Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6152. 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 06-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\E2_endo_opt_pm6_02.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; ------------------ E2_endo_opt_pm6_01 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10256 1.5641 0. C -1.10281 2.90546 -0.00056 C -1.21909 3.53657 -1.3722 C -2.53191 3.00696 -2.01448 C -2.53162 1.4604 -2.01385 C -1.21861 0.93182 -1.37113 H -1.02902 0.92558 0.86566 H -1.0295 3.54472 0.86458 H -1.20256 4.64265 -1.32691 H -3.39649 3.38964 -1.44363 H -3.39606 1.07786 -1.4427 H -1.20166 -0.17423 -1.32492 H -2.64221 1.06785 -3.03842 H -2.64266 3.39863 -3.03937 C 1.83176 2.23488 -1.12294 C -0.06284 3.01335 -2.26777 C -0.06255 1.45472 -2.26712 H 1.61065 2.23529 -0.04569 H -0.08135 3.46717 -3.27634 H -0.08087 1.00006 -3.27531 H 2.89594 2.23496 -1.39698 O 1.23016 1.08217 -1.74239 O 1.22972 3.38684 -1.74337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,6) 1.5143 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5545 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,16) 1.5533 estimate D2E/DX2 ! ! R9 R(4,5) 1.5466 estimate D2E/DX2 ! ! R10 R(4,10) 1.1045 estimate D2E/DX2 ! ! R11 R(4,14) 1.1028 estimate D2E/DX2 ! ! R12 R(5,6) 1.5545 estimate D2E/DX2 ! ! R13 R(5,11) 1.1045 estimate D2E/DX2 ! ! R14 R(5,13) 1.1028 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,17) 1.5533 estimate D2E/DX2 ! ! R17 R(15,18) 1.0997 estimate D2E/DX2 ! ! R18 R(15,21) 1.0989 estimate D2E/DX2 ! ! R19 R(15,22) 1.4403 estimate D2E/DX2 ! ! R20 R(15,23) 1.4403 estimate D2E/DX2 ! ! R21 R(16,17) 1.5586 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,23) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,22) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6544 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.3388 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.0068 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6543 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3388 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0068 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2836 estimate D2E/DX2 ! ! A8 A(2,3,9) 112.2195 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.9469 estimate D2E/DX2 ! ! A10 A(4,3,9) 111.7087 estimate D2E/DX2 ! ! A11 A(4,3,16) 106.0022 estimate D2E/DX2 ! ! A12 A(9,3,16) 110.4256 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.899 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.2386 estimate D2E/DX2 ! ! A15 A(3,4,14) 110.3529 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.269 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.829 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.1816 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.8991 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.2691 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.829 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.2386 estimate D2E/DX2 ! ! A23 A(6,5,13) 110.3528 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.1816 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.2838 estimate D2E/DX2 ! ! A26 A(1,6,12) 112.2196 estimate D2E/DX2 ! ! A27 A(1,6,17) 108.9467 estimate D2E/DX2 ! ! A28 A(5,6,12) 111.7086 estimate D2E/DX2 ! ! A29 A(5,6,17) 106.0022 estimate D2E/DX2 ! ! A30 A(12,6,17) 110.4256 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0388 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.7325 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.7326 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.2963 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.2962 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.276 estimate D2E/DX2 ! ! A37 A(3,16,17) 109.6786 estimate D2E/DX2 ! ! A38 A(3,16,19) 112.028 estimate D2E/DX2 ! ! A39 A(3,16,23) 111.7041 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2462 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.9703 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.8858 estimate D2E/DX2 ! ! A43 A(6,17,16) 109.6785 estimate D2E/DX2 ! ! A44 A(6,17,20) 112.0281 estimate D2E/DX2 ! ! A45 A(6,17,22) 111.704 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2462 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9703 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.8858 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8884 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.8883 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9917 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9919 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.6542 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.2831 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 56.6804 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 122.3534 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -0.7092 estimate D2E/DX2 ! ! D10 D(7,1,6,17) -123.3119 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.6541 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -179.2832 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -56.6805 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.3533 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.7093 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 123.3121 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7437 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 66.357 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -177.2655 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -178.121 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -57.0202 estimate D2E/DX2 ! ! D22 D(9,3,4,14) 59.3573 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 61.5509 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -177.3483 estimate D2E/DX2 ! ! D25 D(16,3,4,14) -60.9708 estimate D2E/DX2 ! ! D26 D(2,3,16,17) 53.7599 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -178.2759 estimate D2E/DX2 ! ! D28 D(2,3,16,23) -62.1923 estimate D2E/DX2 ! ! D29 D(4,3,16,17) -61.4057 estimate D2E/DX2 ! ! D30 D(4,3,16,19) 66.5586 estimate D2E/DX2 ! ! D31 D(4,3,16,23) -177.3579 estimate D2E/DX2 ! ! D32 D(9,3,16,17) 177.4352 estimate D2E/DX2 ! ! D33 D(9,3,16,19) -54.6005 estimate D2E/DX2 ! ! D34 D(9,3,16,23) 61.4831 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 120.4804 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -122.239 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.4792 estimate D2E/DX2 ! ! D39 D(10,4,5,11) 0.0007 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 117.2813 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 122.2402 estimate D2E/DX2 ! ! D42 D(14,4,5,11) -117.28 estimate D2E/DX2 ! ! D43 D(14,4,5,13) 0.0006 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7429 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 178.1203 estimate D2E/DX2 ! ! D46 D(4,5,6,17) -61.5517 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -66.3579 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 57.0194 estimate D2E/DX2 ! ! D49 D(11,5,6,17) 177.3475 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 177.2646 estimate D2E/DX2 ! ! D51 D(13,5,6,12) -59.3581 estimate D2E/DX2 ! ! D52 D(13,5,6,17) 60.97 estimate D2E/DX2 ! ! D53 D(1,6,17,16) -53.7607 estimate D2E/DX2 ! ! D54 D(1,6,17,20) 178.275 estimate D2E/DX2 ! ! D55 D(1,6,17,22) 62.1914 estimate D2E/DX2 ! ! D56 D(5,6,17,16) 61.405 estimate D2E/DX2 ! ! D57 D(5,6,17,20) -66.5594 estimate D2E/DX2 ! ! D58 D(5,6,17,22) 177.3571 estimate D2E/DX2 ! ! D59 D(12,6,17,16) -177.436 estimate D2E/DX2 ! ! D60 D(12,6,17,20) 54.5996 estimate D2E/DX2 ! ! D61 D(12,6,17,22) -61.4839 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 94.2871 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -138.8324 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -24.2935 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -94.2866 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 138.8329 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 24.294 estimate D2E/DX2 ! ! D68 D(3,16,17,6) 0.0006 estimate D2E/DX2 ! ! D69 D(3,16,17,20) 126.7225 estimate D2E/DX2 ! ! D70 D(3,16,17,22) -120.1434 estimate D2E/DX2 ! ! D71 D(19,16,17,6) -126.7213 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0007 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.1347 estimate D2E/DX2 ! ! D74 D(23,16,17,6) 120.1447 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.1334 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.0007 estimate D2E/DX2 ! ! D77 D(3,16,23,15) 103.9878 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -14.8023 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -135.0663 estimate D2E/DX2 ! ! D80 D(6,17,22,15) -103.9889 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 14.8011 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 135.0652 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 -1.102564 1.564103 0.000000 2 6 0 -1.102812 2.905458 -0.000555 3 6 0 -1.219094 3.536567 -1.372203 4 6 0 -2.531914 3.006956 -2.014484 5 6 0 -2.531621 1.460405 -2.013852 6 6 0 -1.218607 0.931816 -1.371125 7 1 0 -1.029018 0.925585 0.865664 8 1 0 -1.029503 3.544719 0.864579 9 1 0 -1.202556 4.642652 -1.326910 10 1 0 -3.396494 3.389639 -1.443634 11 1 0 -3.396063 1.077860 -1.442699 12 1 0 -1.201658 -0.174226 -1.324917 13 1 0 -2.642206 1.067849 -3.038415 14 1 0 -2.642659 3.398633 -3.039366 15 6 0 1.831757 2.234879 -1.122943 16 6 0 -0.062842 3.013353 -2.267768 17 6 0 -0.062545 1.454720 -2.267116 18 1 0 1.610655 2.235295 -0.045686 19 1 0 -0.081350 3.467166 -3.276339 20 1 0 -0.080868 1.000056 -3.275307 21 1 0 2.895945 2.234963 -1.396976 22 8 0 1.230158 1.082166 -1.742388 23 8 0 1.229725 3.386837 -1.743368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341355 0.000000 3 C 2.405646 1.514344 0.000000 4 C 2.860596 2.471547 1.554512 0.000000 5 C 2.471550 2.860601 2.538679 1.546551 0.000000 6 C 1.514344 2.405646 2.604751 2.538679 1.554513 7 H 1.078188 2.162332 3.444039 3.858245 3.291726 8 H 2.162331 1.078186 2.244817 3.291722 3.858249 9 H 3.353827 2.187924 1.107135 2.217082 3.516390 10 H 3.267840 2.752796 2.183520 1.104452 2.189771 11 H 2.752808 3.267858 3.284723 2.189772 1.104453 12 H 2.187924 3.353827 3.711135 3.516391 2.217082 13 H 3.442199 3.869772 3.300921 2.195617 1.102750 14 H 3.869772 3.442197 2.196587 1.102750 2.195617 15 C 3.212660 3.212651 3.326291 4.520240 4.520243 16 C 2.885155 2.496685 1.553289 2.482038 2.927625 17 C 2.496682 2.885151 2.544123 2.927634 2.482038 18 H 2.795379 2.795364 3.385327 4.651076 4.651084 19 H 3.924146 3.477019 2.219237 2.794519 3.409515 20 H 3.477017 3.924147 3.369162 3.409538 2.794527 21 H 4.288318 4.288311 4.316055 5.517150 5.517150 22 O 2.951232 3.435277 3.487113 4.234624 3.790480 23 O 3.435297 2.951246 2.481310 3.790480 4.234622 6 7 8 9 10 6 C 0.000000 7 H 2.244818 0.000000 8 H 3.444038 2.619134 0.000000 9 H 3.711134 4.319037 2.457240 0.000000 10 H 3.284714 4.124241 3.309765 2.529235 0.000000 11 H 2.183522 3.309778 4.124261 4.187197 2.311779 12 H 1.107137 2.457241 4.319037 4.816878 4.187187 13 H 2.196587 4.226635 4.895820 4.216759 2.915988 14 H 3.300930 4.895821 4.226630 2.560075 1.764854 15 C 3.326302 3.721941 3.721926 3.878921 5.363853 16 C 2.544122 3.887244 3.320901 2.199722 3.454566 17 C 1.553289 3.320898 3.887238 3.513762 3.941732 18 H 3.385346 3.084440 3.084414 3.918043 5.325252 19 H 3.369153 4.951151 4.248789 2.537547 3.788799 20 H 2.219238 4.248785 4.951149 4.280530 4.478673 21 H 4.316063 4.715861 4.715849 4.753902 6.397675 22 O 2.481308 3.454031 4.238692 4.332180 5.178764 23 O 3.487122 4.238718 3.454045 2.768844 4.635920 11 12 13 14 15 11 H 0.000000 