Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\TS1 irced product mo. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.32579 0. 0.33475 H 2.10825 0. 1.41204 H 3.38847 -0.00001 0.05766 C 0.42765 -0.77934 -0.80262 H 0.4048 -1.23373 -1.81082 C 0.42765 0.77935 -0.80261 H 0.40478 1.23376 -1.8108 O 1.72237 -1.15215 -0.28311 O 1.72238 1.15215 -0.28312 C -0.60034 0.67067 1.46971 C -0.60034 -0.6707 1.46969 C -0.72397 -1.30238 0.09894 C -2.04034 -0.77325 -0.53634 C -2.04034 0.77328 -0.53632 C -0.72396 1.30238 0.09897 H -0.52215 1.30955 2.33469 H -0.52216 -1.30961 2.33466 H -0.70697 -2.40845 0.14458 H -2.15667 -1.16536 -1.56043 H -2.15668 1.16542 -1.56039 H -0.70695 2.40844 0.14465 H -2.90168 1.15586 0.03947 H -2.90169 -1.15586 0.03942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.099 estimate D2E/DX2 ! ! R2 R(1,3) 1.0982 estimate D2E/DX2 ! ! R3 R(1,8) 1.4399 estimate D2E/DX2 ! ! R4 R(1,9) 1.4399 estimate D2E/DX2 ! ! R5 R(4,5) 1.1061 estimate D2E/DX2 ! ! R6 R(4,6) 1.5587 estimate D2E/DX2 ! ! R7 R(4,8) 1.444 estimate D2E/DX2 ! ! R8 R(4,12) 1.5533 estimate D2E/DX2 ! ! R9 R(6,7) 1.1061 estimate D2E/DX2 ! ! R10 R(6,9) 1.444 estimate D2E/DX2 ! ! R11 R(6,15) 1.5533 estimate D2E/DX2 ! ! R12 R(10,11) 1.3414 estimate D2E/DX2 ! ! R13 R(10,15) 1.5144 estimate D2E/DX2 ! ! R14 R(10,16) 1.0782 estimate D2E/DX2 ! ! R15 R(11,12) 1.5144 estimate D2E/DX2 ! ! R16 R(11,17) 1.0782 estimate D2E/DX2 ! ! R17 R(12,13) 1.5545 estimate D2E/DX2 ! ! R18 R(12,18) 1.1071 estimate D2E/DX2 ! ! R19 R(13,14) 1.5465 estimate D2E/DX2 ! ! R20 R(13,19) 1.1027 estimate D2E/DX2 ! ! R21 R(13,23) 1.1045 estimate D2E/DX2 ! ! R22 R(14,15) 1.5545 estimate D2E/DX2 ! ! R23 R(14,20) 1.1027 estimate D2E/DX2 ! ! R24 R(14,22) 1.1044 estimate D2E/DX2 ! ! R25 R(15,21) 1.1071 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.0312 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.7341 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.7344 estimate D2E/DX2 ! ! A4 A(3,1,8) 107.2923 estimate D2E/DX2 ! ! A5 A(3,1,9) 107.2922 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2901 estimate D2E/DX2 ! ! A7 A(5,4,6) 114.2562 estimate D2E/DX2 ! ! A8 A(5,4,8) 103.9092 estimate D2E/DX2 ! ! A9 A(5,4,12) 112.0497 estimate D2E/DX2 ! ! A10 A(6,4,8) 104.9616 estimate D2E/DX2 ! ! A11 A(6,4,12) 109.6781 estimate D2E/DX2 ! ! A12 A(8,4,12) 111.6541 estimate D2E/DX2 ! ! A13 A(4,6,7) 114.2562 estimate D2E/DX2 ! ! A14 A(4,6,9) 104.9615 estimate D2E/DX2 ! ! A15 A(4,6,15) 109.6782 estimate D2E/DX2 ! ! A16 A(7,6,9) 103.909 estimate D2E/DX2 ! ! A17 A(7,6,15) 112.0493 estimate D2E/DX2 ! ! A18 A(9,6,15) 111.6547 estimate D2E/DX2 ! ! A19 A(1,8,4) 108.8774 estimate D2E/DX2 ! ! A20 A(1,9,6) 108.8773 estimate D2E/DX2 ! ! A21 A(11,10,15) 114.654 estimate D2E/DX2 ! ! A22 A(11,10,16) 126.3396 estimate D2E/DX2 ! ! A23 A(15,10,16) 119.0065 estimate D2E/DX2 ! ! A24 A(10,11,12) 114.654 estimate D2E/DX2 ! ! A25 A(10,11,17) 126.3395 estimate D2E/DX2 ! ! A26 A(12,11,17) 119.0065 estimate D2E/DX2 ! ! A27 A(4,12,11) 108.9295 estimate D2E/DX2 ! ! A28 A(4,12,13) 106.023 estimate D2E/DX2 ! ! A29 A(4,12,18) 110.4239 estimate D2E/DX2 ! ! A30 A(11,12,13) 107.2817 estimate D2E/DX2 ! ! A31 A(11,12,18) 112.2192 estimate D2E/DX2 ! ! A32 A(13,12,18) 111.7099 estimate D2E/DX2 ! ! A33 A(12,13,14) 109.9001 estimate D2E/DX2 ! ! A34 A(12,13,19) 110.3543 estimate D2E/DX2 ! ! A35 A(12,13,23) 109.2363 estimate D2E/DX2 ! ! A36 A(14,13,19) 110.8298 estimate D2E/DX2 ! ! A37 A(14,13,23) 110.268 estimate D2E/DX2 ! ! A38 A(19,13,23) 106.1817 estimate D2E/DX2 ! ! A39 A(13,14,15) 109.9 estimate D2E/DX2 ! ! A40 A(13,14,20) 110.8298 estimate D2E/DX2 ! ! A41 A(13,14,22) 110.2679 estimate D2E/DX2 ! ! A42 A(15,14,20) 110.3544 estimate D2E/DX2 ! ! A43 A(15,14,22) 109.2362 estimate D2E/DX2 ! ! A44 A(20,14,22) 106.1816 estimate D2E/DX2 ! ! A45 A(6,15,10) 108.9299 estimate D2E/DX2 ! ! A46 A(6,15,14) 106.0229 estimate D2E/DX2 ! ! A47 A(6,15,21) 110.4238 estimate D2E/DX2 ! ! A48 A(10,15,14) 107.2814 estimate D2E/DX2 ! ! A49 A(10,15,21) 112.2191 estimate D2E/DX2 ! ! A50 A(14,15,21) 111.7101 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 94.2451 estimate D2E/DX2 ! ! D2 D(3,1,8,4) -138.8857 estimate D2E/DX2 ! ! D3 D(9,1,8,4) -24.3466 estimate D2E/DX2 ! ! D4 D(2,1,9,6) -94.244 estimate D2E/DX2 ! ! D5 D(3,1,9,6) 138.8866 estimate D2E/DX2 ! ! D6 D(8,1,9,6) 24.3475 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.001 estimate D2E/DX2 ! ! D8 D(5,4,6,9) -113.1603 estimate D2E/DX2 ! ! D9 D(5,4,6,15) 126.7591 estimate D2E/DX2 ! ! D10 D(8,4,6,7) 113.1626 estimate D2E/DX2 ! ! D11 D(8,4,6,9) 0.0013 estimate D2E/DX2 ! ! D12 D(8,4,6,15) -120.0793 estimate D2E/DX2 ! ! D13 D(12,4,6,7) -126.7574 estimate D2E/DX2 ! ! D14 D(12,4,6,9) 120.0812 estimate D2E/DX2 ! ! D15 D(12,4,6,15) 0.0006 estimate D2E/DX2 ! ! D16 D(5,4,8,1) 135.1108 estimate D2E/DX2 ! ! D17 D(6,4,8,1) 14.8287 estimate D2E/DX2 ! ! D18 D(12,4,8,1) -103.9294 estimate D2E/DX2 ! ! D19 D(5,4,12,11) 178.2328 estimate D2E/DX2 ! ! D20 D(5,4,12,13) -66.6014 estimate D2E/DX2 ! ! D21 D(5,4,12,18) 54.5708 estimate D2E/DX2 ! ! D22 D(6,4,12,11) -53.7734 estimate D2E/DX2 ! ! D23 D(6,4,12,13) 61.3923 estimate D2E/DX2 ! ! D24 D(6,4,12,18) -177.4355 estimate D2E/DX2 ! ! D25 D(8,4,12,11) 62.1383 estimate D2E/DX2 ! ! D26 D(8,4,12,13) 177.304 estimate D2E/DX2 ! ! D27 D(8,4,12,18) -61.5238 estimate D2E/DX2 ! ! D28 D(4,6,9,1) -14.8309 estimate D2E/DX2 ! ! D29 D(7,6,9,1) -135.1128 estimate D2E/DX2 ! ! D30 D(15,6,9,1) 103.9276 estimate D2E/DX2 ! ! D31 D(4,6,15,10) 53.7724 estimate D2E/DX2 ! ! D32 D(4,6,15,14) -61.393 estimate D2E/DX2 ! ! D33 D(4,6,15,21) 177.4345 estimate D2E/DX2 ! ! D34 D(7,6,15,10) -178.234 estimate D2E/DX2 ! ! D35 D(7,6,15,14) 66.6005 estimate D2E/DX2 ! ! D36 D(7,6,15,21) -54.5719 estimate D2E/DX2 ! ! D37 D(9,6,15,10) -62.1396 estimate D2E/DX2 ! ! D38 D(9,6,15,14) -177.305 estimate D2E/DX2 ! ! D39 D(9,6,15,21) 61.5225 estimate D2E/DX2 ! ! D40 D(15,10,11,12) -0.0001 estimate D2E/DX2 ! ! D41 D(15,10,11,17) 179.9881 estimate D2E/DX2 ! ! D42 D(16,10,11,12) -179.9881 estimate D2E/DX2 ! ! D43 D(16,10,11,17) 0.0002 estimate D2E/DX2 ! ! D44 D(11,10,15,6) -56.6943 estimate D2E/DX2 ! ! D45 D(11,10,15,14) 57.6549 estimate D2E/DX2 ! ! D46 D(11,10,15,21) -179.2825 estimate D2E/DX2 ! ! D47 D(16,10,15,6) 123.2946 estimate D2E/DX2 ! ! D48 D(16,10,15,14) -122.3562 estimate D2E/DX2 ! ! D49 D(16,10,15,21) 0.7065 estimate D2E/DX2 ! ! D50 D(10,11,12,4) 56.6948 estimate D2E/DX2 ! ! D51 D(10,11,12,13) -57.6545 estimate D2E/DX2 ! ! D52 D(10,11,12,18) 179.2828 estimate D2E/DX2 ! ! D53 D(17,11,12,4) -123.2945 estimate D2E/DX2 ! ! D54 D(17,11,12,13) 122.3563 estimate D2E/DX2 ! ! D55 D(17,11,12,18) -0.7064 estimate D2E/DX2 ! ! D56 D(4,12,13,14) -61.5399 estimate D2E/DX2 ! ! D57 D(4,12,13,19) 60.9844 estimate D2E/DX2 ! ! D58 D(4,12,13,23) 177.3614 estimate D2E/DX2 ! ! D59 D(11,12,13,14) 54.7441 estimate D2E/DX2 ! ! D60 D(11,12,13,19) 177.2683 estimate D2E/DX2 ! ! D61 D(11,12,13,23) -66.3546 estimate D2E/DX2 ! ! D62 D(18,12,13,14) 178.1204 estimate D2E/DX2 ! ! D63 D(18,12,13,19) -59.3554 estimate D2E/DX2 ! ! D64 D(18,12,13,23) 57.0217 estimate D2E/DX2 ! ! D65 D(12,13,14,15) 0.0006 estimate D2E/DX2 ! ! D66 D(12,13,14,20) 122.2434 estimate D2E/DX2 ! ! D67 D(12,13,14,22) -120.4762 estimate D2E/DX2 ! ! D68 D(19,13,14,15) -122.242 estimate D2E/DX2 ! ! D69 D(19,13,14,20) 0.0008 estimate D2E/DX2 ! ! D70 D(19,13,14,22) 117.2813 estimate D2E/DX2 ! ! D71 D(23,13,14,15) 120.4775 estimate D2E/DX2 ! ! D72 D(23,13,14,20) -117.2797 estimate D2E/DX2 ! ! D73 D(23,13,14,22) 0.0008 estimate D2E/DX2 ! ! D74 D(13,14,15,6) 61.5392 estimate D2E/DX2 ! ! D75 D(13,14,15,10) -54.745 estimate D2E/DX2 ! ! D76 D(13,14,15,21) -178.1211 estimate D2E/DX2 ! ! D77 D(20,14,15,6) -60.9853 estimate D2E/DX2 ! ! D78 D(20,14,15,10) -177.2695 estimate D2E/DX2 ! ! D79 D(20,14,15,21) 59.3544 estimate D2E/DX2 ! ! D80 D(22,14,15,6) -177.3623 estimate D2E/DX2 ! ! D81 D(22,14,15,10) 66.3535 estimate D2E/DX2 ! ! D82 D(22,14,15,21) -57.0226 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325793 0.000000 0.334753 2 1 0 2.108245 0.000002 1.412043 3 1 0 3.388470 -0.000005 0.057661 4 6 0 0.427645 -0.779337 -0.802624 5 1 0 0.404802 -1.233733 -1.810820 6 6 0 0.427645 0.779348 -0.802611 7 1 0 0.404784 1.233762 -1.810800 8 8 0 1.722366 -1.152146 -0.283106 9 8 0 1.722377 1.152146 -0.283116 10 6 0 -0.600340 0.670665 1.469712 11 6 0 -0.600344 -0.670704 1.469694 12 6 0 -0.723969 -1.302380 0.098937 13 6 0 -2.040345 -0.773252 -0.536343 14 6 0 -2.040343 0.773277 -0.536315 15 6 0 -0.723958 1.302378 0.098971 16 1 0 -0.522149 1.309550 2.334689 17 1 0 -0.522159 -1.309612 2.334655 18 1 0 -0.706974 -2.408445 0.144581 19 1 0 -2.156670 -1.165360 -1.560433 20 1 0 -2.156682 1.165424 -1.560388 21 1 0 -0.706950 2.408441 0.144645 22 1 0 -2.901682 1.155861 0.039474 23 1 0 -2.901693 -1.155856 0.039421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099036 0.000000 3 H 1.098209 1.863686 0.000000 4 C 2.346052 2.887306 3.180241 0.000000 5 H 3.133016 3.848463 3.730359 1.106100 0.000000 6 C 2.346049 2.887298 3.180243 1.558685 2.251556 7 H 3.133024 3.848462 3.730377 2.251557 2.467495 8 O 1.439901 2.085636 2.054131 1.444018 2.019045 9 O 1.439900 2.085640 2.054129 2.382613 3.124468 10 C 3.209389 2.790976 4.284191 2.884921 3.924147 11 C 3.209394 2.790990 4.284193 2.496396 3.476937 12 C 3.324583 3.382585 4.313935 1.553255 2.219461 13 C 4.518837 4.648110 5.515685 2.482321 2.795546 14 C 4.518834 4.648100 5.515685 2.927882 3.410452 15 C 3.324570 3.382560 4.313928 2.544131 3.369460 16 H 3.718258 3.079799 4.710916 3.886938 4.951037 17 H 3.718269 3.079826 4.710923 3.320518 4.248526 18 H 3.877428 3.915678 4.751926 2.199671 2.537634 19 H 5.004225 5.327587 5.892780 2.720657 2.574589 20 H 5.004234 5.327585 5.892794 3.321904 3.518504 21 H 3.877404 3.915635 4.751909 3.513766 4.280802 22 H 5.361875 5.321590 6.395496 3.941895 4.479574 23 H 5.361887 5.321614 6.395504 3.454750 3.789771 6 7 8 9 10 6 C 0.000000 7 H 1.106101 0.000000 8 O 2.382616 3.124488 0.000000 9 O 1.444017 2.019042 2.304292 0.000000 10 C 2.496401 3.476940 3.433653 2.949448 0.000000 11 C 2.884923 3.924145 2.949420 3.433680 1.341369 12 C 2.544130 3.369450 2.480541 3.486441 2.405663 13 C 2.927873 3.410425 3.790209 4.234307 2.860554 14 C 2.482321 2.795533 4.234306 3.790213 2.471494 15 C 1.553255 2.219458 3.486427 2.480547 1.514356 16 H 3.320523 4.248532 4.236820 3.451895 1.078180 17 H 3.886942 4.951037 3.451863 4.236853 2.162345 18 H 3.513767 4.280793 2.768194 4.331568 3.353843 19 H 3.321877 3.518454 4.083951 4.695677 3.869745 20 H 2.720667 2.574584 4.695699 4.083956 3.442164 21 H 2.199669 2.537634 4.331550 2.768192 2.187929 22 H 3.454749 3.789763 5.178105 4.635299 2.752666 23 H 3.941893 4.479552 4.635295 5.178120 3.267742 11 12 13 14 15 11 C 0.000000 12 C 1.514355 0.000000 13 C 2.471498 1.554478 0.000000 14 C 2.860551 2.538649 1.546529 0.000000 15 C 2.405663 2.604758 2.538649 1.554479 0.000000 16 H 2.162345 3.444052 3.858213 3.291681 2.244819 17 H 1.078181 2.244819 3.291687 3.858209 3.444052 18 H 2.187930 1.107137 2.217068 3.516368 3.711142 19 H 3.442166 2.196569 1.102742 2.195601 3.300911 20 H 3.869748 3.300921 2.195602 1.102742 2.196572 21 H 3.353842 3.711142 3.516370 2.217071 1.107136 22 H 3.267725 3.284649 2.189736 1.104449 2.183458 23 H 2.752682 2.183459 1.104450 2.189737 3.284660 16 17 18 19 20 16 H 0.000000 17 H 2.619162 0.000000 18 H 4.319053 2.457237 0.000000 19 H 4.895796 4.226600 2.560069 0.000000 20 H 4.226594 4.895797 4.216766 2.330784 0.000000 21 H 2.457235 4.319052 4.816886 4.216756 2.560069 22 H 3.309654 4.124141 4.187131 2.915958 1.764844 23 H 4.124162 3.309671 2.529195 1.764846 2.915951 21 22 23 21 H 0.000000 22 H 2.529203 0.000000 23 H 4.187145 2.311717 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325793 0.000000 0.334753 2 1 0 2.108245 0.000002 1.412043 3 1 0 3.388470 -0.000005 0.057661 4 6 0 0.427645 -0.779337 -0.802624 5 1 0 0.404802 -1.233733 -1.810820 6 6 0 0.427645 0.779348 -0.802611 7 1 0 0.404784 1.233762 -1.810800 8 8 0 1.722366 -1.152146 -0.283106 9 8 0 1.722377 1.152146 -0.283116 10 6 0 -0.600340 0.670665 1.469712 11 6 0 -0.600344 -0.670704 1.469694 12 6 0 -0.723969 -1.302380 0.098937 13 6 0 -2.040345 -0.773252 -0.536343 14 6 0 -2.040343 0.773277 -0.536315 15 6 0 -0.723958 1.302378 0.098971 16 1 0 -0.522149 1.309550 2.334689 17 1 0 -0.522159 -1.309612 2.334655 18 1 0 -0.706974 -2.408445 0.144581 19 1 0 -2.156670 -1.165360 -1.560433 20 1 0 -2.156682 1.165424 -1.560388 21 1 0 -0.706950 2.408441 0.144645 22 1 0 -2.901682 1.155861 0.039474 23 1 0 -2.901693 -1.155856 0.039421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270358 1.1690902 1.0616044 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.395112042237 -0.000000545705 0.632591584344 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.984005901480 0.000003286947 2.668374650040 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 H3 Shell 3 S 6 bf 6 - 6 6.403280539952 -0.000010254203 0.108963590730 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 C4 Shell 4 SP 6 bf 7 - 10 0.808131971973 -1.472733576756 -1.516739455499 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 H5 Shell 5 S 6 bf 11 - 11 0.764964846801 -2.331417567048 -3.421953783770 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 12 - 15 0.808132353134 1.472754200681 -1.516714889060 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 16 - 16 0.764931435133 2.331472217221 -3.421915989248 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 3.254799989302 -2.177240803242 -0.534992714395 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 3.254821339782 2.177240006955 -0.535011611656 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -1.134477792158 1.267373346764 2.777353266397 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.134485679081 -1.267446706377 2.777319251327 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -1.368103226729 -2.461141320863 0.186963926591 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 -3.855693225239 -1.461233989714 -1.013541291109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 -3.855689067598 1.461282276851 -1.013488378777 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -1.368081802773 2.461137941578 0.187028177280 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -0.986718059868 2.474691008052 4.411922907642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -0.986737597620 -2.474807869606 4.411858656954 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -1.335987601578 -4.551301260189 0.273218586201 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -4.075515713533 -2.202210695782 -2.948790926535 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -4.075537820277 2.202332739133 -2.948705888859 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -1.335941070228 4.551294093136 0.273339528673 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -5.483383791615 2.184261470307 0.074595141551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -5.483405143910 -2.184250556426 0.074494986066 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 388.0248952995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057275534 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16108 -1.10572 -1.04415 -0.96522 -0.96062 Alpha occ. eigenvalues -- -0.95222 -0.85738 -0.80250 -0.77612 -0.76451 Alpha occ. eigenvalues -- -0.66414 -0.63921 -0.63771 -0.61713 -0.58686 Alpha occ. eigenvalues -- -0.55837 -0.53879 -0.51919 -0.51502 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48547 -0.47211 -0.46958 -0.44223 Alpha occ. eigenvalues -- -0.41845 -0.41593 -0.38065 -0.37893 -0.35035 Alpha virt. eigenvalues -- 0.03702 0.06158 0.08179 0.11363 0.12285 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19120 Alpha virt. eigenvalues -- 0.19570 0.20029 0.20332 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23014 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16108 -1.10572 -1.04415 -0.96522 -0.96062 1 1 C 1S 0.25677 0.27667 0.00000 0.30645 0.00001 2 1PX -0.12952 -0.08080 0.00000 0.03016 0.00000 3 1PY 0.00000 0.00000 -0.25074 -0.00001 0.12156 4 1PZ -0.08799 -0.09073 0.00000 0.02294 0.00000 5 2 H 1S 0.09362 0.08479 0.00000 0.15001 0.00001 6 3 H 1S 0.07028 0.09628 0.00000 0.14513 0.00000 7 4 C 1S 0.33659 -0.04041 0.18845 -0.31558 0.17612 8 1PX 0.05545 0.18217 0.11503 -0.00636 -0.11451 9 1PY 0.06919 0.00213 -0.10428 -0.03605 -0.10017 10 1PZ 0.08043 -0.00019 0.06247 0.07129 0.02961 11 5 H 1S 0.10628 -0.02229 0.07511 -0.16510 0.08891 12 6 C 1S 0.33659 -0.04041 -0.18845 -0.31556 -0.17614 13 1PX 0.05545 0.18217 -0.11503 -0.00638 0.11451 14 1PY -0.06919 -0.00213 -0.10428 0.03606 -0.10017 15 1PZ 0.08043 -0.00019 -0.06247 0.07129 -0.02960 16 7 H 1S 0.10628 -0.02229 -0.07511 -0.16509 -0.08892 17 8 O 1S 0.35888 0.34583 0.60363 0.01690 -0.18702 18 1PX -0.08939 0.01340 -0.08230 0.16423 -0.08236 19 1PY 0.16004 0.13590 0.07762 0.05822 -0.04052 20 1PZ 0.00504 0.02178 0.00311 0.12188 -0.03363 21 9 O 1S 0.35888 0.34584 -0.60362 0.01689 0.18702 22 1PX -0.08939 0.01340 0.08230 0.16422 0.08238 23 1PY -0.16004 -0.13591 0.07762 -0.05822 -0.04052 24 1PZ 0.00505 0.02178 -0.00311 0.12188 0.03364 25 10 C 1S 0.18600 -0.23410 -0.03721 0.40386 -0.16679 26 1PX 0.00683 0.02737 -0.00483 -0.00435 0.01034 27 1PY -0.04456 0.05460 -0.02886 -0.12996 -0.12684 28 1PZ -0.07806 0.07970 0.02212 0.03196 0.07900 29 11 C 1S 0.18600 -0.23410 0.03721 0.40385 0.16684 30 1PX 0.00683 0.02736 0.00483 -0.00435 -0.01034 31 1PY 0.04456 -0.05460 -0.02886 0.12997 -0.12682 32 1PZ -0.07806 0.07970 -0.02213 0.03197 -0.07900 33 12 C 1S 0.23155 -0.27151 0.11098 0.00632 0.43033 34 1PX 0.03478 0.05161 0.04113 -0.03780 -0.01615 35 1PY 0.07905 -0.07887 -0.00671 0.02610 -0.02832 36 1PZ -0.01068 -0.00224 -0.01361 0.17126 -0.01693 37 13 C 1S 0.15622 -0.28659 0.03043 -0.07379 0.22732 38 1PX 0.05712 -0.06272 0.01677 -0.01077 0.07492 39 1PY 0.02724 -0.04726 -0.01893 -0.00832 -0.13149 40 1PZ 0.02191 -0.03369 0.00453 0.05656 0.03227 41 14 C 1S 0.15622 -0.28659 -0.03043 -0.07376 -0.22734 42 1PX 0.05712 -0.06272 -0.01677 -0.01076 -0.07492 43 1PY -0.02724 0.04727 -0.01893 0.00834 -0.13148 44 1PZ 0.02191 -0.03369 -0.00453 0.05657 -0.03226 45 15 C 1S 0.23155 -0.27151 -0.11098 0.00637 -0.43033 46 1PX 0.03478 0.05161 -0.04113 -0.03780 0.01615 47 1PY -0.07905 0.07887 -0.00671 -0.02611 -0.02832 48 1PZ -0.01068 -0.00224 0.01361 0.17126 0.01695 49 16 H 1S 0.04947 -0.06542 -0.01752 0.16287 -0.08314 50 17 H 1S 0.04947 -0.06542 0.01752 0.16286 0.08316 51 18 H 1S 0.07132 -0.08593 0.05451 -0.00649 0.20687 52 19 H 1S 0.05792 -0.10704 0.01543 -0.06113 0.10917 53 20 H 1S 0.05792 -0.10704 -0.01543 -0.06111 -0.10918 54 21 H 1S 0.07132 -0.08593 -0.05451 -0.00647 -0.20687 55 22 H 1S 0.05379 -0.10962 -0.01239 -0.01187 -0.10526 56 23 H 1S 0.05379 -0.10962 0.01238 -0.01188 0.10525 6 7 8 9 10 O O O O O Eigenvalues -- -0.95222 -0.85738 -0.80250 -0.77612 -0.76451 1 1 C 1S 0.28349 0.44734 0.00000 -0.03704 0.00000 2 1PX 0.03481 0.10208 0.00000 -0.00629 0.00000 3 1PY 0.00000 0.00000 0.24429 0.00000 0.02805 4 1PZ -0.01613 0.10581 0.00000 0.01452 0.00000 5 2 H 1S 0.10583 0.24328 0.00000 -0.01271 0.00000 6 3 H 1S 0.14254 0.24073 0.00000 -0.02205 0.00000 7 4 C 1S -0.20256 0.18231 0.32925 -0.15490 0.06327 8 1PX -0.01953 -0.16868 0.04338 -0.08821 0.00289 9 1PY -0.02341 0.12978 -0.17182 -0.18278 -0.03100 10 1PZ -0.01536 -0.03512 -0.03863 0.16140 -0.07117 11 5 H 1S -0.07466 0.07432 0.20379 -0.11084 0.07566 12 6 C 1S -0.20257 0.18231 -0.32925 -0.15490 -0.06327 13 1PX -0.01953 -0.16868 -0.04339 -0.08821 -0.00289 14 1PY 0.02340 -0.12978 -0.17182 0.18278 -0.03100 15 1PZ -0.01536 -0.03512 0.03862 0.16141 0.07117 16 7 H 1S -0.07466 0.07432 -0.20379 -0.11084 -0.07566 17 8 O 1S 0.05886 -0.34461 -0.11148 0.14479 0.01159 18 1PX 0.15402 0.10687 -0.28210 0.02323 -0.02070 19 1PY 0.06572 0.14236 -0.06173 -0.10012 -0.00767 20 1PZ 0.08234 0.10649 -0.17235 0.07483 -0.04794 21 9 O 1S 0.05887 -0.34461 0.11148 0.14479 -0.01159 22 1PX 0.15402 0.10687 0.28210 0.02323 0.02070 23 1PY -0.06572 -0.14236 -0.06173 0.10012 -0.00767 24 1PZ 0.08234 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48 1PZ 0.00000 0.00000 0.98123 49 16 H 1S 0.00000 0.00000 0.00000 0.85459 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.85459 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.85897 52 19 H 1S 0.00000 0.86785 53 20 H 1S 0.00000 0.00000 0.86785 54 21 H 1S 0.00000 0.00000 0.00000 0.85897 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85862 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85862 Gross orbital populations: 1 1 1 C 1S 1.12091 2 1PX 0.98407 3 1PY 0.68529 4 1PZ 0.98295 5 2 H 1S 0.88404 6 3 H 1S 0.86585 7 4 C 1S 1.12690 8 1PX 0.79787 9 1PY 0.96709 10 1PZ 1.00727 11 5 H 1S 0.86268 12 6 C 1S 1.12690 13 1PX 0.79787 14 1PY 0.96710 15 1PZ 1.00727 16 7 H 1S 0.86268 17 8 O 1S 1.85953 18 1PX 1.39083 19 1PY 1.44190 20 1PZ 1.79161 21 9 O 1S 1.85953 22 1PX 1.39082 23 1PY 1.44191 24 1PZ 1.79161 25 10 C 1S 1.11709 26 1PX 1.00856 27 1PY 1.00972 28 1PZ 1.02373 29 11 C 1S 1.11709 30 1PX 1.00856 31 1PY 1.00972 32 1PZ 1.02373 33 12 C 1S 1.09984 34 1PX 0.96459 35 1PY 1.07683 36 1PZ 0.98123 37 13 C 1S 1.09420 38 1PX 1.05191 39 1PY 1.00224 40 1PZ 1.12281 41 14 C 1S 1.09420 42 1PX 1.05191 43 1PY 1.00224 44 1PZ 1.12281 45 15 C 1S 1.09984 46 1PX 0.96459 47 1PY 1.07683 48 1PZ 0.98123 49 16 H 1S 0.85459 50 17 H 1S 0.85459 51 18 H 1S 0.85897 52 19 H 1S 0.86785 53 20 H 1S 0.86785 54 21 H 1S 0.85897 55 22 H 1S 0.85862 56 23 H 1S 0.85862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.773212 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884041 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865848 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899124 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862679 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.899125 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 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C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271155 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.271155 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.122497 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854594 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854595 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858969 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867850 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867850 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858969 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858616 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858616 Mulliken charges: 1 1 C 0.226788 2 H 0.115959 3 H 0.134152 4 C 0.100876 5 H 0.137321 6 C 0.100875 7 H 0.137322 8 O -0.483869 9 O -0.483866 10 C -0.159100 11 C -0.159096 12 C -0.122496 13 C -0.271155 14 C -0.271155 15 C -0.122497 16 H 0.145406 17 H 0.145405 18 H 0.141031 19 H 0.132150 20 H 0.132150 21 H 0.141031 22 H 0.141384 23 H 0.141384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476899 4 C 0.238197 6 C 0.238197 8 O -0.483869 9 O -0.483866 10 C -0.013694 11 C -0.013691 12 C 0.018534 13 C 0.002379 14 C 0.002379 15 C 0.018534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2755 Y= 0.0000 Z= -0.0426 Tot= 2.2759 N-N= 3.880248952995D+02 E-N=-6.996472453191D+02 KE=-3.767635016540D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161082 -1.095920 2 O -1.105719 -1.061046 3 O -1.044151 -0.880932 4 O -0.965224 -0.968669 5 O -0.960616 -0.977927 6 O -0.952215 -0.970784 7 O -0.857376 -0.813701 8 O -0.802497 -0.762435 9 O -0.776118 -0.784131 10 O -0.764515 -0.803387 11 O -0.664139 -0.665826 12 O -0.639215 -0.620168 13 O -0.637710 -0.600837 14 O -0.617133 -0.571929 15 O -0.586862 -0.570383 16 O -0.558366 -0.553546 17 O -0.538790 -0.535964 18 O -0.519195 -0.512648 19 O -0.515018 -0.473701 20 O -0.509300 -0.489379 21 O -0.488224 -0.484702 22 O -0.485465 -0.504047 23 O -0.472114 -0.407474 24 O -0.469575 -0.454712 25 O -0.442226 -0.413291 26 O -0.418449 -0.423981 27 O -0.415935 -0.435107 28 O -0.380648 -0.365263 29 O -0.378932 -0.316825 30 O -0.350346 -0.319462 31 V 0.037020 -0.293515 32 V 0.061583 -0.199083 33 V 0.081791 -0.166983 34 V 0.113629 -0.178175 35 V 0.122850 -0.229318 36 V 0.126011 -0.214169 37 V 0.132971 -0.196217 38 V 0.135864 -0.212098 39 V 0.141729 -0.219144 40 V 0.148367 -0.205002 41 V 0.155021 -0.244243 42 V 0.165022 -0.119856 43 V 0.171557 -0.229355 44 V 0.190364 -0.272772 45 V 0.191202 -0.275409 46 V 0.195700 -0.269773 47 V 0.200294 -0.243826 48 V 0.203324 -0.252130 49 V 0.208822 -0.260442 50 V 0.209823 -0.273685 51 V 0.212799 -0.248358 52 V 0.224452 -0.266564 53 V 0.224955 -0.245968 54 V 0.227058 -0.257698 55 V 0.227440 -0.255414 56 V 0.230140 -0.230130 Total kinetic energy from orbitals=-3.767635016540D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037955 -0.000000090 0.000044508 2 1 0.000006391 0.000000206 0.000002369 3 1 0.000000742 -0.000000011 0.000013638 4 6 -0.000022904 -0.000013117 -0.000025255 5 1 0.000004059 0.000008470 0.000019650 6 6 -0.000023080 0.000013255 -0.000026557 7 1 0.000004229 -0.000008800 0.000019914 8 8 0.000043511 -0.000016148 -0.000043961 9 8 0.000043358 0.000016146 -0.000042861 10 6 -0.000017003 -0.000002678 0.000018987 11 6 -0.000018120 0.000002667 0.000019496 12 6 -0.000031387 -0.000002172 -0.000010839 13 6 0.000005312 -0.000009918 0.000010054 14 6 0.000005678 0.000010065 0.000010069 15 6 -0.000031852 0.000001672 -0.000010457 16 1 -0.000000805 0.000000118 0.000000852 17 1 -0.000000688 -0.000000102 0.000000691 18 1 -0.000003124 -0.000001402 -0.000002217 19 1 0.000002770 -0.000000084 0.000000988 20 1 0.000003011 0.000000038 0.000000839 21 1 -0.000003357 0.000001632 -0.000002360 22 1 -0.000002570 0.000001796 0.000001363 23 1 -0.000002127 -0.000001544 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044508 RMS 0.000016845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055659 RMS 0.000012271 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01318 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07635 0.07750 0.07844 0.07857 0.08366 Eigenvalues --- 0.08527 0.08782 0.09459 0.10153 0.10228 Eigenvalues --- 0.11382 0.11859 0.12317 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20529 0.23539 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28074 Eigenvalues --- 0.30087 0.32905 0.32905 0.33016 0.33016 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33789 Eigenvalues --- 0.33881 0.35846 0.36045 0.36215 0.36215 Eigenvalues --- 0.39012 0.39099 0.50957 RFO step: Lambda=-1.42422163D-07 EMin= 3.63910605D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020525 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 R2 2.07531 0.00000 0.00000 -0.00001 -0.00001 2.07531 R3 2.72102 0.00003 0.00000 0.00009 0.00009 2.72111 R4 2.72102 0.00003 0.00000 0.00009 0.00009 2.72111 R5 2.09023 -0.00002 0.00000 -0.00007 -0.00007 2.09016 R6 2.94549 0.00001 0.00000 0.00000 0.00000 2.94549 R7 2.72880 0.00006 0.00000 0.00014 0.00014 2.72894 R8 2.93523 0.00005 0.00000 0.00017 0.00017 2.93539 R9 2.09023 -0.00002 0.00000 -0.00007 -0.00007 2.09016 R10 2.72880 0.00006 0.00000 0.00014 0.00014 2.72894 R11 2.93523 0.00005 0.00000 0.00017 0.00017 2.93539 R12 2.53482 0.00000 0.00000 0.00001 0.00001 2.53483 R13 2.86172 0.00002 0.00000 0.00006 0.00006 2.86178 R14 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R15 2.86172 0.00002 0.00000 0.00006 0.00006 2.86178 R16 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R17 2.93754 -0.00001 0.00000 -0.00004 -0.00004 2.93750 R18 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 R19 2.92252 0.00000 0.00000 0.00004 0.00004 2.92256 R20 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R21 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R22 2.93754 -0.00001 0.00000 -0.00004 -0.00004 2.93750 R23 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R24 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R25 2.09218 0.00000 0.00000 0.00000 0.00000 2.09219 A1 2.02513 -0.00001 0.00000 -0.00007 -0.00007 2.02505 A2 1.91522 0.00001 0.00000 0.00006 0.00006 1.91528 A3 1.91523 0.00001 0.00000 0.00006 0.00006 1.91529 A4 1.87260 0.00001 0.00000 0.00005 0.00005 1.87265 A5 1.87260 0.00001 0.00000 0.00005 0.00005 1.87265 A6 1.85511 -0.00003 0.00000 -0.00015 -0.00015 1.85496 A7 1.99415 0.00000 0.00000 -0.00007 -0.00007 1.99407 A8 1.81356 -0.00001 0.00000 -0.00011 -0.00011 1.81345 A9 1.95564 0.00000 0.00000 -0.00006 -0.00006 1.95558 A10 1.83193 -0.00001 0.00000 -0.00003 -0.00003 1.83189 A11 1.91424 -0.00001 0.00000 -0.00002 -0.00002 1.91423 A12 1.94873 0.00003 0.00000 0.00032 0.00032 1.94905 A13 1.99415 0.00000 0.00000 -0.00007 -0.00007 1.99407 A14 1.83192 -0.00001 0.00000 -0.00003 -0.00003 1.83189 A15 1.91425 -0.00001 0.00000 -0.00002 -0.00002 1.91423 A16 1.81355 -0.00001 0.00000 -0.00011 -0.00011 1.81344 A17 1.95563 0.00000 0.00000 -0.00006 -0.00006 1.95557 A18 1.94874 0.00003 0.00000 0.00031 0.00031 1.94905 A19 1.90027 0.00002 0.00000 0.00001 0.00001 1.90028 A20 1.90027 0.00002 0.00000 0.00001 0.00001 1.90028 A21 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A22 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A23 2.07705 0.00000 0.00000 0.00001 0.00001 2.07706 A24 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A25 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A26 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A27 1.90118 0.00002 0.00000 0.00016 0.00016 1.90134 A28 1.85045 0.00000 0.00000 -0.00002 -0.00002 1.85043 A29 1.92726 0.00000 0.00000 0.00000 0.00000 1.92726 A30 1.87242 -0.00001 0.00000 -0.00011 -0.00011 1.87231 A31 1.95859 0.00000 0.00000 0.00002 0.00002 1.95861 A32 1.94971 0.00000 0.00000 -0.00004 -0.00004 1.94966 A33 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A34 1.92605 0.00000 0.00000 -0.00003 -0.00003 1.92601 A35 1.90653 0.00000 0.00000 0.00001 0.00001 1.90655 A36 1.93434 0.00000 0.00000 -0.00001 -0.00001 1.93434 A37 1.92454 0.00000 0.00000 0.00002 0.00002 1.92456 A38 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A39 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A40 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A41 1.92454 0.00000 0.00000 0.00002 0.00002 1.92456 A42 1.92605 0.00000 0.00000 -0.00003 -0.00003 1.92602 A43 1.90653 0.00000 0.00000 0.00001 0.00001 1.90654 A44 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A45 1.90118 0.00002 0.00000 0.00016 0.00016 1.90134 A46 1.85045 0.00000 0.00000 -0.00002 -0.00002 1.85043 A47 1.92726 0.00000 0.00000 0.00000 0.00000 1.92726 A48 1.87241 -0.00001 0.00000 -0.00011 -0.00011 1.87231 A49 1.95859 0.00000 0.00000 0.00002 0.00002 1.95861 A50 1.94971 0.00000 0.00000 -0.00004 -0.00004 1.94966 D1 1.64489 0.00000 0.00000 -0.00037 -0.00037 1.64452 D2 -2.42401 0.00000 0.00000 -0.00038 -0.00038 -2.42440 D3 -0.42493 0.00000 0.00000 -0.00038 -0.00038 -0.42531 D4 -1.64487 0.00000 0.00000 0.00036 0.00036 -1.64451 D5 2.42403 0.00000 0.00000 0.00038 0.00038 2.42441 D6 0.42494 0.00000 0.00000 0.00037 0.00037 0.42532 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 -1.97502 0.00002 0.00000 0.00018 0.00018 -1.97484 D9 2.21236 -0.00001 0.00000 -0.00016 -0.00016 2.21221 D10 1.97506 -0.00002 0.00000 -0.00020 -0.00020 1.97486 D11 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 -2.09578 -0.00003 0.00000 -0.00035 -0.00035 -2.09613 D13 -2.21233 0.00001 0.00000 0.00014 0.00014 -2.21219 D14 2.09581 0.00003 0.00000 0.00033 0.00033 2.09615 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D16 2.35813 0.00000 0.00000 0.00010 0.00010 2.35823 D17 0.25881 0.00001 0.00000 0.00025 0.00025 0.25906 D18 -1.81391 0.00000 0.00000 0.00013 0.00013 -1.81378 D19 3.11075 0.00001 0.00000 0.00025 0.00025 3.11100 D20 -1.16241 0.00000 0.00000 0.00018 0.00018 -1.16223 D21 0.95244 0.00000 0.00000 0.00012 0.00012 0.95256 D22 -0.93852 0.00000 0.00000 0.00009 0.00009 -0.93843 D23 1.07150 0.00000 0.00000 0.00003 0.00003 1.07152 D24 -3.09683 0.00000 0.00000 -0.00004 -0.00004 -3.09687 D25 1.08452 0.00001 0.00000 0.00022 0.00022 1.08474 D26 3.09454 0.00000 0.00000 0.00016 0.00016 3.09470 D27 -1.07379 0.00000 0.00000 0.00010 0.00010 -1.07370 D28 -0.25885 -0.00001 0.00000 -0.00024 -0.00024 -0.25908 D29 -2.35816 0.00000 0.00000 -0.00009 -0.00009 -2.35825 D30 1.81388 0.00000 0.00000 -0.00012 -0.00012 1.81376 D31 0.93851 0.00000 0.00000 -0.00008 -0.00008 0.93842 D32 -1.07151 0.00000 0.00000 -0.00002 -0.00002 -1.07153 D33 3.09682 0.00000 0.00000 0.00005 0.00005 3.09686 D34 -3.11077 -0.00001 0.00000 -0.00024 -0.00024 -3.11101 D35 1.16240 0.00000 0.00000 -0.00018 -0.00018 1.16222 D36 -0.95246 0.00000 0.00000 -0.00011 -0.00011 -0.95257 D37 -1.08454 -0.00001 0.00000 -0.00021 -0.00021 -1.08475 D38 -3.09456 0.00000 0.00000 -0.00015 -0.00015 -3.09471 D39 1.07377 0.00000 0.00000 -0.00008 -0.00008 1.07369 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D42 -3.14139 0.00000 0.00000 -0.00001 -0.00001 -3.14140 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.98950 0.00000 0.00000 0.00009 0.00009 -0.98941 D45 1.00627 0.00001 0.00000 0.00008 0.00008 1.00635 D46 -3.12907 0.00000 0.00000 -0.00004 -0.00004 -3.12911 D47 2.15190 0.00000 0.00000 0.00010 0.00010 2.15200 