12 H 2.529230 0.000000 13 H 1.764854 2.560079 0.000000 14 H 2.915982 4.216769 2.330784 0.000000 15 C 5.363864 3.878941 5.004731 5.004738 0.000000 16 C 3.941730 3.513763 3.321446 2.720158 2.346519 17 C 3.454566 2.199723 2.720151 3.321469 2.346521 18 H 5.325272 3.918077 5.329745 5.329743 1.099713 19 H 4.478654 4.280523 3.517288 2.573161 3.132990 20 H 3.788802 2.537544 2.573163 3.517330 3.132985 21 H 6.397683 4.753918 5.893012 5.893022 1.098904 22 O 4.635920 2.768850 4.083515 4.695411 1.440271 23 O 5.178773 4.332193 4.695392 4.083517 1.440270 16 17 18 19 20 16 C 0.000000 17 C 1.558633 0.000000 18 H 2.888532 2.888537 0.000000 19 H 1.106121 2.251405 3.849351 0.000000 20 H 2.251405 1.106121 3.849353 2.467110 0.000000 21 H 3.180973 3.180972 1.864928 3.730230 3.730220 22 O 2.382720 1.444028 2.086452 3.124305 2.018755 23 O 1.444027 2.382719 2.086452 2.018755 3.124294 21 22 23 21 H 0.000000 22 O 2.055017 0.000000 23 O 2.055016 2.304671 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602120 0.670690 1.470013 2 6 0 0.602113 -0.670665 1.470024 3 6 0 0.724294 -1.302375 0.099165 4 6 0 2.040022 -0.773285 -0.537569 5 6 0 2.040024 0.773266 -0.537590 6 6 0 0.724303 1.302376 0.099144 7 1 0 0.524898 1.309587 2.335076 8 1 0 0.524884 -1.309547 2.335097 9 1 0 0.707344 -2.408438 0.144851 10 1 0 2.902014 -1.155892 0.037232 11 1 0 2.902024 1.155887 0.037191 12 1 0 0.707364 2.408441 0.144811 13 1 0 2.155181 1.165368 -1.561823 14 1 0 2.155190 -1.165416 -1.561790 15 6 0 -2.327372 -0.000001 0.334481 16 6 0 -0.427915 -0.779319 -0.801687 17 6 0 -0.427915 0.779314 -0.801693 18 1 0 -2.111001 -0.000004 1.412699 19 1 0 -0.405067 -1.233561 -1.809976 20 1 0 -0.405079 1.233549 -1.809985 21 1 0 -3.390347 0.000002 0.055779 22 8 0 -1.722838 1.152336 -0.282802 23 8 0 -1.722844 -1.152335 -0.282809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267736 1.1684961 1.0611325 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.137842471018 1.267420718129 2.777921326373 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.137828129166 -1.267373139021 2.777942287213 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.368716550652 -2.461132026093 0.187395435258 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 C4 Shell 4 SP 6 bf 13 - 16 3.855083569550 -1.461297277872 -1.015858510327 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 C5 Shell 5 SP 6 bf 17 - 20 3.855086826205 1.461260858881 -1.015897668822 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 C6 Shell 6 SP 6 bf 21 - 24 1.368734168456 2.461134515644 0.187355171370 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 25 - 25 0.991912805967 2.474761642694 4.412654924694 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.991886238479 -2.474684831961 4.412693392611 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.336686752100 -4.551287453604 0.273729192462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.484012490174 -2.184319232278 0.070358224377 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 H11 Shell 11 S 6 bf 29 - 29 5.484030620185 2.184310389999 0.070281396595 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 H12 Shell 12 S 6 bf 30 - 30 1.336724235668 4.551293718854 0.273653793518 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 H13 Shell 13 S 6 bf 31 - 31 4.072702368878 2.202227141015 -2.951417382520 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 H14 Shell 14 S 6 bf 32 - 32 4.072719036699 -2.202316743249 -2.951355479960 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 C15 Shell 15 SP 6 bf 33 - 36 -4.398095271940 -0.000001319578 0.632078370545 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 C16 Shell 16 SP 6 bf 37 - 40 -0.808642417123 -1.472698974242 -1.514969289930 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 C17 Shell 17 SP 6 bf 41 - 44 -0.808642493309 1.472690848592 -1.514980304479 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -3.989213863123 -0.000007859139 2.669613845793 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.765465835143 -2.331092234617 -3.420358964723 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 47 - 47 -0.765488420828 2.331070501862 -3.420376554256 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 48 - 48 -6.406826457642 0.000004502290 0.105407772908 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 O22 Shell 22 SP 6 bf 49 - 52 -3.255691126232 2.177599695456 -0.534418391395 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 O23 Shell 23 SP 6 bf 53 - 56 -3.255702519703 -2.177597791519 -0.534432241693 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 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 387.9873192862 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) = -0.114056266835 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 1 1 C 1S 0.18636 -0.23379 0.03720 0.40552 0.16682 2 1PX -0.00680 -0.02726 -0.00484 0.00420 0.01026 3 1PY -0.04464 0.05454 0.02885 -0.13048 0.12683 4 1PZ -0.07820 0.07956 -0.02211 0.03204 -0.07901 5 2 C 1S 0.18636 -0.23379 -0.03720 0.40553 -0.16679 6 1PX -0.00680 -0.02727 0.00483 0.00420 -0.01026 7 1PY 0.04464 -0.05453 0.02885 0.13047 0.12684 8 1PZ -0.07820 0.07956 0.02211 0.03204 0.07901 9 3 C 1S 0.23211 -0.27102 -0.11100 0.00651 -0.43033 10 1PX -0.03465 -0.05171 0.04111 0.03701 -0.01618 11 1PY 0.07920 -0.07872 0.00673 0.02619 0.02832 12 1PZ -0.01073 -0.00224 0.01361 0.17181 0.01698 13 4 C 1S 0.15686 -0.28628 -0.03047 -0.07632 -0.22738 14 1PX -0.05726 0.06256 0.01678 0.01053 0.07489 15 1PY 0.02734 -0.04721 0.01895 -0.00883 0.13150 16 1PZ 0.02201 -0.03371 -0.00455 0.05678 -0.03234 17 5 C 1S 0.15686 -0.28628 0.03047 -0.07633 0.22737 18 1PX -0.05725 0.06256 -0.01678 0.01054 -0.07489 19 1PY -0.02734 0.04721 0.01895 0.00882 0.13150 20 1PZ 0.02201 -0.03371 0.00455 0.05678 0.03234 21 6 C 1S 0.23211 -0.27102 0.11100 0.00649 0.43033 22 1PX -0.03465 -0.05171 -0.04111 0.03701 0.01618 23 1PY -0.07920 0.07872 0.00673 -0.02619 0.02832 24 1PZ -0.01073 -0.00224 -0.01361 0.17181 -0.01697 25 7 H 1S 0.04956 -0.06536 0.01751 0.16352 0.08315 26 8 H 1S 0.04956 -0.06536 -0.01751 0.16352 -0.08314 27 9 H 1S 0.07151 -0.08577 -0.05453 -0.00643 -0.20687 28 10 H 1S 0.05402 -0.10951 -0.01240 -0.01300 -0.10528 29 11 H 1S 0.05402 -0.10951 0.01240 -0.01300 0.10527 30 12 H 1S 0.07151 -0.08577 0.05453 -0.00644 0.20687 31 13 H 1S 0.05818 -0.10692 0.01545 -0.06233 0.10920 32 14 H 1S 0.05818 -0.10692 -0.01546 -0.06232 -0.10921 33 15 C 1S 0.25577 0.27682 0.00000 0.30447 0.00000 34 1PX 0.12937 0.08128 0.00000 -0.02967 0.00000 35 1PY 0.00000 0.00000 0.25044 0.00000 -0.12148 36 1PZ -0.08769 -0.09078 0.00000 0.02267 0.00000 37 16 C 1S 0.33690 -0.03949 -0.18854 -0.31428 -0.17606 38 1PX -0.05510 -0.18242 0.11507 0.00594 -0.11460 39 1PY 0.06919 0.00226 0.10436 -0.03598 0.10012 40 1PZ 0.08026 -0.00001 -0.06236 0.07150 -0.02953 41 17 C 1S 0.33690 -0.03950 0.18854 -0.31429 0.17605 42 1PX -0.05509 -0.18242 -0.11507 0.00594 0.11460 43 1PY -0.06919 -0.00226 0.10436 0.03598 0.10012 44 1PZ 0.08026 -0.00001 0.06237 0.07150 0.02953 45 18 H 1S 0.09313 0.08481 0.00000 0.14898 0.00000 46 19 H 1S 0.10649 -0.02198 -0.07520 -0.16467 -0.08890 47 20 H 1S 0.10649 -0.02198 0.07520 -0.16467 0.08890 48 21 H 1S 0.06989 0.09616 0.00000 0.14397 0.00000 49 22 O 1S 0.35824 0.34672 0.60363 0.01734 -0.18710 50 1PX 0.08947 -0.01304 0.08236 -0.16320 0.08227 51 1PY -0.15966 -0.13615 -0.07759 -0.05784 0.04049 52 1PZ 0.00487 0.02165 0.00301 0.12112 -0.03355 53 23 O 1S 0.35824 0.34673 -0.60363 0.01733 0.18710 54 1PX 0.08947 -0.01304 -0.08236 -0.16320 -0.08228 55 1PY 0.15966 0.13615 -0.07759 0.05784 0.04049 56 1PZ 0.00487 0.02165 -0.00301 0.12112 0.03355 6 7 8 9 10 O O O O O Eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 1 1 C 1S -0.24286 -0.11356 0.09912 -0.15133 0.31420 2 1PX 0.03842 -0.02945 0.02629 0.01237 -0.01462 3 1PY 0.07583 0.04374 0.07198 0.18201 0.22666 4 1PZ -0.01185 -0.05698 -0.00628 -0.19074 -0.00005 5 2 C 1S -0.24286 -0.11356 -0.09912 -0.15133 -0.31419 6 1PX 0.03842 -0.02945 -0.02629 0.01237 0.01462 7 1PY -0.07583 -0.04374 0.07198 -0.18201 0.22666 8 1PZ -0.01185 -0.05698 0.00628 -0.19073 0.00005 9 3 C 1S -0.02884 0.08353 -0.05506 0.34754 -0.09685 10 1PX 0.15389 -0.07558 -0.18666 -0.00995 0.11872 11 1PY -0.01448 0.02064 0.00706 -0.12656 0.00992 12 1PZ -0.07324 -0.07158 -0.09436 0.01799 -0.23818 13 4 C 1S 0.40895 -0.14002 -0.21834 -0.11661 0.30445 14 1PX 0.06037 -0.08875 -0.02118 -0.13969 0.04020 15 1PY 0.08166 -0.03759 0.11856 -0.11914 -0.16062 16 1PZ -0.02933 -0.00887 -0.02733 0.08497 -0.06064 17 5 C 1S 0.40895 -0.14002 0.21834 -0.11661 -0.30445 18 1PX 0.06037 -0.08875 0.02118 -0.13969 -0.04020 19 1PY -0.08166 0.03759 0.11856 0.11914 -0.16062 20 1PZ -0.02933 -0.00887 0.02733 0.08497 0.06065 21 6 C 1S -0.02883 0.08353 0.05506 0.34754 0.09685 22 1PX 0.15389 -0.07558 0.18666 -0.00995 -0.11872 23 1PY 0.01447 -0.02064 0.00706 0.12656 0.00993 24 1PZ -0.07324 -0.07158 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H 1S 0.85460 27 9 H 1S 0.85897 28 10 H 1S 0.85861 29 11 H 1S 0.85861 30 12 H 1S 0.85897 31 13 H 1S 0.86785 32 14 H 1S 0.86785 33 15 C 1S 1.12130 34 1PX 0.98369 35 1PY 0.68514 36 1PZ 0.98316 37 16 C 1S 1.12688 38 1PX 0.79785 39 1PY 0.96707 40 1PZ 1.00731 41 17 C 1S 1.12688 42 1PX 0.79785 43 1PY 0.96707 44 1PZ 1.00731 45 18 H 1S 0.88392 46 19 H 1S 0.86271 47 20 H 1S 0.86271 48 21 H 1S 0.86574 49 22 O 1S 1.85963 50 1PX 1.39044 51 1PY 1.44179 52 1PZ 1.79207 53 23 O 1S 1.85963 54 1PX 1.39043 55 1PY 1.44179 56 1PZ 1.79207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159083 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159086 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122499 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773288 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899108 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899107 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883921 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862709 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862709 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865745 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483927 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483926 Mulliken charges: 1 1 C -0.159083 2 C -0.159086 3 C -0.122499 4 C -0.271159 5 C -0.271159 6 C -0.122499 7 H 0.145401 8 H 0.145401 9 H 0.141026 10 H 0.141386 11 H 0.141386 12 H 0.141026 13 H 0.132150 14 H 0.132150 15 C 0.226712 16 C 0.100892 17 C 0.100893 18 H 0.116079 19 H 0.137291 20 H 0.137291 21 H 0.134255 22 O -0.483927 23 O -0.483926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013683 2 C -0.013685 3 C 0.018527 4 C 0.002377 5 C 0.002377 6 C 0.018527 15 C 0.477046 16 C 0.238183 17 C 0.238183 22 O -0.483927 23 O -0.483926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2728 Y= 0.0000 Z= -0.0432 Tot= 2.2732 N-N= 3.879873192862D+02 E-N=-6.995768748872D+02 KE=-3.767439008852D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160866 -1.096090 2 O -1.105649 -1.060590 3 O -1.044015 -0.880838 4 O -0.965131 -0.968948 5 O -0.960599 -0.977914 6 O -0.952138 -0.970371 7 O -0.857263 -0.813600 8 O -0.802425 -0.762376 9 O -0.776101 -0.784104 10 O -0.764520 -0.803401 11 O -0.664083 -0.665870 12 O -0.639192 -0.620196 13 O -0.637547 -0.600648 14 O -0.617101 -0.571960 15 O -0.586814 -0.570276 16 O -0.558309 -0.553476 17 O -0.538780 -0.536009 18 O -0.519187 -0.512630 19 O -0.514951 -0.473705 20 O -0.509286 -0.489397 21 O -0.488228 -0.484704 22 O -0.485450 -0.504010 23 O -0.472104 -0.407360 24 O -0.469545 -0.454709 25 O -0.442201 -0.413397 26 O -0.418465 -0.423984 27 O -0.415922 -0.435090 28 O -0.380616 -0.365298 29 O -0.378898 -0.316803 30 O -0.350357 -0.319440 31 V 0.037033 -0.293500 32 V 0.061541 -0.199144 33 V 0.081771 -0.167068 34 V 0.113616 -0.178108 35 V 0.122884 -0.229320 36 V 0.126011 -0.214234 37 V 0.132962 -0.196247 38 V 0.135858 -0.212060 39 V 0.141738 -0.219163 40 V 0.148372 -0.205002 41 V 0.155023 -0.244251 42 V 0.165020 -0.119974 43 V 0.171564 -0.229256 44 V 0.190362 -0.272723 45 V 0.191049 -0.275536 46 V 0.195644 -0.269788 47 V 0.200166 -0.243904 48 V 0.203340 -0.252155 49 V 0.208833 -0.260443 50 V 0.209826 -0.273716 51 V 0.212797 -0.248365 52 V 0.224449 -0.266563 53 V 0.224962 -0.246065 54 V 0.227064 -0.257683 55 V 0.227441 -0.255290 56 V 0.230148 -0.230099 Total kinetic energy from orbitals=-3.767439008852D+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 0.000016487 -0.000008155 -0.000002831 2 6 0.000016275 0.000007893 -0.000003479 3 6 0.000014429 0.000000968 -0.000009743 4 6 -0.000000876 0.000001315 0.000022031 5 6 -0.000001027 -0.000001508 0.000022419 6 6 0.000014205 -0.000001541 -0.000009995 7 1 0.000001795 0.000000889 -0.000002741 8 1 0.000001847 -0.000000540 -0.000002242 9 1 0.000000652 -0.000000195 -0.000000591 10 1 0.000003546 -0.000000672 0.000001654 11 1 0.000003936 0.000000906 0.000001481 12 1 0.000000722 0.000000711 -0.000000570 13 1 -0.000000987 0.000000789 0.000005056 14 1 -0.000000978 -0.000000815 0.000005022 15 6 -0.000051704 -0.000000385 0.000036816 16 6 0.000032489 0.000007790 -0.000036062 17 6 0.000032624 -0.000007954 -0.000035969 18 1 0.000055956 -0.000000200 -0.000373249 19 1 -0.000004039 -0.000003579 -0.000001041 20 1 -0.000004172 0.000003629 -0.000001037 21 1 -0.000384768 -0.000000070 0.000095481 22 8 0.000126831 0.000216370 0.000144709 23 8 0.000126758 -0.000215648 0.000144881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384768 RMS 0.000083262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396423 RMS 0.000057557 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 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04912 Eigenvalues --- 0.04916 0.05036 0.05514 0.06867 0.07305 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16729 0.18436 0.20530 0.23540 0.24177 Eigenvalues --- 0.25528 0.25753 0.27097 0.27424 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33194 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33804 0.35839 0.36012 0.36214 0.36214 Eigenvalues --- 0.38974 0.39092 0.50961 RFO step: Lambda=-2.30581445D-06 EMin= 3.63877770D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00123964 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53479 -0.00001 0.00000 0.00003 0.00003 2.53483 R2 2.86169 -0.00001 0.00000 0.00000 0.00000 2.86170 R3 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R4 2.86170 -0.00001 0.00000 0.00000 0.00000 2.86170 R5 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R6 2.93760 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R7 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R8 2.93529 -0.00002 0.00000 -0.00006 -0.00006 2.93523 R9 2.92256 0.00002 0.00000 -0.00005 -0.00005 2.92251 R10 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R11 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 R12 2.93760 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R13 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R14 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 R15 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R16 2.93529 -0.00002 0.00000 -0.00006 -0.00006 2.93523 R17 2.07816 -0.00038 0.00000 -0.00112 -0.00112 2.07704 R18 2.07663 -0.00040 0.00000 -0.00117 -0.00117 2.07546 R19 2.72172 -0.00026 0.00000 -0.00080 -0.00080 2.72092 R20 2.72172 -0.00026 0.00000 -0.00079 -0.00079 2.72092 R21 2.94539 -0.00005 0.00000 0.00008 0.00008 2.94547 R22 2.09027 0.00000 0.00000 0.00000 0.00000 2.09026 R23 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72870 R24 2.09027 0.00000 0.00000 0.00000 0.00000 2.09026 R25 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72870 A1 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A2 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A3 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A4 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A5 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A6 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A7 1.87245 0.00000 0.00000 -0.00003 -0.00003 1.87242 A8 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A9 1.90148 -0.00002 0.00000 -0.00028 -0.00028 1.90120 A10 1.94968 0.00001 0.00000 0.00001 0.00001 1.94970 A11 1.85009 0.00002 0.00000 0.00034 0.00034 1.85043 A12 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A13 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A14 1.90657 0.00000 0.00000 -0.00005 -0.00005 1.90653 A15 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A16 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A17 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A18 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A19 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A20 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A21 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A22 1.90657 0.00000 0.00000 -0.00004 -0.00004 1.90653 A23 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A24 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A25 1.87246 0.00000 0.00000 -0.00003 -0.00003 1.87242 A26 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A27 1.90148 -0.00002 0.00000 -0.00028 -0.00028 1.90120 A28 1.94968 0.00001 0.00000 0.00001 0.00001 1.94969 A29 1.85009 0.00002 0.00000 0.00034 0.00034 1.85043 A30 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A31 2.02526 0.00001 0.00000 0.00008 0.00008 2.02534 A32 1.91519 -0.00002 0.00000 0.00003 0.00003 1.91522 A33 1.91519 -0.00002 0.00000 0.00003 0.00003 1.91523 A34 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A35 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A36 1.85487 0.00014 0.00000 0.00018 0.00018 1.85505 A37 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91425 A38 1.95526 0.00002 0.00000 0.00035 0.00035 1.95560 A39 1.94960 -0.00004 0.00000 -0.00076 -0.00076 1.94885 A40 1.99397 -0.00001 0.00000 0.00019 0.00019 1.99416 A41 1.83208 -0.00002 0.00000 -0.00019 -0.00019 1.83189 A42 1.81315 0.00004 0.00000 0.00035 0.00035 1.81350 A43 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91425 A44 1.95526 0.00002 0.00000 0.00035 0.00035 1.95561 A45 1.94960 -0.00004 0.00000 -0.00076 -0.00076 1.94885 A46 1.99397 -0.00001 0.00000 0.00018 0.00019 1.99416 A47 1.83208 -0.00002 0.00000 -0.00019 -0.00019 1.83189 A48 1.81315 0.00004 0.00000 0.00035 0.00035 1.81350 A49 1.90046 -0.00006 0.00000 -0.00034 -0.00034 1.90012 A50 1.90046 -0.00006 0.00000 -0.00034 -0.00034 1.90012 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14145 0.00000 0.00000 0.00005 0.00005 -3.14140 D3 3.14145 0.00000 0.00000 -0.00005 -0.00005 3.14140 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00626 -0.00001 0.00000 0.00000 0.00000 -1.00626 D6 3.12908 -0.00001 0.00000 0.00001 0.00001 3.12909 D7 0.98926 0.00000 0.00000 0.00023 0.00024 0.98950 D8 2.13547 0.00000 0.00000 0.00004 0.00004 2.13551 D9 -0.01238 -0.00001 0.00000 0.00005 0.00005 -0.01233 D10 -2.15220 0.00001 0.00000 0.00028 0.00028 -2.15192 D11 1.00625 0.00001 0.00000 0.00001 0.00001 1.00626 D12 -3.12908 0.00001 0.00000 -0.00001 -0.00001 -3.12909 D13 -0.98926 0.00000 0.00000 -0.00023 -0.00023 -0.98949 D14 -2.13547 0.00000 0.00000 -0.00004 -0.00004 -2.13551 D15 0.01238 0.00001 0.00000 -0.00005 -0.00005 0.01233 D16 2.15220 -0.00001 0.00000 -0.00028 -0.00028 2.15192 D17 -0.95546 0.00000 0.00000 -0.00001 -0.00001 -0.95547 D18 1.15815 0.00000 0.00000 -0.00005 -0.00005 1.15809 D19 -3.09387 0.00000 0.00000 -0.00007 -0.00007 -3.09393 D20 -3.10880 0.00000 0.00000 0.00001 0.00001 -3.10878 D21 -0.99519 0.00000 0.00000 -0.00003 -0.00003 -0.99522 D22 1.03598 0.00000 0.00000 -0.00004 -0.00004 1.03594 D23 1.07427 -0.00002 0.00000 -0.00019 -0.00019 1.07408 D24 -3.09531 -0.00002 0.00000 -0.00023 -0.00023 -3.09554 D25 -1.06414 -0.00001 0.00000 -0.00024 -0.00024 -1.06438 D26 0.93829 0.00001 0.00000 0.00022 0.00022 0.93850 D27 -3.11150 0.00001 0.00000 0.00072 0.00072 -3.11078 D28 -1.08546 0.00005 0.00000 0.00090 0.00090 -1.08456 D29 -1.07173 0.00001 0.00000 0.00021 0.00021 -1.07152 D30 1.16167 0.00002 0.00000 0.00072 0.00072 1.16239 D31 -3.09548 0.00005 0.00000 0.00090 0.00090 -3.09458 D32 3.09683 -0.00001 0.00000 0.00000 0.00000 3.09683 D33 -0.95296 0.00000 0.00000 0.00051 0.00051 -0.95245 D34 1.07308 0.00003 0.00000 0.00068 0.00068 1.07376 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 2.10278 0.00000 0.00000 -0.00006 -0.00006 2.10272 D37 -2.13347 0.00000 0.00000 -0.00006 -0.00006 -2.13353 D38 -2.10276 0.00000 0.00000 0.00005 0.00005 -2.10271 D39 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D40 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 D41 2.13349 0.00000 0.00000 0.00005 0.00005 2.13354 D42 -2.04692 0.00000 0.00000 -0.00001 -0.00001 -2.04693 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 0.95544 0.00000 0.00000 0.00002 0.00002 0.95547 D45 3.10878 0.00000 0.00000 -0.00001 -0.00001 3.10878 D46 -1.07428 0.00002 0.00000 0.00020 0.00020 -1.07408 D47 -1.15816 0.00000 0.00000 0.00006 0.00006 -1.15810 D48 0.99518 0.00000 0.00000 0.00003 0.00003 0.99521 D49 3.09530 0.00002 0.00000 0.00024 0.00024 3.09554 D50 3.09385 0.00000 0.00000 0.00007 0.00007 3.09393 D51 -1.03599 0.00000 0.00000 0.00005 0.00005 -1.03595 D52 1.06413 0.00002 0.00000 0.00025 0.00025 1.06438 D53 -0.93830 -0.00001 0.00000 -0.00021 -0.00021 -0.93851 D54 3.11148 -0.00001 0.00000 -0.00071 -0.00071 3.11077 D55 1.08545 -0.00005 0.00000 -0.00089 -0.00089 1.08456 D56 1.07172 -0.00001 0.00000 -0.00020 -0.00020 1.07152 D57 -1.16168 -0.00002 0.00000 -0.00071 -0.00071 -1.16239 D58 3.09547 -0.00005 0.00000 -0.00089 -0.00089 3.09458 D59 -3.09684 0.00001 0.00000 0.00001 0.00001 -3.09683 D60 0.95294 0.00000 0.00000 -0.00050 -0.00050 0.95244 D61 -1.07310 -0.00003 0.00000 -0.00067 -0.00067 -1.07377 D62 1.64562 0.00000 0.00000 -0.00164 -0.00164 1.64398 D63 -2.42308 -0.00003 0.00000 -0.00163 -0.00163 -2.42471 D64 -0.42400 -0.00004 0.00000 -0.00180 -0.00180 -0.42580 D65 -1.64561 0.00000 0.00000 0.00164 0.00164 -1.64397 D66 2.42309 0.00003 0.00000 0.00162 0.00162 2.42472 D67 0.42401 0.00004 0.00000 0.00179 0.00179 0.42580 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.21173 0.00002 0.00000 0.00060 0.00060 2.21233 D70 -2.09690 0.00005 0.00000 0.00100 0.00100 -2.09590 D71 -2.21170 -0.00002 0.00000 -0.00062 -0.00062 -2.21232 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 1.97457 0.00003 0.00000 0.00039 0.00039 1.97496 D74 2.09692 -0.00005 0.00000 -0.00101 -0.00101 2.09591 D75 -1.97455 -0.00003 0.00000 -0.00040 -0.00040 -1.97495 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 1.81493 -0.00002 0.00000 -0.00152 -0.00152 1.81341 D78 -0.25835 0.00000 0.00000 -0.00100 -0.00100 -0.25935 D79 -2.35735 0.00000 0.00000 -0.00128 -0.00128 -2.35864 D80 -1.81495 0.00002 0.00000 0.00153 0.00153 -1.81342 D81 0.25833 0.00000 0.00000 0.00101 0.00101 0.25934 D82 2.35733 0.00000 0.00000 0.00129 0.00129 2.35863 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008318 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-1.152782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101185 1.564096 -0.000670 2 6 0 -1.101438 2.905468 -0.001225 3 6 0 -1.218673 3.536567 -1.372798 4 6 0 -2.531921 3.006941 -2.014107 5 6 0 -2.531628 1.460416 -2.013469 6 6 0 -1.218182 0.931817 -1.371720 7 1 0 -1.026995 0.925573 0.864931 8 1 0 -1.027488 3.544736 0.863846 9 