D48 -2.13552 0.00000 0.00000 0.00010 0.00010 -2.13542 D49 0.01233 0.00000 0.00000 -0.00002 -0.00002 0.01231 D50 0.98951 0.00000 0.00000 -0.00010 -0.00010 0.98941 D51 -1.00626 -0.00001 0.00000 -0.00009 -0.00009 -1.00635 D52 3.12908 0.00000 0.00000 0.00003 0.00003 3.12910 D53 -2.15189 0.00000 0.00000 -0.00010 -0.00010 -2.15200 D54 2.13552 0.00000 0.00000 -0.00010 -0.00010 2.13542 D55 -0.01233 0.00000 0.00000 0.00002 0.00002 -0.01231 D56 -1.07407 0.00000 0.00000 -0.00003 -0.00003 -1.07411 D57 1.06438 -0.00001 0.00000 -0.00006 -0.00006 1.06432 D58 3.09554 -0.00001 0.00000 -0.00006 -0.00006 3.09548 D59 0.95546 0.00001 0.00000 0.00009 0.00009 0.95555 D60 3.09392 0.00001 0.00000 0.00006 0.00006 3.09398 D61 -1.15811 0.00001 0.00000 0.00006 0.00006 -1.15805 D62 3.10879 0.00000 0.00000 0.00000 0.00000 3.10879 D63 -1.03595 0.00000 0.00000 -0.00002 -0.00002 -1.03597 D64 0.99522 0.00000 0.00000 -0.00002 -0.00002 0.99519 D65 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D66 2.13355 0.00000 0.00000 -0.00005 -0.00005 2.13350 D67 -2.10271 0.00000 0.00000 -0.00003 -0.00003 -2.10274 D68 -2.13352 0.00000 0.00000 0.00004 0.00004 -2.13349 D69 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D70 2.04694 0.00000 0.00000 0.00001 0.00001 2.04696 D71 2.10273 0.00000 0.00000 0.00002 0.00002 2.10275 D72 -2.04692 0.00000 0.00000 -0.00003 -0.00003 -2.04694 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D74 1.07406 0.00000 0.00000 0.00004 0.00004 1.07410 D75 -0.95548 -0.00001 0.00000 -0.00008 -0.00008 -0.95556 D76 -3.10880 0.00000 0.00000 0.00000 0.00000 -3.10880 D77 -1.06439 0.00001 0.00000 0.00007 0.00007 -1.06432 D78 -3.09394 -0.00001 0.00000 -0.00005 -0.00005 -3.09399 D79 1.03593 0.00000 0.00000 0.00003 0.00003 1.03596 D80 -3.09556 0.00001 0.00000 0.00007 0.00007 -3.09549 D81 1.15809 -0.00001 0.00000 -0.00005 -0.00005 1.15804 D82 -0.99523 0.00000 0.00000 0.00003 0.00003 -0.99520 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-7.121034D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.099 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4399 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4399 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1061 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5587 -DE/DX = 0.0 ! ! R7 R(4,8) 1.444 -DE/DX = 0.0001 ! ! R8 R(4,12) 1.5533 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1061 -DE/DX = 0.0 ! ! R10 R(6,9) 1.444 -DE/DX = 0.0001 ! ! R11 R(6,15) 1.5533 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5144 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0782 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5144 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0782 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5545 -DE/DX = 0.0 ! ! R18 R(12,18) 1.1071 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5465 -DE/DX = 0.0 ! ! R20 R(13,19) 1.1027 -DE/DX = 0.0 ! ! R21 R(13,23) 1.1045 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5545 -DE/DX = 0.0 ! ! R23 R(14,20) 1.1027 -DE/DX = 0.0 ! ! R24 R(14,22) 1.1044 -DE/DX = 0.0 ! ! R25 R(15,21) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.0312 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.7341 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7344 -DE/DX = 0.0 ! ! A4 A(3,1,8) 107.2923 -DE/DX = 0.0 ! ! A5 A(3,1,9) 107.2922 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2901 -DE/DX = 0.0 ! ! A7 A(5,4,6) 114.2562 -DE/DX = 0.0 ! ! A8 A(5,4,8) 103.9092 -DE/DX = 0.0 ! ! A9 A(5,4,12) 112.0497 -DE/DX = 0.0 ! ! A10 A(6,4,8) 104.9616 -DE/DX = 0.0 ! ! A11 A(6,4,12) 109.6781 -DE/DX = 0.0 ! ! A12 A(8,4,12) 111.6541 -DE/DX = 0.0 ! ! A13 A(4,6,7) 114.2562 -DE/DX = 0.0 ! ! A14 A(4,6,9) 104.9615 -DE/DX = 0.0 ! ! A15 A(4,6,15) 109.6782 -DE/DX = 0.0 ! ! A16 A(7,6,9) 103.909 -DE/DX = 0.0 ! ! A17 A(7,6,15) 112.0493 -DE/DX = 0.0 ! ! A18 A(9,6,15) 111.6547 -DE/DX = 0.0 ! ! A19 A(1,8,4) 108.8774 -DE/DX = 0.0 ! ! A20 A(1,9,6) 108.8773 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.654 -DE/DX = 0.0 ! ! A22 A(11,10,16) 126.3396 -DE/DX = 0.0 ! ! A23 A(15,10,16) 119.0065 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.654 -DE/DX = 0.0 ! ! A25 A(10,11,17) 126.3395 -DE/DX = 0.0 ! ! A26 A(12,11,17) 119.0065 -DE/DX = 0.0 ! ! A27 A(4,12,11) 108.9295 -DE/DX = 0.0 ! ! A28 A(4,12,13) 106.023 -DE/DX = 0.0 ! ! A29 A(4,12,18) 110.4239 -DE/DX = 0.0 ! ! A30 A(11,12,13) 107.2817 -DE/DX = 0.0 ! ! A31 A(11,12,18) 112.2192 -DE/DX = 0.0 ! ! A32 A(13,12,18) 111.7099 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.9001 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.3543 -DE/DX = 0.0 ! ! A35 A(12,13,23) 109.2363 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.8298 -DE/DX = 0.0 ! ! A37 A(14,13,23) 110.268 -DE/DX = 0.0 ! ! A38 A(19,13,23) 106.1817 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.9 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.8298 -DE/DX = 0.0 ! ! A41 A(13,14,22) 110.2679 -DE/DX = 0.0 ! ! A42 A(15,14,20) 110.3544 -DE/DX = 0.0 ! ! A43 A(15,14,22) 109.2362 -DE/DX = 0.0 ! ! A44 A(20,14,22) 106.1816 -DE/DX = 0.0 ! ! A45 A(6,15,10) 108.9299 -DE/DX = 0.0 ! ! A46 A(6,15,14) 106.0229 -DE/DX = 0.0 ! ! A47 A(6,15,21) 110.4238 -DE/DX = 0.0 ! ! A48 A(10,15,14) 107.2814 -DE/DX = 0.0 ! ! A49 A(10,15,21) 112.2191 -DE/DX = 0.0 ! ! A50 A(14,15,21) 111.7101 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 94.2451 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -138.8857 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) -24.3466 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -94.244 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 138.8866 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) 24.3475 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.001 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) -113.1603 -DE/DX = 0.0 ! ! D9 D(5,4,6,15) 126.7591 -DE/DX = 0.0 ! ! D10 D(8,4,6,7) 113.1626 -DE/DX = 0.0 ! ! D11 D(8,4,6,9) 0.0013 -DE/DX = 0.0 ! ! D12 D(8,4,6,15) -120.0793 -DE/DX = 0.0 ! ! D13 D(12,4,6,7) -126.7574 -DE/DX = 0.0 ! ! D14 D(12,4,6,9) 120.0812 -DE/DX = 0.0 ! ! D15 D(12,4,6,15) 0.0006 -DE/DX = 0.0 ! ! D16 D(5,4,8,1) 135.1108 -DE/DX = 0.0 ! ! D17 D(6,4,8,1) 14.8287 -DE/DX = 0.0 ! ! D18 D(12,4,8,1) -103.9294 -DE/DX = 0.0 ! ! D19 D(5,4,12,11) 178.2328 -DE/DX = 0.0 ! ! D20 D(5,4,12,13) -66.6014 -DE/DX = 0.0 ! ! D21 D(5,4,12,18) 54.5708 -DE/DX = 0.0 ! ! D22 D(6,4,12,11) -53.7734 -DE/DX = 0.0 ! ! D23 D(6,4,12,13) 61.3923 -DE/DX = 0.0 ! ! D24 D(6,4,12,18) -177.4355 -DE/DX = 0.0 ! ! D25 D(8,4,12,11) 62.1383 -DE/DX = 0.0 ! ! D26 D(8,4,12,13) 177.304 -DE/DX = 0.0 ! ! D27 D(8,4,12,18) -61.5238 -DE/DX = 0.0 ! ! D28 D(4,6,9,1) -14.8309 -DE/DX = 0.0 ! ! D29 D(7,6,9,1) -135.1128 -DE/DX = 0.0 ! ! D30 D(15,6,9,1) 103.9276 -DE/DX = 0.0 ! ! D31 D(4,6,15,10) 53.7724 -DE/DX = 0.0 ! ! D32 D(4,6,15,14) -61.393 -DE/DX = 0.0 ! ! D33 D(4,6,15,21) 177.4345 -DE/DX = 0.0 ! ! D34 D(7,6,15,10) -178.234 -DE/DX = 0.0 ! ! D35 D(7,6,15,14) 66.6005 -DE/DX = 0.0 ! ! D36 D(7,6,15,21) -54.5719 -DE/DX = 0.0 ! ! D37 D(9,6,15,10) -62.1396 -DE/DX = 0.0 ! ! D38 D(9,6,15,14) -177.305 -DE/DX = 0.0 ! ! D39 D(9,6,15,21) 61.5225 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) -0.0001 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 179.9881 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -179.9881 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0002 -DE/DX = 0.0 ! ! D44 D(11,10,15,6) -56.6943 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 57.6549 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -179.2825 -DE/DX = 0.0 ! ! D47 D(16,10,15,6) 123.2946 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -122.3562 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) 0.7065 -DE/DX = 0.0 ! ! D50 D(10,11,12,4) 56.6948 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -57.6545 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 179.2828 -DE/DX = 0.0 ! ! D53 D(17,11,12,4) -123.2945 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 122.3563 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) -0.7064 -DE/DX = 0.0 ! ! D56 D(4,12,13,14) -61.5399 -DE/DX = 0.0 ! ! D57 D(4,12,13,19) 60.9844 -DE/DX = 0.0 ! ! D58 D(4,12,13,23) 177.3614 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 54.7441 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 177.2683 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -66.3546 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) 178.1204 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -59.3554 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 57.0217 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0006 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 122.2434 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.4762 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -122.242 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0008 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 117.2813 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.4775 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -117.2797 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0008 -DE/DX = 0.0 ! ! D74 D(13,14,15,6) 61.5392 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -54.745 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) -178.1211 -DE/DX = 0.0 ! ! D77 D(20,14,15,6) -60.9853 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -177.2695 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 59.3544 -DE/DX = 0.0 ! ! D80 D(22,14,15,6) -177.3623 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 66.3535 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -57.0226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325793 0.000000 0.334753 2 1 0 2.108245 0.000002 1.412043 3 1 0 3.388470 -0.000005 0.057661 4 6 0 0.427645 -0.779337 -0.802624 5 1 0 0.404802 -1.233733 -1.810820 6 6 0 0.427645 0.779348 -0.802611 7 1 0 0.404784 1.233762 -1.810800 8 8 0 1.722366 -1.152146 -0.283106 9 8 0 1.722377 1.152146 -0.283116 10 6 0 -0.600340 0.670665 1.469712 11 6 0 -0.600344 -0.670704 1.469694 12 6 0 -0.723969 -1.302380 0.098937 13 6 0 -2.040345 -0.773252 -0.536343 14 6 0 -2.040343 0.773277 -0.536315 15 6 0 -0.723958 1.302378 0.098971 16 1 0 -0.522149 1.309550 2.334689 17 1 0 -0.522159 -1.309612 2.334655 18 1 0 -0.706974 -2.408445 0.144581 19 1 0 -2.156670 -1.165360 -1.560433 20 1 0 -2.156682 1.165424 -1.560388 21 1 0 -0.706950 2.408441 0.144645 22 1 0 -2.901682 1.155861 0.039474 23 1 0 -2.901693 -1.155856 0.039421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099036 0.000000 3 H 1.098209 1.863686 0.000000 4 C 2.346052 2.887306 3.180241 0.000000 5 H 3.133016 3.848463 3.730359 1.106100 0.000000 6 C 2.346049 2.887298 3.180243 1.558685 2.251556 7 H 3.133024 3.848462 3.730377 2.251557 2.467495 8 O 1.439901 2.085636 2.054131 1.444018 2.019045 9 O 1.439900 2.085640 2.054129 2.382613 3.124468 10 C 3.209389 2.790976 4.284191 2.884921 3.924147 11 C 3.209394 2.790990 4.284193 2.496396 3.476937 12 C 3.324583 3.382585 4.313935 1.553255 2.219461 13 C 4.518837 4.648110 5.515685 2.482321 2.795546 14 C 4.518834 4.648100 5.515685 2.927882 3.410452 15 C 3.324570 3.382560 4.313928 2.544131 3.369460 16 H 3.718258 3.079799 4.710916 3.886938 4.951037 17 H 3.718269 3.079826 4.710923 3.320518 4.248526 18 H 3.877428 3.915678 4.751926 2.199671 2.537634 19 H 5.004225 5.327587 5.892780 2.720657 2.574589 20 H 5.004234 5.327585 5.892794 3.321904 3.518504 21 H 3.877404 3.915635 4.751909 3.513766 4.280802 22 H 5.361875 5.321590 6.395496 3.941895 4.479574 23 H 5.361887 5.321614 6.395504 3.454750 3.789771 6 7 8 9 10 6 C 0.000000 7 H 1.106101 0.000000 8 O 2.382616 3.124488 0.000000 9 O 1.444017 2.019042 2.304292 0.000000 10 C 2.496401 3.476940 3.433653 2.949448 0.000000 11 C 2.884923 3.924145 2.949420 3.433680 1.341369 12 C 2.544130 3.369450 2.480541 3.486441 2.405663 13 C 2.927873 3.410425 3.790209 4.234307 2.860554 14 C 2.482321 2.795533 4.234306 3.790213 2.471494 15 C 1.553255 2.219458 3.486427 2.480547 1.514356 16 H 3.320523 4.248532 4.236820 3.451895 1.078180 17 H 3.886942 4.951037 3.451863 4.236853 2.162345 18 H 3.513767 4.280793 2.768194 4.331568 3.353843 19 H 3.321877 3.518454 4.083951 4.695677 3.869745 20 H 2.720667 2.574584 4.695699 4.083956 3.442164 21 H 2.199669 2.537634 4.331550 2.768192 2.187929 22 H 3.454749 3.789763 5.178105 4.635299 2.752666 23 H 3.941893 4.479552 4.635295 5.178120 3.267742 11 12 13 14 15 11 C 0.000000 12 C 1.514355 0.000000 13 C 2.471498 1.554478 0.000000 14 C 2.860551 2.538649 1.546529 0.000000 15 C 2.405663 2.604758 2.538649 1.554479 0.000000 16 H 2.162345 3.444052 3.858213 3.291681 2.244819 17 H 1.078181 2.244819 3.291687 3.858209 3.444052 18 H 2.187930 1.107137 2.217068 3.516368 3.711142 19 H 3.442166 2.196569 1.102742 2.195601 3.300911 20 H 3.869748 3.300921 2.195602 1.102742 2.196572 21 H 3.353842 3.711142 3.516370 2.217071 1.107136 22 H 3.267725 3.284649 2.189736 1.104449 2.183458 23 H 2.752682 2.183459 1.104450 2.189737 3.284660 16 17 18 19 20 16 H 0.000000 17 H 2.619162 0.000000 18 H 4.319053 2.457237 0.000000 19 H 4.895796 4.226600 2.560069 0.000000 20 H 4.226594 4.895797 4.216766 2.330784 0.000000 21 H 2.457235 4.319052 4.816886 4.216756 2.560069 22 H 3.309654 4.124141 4.187131 2.915958 1.764844 23 H 4.124162 3.309671 2.529195 1.764846 2.915951 21 22 23 21 H 0.000000 22 H 2.529203 0.000000 23 H 4.187145 2.311717 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325793 0.000000 0.334753 2 1 0 2.108245 0.000002 1.412043 3 1 0 3.388470 -0.000005 0.057661 4 6 0 0.427645 -0.779337 -0.802624 5 1 0 0.404802 -1.233733 -1.810820 6 6 0 0.427645 0.779348 -0.802611 7 1 0 0.404784 1.233762 -1.810800 8 8 0 1.722366 -1.152146 -0.283106 9 8 0 1.722377 1.152146 -0.283116 10 6 0 -0.600340 0.670665 1.469712 11 6 0 -0.600344 -0.670704 1.469694 12 6 0 -0.723969 -1.302380 0.098937 13 6 0 -2.040345 -0.773252 -0.536343 14 6 0 -2.040343 0.773277 -0.536315 15 6 0 -0.723958 1.302378 0.098971 16 1 0 -0.522149 1.309550 2.334689 17 1 0 -0.522159 -1.309612 2.334655 18 1 0 -0.706974 -2.408445 0.144581 19 1 0 -2.156670 -1.165360 -1.560433 20 1 0 -2.156682 1.165424 -1.560388 21 1 0 -0.706950 2.408441 0.144645 22 1 0 -2.901682 1.155861 0.039474 23 1 0 -2.901693 -1.155856 0.039421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270358 1.1690902 1.0616044 1|1| IMPERIAL COLLEGE-CHWS-125|FOpt|RPM6|ZDO|C9H12O2|YTL14|08-Mar-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.325793,0.,0.334753|H,2.108245,0. 000002,1.412043|H,3.38847,-0.000005,0.057661|C,0.427645,-0.779337,-0.8 02624|H,0.404802,-1.233733,-1.81082|C,0.427645,0.779348,-0.802611|H,0. 