1 0 -1.202113 4.642652 -1.327513 10 1 0 -3.396057 3.389608 -1.442582 11 1 0 -3.395622 1.077894 -1.441632 12 1 0 -1.201207 -0.174224 -1.325518 13 1 0 -2.643014 1.067838 -3.037928 14 1 0 -2.643460 3.398632 -3.038889 15 6 0 1.829745 2.234874 -1.121752 16 6 0 -0.062720 3.013375 -2.268703 17 6 0 -0.062425 1.454702 -2.268056 18 1 0 1.606253 2.235281 -0.045593 19 1 0 -0.080923 3.467378 -3.277193 20 1 0 -0.080451 0.999855 -3.276168 21 1 0 2.893946 2.234961 -1.393236 22 8 0 1.229928 1.082425 -1.742435 23 8 0 1.229494 3.386577 -1.743399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405657 1.514346 0.000000 4 C 2.860549 2.471492 1.554478 0.000000 5 C 2.471493 2.860550 2.538643 1.546525 0.000000 6 C 1.514346 2.405657 2.604750 2.538644 1.554477 7 H 1.078184 2.162349 3.444048 3.858207 3.291681 8 H 2.162349 1.078183 2.244816 3.291680 3.858208 9 H 3.353834 2.187917 1.107135 2.217059 3.516357 10 H 3.267728 2.752667 2.183454 1.104449 2.189733 11 H 2.752673 3.267734 3.284649 2.189733 1.104449 12 H 2.187917 3.353835 3.711133 3.516357 2.217058 13 H 3.442158 3.869743 3.300913 2.195603 1.102743 14 H 3.869744 3.442158 2.196566 1.102743 2.195603 15 C 3.208913 3.208912 3.324196 4.518464 4.518464 16 C 2.884925 2.496405 1.553255 2.482300 2.927854 17 C 2.496403 2.884925 2.544122 2.927857 2.482300 18 H 2.789754 2.789751 3.381571 4.647041 4.647043 19 H 3.924159 3.476947 2.219455 2.795492 3.410403 20 H 3.476947 3.924160 3.369462 3.410410 2.795495 21 H 4.283733 4.283733 4.313726 5.515566 5.515565 22 O 2.949549 3.433739 3.486415 4.234273 3.790203 23 O 3.433745 2.949556 2.480597 3.790204 4.234273 6 7 8 9 10 6 C 0.000000 7 H 2.244816 0.000000 8 H 3.444047 2.619163 0.000000 9 H 3.711133 4.319045 2.457227 0.000000 10 H 3.284646 4.124141 3.309651 2.529180 0.000000 11 H 2.183454 3.309657 4.124148 4.187123 2.311714 12 H 1.107135 2.457228 4.319045 4.816876 4.187119 13 H 2.196565 4.226591 4.895793 4.216753 2.915960 14 H 3.300917 4.895794 4.226589 2.560054 1.764846 15 C 3.324200 3.717815 3.717812 3.877099 5.361469 16 C 2.544122 3.886953 3.320540 2.199682 3.454731 17 C 1.553255 3.320539 3.886952 3.513764 3.941874 18 H 3.381577 3.078698 3.078692 3.914802 5.320447 19 H 3.369459 4.951062 4.248550 2.537635 3.789718 20 H 2.219456 4.248549 4.951063 4.280813 4.479532 21 H 4.313728 4.710371 4.710369 4.751736 6.395294 22 O 2.480595 3.452051 4.236933 4.331535 5.178102 23 O 3.486418 4.236941 3.452059 2.768284 4.635323 11 12 13 14 15 11 H 0.000000 12 H 2.529177 0.000000 13 H 1.764846 2.560054 0.000000 14 H 2.915957 4.216757 2.330795 0.000000 15 C 5.361473 3.877106 5.003927 5.003930 0.000000 16 C 3.941874 3.513764 3.321858 2.720630 2.345844 17 C 3.454731 2.199682 2.720627 3.321866 2.345845 18 H 5.320453 3.914812 5.326656 5.326657 1.099122 19 H 4.479525 4.280810 3.518430 2.574512 3.132993 20 H 3.789719 2.537635 2.574511 3.518445 3.132991 21 H 6.395296 4.751741 5.892802 5.892807 1.098284 22 O 4.635322 2.768285 4.083894 4.695609 1.439850 23 O 5.178106 4.331540 4.695602 4.083897 1.439849 16 17 18 19 20 16 C 0.000000 17 C 1.558673 0.000000 18 H 2.886714 2.886716 0.000000 19 H 1.106121 2.251570 3.848099 0.000000 20 H 2.251569 1.106120 3.848099 2.467523 0.000000 21 H 3.180290 3.180290 1.863946 3.730683 3.730678 22 O 2.382533 1.443967 2.085658 3.124390 2.018972 23 O 1.443967 2.382532 2.085659 2.018972 3.124385 21 22 23 21 H 0.000000 22 O 2.054078 0.000000 23 O 2.054077 2.304152 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600310 0.670691 1.469703 2 6 0 0.600309 -0.670682 1.469707 3 6 0 0.723913 -1.302375 0.098966 4 6 0 2.040283 -0.773265 -0.536340 5 6 0 2.040283 0.773259 -0.536348 6 6 0 0.723916 1.302375 0.098959 7 1 0 0.522147 1.309589 2.334677 8 1 0 0.522145 -1.309574 2.334684 9 1 0 0.706928 -2.408437 0.144634 10 1 0 2.901632 -1.155857 0.039428 11 1 0 2.901634 1.155857 0.039413 12 1 0 0.706934 2.408438 0.144620 13 1 0 2.156591 1.165390 -1.560431 14 1 0 2.156596 -1.165405 -1.560420 15 6 0 -2.325410 0.000000 0.335041 16 6 0 -0.427686 -0.779338 -0.802617 17 6 0 -0.427687 0.779335 -0.802619 18 1 0 -2.107013 -0.000001 1.412246 19 1 0 -0.404797 -1.233765 -1.810820 20 1 0 -0.404803 1.233759 -1.810825 21 1 0 -3.388314 0.000001 0.058523 22 8 0 -1.722441 1.152076 -0.283276 23 8 0 -1.722443 -1.152076 -0.283279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270264 1.1691507 1.0616818 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0298148284 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\gcw114\Desktop\2017comlab\E2_endo_opt_pm6_02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000187 -0.000001 Ang= -0.02 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) = -0.114057260073 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 0.9970 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 -0.000020521 0.000006207 0.000025315 2 6 -0.000020200 -0.000006256 0.000024989 3 6 -0.000031618 0.000005250 -0.000013455 4 6 0.000003109 0.000011560 0.000010516 5 6 0.000003027 -0.000011526 0.000010500 6 6 -0.000031512 -0.000005449 -0.000013568 7 1 -0.000001003 0.000000654 -0.000000059 8 1 -0.000001027 -0.000000574 0.000000089 9 1 -0.000001784 0.000002506 -0.000003076 10 1 -0.000003416 0.000001833 0.000001133 11 1 -0.000003349 -0.000001773 0.000001142 12 1 -0.000001701 -0.000002407 -0.000003059 13 1 0.000002499 0.000000412 0.000000896 14 1 0.000002566 -0.000000418 0.000000924 15 6 0.000122033 -0.000000141 0.000093379 16 6 -0.000056273 0.000036915 -0.000061143 17 6 -0.000056163 -0.000037080 -0.000060938 18 1 0.000033336 0.000000066 -0.000032251 19 1 0.000000118 -0.000013122 0.000023928 20 1 0.000000046 0.000013116 0.000023958 21 1 -0.000028865 0.000000013 0.000038322 22 8 0.000045384 -0.000050008 -0.000033854 23 8 0.000045314 0.000050221 -0.000033687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122033 RMS 0.000030136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105523 RMS 0.000020255 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.93D-07 DEPred=-1.15D-06 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 6.64D-03 DXNew= 5.0454D-01 1.9913D-02 Trust test= 8.62D-01 RLast= 6.64D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00364 0.00621 0.01208 0.01299 0.01623 Eigenvalues --- 0.01902 0.01919 0.02758 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04537 0.04905 0.04909 Eigenvalues --- 0.04916 0.05057 0.05626 0.06869 0.07316 Eigenvalues --- 0.07634 0.07796 0.07843 0.07857 0.08444 Eigenvalues --- 0.08526 0.08799 0.09469 0.10125 0.10227 Eigenvalues --- 0.11379 0.11858 0.12277 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.21402 0.23584 0.24175 Eigenvalues --- 0.25529 0.25732 0.26979 0.27401 0.28075 Eigenvalues --- 0.29292 0.30728 0.32905 0.32906 0.33014 Eigenvalues --- 0.33133 0.33194 0.33201 0.33380 0.33380 Eigenvalues --- 0.33758 0.35834 0.36214 0.36214 0.36366 Eigenvalues --- 0.38970 0.45377 0.50999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.10742607D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87740 0.12260 Iteration 1 RMS(Cart)= 0.00022255 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 2.53483 0.00000 0.00000 0.00001 0.00000 2.53483 R2 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R3 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R4 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R5 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R6 2.93754 -0.00001 0.00001 -0.00003 -0.00003 2.93751 R7 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R8 2.93523 0.00005 0.00001 0.00015 0.00016 2.93538 R9 2.92251 0.00001 0.00001 0.00004 0.00004 2.92255 R10 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R11 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R12 2.93754 -0.00001 0.00001 -0.00003 -0.00003 2.93751 R13 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R14 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93523 0.00005 0.00001 0.00015 0.00016 2.93538 R17 2.07704 -0.00004 0.00014 -0.00032 -0.00018 2.07686 R18 2.07546 -0.00004 0.00014 -0.00033 -0.00018 2.07527 R19 2.72092 0.00008 0.00010 0.00004 0.00014 2.72106 R20 2.72092 0.00008 0.00010 0.00004 0.00014 2.72106 R21 2.94547 0.00003 -0.00001 0.00008 0.00008 2.94554 R22 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R23 2.72870 0.00011 0.00001 0.00021 0.00022 2.72893 R24 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R25 2.72870 0.00011 0.00001 0.00021 0.00022 2.72893 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A3 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A4 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A5 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A6 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A7 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87231 A8 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A9 1.90120 0.00002 0.00003 0.00011 0.00014 1.90134 A10 1.94970 0.00000 0.00000 -0.00003 -0.00003 1.94966 A11 1.85043 0.00000 -0.00004 0.00005 0.00001 1.85044 A12 1.92728 -0.00001 0.00000 -0.00002 -0.00001 1.92726 A13 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A14 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A15 1.92604 0.00000 0.00000 -0.00002 -0.00002 1.92602 A16 1.92454 0.00000 0.00000 0.00001 0.00002 1.92456 A17 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A18 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A19 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A20 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A21 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A22 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A23 1.92604 0.00000 0.00000 -0.00002 -0.00002 1.92602 A24 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A25 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87231 A26 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A27 1.90120 0.00002 0.00003 0.00011 0.00014 1.90134 A28 1.94969 0.00000 0.00000 -0.00003 -0.00003 1.94966 A29 1.85043 0.00000 -0.00004 0.00005 0.00001 1.85044 A30 1.92728 -0.00001 0.00000 -0.00002 -0.00002 1.92726 A31 2.02534 -0.00003 -0.00001 -0.00019 -0.00020 2.02514 A32 1.91522 0.00002 0.00000 0.00007 0.00007 1.91529 A33 1.91523 0.00002 0.00000 0.00007 0.00007 1.91530 A34 1.87252 0.00002 0.00002 0.00009 0.00011 1.87262 A35 1.87252 0.00002 0.00002 0.00009 0.00011 1.87262 A36 1.85505 -0.00006 -0.00002 -0.00013 -0.00015 1.85490 A37 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A38 1.95560 -0.00001 -0.00004 -0.00001 -0.00005 1.95556 A39 1.94885 0.00003 0.00009 0.00014 0.00023 1.94908 A40 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A41 1.83189 -0.00001 0.00002 -0.00006 -0.00004 1.83185 A42 1.81350 -0.00001 -0.00004 0.00000 -0.00004 1.81346 A43 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A44 1.95561 -0.00001 -0.00004 -0.00001 -0.00005 1.95556 A45 1.94885 0.00003 0.00009 0.00014 0.00023 1.94908 A46 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A47 1.83189 -0.00001 0.00002 -0.00006 -0.00004 1.83185 A48 1.81350 -0.00001 -0.00004 0.00000 -0.00004 1.81346 A49 1.90012 0.00004 0.00004 0.00006 0.00010 1.90023 A50 1.90012 0.00004 0.00004 0.00006 0.00010 1.90023 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14140 0.00000 -0.00001 -0.00001 -0.00001 -3.14141 D3 3.14140 0.00000 0.00001 0.00001 0.00001 3.14141 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00626 -0.00001 0.00000 -0.00009 -0.00009 -1.00635 D6 3.12909 0.00000 0.00000 0.00002 0.00002 3.12911 D7 0.98950 0.00000 -0.00003 -0.00004 -0.00007 0.98942 D8 2.13551 -0.00001 0.00000 -0.00010 -0.00010 2.13541 D9 -0.01233 0.00000 -0.00001 0.00002 0.00001 -0.01231 D10 -2.15192 0.00000 -0.00003 -0.00005 -0.00008 -2.15200 D11 1.00626 0.00001 0.00000 0.00009 0.00009 1.00635 D12 -3.12909 0.00000 0.00000 -0.00002 -0.00002 -3.12911 D13 -0.98949 0.00000 0.00003 0.00004 0.00007 -0.98942 D14 -2.13551 0.00001 0.00000 0.00010 0.00010 -2.13541 D15 0.01233 0.00000 0.00001 -0.00002 -0.00001 0.01232 D16 2.15192 0.00000 0.00003 0.00005 0.00008 2.15200 D17 -0.95547 -0.00001 0.00000 -0.00009 -0.00008 -0.95556 D18 1.15809 -0.00001 0.00001 -0.00006 -0.00006 1.15804 D19 -3.09393 -0.00001 0.00001 -0.00006 -0.00006 -3.09399 D20 -3.10878 0.00000 0.00000 0.00000 0.00000 -3.10879 D21 -0.99522 0.00000 0.00000 0.00002 0.00002 -0.99519 D22 1.03594 0.00000 0.00000 0.00002 0.00002 1.03597 D23 1.07408 0.00001 0.00002 0.00000 0.00003 1.07410 D24 -3.09554 0.00001 0.00003 0.00003 0.00006 -3.09549 D25 -1.06438 0.00001 0.00003 0.00003 0.00006 -1.06433 D26 0.93850 -0.00001 -0.00003 -0.00004 -0.00007 0.93843 D27 -3.11078 -0.00001 -0.00009 -0.00012 -0.00021 -3.11099 D28 -1.08456 -0.00001 -0.00011 -0.00003 -0.00014 -1.08470 D29 -1.07152 0.00000 -0.00003 0.00002 -0.00001 -1.07153 D30 1.16239 0.00000 -0.00009 -0.00006 -0.00015 1.16224 D31 -3.09458 0.00000 -0.00011 0.00003 -0.00008 -3.09466 D32 3.09683 0.00000 0.00000 0.00004 0.00004 3.09687 D33 -0.95245 0.00000 -0.00006 -0.00004 -0.00011 -0.95256 D34 1.07376 0.00000 -0.00008 0.00005 -0.00004 1.07373 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10272 0.00000 0.00001 0.00002 0.00002 2.10274 D37 -2.13353 0.00000 0.00001 0.00003 0.00003 -2.13350 D38 -2.10271 0.00000 -0.00001 -0.00002 -0.00003 -2.10274 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04694 0.00000 0.00000 0.00001 0.00001 2.04695 D41 2.13354 0.00000 -0.00001 -0.00003 -0.00004 2.13350 D42 -2.04693 0.00000 0.00000 -0.00001 -0.00001 -2.04695 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95547 0.00001 0.00000 0.00009 0.00009 0.95555 D45 3.10878 0.00000 0.00000 0.00000 0.00001 3.10879 D46 -1.07408 -0.00001 -0.00002 0.00000 -0.00003 -1.07411 D47 -1.15810 0.00001 -0.00001 0.00007 0.00006 -1.15804 D48 0.99521 0.00000 0.00000 -0.00002 -0.00002 0.99519 D49 3.09554 -0.00001 -0.00003 -0.00002 -0.00005 3.09548 D50 3.09393 0.00001 -0.00001 0.00007 0.00006 3.09399 D51 -1.03595 0.00000 -0.00001 -0.00002 -0.00002 -1.03597 D52 1.06438 -0.00001 -0.00003 -0.00002 -0.00005 1.06432 D53 -0.93851 0.00001 0.00003 0.00005 0.00007 -0.93843 D54 3.11077 0.00001 0.00009 0.00013 0.00022 3.11099 D55 1.08456 0.00001 0.00011 0.00004 0.00014 1.08470 D56 1.07152 0.00000 0.00002 -0.00002 0.00001 1.07152 D57 -1.16239 0.00000 0.00009 0.00006 0.00015 -1.16224 D58 3.09458 0.00000 0.00011 -0.00003 0.00008 3.09466 D59 -3.09683 0.00000 0.00000 -0.00003 -0.00003 -3.09687 D60 0.95244 0.00000 0.00006 0.00005 0.00011 0.95255 D61 -1.07377 0.00000 0.00008 -0.00004 0.00004 -1.07373 D62 1.64398 0.00000 0.00020 -0.00020 0.00000 1.64398 D63 -2.42471 0.00000 0.00020 -0.00034 -0.00014 -2.42485 D64 -0.42580 0.00001 0.00022 -0.00026 -0.00004 -0.42584 D65 -1.64397 0.00000 -0.00020 0.00020 0.00000 -1.64397 D66 2.42472 0.00000 -0.00020 0.00034 0.00014 2.42485 D67 0.42580 -0.00001 -0.00022 0.00026 0.00004 0.42584 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21233 -0.00001 -0.00007 -0.00007 -0.00014 2.21219 D70 -2.09590 -0.00003 -0.00012 -0.00012 -0.00024 -2.09614 D71 -2.21232 0.00001 0.00008 0.00006 0.00014 -2.21218 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97496 -0.00002 -0.00005 -0.00006 -0.00010 1.97486 D74 2.09591 0.00003 0.00012 0.00011 0.00024 2.09615 D75 -1.97495 0.00002 0.00005 0.00005 0.00010 -1.97485 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.81341 0.00000 0.00019 -0.00016 0.00002 1.81344 D78 -0.25935 0.00000 0.00012 -0.00017 -0.00004 -0.25939 D79 -2.35864 0.00000 0.00016 -0.00009 0.00006 -2.35857 D80 -1.81342 0.00000 -0.00019 0.00017 -0.00002 -1.81344 D81 0.25934 0.00000 -0.00012 0.00017 0.00005 0.25939 D82 2.35863 0.00000 -0.00016 0.00010 -0.00006 2.35857 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001443 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.030357D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5143 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5533 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.5465 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1044 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1027 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5545 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1044 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1027 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5533 -DE/DX = 0.0001 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0983 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4398 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4398 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5587 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1061 -DE/DX = 0.0 ! ! R23 R(16,23) 1.444 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.1061 -DE/DX = 0.0 ! ! R25 R(17,22) 1.444 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.6539 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.3393 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.0067 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6539 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.3393 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0067 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2819 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.2189 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.9306 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.7093 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0217 -DE/DX = 0.0 ! ! A12 A(9,3,16) 110.4248 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.236 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.3541 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.268 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.8302 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.1817 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.2681 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8302 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2361 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.354 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.1817 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.282 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.2189 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.9305 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.7092 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0217 -DE/DX = 0.0 ! ! A30 A(12,6,17) 110.4249 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.0434 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.7343 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.7344 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.2873 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.2872 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.2863 -DE/DX = -0.0001 ! ! A37 A(3,16,17) 109.6782 -DE/DX = 0.0 ! ! A38 A(3,16,19) 112.0479 -DE/DX = 0.0 ! ! A39 A(3,16,23) 111.6608 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.2569 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9594 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9059 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.6782 -DE/DX = 0.0 ! ! A44 A(6,17,20) 112.048 -DE/DX = 0.0 ! ! A45 A(6,17,22) 111.6606 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.2568 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9595 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9059 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.869 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9891 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9891 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.6545 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2837 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 56.6939 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.3555 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.7062 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -123.2961 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.6546 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.2836 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -56.6938 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.3555 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.7063 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 123.2961 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7446 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.3539 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -177.2692 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.1202 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.0217 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 59.3551 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.54 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -177.3615 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -60.9846 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 53.7722 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -178.2344 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.1408 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -61.3935 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 66.5999 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -177.3066 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 177.4353 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -54.5713 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 61.5222 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.4768 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -122.2423 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.4763 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0003 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 117.2811 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 122.2428 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -117.2806 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0003 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7443 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.12 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.5403 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.3543 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.0214 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 177.3611 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 177.2689 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -59.3554 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 60.9843 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -53.7725 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 178.2341 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 62.1405 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 61.3933 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -66.6001 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 177.3063 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -177.4355 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 54.5711 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -61.5225 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 94.193 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -138.9258 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -24.3965 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -94.1927 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 138.926 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 24.3967 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0002 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 