404784,1.233762,-1.8108|O,1.722366,-1.152146,-0.283106|O,1.722377,1.15 2146,-0.283116|C,-0.60034,0.670665,1.469712|C,-0.600344,-0.670704,1.46 9694|C,-0.723969,-1.30238,0.098937|C,-2.040345,-0.773252,-0.536343|C,- 2.040343,0.773277,-0.536315|C,-0.723958,1.302378,0.098971|H,-0.522149, 1.30955,2.334689|H,-0.522159,-1.309612,2.334655|H,-0.706974,-2.408445, 0.144581|H,-2.15667,-1.16536,-1.560433|H,-2.156682,1.165424,-1.560388| H,-0.70695,2.408441,0.144645|H,-2.901682,1.155861,0.039474|H,-2.901693 ,-1.155856,0.039421||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140573| RMSD=2.360e-009|RMSF=1.684e-005|Dipole=-0.8952695,0.000008,-0.0167415| PG=C01 [X(C9H12O2)]||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 11:37:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\TS1 irced product mo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.325793,0.,0.334753 H,0,2.108245,0.000002,1.412043 H,0,3.38847,-0.000005,0.057661 C,0,0.427645,-0.779337,-0.802624 H,0,0.404802,-1.233733,-1.81082 C,0,0.427645,0.779348,-0.802611 H,0,0.404784,1.233762,-1.8108 O,0,1.722366,-1.152146,-0.283106 O,0,1.722377,1.152146,-0.283116 C,0,-0.60034,0.670665,1.469712 C,0,-0.600344,-0.670704,1.469694 C,0,-0.723969,-1.30238,0.098937 C,0,-2.040345,-0.773252,-0.536343 C,0,-2.040343,0.773277,-0.536315 C,0,-0.723958,1.302378,0.098971 H,0,-0.522149,1.30955,2.334689 H,0,-0.522159,-1.309612,2.334655 H,0,-0.706974,-2.408445,0.144581 H,0,-2.15667,-1.16536,-1.560433 H,0,-2.156682,1.165424,-1.560388 H,0,-0.70695,2.408441,0.144645 H,0,-2.901682,1.155861,0.039474 H,0,-2.901693,-1.155856,0.039421 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.099 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4399 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4399 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1061 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.5587 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.444 calculate D2E/DX2 analytically ! ! R8 R(4,12) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1061 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.444 calculate D2E/DX2 analytically ! ! R11 R(6,15) 1.5533 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5144 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0782 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.5144 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5545 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.1071 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5465 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.1045 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5545 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1027 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.1044 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.1071 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.0312 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.7341 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.7344 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 107.2923 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 107.2922 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2901 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 114.2562 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 103.9092 calculate D2E/DX2 analytically ! ! A9 A(5,4,12) 112.0497 calculate D2E/DX2 analytically ! ! A10 A(6,4,8) 104.9616 calculate D2E/DX2 analytically ! ! A11 A(6,4,12) 109.6781 calculate D2E/DX2 analytically ! ! A12 A(8,4,12) 111.6541 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 114.2562 calculate D2E/DX2 analytically ! ! A14 A(4,6,9) 104.9615 calculate D2E/DX2 analytically ! ! A15 A(4,6,15) 109.6782 calculate D2E/DX2 analytically ! ! A16 A(7,6,9) 103.909 calculate D2E/DX2 analytically ! ! A17 A(7,6,15) 112.0493 calculate D2E/DX2 analytically ! ! A18 A(9,6,15) 111.6547 calculate D2E/DX2 analytically ! ! A19 A(1,8,4) 108.8774 calculate D2E/DX2 analytically ! ! A20 A(1,9,6) 108.8773 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 114.654 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 126.3396 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 119.0065 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 114.654 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 126.3395 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 119.0065 calculate D2E/DX2 analytically ! ! A27 A(4,12,11) 108.9295 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 106.023 calculate D2E/DX2 analytically ! ! A29 A(4,12,18) 110.4239 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 107.2817 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 112.2192 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 111.7099 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 109.9001 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 110.3543 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 109.2363 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.8298 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 110.268 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 106.1817 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.9 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.8298 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 110.2679 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 110.3544 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 109.2362 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 106.1816 calculate D2E/DX2 analytically ! ! A45 A(6,15,10) 108.9299 calculate D2E/DX2 analytically ! ! A46 A(6,15,14) 106.0229 calculate D2E/DX2 analytically ! ! A47 A(6,15,21) 110.4238 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 107.2814 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 112.2191 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 111.7101 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 94.2451 calculate D2E/DX2 analytically ! ! D2 D(3,1,8,4) -138.8857 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,4) -24.3466 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,6) -94.244 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,6) 138.8866 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,6) 24.3475 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.001 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) -113.1603 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,15) 126.7591 calculate D2E/DX2 analytically ! ! D10 D(8,4,6,7) 113.1626 calculate D2E/DX2 analytically ! ! D11 D(8,4,6,9) 0.0013 calculate D2E/DX2 analytically ! ! D12 D(8,4,6,15) -120.0793 calculate D2E/DX2 analytically ! ! D13 D(12,4,6,7) -126.7574 calculate D2E/DX2 analytically ! ! D14 D(12,4,6,9) 120.0812 calculate D2E/DX2 analytically ! ! D15 D(12,4,6,15) 0.0006 calculate D2E/DX2 analytically ! ! D16 D(5,4,8,1) 135.1108 calculate D2E/DX2 analytically ! ! D17 D(6,4,8,1) 14.8287 calculate D2E/DX2 analytically ! ! D18 D(12,4,8,1) -103.9294 calculate D2E/DX2 analytically ! ! D19 D(5,4,12,11) 178.2328 calculate D2E/DX2 analytically ! ! D20 D(5,4,12,13) -66.6014 calculate D2E/DX2 analytically ! ! D21 D(5,4,12,18) 54.5708 calculate D2E/DX2 analytically ! ! D22 D(6,4,12,11) -53.7734 calculate D2E/DX2 analytically ! ! D23 D(6,4,12,13) 61.3923 calculate D2E/DX2 analytically ! ! D24 D(6,4,12,18) -177.4355 calculate D2E/DX2 analytically ! ! D25 D(8,4,12,11) 62.1383 calculate D2E/DX2 analytically ! ! D26 D(8,4,12,13) 177.304 calculate D2E/DX2 analytically ! ! D27 D(8,4,12,18) -61.5238 calculate D2E/DX2 analytically ! ! D28 D(4,6,9,1) -14.8309 calculate D2E/DX2 analytically ! ! D29 D(7,6,9,1) -135.1128 calculate D2E/DX2 analytically ! ! D30 D(15,6,9,1) 103.9276 calculate D2E/DX2 analytically ! ! D31 D(4,6,15,10) 53.7724 calculate D2E/DX2 analytically ! ! D32 D(4,6,15,14) -61.393 calculate D2E/DX2 analytically ! ! D33 D(4,6,15,21) 177.4345 calculate D2E/DX2 analytically ! ! D34 D(7,6,15,10) -178.234 calculate D2E/DX2 analytically ! ! D35 D(7,6,15,14) 66.6005 calculate D2E/DX2 analytically ! ! D36 D(7,6,15,21) -54.5719 calculate D2E/DX2 analytically ! ! D37 D(9,6,15,10) -62.1396 calculate D2E/DX2 analytically ! ! D38 D(9,6,15,14) -177.305 calculate D2E/DX2 analytically ! ! D39 D(9,6,15,21) 61.5225 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) -0.0001 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 179.9881 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -179.9881 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0002 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,6) -56.6943 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 57.6549 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -179.2825 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,6) 123.2946 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -122.3562 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) 0.7065 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,4) 56.6948 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -57.6545 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 179.2828 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,4) -123.2945 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 122.3563 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) -0.7064 calculate D2E/DX2 analytically ! ! D56 D(4,12,13,14) -61.5399 calculate D2E/DX2 analytically ! ! D57 D(4,12,13,19) 60.9844 calculate D2E/DX2 analytically ! ! D58 D(4,12,13,23) 177.3614 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 54.7441 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 177.2683 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -66.3546 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) 178.1204 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -59.3554 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 57.0217 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) 0.0006 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 122.2434 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -120.4762 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -122.242 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) 0.0008 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 117.2813 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 120.4775 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -117.2797 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) 0.0008 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,6) 61.5392 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -54.745 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) -178.1211 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,6) -60.9853 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -177.2695 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 59.3544 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,6) -177.3623 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 66.3535 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -57.0226 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325793 0.000000 0.334753 2 1 0 2.108245 0.000002 1.412043 3 1 0 3.388470 -0.000005 0.057661 4 6 0 0.427645 -0.779337 -0.802624 5 1 0 0.404802 -1.233733 -1.810820 6 6 0 0.427645 0.779348 -0.802611 7 1 0 0.404784 1.233762 -1.810800 8 8 0 1.722366 -1.152146 -0.283106 9 8 0 1.722377 1.152146 -0.283116 10 6 0 -0.600340 0.670665 1.469712 11 6 0 -0.600344 -0.670704 1.469694 12 6 0 -0.723969 -1.302380 0.098937 13 6 0 -2.040345 -0.773252 -0.536343 14 6 0 -2.040343 0.773277 -0.536315 15 6 0 -0.723958 1.302378 0.098971 16 1 0 -0.522149 1.309550 2.334689 17 1 0 -0.522159 -1.309612 2.334655 18 1 0 -0.706974 -2.408445 0.144581 19 1 0 -2.156670 -1.165360 -1.560433 20 1 0 -2.156682 1.165424 -1.560388 21 1 0 -0.706950 2.408441 0.144645 22 1 0 -2.901682 1.155861 0.039474 23 1 0 -2.901693 -1.155856 0.039421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099036 0.000000 3 H 1.098209 1.863686 0.000000 4 C 2.346052 2.887306 3.180241 0.000000 5 H 3.133016 3.848463 3.730359 1.106100 0.000000 6 C 2.346049 2.887298 3.180243 1.558685 2.251556 7 H 3.133024 3.848462 3.730377 2.251557 2.467495 8 O 1.439901 2.085636 2.054131 1.444018 2.019045 9 O 1.439900 2.085640 2.054129 2.382613 3.124468 10 C 3.209389 2.790976 4.284191 2.884921 3.924147 11 C 3.209394 2.790990 4.284193 2.496396 3.476937 12 C 3.324583 3.382585 4.313935 1.553255 2.219461 13 C 4.518837 4.648110 5.515685 2.482321 2.795546 14 C 4.518834 4.648100 5.515685 2.927882 3.410452 15 C 3.324570 3.382560 4.313928 2.544131 3.369460 16 H 3.718258 3.079799 4.710916 3.886938 4.951037 17 H 3.718269 3.079826 4.710923 3.320518 4.248526 18 H 3.877428 3.915678 4.751926 2.199671 2.537634 19 H 5.004225 5.327587 5.892780 2.720657 2.574589 20 H 5.004234 5.327585 5.892794 3.321904 3.518504 21 H 3.877404 3.915635 4.751909 3.513766 4.280802 22 H 5.361875 5.321590 6.395496 3.941895 4.479574 23 H 5.361887 5.321614 6.395504 3.454750 3.789771 6 7 8 9 10 6 C 0.000000 7 H 1.106101 0.000000 8 O 2.382616 3.124488 0.000000 9 O 1.444017 2.019042 2.304292 0.000000 10 C 2.496401 3.476940 3.433653 2.949448 0.000000 11 C 2.884923 3.924145 2.949420 3.433680 1.341369 12 C 2.544130 3.369450 2.480541 3.486441 2.405663 13 C 2.927873 3.410425 3.790209 4.234307 2.860554 14 C 2.482321 2.795533 4.234306 3.790213 2.471494 15 C 1.553255 2.219458 3.486427 2.480547 1.514356 16 H 3.320523 4.248532 4.236820 3.451895 1.078180 17 H 3.886942 4.951037 3.451863 4.236853 2.162345 18 H 3.513767 4.280793 2.768194 4.331568 3.353843 19 H 3.321877 3.518454 4.083951 4.695677 3.869745 20 H 2.720667 2.574584 4.695699 4.083956 3.442164 21 H 2.199669 2.537634 4.331550 2.768192 2.187929 22 H 3.454749 3.789763 5.178105 4.635299 2.752666 23 H 3.941893 4.479552 4.635295 5.178120 3.267742 11 12 13 14 15 11 C 0.000000 12 C 1.514355 0.000000 13 C 2.471498 1.554478 0.000000 14 C 2.860551 2.538649 1.546529 0.000000 15 C 2.405663 2.604758 2.538649 1.554479 0.000000 16 H 2.162345 3.444052 3.858213 3.291681 2.244819 17 H 1.078181 2.244819 3.291687 3.858209 3.444052 18 H 2.187930 1.107137 2.217068 3.516368 3.711142 19 H 3.442166 2.196569 1.102742 2.195601 3.300911 20 H 3.869748 3.300921 2.195602 1.102742 2.196572 21 H 3.353842 3.711142 3.516370 2.217071 1.107136 22 H 3.267725 3.284649 2.189736 1.104449 2.183458 23 H 2.752682 2.183459 1.104450 2.189737 3.284660 16 17 18 19 20 16 H 0.000000 17 H 2.619162 0.000000 18 H 4.319053 2.457237 0.000000 19 H 4.895796 4.226600 2.560069 0.000000 20 H 4.226594 4.895797 4.216766 2.330784 0.000000 21 H 2.457235 4.319052 4.816886 4.216756 2.560069 22 H 3.309654 4.124141 4.187131 2.915958 1.764844 23 H 4.124162 3.309671 2.529195 1.764846 2.915951 21 22 23 21 H 0.000000 22 H 2.529203 0.000000 23 H 4.187145 2.311717 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325793 0.000000 0.334753 2 1 0 2.108245 0.000002 1.412043 3 1 0 3.388470 -0.000005 0.057661 4 6 0 0.427645 -0.779337 -0.802624 5 1 0 0.404802 -1.233733 -1.810820 6 6 0 0.427645 0.779348 -0.802611 7 1 0 0.404784 1.233762 -1.810800 8 8 0 1.722366 -1.152146 -0.283106 9 8 0 1.722377 1.152146 -0.283116 10 6 0 -0.600340 0.670665 1.469712 11 6 0 -0.600344 -0.670704 1.469694 12 6 0 -0.723969 -1.302380 0.098937 13 6 0 -2.040345 -0.773252 -0.536343 14 6 0 -2.040343 0.773277 -0.536315 15 6 0 -0.723958 1.302378 0.098971 16 1 0 -0.522149 1.309550 2.334689 17 1 0 -0.522159 -1.309612 2.334655 18 1 0 -0.706974 -2.408445 0.144581 19 1 0 -2.156670 -1.165360 -1.560433 20 1 0 -2.156682 1.165424 -1.560388 21 1 0 -0.706950 2.408441 0.144645 22 1 0 -2.901682 1.155861 0.039474 23 1 0 -2.901693 -1.155856 0.039421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270358 1.1690902 1.0616044 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.395112042237 -0.000000545705 0.632591584344 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.984005901480 0.000003286947 2.668374650040 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 H3 Shell 3 S 6 bf 6 - 6 6.403280539952 -0.000010254203 0.108963590730 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 C4 Shell 4 SP 6 bf 7 - 10 0.808131971973 -1.472733576756 -1.516739455499 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 H5 Shell 5 S 6 bf 11 - 11 0.764964846801 -2.331417567048 -3.421953783770 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 12 - 15 0.808132353134 1.472754200681 -1.516714889060 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 16 - 16 0.764931435133 2.331472217221 -3.421915989248 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 3.254799989302 -2.177240803242 -0.534992714395 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 3.254821339782 2.177240006955 -0.535011611656 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -1.134477792158 1.267373346764 2.777353266397 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.134485679081 -1.267446706377 2.777319251327 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -1.368103226729 -2.461141320863 0.186963926591 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 -3.855693225239 -1.461233989714 -1.013541291109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 -3.855689067598 1.461282276851 -1.013488378777 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -1.368081802773 2.461137941578 0.187028177280 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -0.986718059868 2.474691008052 4.411922907642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -0.986737597620 -2.474807869606 4.411858656954 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -1.335987601578 -4.551301260189 0.273218586201 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -4.075515713533 -2.202210695782 -2.948790926535 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -4.075537820277 2.202332739133 -2.948705888859 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -1.335941070228 4.551294093136 0.273339528673 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -5.483383791615 2.184261470307 0.074595141551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -5.483405143910 -2.184250556426 0.074494986066 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 388.0248952995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\TS1 irced product mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057275535 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.90 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 -- -1.16108 -1.10572 -1.04415 -0.96522 -0.96062 Alpha occ. eigenvalues -- -0.95222 -0.85738 -0.80250 -0.77612 -0.76451 Alpha occ. eigenvalues -- -0.66414 -0.63921 -0.63771 -0.61713 -0.58686 Alpha occ. eigenvalues -- -0.55837 -0.53879 -0.51919 -0.51502 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48547 -0.47211 -0.46958 -0.44223 Alpha occ. eigenvalues -- -0.41845 -0.41593 -0.38065 -0.37893 -0.35035 Alpha virt. eigenvalues -- 0.03702 0.06158 0.08179 0.11363 0.12285 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19120 Alpha virt. eigenvalues -- 0.19570 0.20029 0.20332 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23014 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16108 -1.10572 -1.04415 -0.96522 -0.96062 1 1 C 1S 0.25677 0.27667 0.00000 0.30645 0.00001 2 1PX -0.12952 -0.08080 0.00000 0.03016 0.00000 3 1PY 0.00000 0.00000 -0.25074 -0.00001 0.12156 4 1PZ -0.08799 -0.09073 0.00000 0.02294 0.00000 5 2 H 1S 0.09362 0.08479 0.00000 0.15001 0.00001 6 3 H 1S 0.07028 0.09628 0.00000 0.14513 0.00000 7 4 C 1S 0.33659 -0.04041 0.18845 -0.31558 0.17612 8 1PX 0.05545 0.18217 0.11503 -0.00636 -0.11451 9 1PY 0.06919 0.00213 -0.10428 -0.03605 -0.10017 10 1PZ 0.08043 -0.00019 0.06247 0.07129 0.02961 11 5 H 1S 0.10628 -0.02229 0.07511 -0.16510 0.08891 12 6 C 1S 0.33659 -0.04041 -0.18845 -0.31556 -0.17614 13 1PX 0.05545 0.18217 -0.11503 -0.00638 0.11451 14 1PY -0.06919 -0.00213 -0.10428 0.03606 -0.10017 15 1PZ 0.08043 -0.00019 -0.06247 0.07129 -0.02960 16 7 H 1S 0.10628 -0.02229 -0.07511 -0.16509 -0.08892 17 8 O 1S 0.35888 0.34583 0.60363 0.01690 -0.18702 18 1PX -0.08939 0.01340 -0.08230 0.16423 -0.08236 19 1PY 0.16004 0.13590 0.07762 0.05822 -0.04052 20 1PZ 0.00504 0.02178 0.00311 0.12188 -0.03363 21 9 O 1S 0.35888 0.34584 -0.60362 0.01689 0.18702 22 1PX -0.08939 0.01340 0.08230 0.16422 0.08238 23 1PY -0.16004 -0.13591 0.07762 -0.05822 -0.04052 24 1PZ 0.00505 0.02178 -0.00311 0.12188 0.03364 25 10 C 1S 0.18600 -0.23410 -0.03721 0.40386 -0.16679 26 1PX 0.00683 0.02737 -0.00483 -0.00435 0.01034 27 1PY -0.04456 0.05460 -0.02886 -0.12996 -0.12684 28 1PZ -0.07806 0.07970 0.02212 0.03196 0.07900 29 11 C 1S 0.18600 -0.23410 0.03721 0.40385 0.16684 30 1PX 0.00683 0.02736 0.00483 -0.00435 -0.01034 31 1PY 0.04456 -0.05460 -0.02886 0.12997 -0.12682 32 1PZ -0.07806 0.07970 -0.02213 0.03197 -0.07900 33 12 C 1S 0.23155 -0.27151 0.11098 0.00632 0.43033 34 1PX 0.03478 0.05161 0.04113 -0.03780 -0.01615 35 1PY 0.07905 -0.07887 -0.00671 0.02610 -0.02832 36 1PZ -0.01068 -0.00224 -0.01361 0.17126 -0.01693 37 13 C 1S 0.15622 -0.28659 0.03043 -0.07379 0.22732 38 1PX 0.05712 -0.06272 0.01677 -0.01077 0.07492 39 1PY 0.02724 -0.04726 -0.01893 -0.00832 -0.13149 40 1PZ 0.02191 -0.03369 0.00453 0.05656 0.03227 41 14 C 1S 0.15622 -0.28659 -0.03043 -0.07376 -0.22734 42 1PX 0.05712 -0.06272 -0.01677 -0.01076 -0.07492 43 1PY -0.02724 0.04727 -0.01893 0.00834 -0.13148 44 1PZ 0.02191 -0.03369 -0.00453 0.05657 -0.03226 45 15 C 1S 0.23155 -0.27151 -0.11098 0.00637 -0.43033 46 1PX 0.03478 0.05161 -0.04113 -0.03780 0.01615 47 1PY -0.07905 0.07887 -0.00671 -0.02611 -0.02832 48 1PZ -0.01068 -0.00224 0.01361 0.17126 0.01695 49 16 H 1S 0.04947 -0.06542 -0.01752 0.16287 -0.08314 50 17 H 1S 0.04947 -0.06542 0.01752 0.16286 0.08316 51 18 H 1S 0.07132 -0.08593 0.05451 -0.00649 0.20687 52 19 H 1S 0.05792 -0.10704 0.01543 -0.06113 0.10917 53 20 H 1S 0.05792 -0.10704 -0.01543 -0.06111 -0.10918 54 21 H 1S 0.07132 -0.08593 -0.05451 -0.00647 -0.20687 55 22 H 1S 0.05379 -0.10962 -0.01239 -0.01187 -0.10526 56 23 H 1S 0.05379 -0.10962 0.01238 -0.01188 0.10525 6 7 8 9 10 O O O O O Eigenvalues -- -0.95222 -0.85738 -0.80250 -0.77612 -0.76451 1 1 C 1S 0.28349 0.44734 0.00000 -0.03704 0.00000 2 1PX 0.03481 0.10208 0.00000 -0.00629 0.00000 3 1PY 0.00000 0.00000 0.24429 0.00000 0.02805 4 1PZ -0.01613 0.10581 0.00000 0.01452 0.00000 5 2 H 1S 0.10583 0.24328 0.00000 -0.01271 0.00000 6 3 H 1S 0.14254 0.24073 0.00000 -0.02205 0.00000 7 4 C 1S -0.20256 0.18231 0.32925 -0.15490 0.06327 8 1PX -0.01953 -0.16868 0.04338 -0.08821 0.00289 9 1PY -0.02341 0.12978 -0.17182 -0.18278 -0.03100 10 1PZ -0.01536 -0.03512 -0.03863 0.16140 -0.07117 11 5 H 1S -0.07466 0.07432 0.20379 -0.11084 0.07566 12 6 C 1S -0.20257 0.18231 -0.32925 -0.15490 -0.06327 13 1PX -0.01953 -0.16868 -0.04339 -0.08821 -0.00289 14 1PY 0.02340 -0.12978 -0.17182 0.18278 -0.03100 15 1PZ -0.01536 -0.03512 0.03862 0.16141 0.07117 16 7 H 1S -0.07466 0.07432 -0.20379 -0.11084 -0.07566 17 8 O 1S 0.05886 -0.34461 -0.11148 0.14479 0.01159 18 1PX 0.15402 0.10687 -0.28210 0.02323 -0.02070 19 1PY 0.06572 0.14236 -0.06173 -0.10012 -0.00767 20 1PZ 0.08234 0.10649 -0.17235 0.07483 -0.04794 21 9 O 1S 0.05887 -0.34461 0.11148 0.14479 -0.01159 22 1PX 0.15402 0.10687 0.28210 0.02323 0.02070 23 1PY -0.06572 -0.14236 -0.06173 0.10012 -0.00767 24 1PZ 0.08234 0.10650 0.17234 0.07483 0.04794 25 10 C 1S -0.24548 -0.11380 0.09899 -0.15134 0.31423 26 1PX -0.03838 0.02948 -0.02630 -0.01256 0.01462 27 1PY 0.07667 0.04379 0.07189 0.18202 0.22668 28 1PZ -0.01204 -0.05696 -0.00625 -0.19071 -0.00004 29 11 C 1S -0.24548 -0.11381 -0.09899 -0.15134 -0.31423 30 1PX -0.03838 0.02948 0.02630 -0.01256 -0.01462 31 1PY -0.07667 -0.04379 0.07188 -0.18201 0.22668 32 1PZ -0.01205 -0.05696 0.00625 -0.19072 0.00005 33 12 C 1S -0.02877 0.08346 -0.05510 0.34754 -0.09681 34 1PX -0.15372 0.07562 0.18664 0.00999 -0.11889 35 1PY -0.01462 0.02061 0.00706 -0.12654 0.00992 36 1PZ -0.07424 -0.07181 -0.09439 0.01796 -0.23808 37 13 C 1S 0.40942 -0.14004 -0.21848 -0.11666 0.30436 38 1PX -0.06026 0.08870 0.02111 0.13982 -0.04025 39 1PY 0.08170 -0.03760 0.11864 -0.11915 -0.16057 40 1PZ -0.02963 -0.00904 -0.02732 0.08478 -0.06060 41 14 C 1S 0.40941 -0.14004 0.21848 -0.11666 -0.30436 42 1PX -0.06027 0.08870 -0.02111 0.13982 0.04025 43 1PY -0.08171 0.03759 0.11864 0.11915 -0.16058 44 1PZ -0.02964 -0.00904 0.02732 0.08479 0.06060 45 15 C 1S -0.02879 0.08346 0.05510 0.34754 0.09681 46 1PX -0.15372 0.07562 -0.18664 0.01000 0.11889 47 1PY 0.01462 -0.02061 0.00706 0.12654 0.00991 48 1PZ -0.07424 -0.07181 0.09439 0.01796 0.23808 49 16 H 1S -0.09769 -0.06193 0.06657 -0.09511 0.22659 50 17 H 1S -0.09768 -0.06193 -0.06657 -0.09511 -0.22659 51 18 H 1S -0.00808 0.02288 -0.03012 0.22985 -0.05670 52 19 H 1S 0.18890 -0.05693 -0.10742 -0.08612 0.20874 53 20 H 1S 0.18890 -0.05694 0.10742 -0.08612 -0.20874 54 21 H 1S -0.00809 0.02288 0.03012 0.22985 0.05670 55 22 H 1S 0.18768 -0.09833 0.13928 -0.06781 -0.16866 56 23 H 1S 0.18768 -0.09833 -0.13928 -0.06781 0.16867 11 12 13 14 15 O O O O O Eigenvalues -- -0.66414 -0.63921 -0.63771 -0.61713 -0.58686 1 1 C 1S -0.09212 0.00000 0.07593 0.00842 0.11297 2 1PX -0.25071 0.00000 -0.19947 0.09511 0.24055 3 1PY 0.00001 0.25230 0.00000 0.00000 0.00000 4 1PZ 0.02420 0.00001 0.38589 0.23217 0.30614 5 2 H 1S -0.00948 0.00001 0.31001 0.14860 0.23360 6 3 H 1S -0.20540 0.00000 -0.14644 0.03235 0.17302 7 4 C 1S -0.04143 -0.02189 0.01537 0.00269 0.04146 8 1PX 0.00649 0.22792 0.08813 -0.19255 0.12277 9 1PY 0.18488 0.01276 -0.09102 -0.14607 -0.12237 10 1PZ 0.26355 -0.04879 0.16904 0.03857 -0.08667 11 5 H 1S -0.22891 0.01098 -0.06559 0.02614 0.10652 12 6 C 1S -0.04143 0.02189 0.01537 0.00269 0.04146 13 1PX 0.00649 -0.22792 0.08815 -0.19255 0.12277 14 1PY -0.18489 0.01278 0.09102 0.14607 0.12237 15 1PZ 0.26354 0.04880 0.16904 0.03856 -0.08667 16 7 H 1S -0.22891 -0.01098 -0.06560 0.02615 0.10652 17 8 O 1S -0.06735 0.03223 -0.10813 0.18600 0.02280 18 1PX -0.11192 -0.21925 -0.30329 0.04290 -0.13942 19 1PY 0.13065 -0.06780 -0.00914 -0.30316 -0.22014 20 1PZ 0.12764 -0.21967 0.15231 0.12304 -0.09076 21 9 O 1S -0.06735 -0.03223 -0.10813 0.18600 0.02280 22 1PX -0.11191 0.21924 -0.30330 0.04291 -0.13942 23 1PY -0.13065 -0.06780 0.00915 0.30316 0.22014 24 1PZ 0.12765 0.21968 0.15230 0.12303 -0.09076 25 10 C 1S -0.07334 -0.19969 0.00328 0.00730 -0.01681 26 1PX 0.00754 0.00679 0.10495 0.07509 -0.06477 27 1PY -0.09197 -0.13712 0.10333 -0.18957 -0.05568 28 1PZ -0.23343 -0.12304 0.13592 0.01717 -0.17513 29 11 C 1S -0.07334 0.19969 0.00327 0.00730 -0.01681 30 1PX 0.00754 -0.00678 0.10495 0.07510 -0.06477 31 1PY 0.09197 -0.13713 -0.10333 0.18957 0.05568 32 1PZ -0.23343 0.12306 0.13591 0.01717 -0.17512 33 12 C 1S -0.04091 -0.21660 -0.02456 -0.05354 -0.03376 34 1PX 0.03159 -0.08921 0.12666 0.11445 -0.03254 35 1PY 0.24819 0.06670 -0.15928 0.15803 0.06880 36 1PZ 0.05403 0.14654 0.00076 -0.17608 0.12153 37 13 C 1S 0.01385 0.15168 0.03418 0.00492 0.00338 38 1PX 0.02137 -0.15534 -0.17140 0.14316 -0.13527 39 1PY 0.13473 -0.07062 -0.04503 0.10915 0.06572 40 1PZ 0.07878 -0.01539 -0.11373 -0.21405 0.29084 41 14 C 1S 0.01385 -0.15168 0.03419 0.00493 0.00338 42 1PX 0.02137 0.15533 -0.17141 0.14315 -0.13526 43 1PY -0.13474 -0.07062 0.04504 -0.10914 -0.06573 44 1PZ 0.07878 0.01536 -0.11373 -0.21405 0.29084 45 15 C 1S -0.04090 0.21660 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0.45906 55 22 H 1S -0.00675 -0.01422 0.00060 0.06483 0.09106 56 23 H 1S -0.00675 -0.01422 -0.00060 -0.06484 0.09107 51 52 53 54 55 V V V V V Eigenvalues -- 0.21280 0.22445 0.22495 0.22706 0.22744 1 1 C 1S 0.00000 -0.00629 0.00000 0.00849 0.00000 2 1PX 0.00000 -0.00655 0.00000 0.00279 0.00000 3 1PY 0.00441 0.00000 -0.00423 0.00000 0.01173 4 1PZ 0.00000 0.00138 0.00000 0.00821 0.00000 5 2 H 1S 0.00000 0.00048 0.00000 -0.01437 0.00000 6 3 H 1S 0.00000 0.00742 0.00000 -0.00430 0.00000 7 4 C 1S 0.01265 0.01724 0.01999 0.01304 0.00265 8 1PX -0.00110 0.01835 0.01798 -0.01844 -0.00492 9 1PY -0.00720 -0.01015 0.04262 -0.00416 -0.04779 10 1PZ 0.00466 0.00588 -0.00582 -0.02131 0.02056 11 5 H 1S 0.00131 -0.01930 -0.00691 -0.01774 -0.01192 12 6 C 1S -0.01265 0.01723 -0.02000 0.01304 -0.00265 13 1PX 0.00110 0.01835 -0.01798 -0.01844 0.00491 14 1PY -0.00720 0.01016 0.04262 0.00416 -0.04779 15 1PZ -0.00466 0.00588 0.00582 -0.02131 -0.02056 16 7 H 1S -0.00130 -0.01930 0.00692 -0.01775 0.01192 17 8 O 1S 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0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 C 1S 1.09420 42 1PX 0.00000 1.05191 43 1PY 0.00000 0.00000 1.00224 44 1PZ 0.00000 0.00000 0.00000 1.12281 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.09984 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.96459 47 1PY 0.00000 1.07683 48 1PZ 0.00000 0.00000 0.98123 49 16 H 1S 0.00000 0.00000 0.00000 0.85459 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.85459 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.85897 52 19 H 1S 0.00000 0.86785 53 20 H 1S 0.00000 0.00000 0.86785 54 21 H 1S 0.00000 0.00000 0.00000 0.85897 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85862 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85862 Gross orbital populations: 1 1 1 C 1S 1.12091 2 1PX 0.98407 3 1PY 0.68529 4 1PZ 0.98295 5 2 H 1S 0.88404 6 3 H 1S 0.86585 7 4 C 1S 1.12690 8 1PX 0.79787 9 1PY 0.96709 10 1PZ 1.00727 11 5 H 1S 0.86268 12 6 C 1S 1.12690 13 1PX 0.79787 14 1PY 0.96710 15 1PZ 1.00727 16 7 H 1S 0.86268 17 8 O 1S 1.85953 18 1PX 1.39083 19 1PY 1.44190 20 1PZ 1.79161 21 9 O 1S 1.85953 22 1PX 1.39082 23 1PY 1.44191 24 1PZ 1.79161 25 10 C 1S 1.11709 26 1PX 1.00856 27 1PY 1.00972 28 1PZ 1.02373 29 11 C 1S 1.11709 30 1PX 1.00856 31 1PY 1.00972 32 1PZ 1.02373 33 12 C 1S 1.09984 34 1PX 0.96459 35 1PY 1.07683 36 1PZ 0.98123 37 13 C 1S 1.09420 38 1PX 1.05191 39 1PY 1.00224 40 1PZ 1.12281 41 14 C 1S 1.09420 42 1PX 1.05191 43 1PY 1.00224 44 1PZ 1.12281 45 15 C 1S 1.09984 46 1PX 0.96459 47 1PY 1.07683 48 1PZ 0.98123 49 16 H 1S 0.85459 50 17 H 1S 0.85459 51 18 H 1S 0.85897 52 19 H 1S 0.86785 53 20 H 1S 0.86785 54 21 H 1S 0.85897 55 22 H 1S 0.85862 56 23 H 1S 0.85862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.773212 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884041 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865848 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899124 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862679 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.899125 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862678 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.483869 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.483866 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159100 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159096 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122496 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271155 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.271155 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.122497 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854594 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854595 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858969 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867850 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867850 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858969 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858616 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858616 Mulliken charges: 1 1 C 0.226788 2 H 0.115959 3 H 0.134152 4 C 0.100876 5 H 0.137321 6 C 0.100875 7 H 0.137322 8 O -0.483869 9 O -0.483866 10 C -0.159100 11 C -0.159096 12 C -0.122496 13 C -0.271155 14 C -0.271155 15 C -0.122497 16 H 0.145406 17 H 0.145405 18 H 0.141031 19 H 0.132150 20 H 0.132150 21 H 0.141031 22 H 0.141384 23 H 0.141384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476899 4 C 0.238197 6 C 0.238197 8 O -0.483869 9 O -0.483866 10 C -0.013694 11 C -0.013691 12 C 0.018534 13 C 0.002379 14 C 0.002379 15 C 0.018534 APT charges: 1 1 C 0.472395 2 H 0.044682 3 H 0.108758 4 C 0.267596 5 H 0.093257 6 C 0.267598 7 H 0.093259 8 O -0.648317 9 O -0.648317 10 C -0.180126 11 C -0.180122 12 C -0.121275 13 C -0.278397 14 C -0.278397 15 C -0.121276 16 H 0.162875 17 H 0.162875 18 H 0.125639 19 H 0.128525 20 H 0.128525 21 H 0.125639 22 H 0.137288 23 H 0.137288 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.625836 4 C 0.360854 6 C 0.360857 8 O -0.648317 9 O -0.648317 10 C -0.017251 11 C -0.017247 12 C 0.004365 13 C -0.012584 14 C -0.012584 15 C 0.004363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2755 Y= 0.0000 Z= -0.0426 Tot= 2.2759 N-N= 3.880248952995D+02 E-N=-6.996472453220D+02 KE=-3.767635016627D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161082 -1.095920 2 O -1.105719 -1.061046 3 O -1.044151 -0.880932 4 O -0.965224 -0.968669 5 O -0.960616 -0.977927 6 O -0.952215 -0.970784 7 O -0.857376 -0.813701 8 O -0.802497 -0.762435 9 O -0.776118 -0.784131 10 O -0.764515 -0.803387 11 O -0.664139 -0.665826 12 O -0.639215 -0.620168 13 O -0.637710 -0.600837 14 O -0.617133 -0.571929 15 O -0.586862 -0.570383 16 O -0.558366 -0.553546 17 O -0.538790 -0.535964 18 O -0.519195 -0.512648 19 O -0.515018 -0.473701 20 O -0.509300 -0.489379 21 O -0.488224 -0.484702 22 O -0.485465 -0.504047 23 O -0.472114 -0.407474 24 O -0.469575 -0.454712 25 O -0.442226 -0.413291 26 O -0.418449 -0.423981 27 O -0.415935 -0.435107 28 O -0.380648 -0.365263 29 O -0.378932 -0.316825 30 O -0.350346 -0.319462 31 V 0.037020 -0.293515 32 V 0.061583 -0.199083 33 V 0.081791 -0.166983 34 V 0.113629 -0.178175 35 V 0.122850 -0.229318 36 V 0.126011 -0.214169 37 V 0.132971 -0.196217 38 V 0.135864 -0.212098 39 V 0.141729 -0.219144 40 V 0.148367 -0.205002 41 V 0.155021 -0.244243 42 V 0.165022 -0.119856 43 V 0.171557 -0.229355 44 V 0.190364 -0.272772 45 V 0.191202 -0.275409 46 V 0.195700 -0.269773 47 V 0.200294 -0.243826 48 V 0.203324 -0.252130 49 V 0.208822 -0.260442 50 V 0.209823 -0.273685 51 V 0.212799 -0.248358 52 V 0.224452 -0.266564 53 V 0.224955 -0.245968 54 V 0.227058 -0.257698 55 V 0.227440 -0.255414 56 V 0.230140 -0.230130 Total kinetic energy from orbitals=-3.767635016627D+01 Exact polarizability: 67.199 0.000 75.386 4.160 0.000 58.119 Approx polarizability: 46.581 0.000 61.816 5.059 0.000 43.056 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 --- -3.8117 -3.6904 -3.1378 -0.0031 0.0355 0.1613 Low frequencies --- 101.2732 184.5591 224.0631 Diagonal vibrational polarizability: 11.8350386 6.1600760 12.4678530 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 -- 101.2732 184.5591 224.0631 Red. masses -- 4.5771 2.5899 1.8993 Frc consts -- 0.0277 0.0520 0.0562 IR Inten -- 0.3322 7.3288 0.0611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 -0.21 0.00 0.22 0.00 -0.03 0.00 2 1 0.00 0.40 0.00 -0.58 0.00 0.14 0.00 -0.08 0.00 3 1 0.00 0.07 0.00 -0.11 0.00 0.60 0.00 0.01 0.00 4 6 0.03 -0.05 0.05 0.00 0.00 -0.07 0.01 -0.04 0.01 5 1 0.18 -0.11 0.07 0.02 -0.02 -0.06 -0.01 -0.06 0.02 6 6 -0.03 -0.05 -0.05 0.00 0.00 -0.07 -0.01 -0.04 -0.01 7 1 -0.18 -0.11 -0.07 0.02 0.02 -0.06 0.01 -0.06 -0.02 8 8 -0.03 0.03 0.27 0.00 0.02 -0.03 0.04 -0.02 -0.04 9 8 0.03 0.03 -0.27 0.00 -0.02 -0.03 -0.04 -0.02 0.04 10 6 0.06 -0.12 0.03 0.11 0.00 -0.04 0.02 0.08 -0.01 11 6 -0.06 -0.12 -0.03 0.11 0.00 -0.04 -0.02 0.08 0.01 12 6 -0.07 -0.03 -0.07 0.02 0.00 -0.04 0.01 0.02 0.03 13 6 0.00 0.08 -0.11 -0.02 0.00 0.06 0.08 -0.01 -0.14 14 6 0.00 0.08 0.11 -0.02 0.00 0.06 -0.08 -0.01 0.14 15 6 0.07 -0.03 0.07 0.02 0.00 -0.04 -0.01 0.02 -0.03 16 1 0.11 -0.17 0.06 0.17 0.00 -0.05 0.05 0.10 -0.03 17 1 -0.11 -0.17 -0.06 0.17 0.00 -0.05 -0.05 0.10 0.03 18 1 -0.14 -0.04 -0.13 0.02 0.00 -0.04 -0.01 0.02 0.10 19 1 0.09 0.22 -0.17 -0.09 0.00 0.06 0.35 0.17 -0.24 20 1 -0.09 0.22 0.17 -0.09 0.00 0.06 -0.35 0.17 0.24 21 1 0.14 -0.04 0.13 0.02 0.00 -0.04 0.01 0.02 -0.10 22 1 0.06 0.00 0.24 0.02 0.00 0.12 0.01 -0.21 0.41 23 1 -0.06 0.00 -0.24 0.02 0.00 0.12 -0.01 -0.21 -0.41 4 5 6 A A A Frequencies -- 238.5643 317.5178 352.4663 Red. masses -- 4.0689 4.6102 2.7525 Frc consts -- 0.1364 0.2738 0.2015 IR Inten -- 13.5927 0.7834 1.9259 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.04 0.00 0.11 0.00 -0.08 0.00 -0.02 2 1 0.42 0.00 0.04 0.00 -0.02 0.00 -0.07 0.00 -0.02 3 1 -0.02 0.00 -0.38 0.00 0.31 0.00 -0.09 0.00 -0.03 4 6 0.00 0.00 -0.05 0.05 -0.19 0.06 -0.08 -0.01 0.03 5 1 0.13 -0.01 -0.04 0.03 -0.31 0.11 -0.12 0.00 0.03 6 6 0.00 0.00 -0.05 -0.05 -0.19 -0.06 -0.08 0.01 0.03 7 1 0.13 0.01 -0.04 -0.03 -0.31 -0.11 -0.12 0.00 0.03 8 8 -0.11 -0.03 0.21 0.20 0.05 -0.12 -0.08 0.00 -0.01 9 8 -0.11 0.03 0.21 -0.20 0.05 0.12 -0.08 0.00 -0.01 10 6 0.17 0.00 -0.11 0.05 -0.06 -0.03 0.13 0.00 0.07 11 6 0.17 0.00 -0.11 -0.05 -0.06 0.03 0.13 0.00 0.07 12 6 -0.03 0.00 -0.10 -0.07 -0.04 0.03 -0.03 0.00 0.09 13 6 -0.07 0.00 0.02 -0.04 0.15 0.04 0.09 0.00 -0.14 14 6 -0.07 0.00 0.02 0.04 0.15 -0.04 0.09 0.00 -0.14 15 6 -0.03 0.00 -0.10 0.07 -0.04 -0.03 -0.03 0.00 0.09 16 1 0.36 0.00 -0.13 0.12 -0.04 -0.04 0.33 0.00 0.05 17 1 0.36 0.00 -0.13 -0.12 -0.04 0.04 0.33 0.00 0.05 18 1 -0.04 0.00 -0.11 -0.26 -0.04 0.02 -0.06 0.00 0.13 19 1 -0.17 0.00 0.03 -0.12 0.12 0.07 0.33 0.01 -0.18 20 1 -0.17 0.00 0.03 0.12 0.12 -0.07 0.33 -0.01 -0.18 21 1 -0.04 0.00 -0.11 0.26 -0.04 -0.02 -0.06 0.00 0.13 22 1 -0.02 0.00 0.11 0.05 0.26 -0.10 -0.04 0.01 -0.36 23 1 -0.02 0.00 0.11 -0.05 0.26 0.10 -0.04 -0.01 -0.36 7 8 9 A A A Frequencies -- 375.9507 457.2420 527.7083 Red. masses -- 3.3032 4.1011 3.5176 Frc consts -- 0.2751 0.5052 0.5772 IR Inten -- 0.3343 3.0737 0.1483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.12 0.00 0.06 0.00 -0.02 0.00 2 1 0.00 0.00 0.00 0.01 0.00 0.03 0.00 -0.02 0.00 3 1 0.00 -0.03 0.00 0.15 0.00 0.18 0.00 0.13 0.00 4 6 -0.07 0.06 0.04 0.01 0.00 0.15 0.11 -0.02 -0.07 5 1 -0.13 0.04 0.04 0.01 0.03 0.13 0.23 0.04 -0.10 6 6 0.07 0.06 -0.04 0.01 0.00 0.15 -0.11 -0.02 0.07 7 1 0.13 0.04 -0.04 0.01 -0.03 0.13 -0.23 0.04 0.10 8 8 -0.05 0.08 -0.05 0.15 0.04 -0.06 0.10 -0.09 0.04 9 8 0.05 0.08 0.05 0.15 -0.04 -0.06 -0.10 -0.09 -0.04 10 6 0.23 -0.02 -0.04 0.07 0.00 -0.03 0.13 0.12 0.10 11 6 -0.23 -0.02 0.04 0.07 0.00 -0.03 -0.13 0.12 -0.10 12 6 -0.08 -0.03 0.04 -0.17 0.02 -0.01 0.08 0.06 -0.13 13 6 -0.06 -0.11 -0.01 -0.18 0.01 -0.07 0.00 -0.03 0.00 14 6 0.06 -0.11 0.01 -0.18 -0.01 -0.07 0.00 -0.03 0.00 15 6 0.08 -0.03 -0.04 -0.17 -0.02 -0.01 -0.08 0.06 0.13 16 1 0.58 0.00 -0.09 0.43 0.00 -0.06 0.41 0.02 0.14 17 1 -0.58 0.00 0.09 0.43 0.00 -0.06 -0.41 0.02 -0.14 18 1 0.03 -0.03 0.03 -0.27 0.02 -0.03 0.13 0.06 -0.05 19 1 -0.05 -0.11 -0.01 -0.12 0.00 -0.07 -0.21 -0.08 0.05 20 1 0.05 -0.11 0.01 -0.12 0.00 -0.07 0.21 -0.08 -0.05 21 1 -0.03 -0.03 -0.03 -0.27 -0.02 -0.03 -0.13 0.06 0.05 22 1 0.10 -0.08 0.04 -0.19 0.01 -0.10 -0.12 -0.03 -0.20 23 1 -0.10 -0.08 -0.04 -0.19 -0.01 -0.10 0.12 -0.03 0.20 10 11 12 A A A Frequencies -- 589.2072 621.6399 689.9332 Red. masses -- 4.2538 6.6804 6.8016 Frc consts -- 0.8701 1.5210 1.9075 IR Inten -- 0.1707 2.2242 0.1003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.02 0.00 0.01 0.22 0.00 0.20 2 1 0.00 0.04 0.00 0.02 0.00 0.01 0.59 0.00 0.26 3 1 0.00 0.01 0.00 0.02 0.00 0.01 0.17 0.00 -0.11 4 6 -0.05 -0.09 -0.04 0.09 0.05 -0.19 -0.13 0.07 -0.10 5 1 0.00 -0.11 -0.03 0.09 -0.19 -0.07 0.06 -0.16 0.00 6 6 0.05 -0.09 0.04 0.09 -0.05 -0.19 -0.13 -0.07 -0.10 7 1 0.00 -0.11 0.03 0.09 0.19 -0.07 0.06 0.16 0.00 8 8 -0.01 0.06 -0.03 0.01 -0.01 0.02 -0.05 0.37 -0.01 9 8 0.01 0.06 0.03 0.01 0.01 0.02 -0.05 -0.37 -0.01 10 6 -0.08 0.14 0.14 0.02 -0.01 0.24 0.00 0.00 0.00 11 6 0.08 0.14 -0.14 0.02 0.01 0.24 0.00 0.00 0.00 12 6 -0.15 -0.01 -0.09 0.01 0.36 0.00 0.01 -0.03 0.01 13 6 -0.17 -0.13 -0.08 -0.13 0.04 -0.07 0.03 -0.01 0.01 14 6 0.17 -0.13 0.08 -0.13 -0.04 -0.07 0.03 0.01 0.01 15 6 0.15 -0.01 0.09 0.01 -0.36 0.00 0.01 0.03 0.01 16 1 -0.36 0.06 0.21 -0.05 0.19 0.08 -0.08 -0.01 0.02 17 1 0.36 0.06 -0.21 -0.05 -0.19 0.08 -0.08 0.01 0.02 18 1 -0.17 -0.01 0.08 0.04 0.34 -0.01 0.08 -0.02 0.02 19 1 -0.24 -0.06 -0.10 -0.02 -0.06 -0.05 0.09 0.03 -0.01 20 1 0.24 -0.06 0.10 -0.02 0.06 -0.05 0.09 -0.03 -0.01 21 1 0.17 -0.01 -0.08 0.04 -0.34 -0.01 0.08 0.02 0.02 22 1 0.21 -0.06 0.11 -0.08 0.09 -0.08 -0.01 0.02 -0.06 23 1 -0.21 -0.06 -0.11 -0.08 -0.09 -0.08 -0.01 -0.02 -0.06 13 14 15 A A A Frequencies -- 753.8197 787.0386 834.8444 Red. masses -- 5.4750 1.2791 1.4771 Frc consts -- 1.8330 0.4668 0.6066 IR Inten -- 0.6042 21.4324 55.5782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.32 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 4 6 0.05 0.20 0.19 0.01 -0.01 -0.03 -0.02 0.00 0.06 5 1 0.04 0.16 0.21 0.04 -0.03 -0.02 -0.03 0.07 0.02 6 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 -0.02 0.00 0.06 7 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 -0.03 -0.07 0.02 8 8 0.17 -0.12 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.01 9 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 -0.01 0.00 -0.01 10 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 0.12 0.00 -0.01 11 6 0.02 -0.06 0.06 0.02 0.00 -0.03 0.12 0.00 -0.01 12 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 0.02 0.01 -0.01 13 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 -0.03 0.01 -0.04 14 6 0.14 -0.08 0.04 -0.05 0.00 0.08 -0.03 -0.01 -0.04 15 6 0.09 0.12 -0.02 -0.01 0.02 0.01 0.02 -0.01 -0.01 16 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 -0.67 0.01 0.06 17 1 0.27 -0.07 0.02 -0.16 0.03 0.01 -0.67 -0.01 0.06 18 1 0.04 0.11 -0.15 0.00 -0.01 -0.01 -0.06 0.01 -0.01 19 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 -0.08 -0.09 0.00 20 1 0.08 -0.07 0.05 0.36 -0.29 -0.11 -0.08 0.09 0.00 21 1 -0.04 0.11 0.15 0.00 0.01 -0.01 -0.06 -0.01 -0.01 22 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 -0.04 0.04 23 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 0.04 0.04 16 17 18 A A A Frequencies -- 893.6304 912.4367 924.7009 Red. masses -- 2.9557 2.4797 3.1968 Frc consts -- 1.3907 1.2163 1.6105 IR Inten -- 30.9515 17.3128 12.8032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 2 1 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 3 1 0.00 -0.32 0.00 -0.05 0.00 -0.07 0.00 -0.28 0.00 4 6 -0.03 0.03 0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 5 1 -0.06 -0.24 0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 6 6 0.03 0.03 -0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 7 1 0.06 -0.24 -0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 8 8 -0.02 0.05 -0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 9 8 0.02 0.05 0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 10 6 0.02 0.03 0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 11 6 -0.02 0.03 -0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 12 6 0.03 -0.03 -0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 13 6 0.09 0.01 -0.02 0.01 0.00 0.03 0.00 -0.06 -0.03 14 6 -0.09 0.01 0.02 0.01 0.00 0.03 0.00 -0.06 0.03 15 6 -0.03 -0.03 0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 16 1 -0.07 -0.12 0.24 0.13 0.09 -0.12 0.01 -0.21 0.03 17 1 0.07 -0.12 -0.24 0.13 -0.09 -0.12 -0.01 -0.21 -0.03 18 1 0.00 -0.05 -0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 19 1 -0.13 -0.01 0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 20 1 0.13 -0.01 -0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 21 1 0.00 -0.05 0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 22 1 -0.25 -0.04 -0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 23 1 0.25 -0.04 0.22 0.08 -0.21 -0.03 0.12 -0.18 0.08 19 20 21 A A A Frequencies -- 954.6547 965.6980 966.1817 Red. masses -- 1.5862 2.2649 1.8352 Frc consts -- 0.8518 1.2444 1.0094 IR Inten -- 5.6141 1.0054 0.4214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.05 0.00 0.02 0.00 0.07 0.00 2 1 0.00 0.03 0.00 0.15 0.00 0.04 0.00 -0.07 0.00 3 1 0.00 -0.06 0.00 -0.10 0.00 -0.22 0.00 0.19 0.00 4 6 0.00 0.00 0.02 0.03 -0.06 0.03 -0.01 -0.01 -0.01 5 1 0.02 -0.06 0.05 0.05 -0.11 0.05 -0.09 -0.01 0.00 6 6 0.00 0.00 -0.02 0.03 0.06 0.03 0.01 -0.01 0.01 7 1 -0.02 -0.06 -0.05 0.05 0.11 0.05 0.09 -0.01 0.00 8 8 0.01 0.01 0.00 -0.01 0.03 -0.02 -0.01 -0.03 -0.01 9 8 -0.01 0.01 0.00 -0.01 -0.03 -0.02 0.01 -0.03 0.01 10 6 -0.12 0.00 0.07 0.00 0.00 -0.02 0.10 -0.01 0.08 11 6 0.12 0.00 -0.07 0.00 0.00 -0.02 -0.10 -0.01 -0.08 12 6 0.00 0.02 0.01 -0.06 0.08 -0.04 -0.03 0.04 0.02 13 6 -0.03 0.00 0.07 0.11 0.14 0.06 0.04 0.00 0.12 14 6 0.03 0.00 -0.07 0.11 -0.14 0.06 -0.04 0.00 -0.12 15 6 0.00 0.02 -0.01 -0.06 -0.08 -0.04 0.03 0.04 -0.02 16 1 0.57 -0.10 0.07 -0.06 0.09 -0.09 -0.33 -0.19 0.24 17 1 -0.57 -0.10 -0.07 -0.06 -0.09 -0.09 0.33 -0.19 -0.24 18 1 -0.02 0.01 -0.01 -0.54 0.06 -0.13 -0.01 0.03 0.00 19 1 0.26 -0.03 0.02 0.07 0.18 0.02 0.41 -0.11 0.08 20 1 -0.26 -0.03 -0.02 0.08 -0.18 0.02 -0.41 -0.11 -0.08 21 1 0.02 0.01 0.01 -0.54 -0.06 -0.13 0.01 0.03 0.00 22 1 0.16 -0.01 0.17 0.08 -0.11 0.04 0.11 -0.04 0.16 23 1 -0.16 -0.01 -0.17 0.08 0.11 0.04 -0.11 -0.04 -0.16 22 23 24 A A A Frequencies -- 988.6390 1000.1231 1034.8098 Red. masses -- 1.8849 1.7076 2.0049 Frc consts -- 1.0855 1.0063 1.2649 IR Inten -- 42.0598 14.2791 3.5348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 2 1 0.00 -0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 3 1 0.00 0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 4 6 -0.07 -0.01 0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 5 1 -0.35 0.05 0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 6 6 0.07 -0.01 -0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 7 1 0.35 0.05 -0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 8 8 -0.03 -0.08 -0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 9 8 0.03 -0.08 0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 10 6 -0.05 -0.01 0.02 0.01 0.00 0.00 0.01 0.02 0.15 11 6 0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.02 0.15 12 6 0.00 0.03 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 13 6 0.04 0.00 -0.05 0.05 0.04 0.02 0.00 0.02 -0.01 14 6 -0.04 0.00 0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 15 6 0.00 0.02 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 16 1 0.19 -0.07 0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 17 1 -0.19 -0.07 -0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 18 1 -0.04 0.02 0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 19 1 -0.16 -0.02 -0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 20 1 0.16 -0.02 0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 21 1 0.04 0.02 -0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 22 1 -0.17 -0.05 -0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 23 1 0.17 -0.05 0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 25 26 27 A A A Frequencies -- 1049.7200 1062.0108 1067.7960 Red. masses -- 2.2905 1.6393 1.3025 Frc consts -- 1.4871 1.0893 0.8750 IR Inten -- 2.2239 2.8161 4.6405 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.18 0.00 -0.04 0.00 0.00 0.07 0.00 2 1 0.35 0.00 0.18 0.00 0.46 0.00 0.00 0.68 0.00 3 1 0.00 0.00 -0.12 0.00 -0.20 0.00 0.00 -0.41 0.00 4 6 -0.03 0.09 -0.06 -0.06 0.02 -0.04 -0.05 -0.01 0.00 5 1 -0.28 0.25 -0.12 0.00 0.24 -0.12 -0.25 0.03 -0.01 6 6 -0.03 -0.09 -0.06 0.06 0.02 0.04 0.05 -0.01 0.00 7 1 -0.28 -0.25 -0.12 0.00 0.24 0.12 0.25 0.03 0.01 8 8 0.01 -0.10 -0.03 0.06 0.00 0.01 0.03 -0.04 -0.02 9 8 0.01 0.10 -0.03 -0.06 0.00 -0.01 -0.03 -0.04 0.02 10 6 0.00 0.00 -0.05 -0.01 0.00 -0.01 0.01 -0.01 0.01 11 6 0.00 0.00 -0.05 0.01 0.00 0.01 -0.01 -0.01 -0.01 12 6 -0.06 0.02 0.04 -0.09 0.01 0.00 0.05 0.01 0.01 13 6 0.03 0.03 0.03 0.09 -0.02 0.00 -0.04 0.01 -0.01 14 6 0.03 -0.03 0.03 -0.09 -0.02 0.00 0.04 0.01 0.01 15 6 -0.06 -0.02 0.04 0.09 0.01 0.00 -0.05 0.01 -0.01 16 1 -0.04 -0.09 0.02 0.05 -0.02 0.01 -0.02 -0.06 0.05 17 1 -0.04 0.09 0.02 -0.05 -0.02 -0.01 0.02 -0.06 -0.05 18 1 0.03 0.02 -0.04 -0.44 0.00 0.04 0.29 0.01 0.06 19 1 0.16 -0.20 0.10 0.02 -0.18 0.06 -0.04 0.10 -0.04 20 1 0.16 0.20 0.10 -0.02 -0.18 -0.06 0.04 0.10 0.04 21 1 0.03 -0.02 -0.04 0.44 0.00 -0.04 -0.29 0.01 -0.06 22 1 -0.16 -0.30 -0.06 -0.16 -0.07 -0.10 0.04 0.02 0.03 23 1 -0.16 0.30 -0.06 0.16 -0.07 0.10 -0.04 0.02 -0.03 28 29 30 A A A Frequencies -- 1081.7062 1086.4997 1108.8744 Red. masses -- 2.9936 1.5268 1.5158 Frc consts -- 2.0638 1.0619 1.0981 IR Inten -- 14.2115 14.2819 40.3936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.07 0.00 0.09 0.07 0.00 0.02 2 1 0.00 0.18 0.00 0.15 0.00 0.08 -0.06 0.00 0.00 3 1 0.00 -0.56 0.00 0.06 0.00 0.05 0.07 0.00 0.12 4 6 0.19 -0.01 0.10 -0.09 -0.04 -0.01 0.05 -0.05 -0.01 5 1 0.06 0.25 -0.05 -0.24 -0.16 0.06 -0.04 0.38 -0.20 6 6 -0.19 -0.01 -0.10 -0.09 0.04 -0.01 0.05 0.05 -0.01 7 1 -0.06 0.25 0.05 -0.24 0.16 0.06 -0.04 -0.38 -0.20 8 8 -0.09 -0.06 -0.08 0.02 -0.06 -0.01 -0.05 0.01 -0.01 9 8 0.09 -0.06 0.08 0.02 0.06 -0.01 -0.05 -0.01 -0.01 10 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 11 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 12 6 -0.03 -0.01 -0.02 0.02 0.02 -0.02 0.07 0.01 0.03 13 6 0.00 -0.02 0.01 0.02 -0.02 -0.02 -0.04 0.04 -0.02 14 6 0.00 -0.02 -0.01 0.02 0.02 -0.02 -0.04 -0.04 -0.02 15 6 0.03 -0.01 0.02 0.02 -0.02 -0.02 0.07 -0.01 0.03 16 1 0.02 0.12 -0.09 -0.01 0.12 -0.09 0.08 -0.22 0.12 17 1 -0.02 0.12 0.09 -0.01 -0.12 -0.09 0.08 0.22 0.12 18 1 -0.29 -0.01 -0.23 -0.01 0.02 0.19 -0.30 0.02 0.30 19 1 0.04 -0.08 0.03 -0.20 0.29 -0.11 0.00 -0.01 0.00 20 1 -0.04 -0.08 -0.03 -0.20 -0.29 -0.11 0.00 0.01 0.00 21 1 0.29 -0.01 0.23 -0.01 -0.02 0.19 -0.30 -0.02 0.30 22 1 0.03 -0.01 0.02 0.24 0.32 0.11 0.08 0.14 0.04 23 1 -0.03 -0.01 -0.02 0.24 -0.32 0.11 0.08 -0.14 0.04 31 32 33 A A A Frequencies -- 1115.2563 1115.5929 1144.4316 Red. masses -- 1.3584 1.3121 1.1290 Frc consts -- 0.9955 0.9621 0.8712 IR Inten -- 0.6781 0.9105 0.3438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.02 0.00 0.01 0.00 0.06 0.00 0.00 -0.10 0.00 3 1 -0.01 0.00 -0.02 0.00 0.06 0.00 0.00 -0.05 0.00 4 6 0.01 0.04 0.00 -0.04 -0.01 0.01 0.04 0.00 0.01 5 1 -0.16 -0.25 0.13 -0.03 -0.09 0.04 0.04 0.19 -0.07 6 6 0.01 -0.04 0.00 0.04 -0.01 -0.01 -0.04 0.00 -0.01 7 1 -0.16 0.25 0.13 0.03 -0.09 -0.04 -0.04 0.19 0.07 8 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 9 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 10 6 0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 -0.02 0.01 11 6 0.00 -0.01 -0.01 0.00 0.02 0.03 0.00 -0.02 -0.01 12 6 0.05 -0.03 0.04 -0.01 -0.01 -0.05 0.01 0.01 0.03 13 6 -0.04 0.08 -0.03 -0.01 -0.01 0.09 -0.03 0.00 0.03 14 6 -0.04 -0.08 -0.03 0.01 -0.01 -0.09 0.03 0.00 -0.03 15 6 0.05 0.03 0.04 0.01 -0.01 0.05 -0.01 0.01 -0.03 16 1 0.05 -0.35 0.26 -0.02 0.16 -0.12 0.01 -0.17 0.12 17 1 0.05 0.35 0.26 0.02 0.16 0.12 -0.01 -0.17 -0.12 18 1 0.00 -0.03 -0.39 -0.04 -0.02 -0.37 -0.11 0.02 0.42 19 1 -0.09 0.10 -0.04 0.01 0.32 -0.06 -0.12 0.32 -0.08 20 1 -0.09 -0.10 -0.04 0.00 0.32 0.06 0.12 0.32 0.08 21 1 0.00 0.03 -0.39 0.04 -0.02 0.37 0.11 0.02 -0.42 22 1 0.07 0.07 0.03 -0.12 -0.41 0.01 -0.10 -0.27 -0.04 23 1 0.07 -0.07 0.03 0.12 -0.41 -0.01 0.10 -0.27 0.04 34 35 36 A A A Frequencies -- 1145.4085 1156.0522 1184.0007 Red. masses -- 4.0630 1.7019 1.4844 Frc consts -- 3.1407 1.3401 1.2261 IR Inten -- 155.4422 6.2627 2.3034 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.12 0.01 0.00 0.01 0.01 0.00 0.00 2 1 -0.13 0.00 0.03 0.06 0.00 0.02 -0.03 0.00 0.00 3 1 0.13 0.00 0.13 0.03 0.00 0.05 0.01 0.00 0.00 4 6 0.18 -0.08 0.05 -0.08 -0.06 0.01 0.02 -0.02 0.01 5 1 -0.15 -0.36 0.16 -0.09 -0.03 -0.01 -0.08 -0.03 0.02 6 6 0.18 0.08 0.05 -0.08 0.06 0.01 0.02 0.02 0.01 7 1 -0.15 0.36 0.16 -0.09 0.03 -0.01 -0.08 0.03 0.02 8 8 -0.18 -0.03 -0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 9 8 -0.18 0.03 -0.09 0.02 0.01 0.01 -0.02 0.00 0.00 10 6 0.01 0.02 0.04 -0.02 0.02 0.01 0.00 0.00 0.00 11 6 0.01 -0.02 0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 12 6 -0.03 -0.04 -0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 13 6 