126.757 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -120.0863 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -126.7565 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0003 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.157 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 120.0868 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.1564 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0003 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 103.9009 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -14.8596 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -135.1399 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -103.9014 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 14.859 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 135.1394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101185 1.564096 -0.000670 2 6 0 -1.101438 2.905468 -0.001225 3 6 0 -1.218673 3.536567 -1.372798 4 6 0 -2.531921 3.006941 -2.014107 5 6 0 -2.531628 1.460416 -2.013469 6 6 0 -1.218182 0.931817 -1.371720 7 1 0 -1.026995 0.925573 0.864931 8 1 0 -1.027488 3.544736 0.863846 9 1 0 -1.202113 4.642652 -1.327513 10 1 0 -3.396057 3.389608 -1.442582 11 1 0 -3.395622 1.077894 -1.441632 12 1 0 -1.201207 -0.174224 -1.325518 13 1 0 -2.643014 1.067838 -3.037928 14 1 0 -2.643460 3.398632 -3.038889 15 6 0 1.829745 2.234874 -1.121752 16 6 0 -0.062720 3.013375 -2.268703 17 6 0 -0.062425 1.454702 -2.268056 18 1 0 1.606253 2.235281 -0.045593 19 1 0 -0.080923 3.467378 -3.277193 20 1 0 -0.080451 0.999855 -3.276168 21 1 0 2.893946 2.234961 -1.393236 22 8 0 1.229928 1.082425 -1.742435 23 8 0 1.229494 3.386577 -1.743399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405657 1.514346 0.000000 4 C 2.860549 2.471492 1.554478 0.000000 5 C 2.471493 2.860550 2.538643 1.546525 0.000000 6 C 1.514346 2.405657 2.604750 2.538644 1.554477 7 H 1.078184 2.162349 3.444048 3.858207 3.291681 8 H 2.162349 1.078183 2.244816 3.291680 3.858208 9 H 3.353834 2.187917 1.107135 2.217059 3.516357 10 H 3.267728 2.752667 2.183454 1.104449 2.189733 11 H 2.752673 3.267734 3.284649 2.189733 1.104449 12 H 2.187917 3.353835 3.711133 3.516357 2.217058 13 H 3.442158 3.869743 3.300913 2.195603 1.102743 14 H 3.869744 3.442158 2.196566 1.102743 2.195603 15 C 3.208913 3.208912 3.324196 4.518464 4.518464 16 C 2.884925 2.496405 1.553255 2.482300 2.927854 17 C 2.496403 2.884925 2.544122 2.927857 2.482300 18 H 2.789754 2.789751 3.381571 4.647041 4.647043 19 H 3.924159 3.476947 2.219455 2.795492 3.410403 20 H 3.476947 3.924160 3.369462 3.410410 2.795495 21 H 4.283733 4.283733 4.313726 5.515566 5.515565 22 O 2.949549 3.433739 3.486415 4.234273 3.790203 23 O 3.433745 2.949556 2.480597 3.790204 4.234273 6 7 8 9 10 6 C 0.000000 7 H 2.244816 0.000000 8 H 3.444047 2.619163 0.000000 9 H 3.711133 4.319045 2.457227 0.000000 10 H 3.284646 4.124141 3.309651 2.529180 0.000000 11 H 2.183454 3.309657 4.124148 4.187123 2.311714 12 H 1.107135 2.457228 4.319045 4.816876 4.187119 13 H 2.196565 4.226591 4.895793 4.216753 2.915960 14 H 3.300917 4.895794 4.226589 2.560054 1.764846 15 C 3.324200 3.717815 3.717812 3.877099 5.361469 16 C 2.544122 3.886953 3.320540 2.199682 3.454731 17 C 1.553255 3.320539 3.886952 3.513764 3.941874 18 H 3.381577 3.078698 3.078692 3.914802 5.320447 19 H 3.369459 4.951062 4.248550 2.537635 3.789718 20 H 2.219456 4.248549 4.951063 4.280813 4.479532 21 H 4.313728 4.710371 4.710369 4.751736 6.395294 22 O 2.480595 3.452051 4.236933 4.331535 5.178102 23 O 3.486418 4.236941 3.452059 2.768284 4.635323 11 12 13 14 15 11 H 0.000000 12 H 2.529177 0.000000 13 H 1.764846 2.560054 0.000000 14 H 2.915957 4.216757 2.330795 0.000000 15 C 5.361473 3.877106 5.003927 5.003930 0.000000 16 C 3.941874 3.513764 3.321858 2.720630 2.345844 17 C 3.454731 2.199682 2.720627 3.321866 2.345845 18 H 5.320453 3.914812 5.326656 5.326657 1.099122 19 H 4.479525 4.280810 3.518430 2.574512 3.132993 20 H 3.789719 2.537635 2.574511 3.518445 3.132991 21 H 6.395296 4.751741 5.892802 5.892807 1.098284 22 O 4.635322 2.768285 4.083894 4.695609 1.439850 23 O 5.178106 4.331540 4.695602 4.083897 1.439849 16 17 18 19 20 16 C 0.000000 17 C 1.558673 0.000000 18 H 2.886714 2.886716 0.000000 19 H 1.106121 2.251570 3.848099 0.000000 20 H 2.251569 1.106120 3.848099 2.467523 0.000000 21 H 3.180290 3.180290 1.863946 3.730683 3.730678 22 O 2.382533 1.443967 2.085658 3.124390 2.018972 23 O 1.443967 2.382532 2.085659 2.018972 3.124385 21 22 23 21 H 0.000000 22 O 2.054078 0.000000 23 O 2.054077 2.304152 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600310 0.670691 1.469703 2 6 0 0.600309 -0.670682 1.469707 3 6 0 0.723913 -1.302375 0.098966 4 6 0 2.040283 -0.773265 -0.536340 5 6 0 2.040283 0.773259 -0.536348 6 6 0 0.723916 1.302375 0.098959 7 1 0 0.522147 1.309589 2.334677 8 1 0 0.522145 -1.309574 2.334684 9 1 0 0.706928 -2.408437 0.144634 10 1 0 2.901632 -1.155857 0.039428 11 1 0 2.901634 1.155857 0.039413 12 1 0 0.706934 2.408438 0.144620 13 1 0 2.156591 1.165390 -1.560431 14 1 0 2.156596 -1.165405 -1.560420 15 6 0 -2.325410 0.000000 0.335041 16 6 0 -0.427686 -0.779338 -0.802617 17 6 0 -0.427687 0.779335 -0.802619 18 1 0 -2.107013 -0.000001 1.412246 19 1 0 -0.404797 -1.233765 -1.810820 20 1 0 -0.404803 1.233759 -1.810825 21 1 0 -3.388314 0.000001 0.058523 22 8 0 -1.722441 1.152076 -0.283276 23 8 0 -1.722443 -1.152076 -0.283279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270264 1.1691507 1.0616818 ********************************************************************** 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 -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95221 -0.85736 -0.80250 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63775 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38068 -0.37894 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20332 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 1 1 C 1S 0.18590 -0.23419 0.03720 0.40400 -0.16683 2 1PX -0.00685 -0.02736 -0.00483 0.00431 -0.01034 3 1PY -0.04454 0.05462 0.02885 -0.13001 -0.12684 4 1PZ -0.07802 0.07974 -0.02212 0.03198 0.07901 5 2 C 1S 0.18590 -0.23419 -0.03720 0.40401 0.16682 6 1PX -0.00685 -0.02736 0.00483 0.00431 0.01034 7 1PY 0.04454 -0.05462 0.02885 0.13001 -0.12684 8 1PZ -0.07802 0.07974 0.02212 0.03198 -0.07901 9 3 C 1S 0.23142 -0.27163 -0.11094 0.00635 0.43034 10 1PX -0.03480 -0.05160 0.04113 0.03768 0.01615 11 1PY 0.07901 -0.07891 0.00671 0.02611 -0.02832 12 1PZ -0.01067 -0.00224 0.01361 0.17131 -0.01694 13 4 C 1S 0.15609 -0.28667 -0.03041 -0.07408 0.22734 14 1PX -0.05709 0.06275 0.01677 0.01074 -0.07492 15 1PY 0.02722 -0.04728 0.01892 -0.00839 -0.13149 16 1PZ 0.02189 -0.03370 -0.00453 0.05658 0.03227 17 5 C 1S 0.15609 -0.28667 0.03041 -0.07409 -0.22734 18 1PX -0.05709 0.06275 -0.01677 0.01074 0.07492 19 1PY -0.02722 0.04728 0.01892 0.00839 -0.13149 20 1PZ 0.02189 -0.03370 0.00453 0.05658 -0.03227 21 6 C 1S 0.23142 -0.27163 0.11094 0.00634 -0.43034 22 1PX -0.03480 -0.05160 -0.04113 0.03768 -0.01615 23 1PY -0.07901 0.07891 0.00671 -0.02611 -0.02832 24 1PZ -0.01067 -0.00224 -0.01361 0.17131 0.01693 25 7 H 1S 0.04945 -0.06545 0.01751 0.16292 -0.08316 26 8 H 1S 0.04945 -0.06545 -0.01751 0.16293 0.08315 27 9 H 1S 0.07128 -0.08596 -0.05449 -0.00648 0.20688 28 10 H 1S 0.05374 -0.10965 -0.01238 -0.01201 0.10526 29 11 H 1S 0.05374 -0.10965 0.01238 -0.01201 -0.10526 30 12 H 1S 0.07128 -0.08596 0.05449 -0.00648 -0.20688 31 13 H 1S 0.05787 -0.10707 0.01542 -0.06126 -0.10918 32 14 H 1S 0.05787 -0.10707 -0.01542 -0.06126 0.10918 33 15 C 1S 0.25691 0.27650 0.00000 0.30625 0.00000 34 1PX 0.12954 0.08069 0.00000 -0.03014 0.00000 35 1PY 0.00000 0.00000 0.25078 0.00000 0.12152 36 1PZ -0.08809 -0.09077 0.00000 0.02294 0.00000 37 16 C 1S 0.33656 -0.04055 -0.18844 -0.31544 0.17614 38 1PX -0.05555 -0.18217 0.11506 0.00635 0.11451 39 1PY 0.06920 0.00210 0.10427 -0.03604 -0.10017 40 1PZ 0.08044 -0.00022 -0.06246 0.07131 0.02961 41 17 C 1S 0.33656 -0.04055 0.18844 -0.31544 -0.17613 42 1PX -0.05555 -0.18216 -0.11506 0.00635 -0.11451 43 1PY -0.06920 -0.00210 0.10427 0.03604 -0.10017 44 1PZ 0.08044 -0.00022 0.06246 0.07131 -0.02961 45 18 H 1S 0.09369 0.08469 0.00000 0.14993 0.00000 46 19 H 1S 0.10626 -0.02234 -0.07510 -0.16505 0.08892 47 20 H 1S 0.10626 -0.02234 0.07510 -0.16505 -0.08891 48 21 H 1S 0.07031 0.09621 0.00000 0.14503 0.00000 49 22 O 1S 0.35902 0.34567 0.60363 0.01686 0.18697 50 1PX 0.08943 -0.01339 0.08234 -0.16411 -0.08235 51 1PY -0.16010 -0.13583 -0.07761 -0.05818 -0.04051 52 1PZ 0.00511 0.02181 0.00317 0.12187 0.03365 53 23 O 1S 0.35902 0.34568 -0.60363 0.01686 -0.18697 54 1PX 0.08943 -0.01339 -0.08234 -0.16411 0.08235 55 1PY 0.16010 0.13583 -0.07761 0.05818 -0.04051 56 1PZ 0.00511 0.02181 -0.00317 0.12187 -0.03365 6 7 8 9 10 O O O O O Eigenvalues -- -0.95221 -0.85736 -0.80250 -0.77612 -0.76452 1 1 C 1S -0.24519 -0.11388 0.09902 -0.15131 0.31422 2 1PX 0.03838 -0.02950 0.02630 0.01257 -0.01463 3 1PY 0.07658 0.04382 0.07191 0.18201 0.22667 4 1PZ -0.01202 -0.05698 -0.00625 -0.19071 -0.00005 5 2 C 1S -0.24519 -0.11388 -0.09902 -0.15132 -0.31422 6 1PX 0.03838 -0.02950 -0.02630 0.01257 0.01463 7 1PY -0.07658 -0.04382 0.07191 -0.18201 0.22667 8 1PZ -0.01202 -0.05698 0.00625 -0.19071 0.00005 9 3 C 1S -0.02880 0.08346 -0.05509 0.34753 -0.09680 10 1PX 0.15375 -0.07562 -0.18662 -0.00999 0.11892 11 1PY -0.01460 0.02061 0.00706 -0.12655 0.00991 12 1PZ -0.07411 -0.07183 -0.09441 0.01797 -0.23807 13 4 C 1S 0.40937 -0.14000 -0.21843 -0.11666 0.30440 14 1PX 0.06028 -0.08870 -0.02111 -0.13981 0.04025 15 1PY 0.08170 -0.03759 0.11861 -0.11915 -0.16059 16 1PZ -0.02959 -0.00905 -0.02733 0.08479 -0.06059 17 5 C 1S 0.40937 -0.14000 0.21843 -0.11666 -0.30440 18 1PX 0.06028 -0.08870 0.02111 -0.13981 -0.04025 19 1PY -0.08170 0.03759 0.11861 0.11915 -0.16059 20 1PZ -0.02959 -0.00905 0.02733 0.08479 0.06059 21 6 C 1S -0.02880 0.08346 0.05509 0.34754 0.09680 22 1PX 0.15375 -0.07562 0.18662 -0.00999 -0.11892 23 1PY 0.01460 -0.02061 0.00706 0.12655 0.00991 24 1PZ 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H 1S 0.85459 27 9 H 1S 0.85897 28 10 H 1S 0.85862 29 11 H 1S 0.85862 30 12 H 1S 0.85897 31 13 H 1S 0.86785 32 14 H 1S 0.86785 33 15 C 1S 1.12094 34 1PX 0.98424 35 1PY 0.68533 36 1PZ 0.98280 37 16 C 1S 1.12689 38 1PX 0.79787 39 1PY 0.96711 40 1PZ 1.00730 41 17 C 1S 1.12689 42 1PX 0.79787 43 1PY 0.96711 44 1PZ 1.00730 45 18 H 1S 0.88402 46 19 H 1S 0.86266 47 20 H 1S 0.86266 48 21 H 1S 0.86580 49 22 O 1S 1.85951 50 1PX 1.39082 51 1PY 1.44203 52 1PZ 1.79145 53 23 O 1S 1.85951 54 1PX 1.39082 55 1PY 1.44203 56 1PZ 1.79145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159113 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271149 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271150 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122508 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 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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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867849 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773306 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899163 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899163 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884021 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862663 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862664 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865797 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483810 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483809 Mulliken charges: 1 1 C -0.159112 2 C -0.159113 3 C -0.122508 4 C -0.271149 5 C -0.271150 6 C -0.122508 7 H 0.145406 8 H 0.145406 9 H 0.141029 10 H 0.141382 11 H 0.141382 12 H 0.141029 13 H 0.132151 14 H 0.132151 15 C 0.226694 16 C 0.100837 17 C 0.100837 18 H 0.115979 19 H 0.137337 20 H 0.137336 21 H 0.134203 22 O -0.483810 23 O -0.483809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013706 2 C -0.013707 3 C 0.018521 4 C 0.002383 5 C 0.002383 6 C 0.018521 15 C 0.476876 16 C 0.238174 17 C 0.238174 22 O -0.483810 23 O -0.483809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2762 Y= 0.0000 Z= -0.0413 Tot= 2.2765 N-N= 3.880298148284D+02 E-N=-6.996566218556D+02 KE=-3.767653788502D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161129 -1.095880 2 O -1.105738 -1.061141 3 O -1.044186 -0.880948 4 O -0.965232 -0.968710 5 O -0.960619 -0.977941 6 O -0.952205 -0.970733 7 O -0.857364 -0.813680 8 O -0.802496 -0.762423 9 O -0.776118 -0.784125 10 O -0.764521 -0.803392 11 O -0.664138 -0.665822 12 O -0.639227 -0.620171 13 O -0.637754 -0.600877 14 O -0.617137 -0.571932 15 O -0.586860 -0.570414 16 O -0.558349 -0.553541 17 O -0.538751 -0.535951 18 O -0.519202 -0.512643 19 O -0.515039 -0.473645 20 O -0.509297 -0.489379 21 O -0.488215 -0.484684 22 O -0.485470 -0.504048 23 O -0.472112 -0.407570 24 O -0.469571 -0.454708 25 O -0.442223 -0.413260 26 O -0.418454 -0.423978 27 O -0.415935 -0.435100 28 O -0.380676 -0.365264 29 O -0.378937 -0.316835 30 O -0.350338 -0.319474 31 V 0.037009 -0.293516 32 V 0.061611 -0.199048 33 V 0.081806 -0.166970 34 V 0.113639 -0.178211 35 V 0.122857 -0.229312 36 V 0.126012 -0.214155 37 V 0.132972 -0.196188 38 V 0.135862 -0.212091 39 V 0.141729 -0.219144 40 V 0.148363 -0.205003 41 V 0.155019 -0.244243 42 V 0.165017 -0.119887 43 V 0.171557 -0.229341 44 V 0.190364 -0.272769 45 V 0.191181 -0.275445 46 V 0.195691 -0.269782 47 V 0.200292 -0.243836 48 V 0.203325 -0.252124 49 V 0.208818 -0.260440 50 V 0.209822 -0.273677 51 V 0.212799 -0.248356 52 V 0.224452 -0.266565 53 V 0.224951 -0.245939 54 V 0.227050 -0.257698 55 V 0.227438 -0.255468 56 V 0.230131 -0.230119 Total kinetic energy from orbitals=-3.767653788502D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C9H12O2|GCW114|06-Feb-201 7|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||E2_endo_opt_pm6_01||0,1|C,-1.1011846099,1.5640956381 ,-0.0006696017|C,-1.1014378506,2.9054681527,-0.0012248543|C,-1.2186727 234,3.5365669001,-1.3727983546|C,-2.5319206513,3.0069410765,-2.0141071 33|C,-2.5316277848,1.4604164573,-2.0134691583|C,-1.2181819886,0.931816 8985,-1.3717195661|H,-1.026994577,0.9255728043,0.8649311346|H,-1.02748 84696,3.5447355642,0.8638462739|H,-1.2021133237,4.6426515359,-1.327512 5019|H,-3.3960571119,3.3896077198,-1.4425816198|H,-3.395621943,1.07789 36861,-1.4416321483|H,-1.201207239,-0.1742237919,-1.3255175499|H,-2.64 30138858,1.067837902,-3.0379284068|H,-2.6434600607,3.3986323752,-3.038 8892265|C,1.8297454764,2.2348742194,-1.1217524107|C,-0.0627200327,3.01 33748429,-2.2687030032|C,-0.062424673,1.4547017925,-2.2680555102|H,1.6 062530998,2.2352812144,-0.0455929492|H,-0.0809231598,3.4673777229,-3.2 771932987|H,-0.0804508992,0.9998545528,-3.2761683653|H,2.8939462555,2. 234961218,-1.3932360534|O,1.2299277562,1.0824250527,-1.7424347051|O,1. 2294939362,3.3865768856,-1.7433989914||Version=EM64W-G09RevD.01|State= 1-A|HF=-0.1140573|RMSD=3.709e-009|RMSF=3.014e-005|Dipole=-0.8954279,-0 .0001759,-0.0204905|PG=C01 [X(C9H12O2)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 16:46:09 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\E2_endo_opt_pm6_02.chk" ------------------ E2_endo_opt_pm6_01 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1011846099,1.5640956381,-0.0006696017 C,0,-1.1014378506,2.9054681527,-0.0012248543 C,0,-1.2186727234,3.5365669001,-1.3727983546 C,0,-2.5319206513,3.0069410765,-2.014107133 C,0,-2.5316277848,1.4604164573,-2.0134691583 C,0,-1.2181819886,0.9318168985,-1.3717195661 H,0,-1.026994577,0.9255728043,0.8649311346 H,0,-1.0274884696,3.5447355642,0.8638462739 H,0,-1.2021133237,4.6426515359,-1.3275125019 H,0,-3.3960571119,3.3896077198,-1.4425816198 H,0,-3.395621943,1.0778936861,-1.4416321483 H,0,-1.201207239,-0.1742237919,-1.3255175499 H,0,-2.6430138858,1.067837902,-3.0379284068 H,0,-2.6434600607,3.3986323752,-3.0388892265 C,0,1.8297454764,2.2348742194,-1.1217524107 C,0,-0.0627200327,3.0133748429,-2.2687030032 C,0,-0.062424673,1.4547017925,-2.2680555102 H,0,1.6062530998,2.2352812144,-0.0455929492 H,0,-0.0809231598,3.4673777229,-3.2771932987 H,0,-0.0804508992,0.9998545528,-3.2761683653 H,0,2.8939462555,2.234961218,-1.3932360534 O,0,1.2299277562,1.0824250527,-1.7424347051 O,0,1.2294939362,3.3865768856,-1.7433989914 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5143 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5143 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5465 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1044 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1027 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5545 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1044 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1027 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5533 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0991 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4398 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4398 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5587 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.1061 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.444 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1061 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.444 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.6539 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.3393 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.0067 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.6539 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.3393 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.0067 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.2819 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.2189 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.9306 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.7093 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 106.0217 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 110.4248 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.9 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.236 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 110.3541 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.268 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.8302 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.1817 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.2681 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.8302 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.2361 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.354 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.1817 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.282 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.2189 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 108.9305 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.7092 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 106.0217 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 110.4249 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.0434 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.7343 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.7344 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 107.2873 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 107.2872 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.2863 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.6782 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 112.0479 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 111.6608 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 114.2569 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9594 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.9059 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.6782 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 112.048 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 111.6606 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 114.2568 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9595 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 103.9059 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.869 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9891 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9891 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.6545 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.2837 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 56.6939 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 122.3555 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.7062 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -123.2961 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.6546 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.2836 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -56.6938 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.3555 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7063 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 123.2961 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7446 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.3539 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -177.2692 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.1202 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -57.0217 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 59.3551 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 61.54 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -177.3615 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -60.9846 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 53.7722 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -178.2344 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -62.1408 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -61.3935 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 66.5999 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -177.3066 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 177.4353 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -54.5713 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 61.5222 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.4768 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -122.2423 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.4763 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0003 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 117.2811 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 122.2428 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -117.2806 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0003 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7443 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.12 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -61.5403 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.3543 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.0214 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 177.3611 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 177.2689 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -59.3554 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) 60.9843 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -53.7725 