0.00 -0.09 0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 14 6 0.00 0.09 0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 15 6 -0.03 0.04 -0.02 0.12 0.02 0.00 0.05 0.03 0.01 16 1 -0.03 0.23 -0.12 0.08 0.31 -0.22 0.01 0.20 -0.15 17 1 -0.03 -0.23 -0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 18 1 0.01 -0.05 -0.29 -0.19 -0.04 -0.24 0.30 0.00 0.24 19 1 0.03 -0.11 0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 20 1 0.03 0.11 0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 21 1 0.01 0.05 -0.29 -0.19 0.04 -0.24 0.30 0.00 0.24 22 1 -0.07 -0.02 -0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 23 1 -0.07 0.02 -0.03 -0.04 -0.02 -0.03 -0.21 0.34 -0.11 37 38 39 A A A Frequencies -- 1194.9444 1214.1291 1216.4606 Red. masses -- 1.8926 1.6056 1.6122 Frc consts -- 1.5922 1.3945 1.4056 IR Inten -- 0.7897 9.8960 0.6471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 2 1 0.00 -0.14 0.00 0.05 0.00 0.03 0.00 -0.28 0.00 3 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 4 6 -0.02 -0.03 0.02 -0.08 -0.05 0.04 -0.06 -0.10 0.08 5 1 -0.32 0.17 -0.06 0.57 -0.08 0.02 0.11 0.51 -0.21 6 6 0.02 -0.03 -0.02 -0.08 0.05 0.04 0.06 -0.10 -0.08 7 1 0.32 0.17 0.06 0.57 0.08 0.02 -0.11 0.51 0.21 8 8 0.01 0.03 0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 9 8 -0.01 0.03 -0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 10 6 0.03 0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 11 6 -0.03 0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.04 12 6 0.16 0.01 0.01 0.02 0.03 -0.06 -0.02 0.03 -0.05 13 6 -0.08 0.00 -0.03 0.00 0.02 0.01 0.01 0.01 0.01 14 6 0.08 0.00 0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 15 6 -0.16 0.01 -0.01 0.02 -0.03 -0.06 0.02 0.03 0.05 16 1 -0.04 0.00 0.01 0.05 -0.24 0.18 0.00 -0.06 0.03 17 1 0.04 0.00 -0.01 0.05 0.24 0.18 0.00 -0.06 -0.03 18 1 -0.50 -0.01 -0.18 0.16 0.03 0.04 0.31 0.02 -0.09 19 1 0.08 -0.11 0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 20 1 -0.08 -0.11 -0.01 0.09 0.03 0.01 -0.06 -0.06 -0.02 21 1 0.50 -0.01 0.18 0.16 -0.03 0.04 -0.31 0.02 0.09 22 1 0.08 0.02 0.05 -0.05 -0.10 -0.01 0.01 0.03 0.02 23 1 -0.08 0.02 -0.05 -0.05 0.10 -0.01 -0.01 0.03 -0.02 40 41 42 A A A Frequencies -- 1232.2485 1234.3068 1265.9996 Red. masses -- 1.6123 1.8919 1.4282 Frc consts -- 1.4424 1.6983 1.3486 IR Inten -- 3.6850 3.3189 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 2 1 0.00 0.36 0.00 -0.07 0.00 0.00 0.00 0.20 0.00 3 1 0.00 0.31 0.00 -0.04 0.00 -0.13 0.00 0.18 0.00 4 6 -0.08 0.01 0.05 0.02 0.16 -0.01 0.00 -0.01 -0.02 5 1 0.50 -0.05 0.03 0.42 -0.17 0.10 0.26 0.04 -0.04 6 6 0.08 0.01 -0.05 0.02 -0.16 -0.01 0.00 -0.01 0.02 7 1 -0.50 -0.05 -0.03 0.42 0.17 0.10 -0.26 0.04 0.04 8 8 -0.04 -0.03 -0.05 -0.02 -0.03 -0.03 -0.02 -0.01 -0.02 9 8 0.04 -0.03 0.05 -0.02 0.03 -0.03 0.02 -0.01 0.02 10 6 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.05 -0.02 11 6 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.05 0.02 12 6 0.07 0.00 -0.07 0.01 -0.05 0.06 0.00 -0.01 0.12 13 6 -0.03 0.00 0.00 -0.02 0.05 -0.02 -0.02 -0.01 -0.03 14 6 0.03 0.00 0.00 -0.02 -0.05 -0.02 0.02 -0.01 0.03 15 6 -0.07 0.00 0.07 0.01 0.05 0.06 0.00 -0.01 -0.12 16 1 -0.02 0.03 -0.04 -0.02 0.22 -0.17 0.03 -0.34 0.27 17 1 0.02 0.03 0.04 -0.02 -0.22 -0.17 -0.03 -0.34 -0.27 18 1 -0.16 0.01 0.23 -0.21 -0.03 0.21 0.01 -0.03 -0.39 19 1 0.12 -0.04 0.00 0.03 -0.06 0.01 -0.02 0.08 -0.05 20 1 -0.12 -0.04 0.00 0.03 0.06 0.01 0.02 0.08 0.05 21 1 0.16 0.01 -0.23 -0.21 0.03 0.21 -0.01 -0.03 0.39 22 1 0.04 0.05 0.01 0.15 0.18 0.10 -0.08 0.01 -0.13 23 1 -0.04 0.05 -0.01 0.15 -0.18 0.10 0.08 0.01 0.13 43 44 45 A A A Frequencies -- 1269.8618 1284.4750 1290.6199 Red. masses -- 1.6493 1.1251 1.1234 Frc consts -- 1.5670 1.0936 1.1025 IR Inten -- 9.3083 19.1858 3.6360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 -0.05 2 1 -0.02 0.00 0.00 0.00 0.14 0.00 0.70 0.00 0.10 3 1 -0.02 0.00 -0.04 0.00 0.15 0.00 0.12 0.00 0.65 4 6 -0.02 0.07 0.02 0.01 -0.01 0.01 0.02 0.01 0.00 5 1 -0.10 -0.14 0.10 -0.01 0.01 0.00 0.06 -0.01 0.01 6 6 -0.02 -0.07 0.02 -0.01 -0.01 -0.01 0.02 -0.01 0.00 7 1 -0.10 0.14 0.10 0.01 0.01 0.00 0.06 0.01 0.01 8 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 9 8 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 10 6 -0.01 0.00 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 11 6 -0.01 0.00 0.02 0.00 0.02 0.02 0.00 0.00 -0.01 12 6 0.10 0.01 -0.07 0.02 -0.01 0.00 0.00 0.00 0.02 13 6 0.00 -0.09 0.02 0.04 0.03 0.02 -0.01 -0.01 -0.01 14 6 0.00 0.09 0.02 -0.04 0.03 -0.02 -0.01 0.01 -0.01 15 6 0.10 -0.01 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.02 16 1 0.05 -0.09 0.08 0.00 -0.10 0.07 -0.01 0.03 -0.03 17 1 0.05 0.09 0.08 0.00 -0.10 -0.07 -0.01 -0.03 -0.03 18 1 -0.43 0.01 0.14 -0.01 -0.01 -0.02 -0.02 0.00 -0.03 19 1 -0.09 0.17 -0.06 -0.42 -0.16 0.14 0.05 0.09 -0.05 20 1 -0.09 -0.17 -0.06 0.42 -0.16 -0.14 0.05 -0.09 -0.05 21 1 -0.43 -0.01 0.14 0.01 -0.01 0.02 -0.02 0.00 -0.03 22 1 -0.25 -0.30 -0.13 0.18 -0.17 0.42 0.02 -0.07 0.08 23 1 -0.25 0.30 -0.13 -0.18 -0.17 -0.42 0.02 0.07 0.08 46 47 48 A A A Frequencies -- 1293.3839 1293.8430 1296.3369 Red. masses -- 1.6093 1.1331 1.6145 Frc consts -- 1.5862 1.1176 1.5986 IR Inten -- 6.4469 22.9349 0.2360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 -0.02 0.00 -0.01 0.00 0.09 0.00 2 1 0.00 0.47 0.00 0.17 0.00 0.02 0.00 -0.34 0.00 3 1 0.00 0.52 0.00 0.03 0.00 0.16 0.00 -0.38 0.00 4 6 0.06 -0.04 0.02 0.01 0.01 0.01 -0.06 0.02 -0.02 5 1 -0.07 0.15 -0.07 -0.03 -0.05 0.03 0.29 -0.04 0.01 6 6 -0.06 -0.04 -0.02 0.01 -0.01 0.01 0.06 0.02 0.02 7 1 0.07 0.15 0.07 -0.03 0.05 0.03 -0.29 -0.04 -0.01 8 8 -0.04 0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 9 8 0.04 0.02 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 10 6 0.00 -0.05 0.08 0.00 0.00 0.01 0.01 -0.03 0.07 11 6 0.00 -0.05 -0.08 0.00 0.00 0.01 -0.01 -0.03 -0.07 12 6 -0.02 0.02 0.04 0.00 -0.01 -0.03 0.01 0.00 0.07 13 6 -0.04 0.04 -0.02 0.04 0.04 0.02 -0.04 0.07 -0.03 14 6 0.04 0.04 0.02 0.04 -0.04 0.02 0.04 0.07 0.03 15 6 0.02 0.02 -0.04 0.00 0.01 -0.03 -0.01 0.00 -0.07 16 1 -0.01 0.26 -0.17 0.01 -0.03 0.03 -0.01 0.14 -0.08 17 1 0.01 0.26 0.17 0.01 0.03 0.03 0.01 0.14 0.08 18 1 0.14 0.02 0.00 0.00 0.00 0.08 0.04 -0.01 -0.04 19 1 0.07 -0.14 0.04 -0.34 -0.28 0.17 -0.05 -0.28 0.11 20 1 -0.07 -0.14 -0.04 -0.34 0.28 0.17 0.05 -0.28 -0.11 21 1 -0.14 0.02 0.00 0.00 0.00 0.08 -0.04 -0.01 0.04 22 1 -0.12 -0.18 -0.07 -0.12 0.26 -0.39 -0.13 -0.34 0.04 23 1 0.12 -0.18 0.07 -0.12 -0.26 -0.39 0.13 -0.34 -0.04 49 50 51 A A A Frequencies -- 1312.0758 1332.5243 1746.0304 Red. masses -- 1.7612 1.7885 8.3661 Frc consts -- 1.7864 1.8711 15.0272 IR Inten -- 19.8253 16.7194 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 4 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 5 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 0.01 0.01 -0.01 6 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 7 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 0.01 -0.01 -0.01 8 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 0.57 -0.05 11 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 -0.57 -0.05 12 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 0.04 0.00 13 6 0.03 -0.06 -0.01 -0.07 0.07 -0.02 0.00 -0.01 0.00 14 6 0.03 0.06 -0.01 0.07 0.07 0.02 0.00 0.01 0.00 15 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 -0.04 0.00 16 1 0.00 0.11 -0.13 0.02 -0.26 0.15 0.03 0.15 0.29 17 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 0.03 -0.15 0.29 18 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 0.02 -0.01 0.24 19 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 -0.01 0.01 0.00 20 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 -0.01 -0.01 0.00 21 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 0.02 0.01 0.24 22 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 -0.01 0.00 23 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 2660.5798 2666.6060 2688.6549 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5445 4.5299 4.6514 IR Inten -- 22.5484 0.1319 66.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.48 0.00 0.08 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.03 0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.03 0.06 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 0.00 -0.05 -0.03 0.00 0.06 14 6 0.00 0.00 0.00 -0.02 0.00 0.05 -0.03 0.00 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 0.00 0.00 -0.01 0.00 19 1 0.00 0.00 0.00 0.08 0.19 0.46 -0.07 -0.19 -0.46 20 1 0.00 0.00 0.00 -0.08 0.19 -0.46 -0.07 0.19 -0.46 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.40 -0.18 -0.24 0.39 -0.18 -0.23 23 1 0.00 0.00 0.00 -0.40 -0.18 0.24 0.39 0.18 -0.23 55 56 57 A A A Frequencies -- 2695.6034 2702.3031 2705.3071 Red. masses -- 1.0673 1.0622 1.0487 Frc consts -- 4.5694 4.5702 4.5220 IR Inten -- 17.4502 70.9835 40.0448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 2 1 0.00 0.00 0.00 -0.05 0.00 0.22 -0.10 0.00 0.44 3 1 0.00 0.00 0.00 0.35 0.00 -0.08 0.77 0.00 -0.18 4 6 0.00 -0.03 -0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 5 1 0.03 0.28 0.64 0.02 0.26 0.58 -0.01 -0.12 -0.26 6 6 0.00 -0.03 0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 7 1 -0.03 0.28 -0.64 0.02 -0.26 0.58 -0.01 0.12 -0.26 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 19 1 0.00 0.01 0.01 0.01 0.01 0.03 0.00 0.00 -0.01 20 1 0.00 0.01 -0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 21 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 22 1 0.02 -0.01 -0.01 -0.04 0.02 0.03 0.02 -0.01 -0.01 23 1 -0.02 -0.01 0.01 -0.04 -0.02 0.03 0.02 0.01 -0.01 58 59 60 A A A Frequencies -- 2717.5362 2718.9898 2748.0742 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6806 IR Inten -- 97.7982 1.2291 27.2782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 -0.02 -0.04 0.00 0.04 0.09 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.04 0.00 -0.04 0.09 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 15 6 0.00 0.05 0.00 0.00 0.05 0.00 0.01 0.00 0.00 16 1 0.00 0.02 0.03 0.00 0.04 0.05 0.00 0.00 0.00 17 1 0.00 0.02 -0.03 0.00 -0.04 0.05 0.00 0.00 0.00 18 1 0.01 -0.70 0.03 -0.01 0.69 -0.03 0.00 0.04 0.00 19 1 0.00 0.01 0.03 0.00 -0.02 -0.04 0.05 0.17 0.46 20 1 0.00 0.01 -0.03 0.00 0.02 -0.04 -0.05 0.17 -0.46 21 1 -0.01 -0.70 -0.03 -0.01 -0.69 -0.03 0.00 0.04 0.00 22 1 -0.02 0.01 0.01 -0.03 0.02 0.02 -0.39 0.17 0.27 23 1 0.02 0.01 -0.01 -0.03 -0.02 0.02 0.39 0.17 -0.27 61 62 63 A A A Frequencies -- 2748.7213 2765.9836 2778.6012 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8300 4.9338 IR Inten -- 55.9903 93.7757 73.7311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -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 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 11 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.02 0.03 0.05 0.42 0.56 0.05 0.42 0.56 17 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 18 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 19 1 0.04 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 20 1 0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 21 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 22 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 23 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.335121543.714201700.01300 X 0.99970 0.00000 0.02438 Y 0.00000 1.00000 0.00000 Z -0.02438 0.00000 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05611 0.05095 Rotational constants (GHZ): 2.02704 1.16909 1.06160 Zero-point vibrational energy 485015.5 (Joules/Mol) 115.92148 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.71 265.54 322.38 343.24 456.84 (Kelvin) 507.12 540.91 657.87 759.25 847.74 894.40 992.66 1084.58 1132.37 1201.15 1285.73 1312.79 1330.44 1373.53 1389.42 1390.12 1422.43 1438.95 1488.86 1510.31 1527.99 1536.32 1556.33 1563.23 1595.42 1604.60 1605.09 1646.58 1647.99 1663.30 1703.51 1719.26 1746.86 1750.21 1772.93 1775.89 1821.49 1827.05 1848.07 1856.91 1860.89 1861.55 1865.14 1887.78 1917.20 2512.15 3827.98 3836.65 3868.37 3878.37 3888.01 3892.33 3909.92 3912.02 3953.86 3954.79 3979.63 3997.78 Zero-point correction= 0.184733 (Hartree/Particle) Thermal correction to Energy= 0.193004 Thermal correction to Enthalpy= 0.193948 Thermal correction to Gibbs Free Energy= 0.151859 Sum of electronic and zero-point Energies= 0.070675 Sum of electronic and thermal Energies= 0.078947 Sum of electronic and thermal Enthalpies= 0.079891 Sum of electronic and thermal Free Energies= 0.037802 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.112 34.989 88.584 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.334 29.028 18.379 Vibration 1 0.604 1.948 3.430 Vibration 2 0.631 1.861 2.282 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.782 1.814 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.141208D-69 -69.850142 -160.835896 Total V=0 0.132065D+16 15.120788 34.816901 Vib (Bot) 0.350063D-83 -83.455854 -192.164206 Vib (Bot) 1 0.202598D+01 0.306634 0.706051 Vib (Bot) 2 0.108654D+01 0.036046 0.083000 Vib (Bot) 3 0.881289D+00 -0.054882 -0.126370 Vib (Bot) 4 0.822457D+00 -0.084887 -0.195460 Vib (Bot) 5 0.592913D+00 -0.227009 -0.522707 Vib (Bot) 6 0.522613D+00 -0.281820 -0.648914 Vib (Bot) 7 0.482286D+00 -0.316695 -0.729218 Vib (Bot) 8 0.372834D+00 -0.428484 -0.986621 Vib (Bot) 9 0.303710D+00 -0.517541 -1.191683 Vib (Bot) 10 0.256234D+00 -0.591364 -1.361665 Vib (V=0) 0.327398D+02 1.515076 3.488591 Vib (V=0) 1 0.258676D+01 0.412756 0.950407 Vib (V=0) 2 0.169607D+01 0.229443 0.528311 Vib (V=0) 3 0.151325D+01 0.179910 0.414258 Vib (V=0) 4 0.146251D+01 0.165100 0.380157 Vib (V=0) 5 0.127559D+01 0.105713 0.243412 Vib (V=0) 6 0.122327D+01 0.087524 0.201530 Vib (V=0) 7 0.119469D+01 0.077257 0.177890 Vib (V=0) 8 0.112370D+01 0.050652 0.116629 Vib (V=0) 9 0.108501D+01 0.035435 0.081591 Vib (V=0) 10 0.106183D+01 0.026056 0.059996 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547183D+06 5.738133 13.212539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037955 -0.000000090 0.000044507 2 1 0.000006390 0.000000206 0.000002369 3 1 0.000000742 -0.000000011 0.000013638 4 6 -0.000022904 -0.000013118 -0.000025256 5 1 0.000004059 0.000008470 0.000019650 6 6 -0.000023079 0.000013256 -0.000026557 7 1 0.000004229 -0.000008800 0.000019914 8 8 0.000043511 -0.000016148 -0.000043960 9 8 0.000043358 0.000016146 -0.000042860 10 6 -0.000017003 -0.000002678 0.000018987 11 6 -0.000018121 0.000002667 0.000019496 12 6 -0.000031387 -0.000002173 -0.000010839 13 6 0.000005312 -0.000009918 0.000010054 14 6 0.000005678 0.000010065 0.000010069 15 6 -0.000031852 0.000001673 -0.000010457 16 1 -0.000000805 0.000000118 0.000000852 17 1 -0.000000688 -0.000000102 0.000000691 18 1 -0.000003124 -0.000001402 -0.000002217 19 1 0.000002770 -0.000000084 0.000000988 20 1 0.000003011 0.000000038 0.000000839 21 1 -0.000003357 0.000001632 -0.000002360 22 1 -0.000002570 0.000001796 0.000001363 23 1 -0.000002127 -0.000001545 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044507 RMS 0.000016845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055659 RMS 0.000012271 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00424 0.00584 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04089 0.04771 0.04967 0.05628 Eigenvalues --- 0.05808 0.06162 0.06204 0.06533 0.07039 Eigenvalues --- 0.07178 0.07189 0.07643 0.07919 0.08495 Eigenvalues --- 0.09003 0.09541 0.09741 0.09753 0.10040 Eigenvalues --- 0.14218 0.16119 0.18076 0.22181 0.23161 Eigenvalues --- 0.23588 0.24649 0.25109 0.25214 0.25389 Eigenvalues --- 0.25393 0.25538 0.25611 0.25892 0.26697 Eigenvalues --- 0.27423 0.28019 0.29411 0.30039 0.30077 Eigenvalues --- 0.30580 0.31567 0.33299 0.33948 0.34241 Eigenvalues --- 0.42128 0.46285 0.64208 Angle between quadratic step and forces= 72.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028613 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07688 0.00000 0.00000 -0.00002 -0.00002 2.07685 R2 2.07531 0.00000 0.00000 -0.00005 -0.00005 2.07526 R3 2.72102 0.00003 0.00000 0.00010 0.00010 2.72112 R4 2.72102 0.00003 0.00000 0.00010 0.00010 2.72112 R5 2.09023 -0.00002 0.00000 -0.00007 -0.00007 2.09015 R6 2.94549 0.00001 0.00000 0.00006 0.00006 2.94554 R7 2.72880 0.00006 0.00000 0.00013 0.00013 2.72893 R8 2.93523 0.00005 0.00000 0.00007 0.00007 2.93529 R9 2.09023 -0.00002 0.00000 -0.00008 -0.00008 2.09015 R10 2.72880 0.00006 0.00000 0.00013 0.00013 2.72893 R11 2.93523 0.00005 0.00000 0.00007 0.00007 2.93529 R12 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R13 2.86172 0.00002 0.00000 0.00004 0.00004 2.86175 R14 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R15 2.86172 0.00002 0.00000 0.00004 0.00004 2.86175 R16 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R17 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R18 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 R19 2.92252 0.00000 0.00000 0.00004 0.00004 2.92255 R20 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R21 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R22 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R23 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R24 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R25 2.09218 0.00000 0.00000 0.00000 0.00000 2.09219 A1 2.02513 -0.00001 0.00000 -0.00008 -0.00008 2.02505 A2 1.91522 0.00001 0.00000 0.00014 0.00014 1.91536 A3 1.91523 0.00001 0.00000 0.00014 0.00014 1.91536 A4 1.87260 0.00001 0.00000 0.00005 0.00005 1.87265 A5 1.87260 0.00001 0.00000 0.00005 0.00005 1.87265 A6 1.85511 -0.00003 0.00000 -0.00033 -0.00033 1.85478 A7 1.99415 0.00000 0.00000 -0.00002 -0.00002 1.99413 A8 1.81356 -0.00001 0.00000 -0.00019 -0.00019 1.81336 A9 1.95564 0.00000 0.00000 -0.00008 -0.00008 1.95555 A10 1.83193 -0.00001 0.00000 -0.00009 -0.00009 1.83183 A11 1.91424 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A12 1.94873 0.00003 0.00000 0.00043 0.00043 1.94916 A13 1.99415 0.00000 0.00000 -0.00002 -0.00002 1.99413 A14 1.83192 -0.00001 0.00000 -0.00009 -0.00009 1.83183 A15 1.91425 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A16 1.81355 -0.00001 0.00000 -0.00019 -0.00019 1.81336 A17 1.95563 0.00000 0.00000 -0.00008 -0.00008 1.95555 A18 1.94874 0.00003 0.00000 0.00042 0.00042 1.94916 A19 1.90027 0.00002 0.00000 -0.00012 -0.00012 1.90015 A20 1.90027 0.00002 0.00000 -0.00012 -0.00012 1.90015 A21 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A22 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A23 2.07705 0.00000 0.00000 0.00000 0.00000 2.07706 A24 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A25 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A26 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A27 1.90118 0.00002 0.00000 0.00019 0.00019 1.90137 A28 1.85045 0.00000 0.00000 -0.00004 -0.00004 1.85041 A29 1.92726 0.00000 0.00000 -0.00002 -0.00002 1.92724 A30 1.87242 -0.00001 0.00000 -0.00012 -0.00012 1.87230 A31 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A32 1.94971 0.00000 0.00000 -0.00002 -0.00002 1.94969 A33 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A34 1.92605 0.00000 0.00000 -0.00001 -0.00001 1.92603 A35 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A36 1.93434 0.00000 0.00000 -0.00001 -0.00001 1.93433 A37 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A38 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A39 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A40 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A41 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A42 1.92605 0.00000 0.00000 -0.00001 -0.00001 1.92603 A43 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A44 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A45 1.90118 0.00002 0.00000 0.00019 0.00019 1.90137 A46 1.85045 0.00000 0.00000 -0.00004 -0.00004 1.85041 A47 1.92726 0.00000 0.00000 -0.00002 -0.00002 1.92724 A48 1.87241 -0.00001 0.00000 -0.00011 -0.00011 1.87230 A49 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A50 1.94971 0.00000 0.00000 -0.00002 -0.00002 1.94969 D1 1.64489 0.00000 0.00000 -0.00144 -0.00144 1.64344 D2 -2.42401 0.00000 0.00000 -0.00142 -0.00142 -2.42543 D3 -0.42493 0.00000 0.00000 -0.00150 -0.00150 -0.42642 D4 -1.64487 0.00000 0.00000 0.00142 0.00142 -1.64344 D5 2.42403 0.00000 0.00000 0.00140 0.00140 2.42543 D6 0.42494 0.00000 0.00000 0.00148 0.00148 0.42642 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -1.97502 0.00002 0.00000 0.00028 0.00028 -1.97474 D9 2.21236 -0.00001 0.00000 -0.00015 -0.00015 2.21221 D10 1.97506 -0.00002 0.00000 -0.00032 -0.00032 1.97474 D11 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D12 -2.09578 -0.00003 0.00000 -0.00045 -0.00045 -2.09623 D13 -2.21233 0.00001 0.00000 0.00012 0.00012 -2.21221 D14 2.09581 0.00003 0.00000 0.00042 0.00042 2.09623 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 2.35813 0.00000 0.00000 0.00079 0.00079 2.35892 D17 0.25881 0.00001 0.00000 0.00094 0.00094 0.25975 D18 -1.81391 0.00000 0.00000 0.00080 0.00080 -1.81311 D19 3.11075 0.00001 0.00000 0.00022 0.00022 3.11097 D20 -1.16241 0.00000 0.00000 0.00015 0.00015 -1.16226 D21 0.95244 0.00000 0.00000 0.00009 0.00009 0.95253 D22 -0.93852 0.00000 0.00000 0.00012 0.00012 -0.93841 D23 1.07150 0.00000 0.00000 0.00005 0.00005 1.07155 D24 -3.09683 0.00000 0.00000 -0.00001 -0.00001 -3.09684 D25 1.08452 0.00001 0.00000 0.00024 0.00024 1.08476 D26 3.09454 0.00000 0.00000 0.00017 0.00017 3.09471 D27 -1.07379 0.00000 0.00000 0.00011 0.00011 -1.07368 D28 -0.25885 -0.00001 0.00000 -0.00090 -0.00090 -0.25975 D29 -2.35816 0.00000 0.00000 -0.00075 -0.00075 -2.35892 D30 1.81388 0.00000 0.00000 -0.00077 -0.00077 1.81311 D31 0.93851 0.00000 0.00000 -0.00010 -0.00010 0.93841 D32 -1.07151 0.00000 0.00000 -0.00004 -0.00004 -1.07155 D33 3.09682 0.00000 0.00000 0.00003 0.00003 3.09684 D34 -3.11077 -0.00001 0.00000 -0.00020 -0.00020 -3.11097 D35 1.16240 0.00000 0.00000 -0.00014 -0.00014 1.16226 D36 -0.95246 0.00000 0.00000 -0.00007 -0.00007 -0.95253 D37 -1.08454 -0.00001 0.00000 -0.00022 -0.00022 -1.08476 D38 -3.09456 0.00000 0.00000 -0.00015 -0.00015 -3.09471 D39 1.07377 0.00000 0.00000 -0.00009 -0.00009 1.07368 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14139 0.00000 0.00000 0.00008 0.00008 3.14146 D42 -3.14139 0.00000 0.00000 -0.00008 -0.00008 -3.14146 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.98950 0.00000 0.00000 0.00011 0.00011 -0.98939 D45 1.00627 0.00001 0.00000 0.00010 0.00010 1.00636 D46 -3.12907 0.00000 0.00000 0.00000 0.00000 -3.12907 D47 2.15190 0.00000 0.00000 0.00018 0.00018 2.15208 D48 -2.13552 0.00000 0.00000 0.00017 0.00017 -2.13535 D49 0.01233 0.00000 0.00000 0.00007 0.00007 0.01240 D50 0.98951 0.00000 0.00000 -0.00012 -0.00012 0.98939 D51 -1.00626 -0.00001 0.00000 -0.00010 -0.00010 -1.00636 D52 3.12908 0.00000 0.00000 0.00000 0.00000 3.12907 D53 -2.15189 0.00000 0.00000 -0.00019 -0.00019 -2.15208 D54 2.13552 0.00000 0.00000 -0.00017 -0.00017 2.13535 D55 -0.01233 0.00000 0.00000 -0.00007 -0.00007 -0.01240 D56 -1.07407 0.00000 0.00000 -0.00004 -0.00004 -1.07412 D57 1.06438 -0.00001 0.00000 -0.00008 -0.00008 1.06430 D58 3.09554 -0.00001 0.00000 -0.00006 -0.00006 3.09548 D59 0.95546 0.00001 0.00000 0.00010 0.00010 0.95556 D60 3.09392 0.00001 0.00000 0.00007 0.00007 3.09398 D61 -1.15811 0.00001 0.00000 0.00008 0.00008 -1.15803 D62 3.10879 0.00000 0.00000 0.00002 0.00002 3.10880 D63 -1.03595 0.00000 0.00000 -0.00002 -0.00002 -1.03596 D64 0.99522 0.00000 0.00000 0.00000 0.00000 0.99521 D65 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D66 2.13355 0.00000 0.00000 -0.00004 -0.00004 2.13351 D67 -2.10271 0.00000 0.00000 -0.00004 -0.00004 -2.10274 D68 -2.13352 0.00000 0.00000 0.00002 0.00002 -2.13351 D69 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D70 2.04694 0.00000 0.00000 -0.00001 -0.00001 2.04694 D71 2.10273 0.00000 0.00000 0.00001 0.00001 2.10274 D72 -2.04692 0.00000 0.00000 -0.00002 -0.00002 -2.04694 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D74 1.07406 0.00000 0.00000 0.00006 0.00006 1.07412 D75 -0.95548 -0.00001 0.00000 -0.00008 -0.00008 -0.95556 D76 -3.10880 0.00000 0.00000 0.00000 0.00000 -3.10880 D77 -1.06439 0.00001 0.00000 0.00009 0.00009 -1.06430 D78 -3.09394 -0.00001 0.00000 -0.00005 -0.00005 -3.09398 D79 1.03593 0.00000 0.00000 0.00003 0.00003 1.03596 D80 -3.09556 0.00001 0.00000 0.00008 0.00008 -3.09548 D81 1.15809 -0.00001 0.00000 -0.00006 -0.00006 1.15803 D82 -0.99523 0.00000 0.00000 0.00002 0.00002 -0.99521 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001689 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-9.881091D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.099 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4399 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4399 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1061 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5587 -DE/DX = 0.0 ! ! R7 R(4,8) 1.444 -DE/DX = 0.0001 ! ! R8 R(4,12) 1.5533 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1061 -DE/DX = 0.0 ! ! R10 R(6,9) 1.444 -DE/DX = 0.0001 ! ! R11 R(6,15) 1.5533 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5144 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0782 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5144 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0782 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5545 -DE/DX = 0.0 ! ! R18 R(12,18) 1.1071 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5465 -DE/DX = 0.0 ! ! R20 R(13,19) 1.1027 -DE/DX = 0.0 ! ! R21 R(13,23) 1.1045 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5545 -DE/DX = 0.0 ! ! R23 R(14,20) 1.1027 -DE/DX = 0.0 ! ! R24 R(14,22) 1.1044 -DE/DX = 0.0 ! ! R25 R(15,21) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.0312 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.7341 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7344 -DE/DX = 0.0 ! ! A4 A(3,1,8) 107.2923 -DE/DX = 0.0 ! ! A5 A(3,1,9) 107.2922 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2901 -DE/DX = 0.0 ! ! A7 A(5,4,6) 114.2562 -DE/DX = 0.0 ! ! A8 A(5,4,8) 103.9092 -DE/DX = 0.0 ! ! A9 A(5,4,12) 112.0497 -DE/DX = 0.0 ! ! A10 A(6,4,8) 104.9616 -DE/DX = 0.0 ! ! A11 A(6,4,12) 109.6781 -DE/DX = 0.0 ! ! A12 A(8,4,12) 111.6541 -DE/DX = 0.0 ! ! A13 A(4,6,7) 114.2562 -DE/DX = 0.0 ! ! A14 A(4,6,9) 104.9615 -DE/DX = 0.0 ! ! A15 A(4,6,15) 109.6782 -DE/DX = 0.0 ! ! A16 A(7,6,9) 103.909 -DE/DX = 0.0 ! ! A17 A(7,6,15) 112.0493 -DE/DX = 0.0 ! ! A18 A(9,6,15) 111.6547 -DE/DX = 0.0 ! ! A19 A(1,8,4) 108.8774 -DE/DX = 0.0 ! ! A20 A(1,9,6) 108.8773 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.654 -DE/DX = 0.0 ! ! A22 A(11,10,16) 126.3396 -DE/DX = 0.0 ! ! A23 A(15,10,16) 119.0065 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.654 -DE/DX = 0.0 ! ! A25 A(10,11,17) 126.3395 -DE/DX = 0.0 ! ! A26 A(12,11,17) 119.0065 -DE/DX = 0.0 ! ! A27 A(4,12,11) 108.9295 -DE/DX = 0.0 ! ! A28 A(4,12,13) 106.023 -DE/DX = 0.0 ! ! A29 A(4,12,18) 110.4239 -DE/DX = 0.0 ! ! A30 A(11,12,13) 107.2817 -DE/DX = 0.0 ! ! A31 A(11,12,18) 112.2192 -DE/DX = 0.0 ! ! A32 A(13,12,18) 111.7099 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.9001 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.3543 -DE/DX = 0.0 ! ! A35 A(12,13,23) 109.2363 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.8298 -DE/DX = 0.0 ! ! A37 A(14,13,23) 110.268 -DE/DX = 0.0 ! ! A38 A(19,13,23) 106.1817 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.9 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.8298 -DE/DX = 0.0 ! ! A41 A(13,14,22) 110.2679 -DE/DX = 0.0 ! ! A42 A(15,14,20) 110.3544 -DE/DX = 0.0 ! ! A43 A(15,14,22) 109.2362 -DE/DX = 0.0 ! ! A44 A(20,14,22) 106.1816 -DE/DX = 0.0 ! ! A45 A(6,15,10) 108.9299 -DE/DX = 0.0 ! ! A46 A(6,15,14) 106.0229 -DE/DX = 0.0 ! ! A47 A(6,15,21) 110.4238 -DE/DX = 0.0 ! ! A48 A(10,15,14) 107.2814 -DE/DX = 0.0 ! ! A49 A(10,15,21) 112.2191 -DE/DX = 0.0 ! ! A50 A(14,15,21) 111.7101 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 94.2451 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -138.8857 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) -24.3466 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -94.244 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 138.8866 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) 24.3475 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.001 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) -113.1603 -DE/DX = 0.0 ! ! D9 D(5,4,6,15) 126.7591 -DE/DX = 0.0 ! ! D10 D(8,4,6,7) 113.1626 -DE/DX = 0.0 ! ! D11 D(8,4,6,9) 0.0013 -DE/DX = 0.0 ! ! D12 D(8,4,6,15) -120.0793 -DE/DX = 0.0 ! ! D13 D(12,4,6,7) -126.7574 -DE/DX = 0.0 ! ! D14 D(12,4,6,9) 120.0812 -DE/DX = 0.0 ! ! D15 D(12,4,6,15) 0.0006 -DE/DX = 0.0 ! ! D16 D(5,4,8,1) 135.1108 -DE/DX = 0.0 ! ! D17 D(6,4,8,1) 14.8287 -DE/DX = 0.0 ! ! D18 D(12,4,8,1) -103.9294 -DE/DX = 0.0 ! ! D19 D(5,4,12,11) 178.2328 -DE/DX = 0.0 ! ! D20 D(5,4,12,13) -66.6014 -DE/DX = 0.0 ! ! D21 D(5,4,12,18) 54.5708 -DE/DX = 0.0 ! ! D22 D(6,4,12,11) -53.7734 -DE/DX = 0.0 ! ! D23 D(6,4,12,13) 61.3923 -DE/DX = 0.0 ! ! D24 D(6,4,12,18) -177.4355 -DE/DX = 0.0 ! ! D25 D(8,4,12,11) 62.1383 -DE/DX = 0.0 ! ! D26 D(8,4,12,13) 177.304 -DE/DX = 0.0 ! ! D27 D(8,4,12,18) -61.5238 -DE/DX = 0.0 ! ! D28 D(4,6,9,1) -14.8309 -DE/DX = 0.0 ! ! D29 D(7,6,9,1) -135.1128 -DE/DX = 0.0 ! ! D30 D(15,6,9,1) 103.9276 -DE/DX = 0.0 ! ! D31 D(4,6,15,10) 53.7724 -DE/DX = 0.0 ! ! D32 D(4,6,15,14) -61.393 -DE/DX = 0.0 ! ! D33 D(4,6,15,21) 177.4345 -DE/DX = 0.0 ! ! D34 D(7,6,15,10) -178.234 -DE/DX = 0.0 ! ! D35 D(7,6,15,14) 66.6005 -DE/DX = 0.0 ! ! D36 D(7,6,15,21) -54.5719 -DE/DX = 0.0 ! ! D37 D(9,6,15,10) -62.1396 -DE/DX = 0.0 ! ! D38 D(9,6,15,14) -177.305 -DE/DX = 0.0 ! ! D39 D(9,6,15,21) 61.5225 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) -0.0001 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 179.9881 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -179.9881 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0002 -DE/DX = 0.0 ! ! D44 D(11,10,15,6) -56.6943 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 57.6549 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -179.2825 -DE/DX = 0.0 ! ! D47 D(16,10,15,6) 123.2946 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -122.3562 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) 0.7065 -DE/DX = 0.0 ! ! D50 D(10,11,12,4) 56.6948 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -57.6545 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 179.2828 -DE/DX = 0.0 ! ! D53 D(17,11,12,4) -123.2945 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 122.3563 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) -0.7064 -DE/DX = 0.0 ! ! D56 D(4,12,13,14) -61.5399 -DE/DX = 0.0 ! ! D57 D(4,12,13,19) 60.9844 -DE/DX = 0.0 ! ! D58 D(4,12,13,23) 177.3614 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 54.7441 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 177.2683 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -66.3546 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) 178.1204 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -59.3554 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 57.0217 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0006 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 122.2434 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.4762 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -122.242 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0008 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 117.2813 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.4775 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -117.2797 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0008 -DE/DX = 0.0 ! ! D74 D(13,14,15,6) 61.5392 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -54.745 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) -178.1211 -DE/DX = 0.0 ! ! D77 D(20,14,15,6) -60.9853 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -177.2695 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 59.3544 -DE/DX = 0.0 ! ! D80 D(22,14,15,6) -177.3623 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 66.3535 -DE/DX = 0.0 ! ! 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9,-0.00017972,-0.00021777,0.00084873,-0.08791682,-0.04158011,0.0967647 0||-0.00003796,0.00000009,-0.00004451,-0.00000639,-0.00000021,-0.00000 237,-0.00000074,0.00000001,-0.00001364,0.00002290,0.00001312,0.0000252 6,-0.00000406,-0.00000847,-0.00001965,0.00002308,-0.00001326,0.0000265 6,-0.00000423,0.00000880,-0.00001991,-0.00004351,0.00001615,0.00004396 ,-0.00004336,-0.00001615,0.00004286,0.00001700,0.00000268,-0.00001899, 0.00001812,-0.00000267,-0.00001950,0.00003139,0.00000217,0.00001084,-0 .00000531,0.00000992,-0.00001005,-0.00000568,-0.00001007,-0.00001007,0 .00003185,-0.00000167,0.00001046,0.00000080,-0.00000012,-0.00000085,0. 00000069,0.00000010,-0.00000069,0.00000312,0.00000140,0.00000222,-0.00 000277,0.00000008,-0.00000099,-0.00000301,-0.00000004,-0.00000084,0.00 000336,-0.00000163,0.00000236,0.00000257,-0.00000180,-0.00000136,0.000 00213,0.00000154,-0.00000109|||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 11:37:34 2017.