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 178.2341 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 62.1405 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 61.3933 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -66.6001 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 177.3063 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -177.4355 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 54.5711 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -61.5225 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 94.193 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -138.9258 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -24.3965 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -94.1927 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 138.926 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 24.3967 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0002 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 126.757 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -120.0863 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -126.7565 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0003 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 113.157 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 120.0868 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -113.1564 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0003 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 103.9009 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -14.8596 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -135.1399 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -103.9014 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 14.859 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 135.1394 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 -1.101185 1.564096 -0.000670 2 6 0 -1.101438 2.905468 -0.001225 3 6 0 -1.218673 3.536567 -1.372798 4 6 0 -2.531921 3.006941 -2.014107 5 6 0 -2.531628 1.460416 -2.013469 6 6 0 -1.218182 0.931817 -1.371720 7 1 0 -1.026995 0.925573 0.864931 8 1 0 -1.027488 3.544736 0.863846 9 1 0 -1.202113 4.642652 -1.327513 10 1 0 -3.396057 3.389608 -1.442582 11 1 0 -3.395622 1.077894 -1.441632 12 1 0 -1.201207 -0.174224 -1.325518 13 1 0 -2.643014 1.067838 -3.037928 14 1 0 -2.643460 3.398632 -3.038889 15 6 0 1.829745 2.234874 -1.121752 16 6 0 -0.062720 3.013375 -2.268703 17 6 0 -0.062425 1.454702 -2.268056 18 1 0 1.606253 2.235281 -0.045593 19 1 0 -0.080923 3.467378 -3.277193 20 1 0 -0.080451 0.999855 -3.276168 21 1 0 2.893946 2.234961 -1.393236 22 8 0 1.229928 1.082425 -1.742435 23 8 0 1.229494 3.386577 -1.743399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405657 1.514346 0.000000 4 C 2.860549 2.471492 1.554478 0.000000 5 C 2.471493 2.860550 2.538643 1.546525 0.000000 6 C 1.514346 2.405657 2.604750 2.538644 1.554477 7 H 1.078184 2.162349 3.444048 3.858207 3.291681 8 H 2.162349 1.078183 2.244816 3.291680 3.858208 9 H 3.353834 2.187917 1.107135 2.217059 3.516357 10 H 3.267728 2.752667 2.183454 1.104449 2.189733 11 H 2.752673 3.267734 3.284649 2.189733 1.104449 12 H 2.187917 3.353835 3.711133 3.516357 2.217058 13 H 3.442158 3.869743 3.300913 2.195603 1.102743 14 H 3.869744 3.442158 2.196566 1.102743 2.195603 15 C 3.208913 3.208912 3.324196 4.518464 4.518464 16 C 2.884925 2.496405 1.553255 2.482300 2.927854 17 C 2.496403 2.884925 2.544122 2.927857 2.482300 18 H 2.789754 2.789751 3.381571 4.647041 4.647043 19 H 3.924159 3.476947 2.219455 2.795492 3.410403 20 H 3.476947 3.924160 3.369462 3.410410 2.795495 21 H 4.283733 4.283733 4.313726 5.515566 5.515565 22 O 2.949549 3.433739 3.486415 4.234273 3.790203 23 O 3.433745 2.949556 2.480597 3.790204 4.234273 6 7 8 9 10 6 C 0.000000 7 H 2.244816 0.000000 8 H 3.444047 2.619163 0.000000 9 H 3.711133 4.319045 2.457227 0.000000 10 H 3.284646 4.124141 3.309651 2.529180 0.000000 11 H 2.183454 3.309657 4.124148 4.187123 2.311714 12 H 1.107135 2.457228 4.319045 4.816876 4.187119 13 H 2.196565 4.226591 4.895793 4.216753 2.915960 14 H 3.300917 4.895794 4.226589 2.560054 1.764846 15 C 3.324200 3.717815 3.717812 3.877099 5.361469 16 C 2.544122 3.886953 3.320540 2.199682 3.454731 17 C 1.553255 3.320539 3.886952 3.513764 3.941874 18 H 3.381577 3.078698 3.078692 3.914802 5.320447 19 H 3.369459 4.951062 4.248550 2.537635 3.789718 20 H 2.219456 4.248549 4.951063 4.280813 4.479532 21 H 4.313728 4.710371 4.710369 4.751736 6.395294 22 O 2.480595 3.452051 4.236933 4.331535 5.178102 23 O 3.486418 4.236941 3.452059 2.768284 4.635323 11 12 13 14 15 11 H 0.000000 12 H 2.529177 0.000000 13 H 1.764846 2.560054 0.000000 14 H 2.915957 4.216757 2.330795 0.000000 15 C 5.361473 3.877106 5.003927 5.003930 0.000000 16 C 3.941874 3.513764 3.321858 2.720630 2.345844 17 C 3.454731 2.199682 2.720627 3.321866 2.345845 18 H 5.320453 3.914812 5.326656 5.326657 1.099122 19 H 4.479525 4.280810 3.518430 2.574512 3.132993 20 H 3.789719 2.537635 2.574511 3.518445 3.132991 21 H 6.395296 4.751741 5.892802 5.892807 1.098284 22 O 4.635322 2.768285 4.083894 4.695609 1.439850 23 O 5.178106 4.331540 4.695602 4.083897 1.439849 16 17 18 19 20 16 C 0.000000 17 C 1.558673 0.000000 18 H 2.886714 2.886716 0.000000 19 H 1.106121 2.251570 3.848099 0.000000 20 H 2.251569 1.106120 3.848099 2.467523 0.000000 21 H 3.180290 3.180290 1.863946 3.730683 3.730678 22 O 2.382533 1.443967 2.085658 3.124390 2.018972 23 O 1.443967 2.382532 2.085659 2.018972 3.124385 21 22 23 21 H 0.000000 22 O 2.054078 0.000000 23 O 2.054077 2.304152 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600310 0.670691 1.469703 2 6 0 0.600309 -0.670682 1.469707 3 6 0 0.723913 -1.302375 0.098966 4 6 0 2.040283 -0.773265 -0.536340 5 6 0 2.040283 0.773259 -0.536348 6 6 0 0.723916 1.302375 0.098959 7 1 0 0.522147 1.309589 2.334677 8 1 0 0.522145 -1.309574 2.334684 9 1 0 0.706928 -2.408437 0.144634 10 1 0 2.901632 -1.155857 0.039428 11 1 0 2.901634 1.155857 0.039413 12 1 0 0.706934 2.408438 0.144620 13 1 0 2.156591 1.165390 -1.560431 14 1 0 2.156596 -1.165405 -1.560420 15 6 0 -2.325410 0.000000 0.335041 16 6 0 -0.427686 -0.779338 -0.802617 17 6 0 -0.427687 0.779335 -0.802619 18 1 0 -2.107013 -0.000001 1.412246 19 1 0 -0.404797 -1.233765 -1.810820 20 1 0 -0.404803 1.233759 -1.810825 21 1 0 -3.388314 0.000001 0.058523 22 8 0 -1.722441 1.152076 -0.283276 23 8 0 -1.722443 -1.152076 -0.283279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270264 1.1691507 1.0616818 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.134421851545 1.267421813144 2.777335533983 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.134420398685 -1.267405144002 2.777343581847 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.367997957150 -2.461131898819 0.187019418599 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 C4 Shell 4 SP 6 bf 13 - 16 3.855575958556 -1.461259659377 -1.013536449685 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 C5 Shell 5 SP 6 bf 17 - 20 3.855575962868 1.461248629655 -1.013549892340 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 C6 Shell 6 SP 6 bf 21 - 24 1.368002704396 2.461132758416 0.187004875112 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 25 - 25 0.986714096930 2.474763824020 4.411899664076 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.986710160394 -2.474737002271 4.411914097459 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.335900670812 -4.551287099248 0.273318196090 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.483289209231 -2.184253443109 0.074507416106 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 H11 Shell 11 S 6 bf 29 - 29 5.483294169831 2.184253423783 0.074479483848 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 H12 Shell 12 S 6 bf 30 - 30 1.335912122714 4.551289028189 0.273291286003 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 H13 Shell 13 S 6 bf 31 - 31 4.075366824057 2.202267126256 -2.948788059700 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 H14 Shell 14 S 6 bf 32 - 32 4.075375864569 -2.202296555089 -2.948766466178 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 C15 Shell 15 SP 6 bf 33 - 36 -4.394387520663 -0.000000809452 0.633134890470 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 C16 Shell 16 SP 6 bf 37 - 40 -0.808210032748 -1.472734868192 -1.516725635469 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 C17 Shell 17 SP 6 bf 41 - 44 -0.808210432787 1.472730634806 -1.516730668803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -3.981677452700 -0.000001611498 2.668757712728 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.764956391313 -2.331477335450 -3.421954701985 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 47 - 47 -0.764965865766 2.331466170090 -3.421962915740 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 48 - 48 -6.402985053467 0.000001584153 0.110593373239 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 O22 Shell 22 SP 6 bf 49 - 52 -3.254941393390 2.177108392723 -0.535313426334 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 O23 Shell 23 SP 6 bf 53 - 56 -3.254946036273 -2.177107998585 -0.535319449696 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 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 388.0298148284 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\gcw114\Desktop\2017comlab\E2_endo_opt_pm6_02.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) = -0.114057260067 A.U. after 2 cycles NFock= 1 Conv=0.43D-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=4.57D-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=4.65D-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 -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95221 -0.85736 -0.80250 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63775 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38068 -0.37894 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20332 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 1 1 C 1S 0.18590 -0.23419 0.03720 0.40400 -0.16683 2 1PX -0.00685 -0.02736 -0.00483 0.00431 -0.01034 3 1PY -0.04454 0.05462 0.02885 -0.13001 -0.12684 4 1PZ -0.07802 0.07974 -0.02212 0.03198 0.07901 5 2 C 1S 0.18590 -0.23419 -0.03720 0.40401 0.16682 6 1PX -0.00685 -0.02736 0.00483 0.00431 0.01034 7 1PY 0.04454 -0.05462 0.02885 0.13001 -0.12684 8 1PZ -0.07802 0.07974 0.02212 0.03198 -0.07901 9 3 C 1S 0.23142 -0.27163 -0.11094 0.00635 0.43034 10 1PX -0.03480 -0.05160 0.04113 0.03768 0.01615 11 1PY 0.07901 -0.07891 0.00671 0.02611 -0.02832 12 1PZ -0.01067 -0.00224 0.01361 0.17131 -0.01694 13 4 C 1S 0.15609 -0.28667 -0.03041 -0.07408 0.22734 14 1PX -0.05709 0.06275 0.01677 0.01074 -0.07492 15 1PY 0.02722 -0.04728 0.01892 -0.00839 -0.13149 16 1PZ 0.02189 -0.03370 -0.00453 0.05658 0.03227 17 5 C 1S 0.15609 -0.28667 0.03041 -0.07409 -0.22734 18 1PX -0.05709 0.06275 -0.01677 0.01074 0.07492 19 1PY -0.02722 0.04728 0.01892 0.00839 -0.13149 20 1PZ 0.02189 -0.03370 0.00453 0.05658 -0.03227 21 6 C 1S 0.23142 -0.27163 0.11094 0.00634 -0.43034 22 1PX -0.03480 -0.05160 -0.04113 0.03768 -0.01615 23 1PY -0.07901 0.07891 0.00671 -0.02611 -0.02832 24 1PZ -0.01067 -0.00224 -0.01361 0.17131 0.01693 25 7 H 1S 0.04945 -0.06545 0.01751 0.16292 -0.08316 26 8 H 1S 0.04945 -0.06545 -0.01751 0.16293 0.08315 27 9 H 1S 0.07128 -0.08596 -0.05449 -0.00648 0.20688 28 10 H 1S 0.05374 -0.10965 -0.01238 -0.01201 0.10526 29 11 H 1S 0.05374 -0.10965 0.01238 -0.01201 -0.10526 30 12 H 1S 0.07128 -0.08596 0.05449 -0.00648 -0.20688 31 13 H 1S 0.05787 -0.10707 0.01542 -0.06126 -0.10918 32 14 H 1S 0.05787 -0.10707 -0.01542 -0.06126 0.10918 33 15 C 1S 0.25691 0.27650 0.00000 0.30625 0.00000 34 1PX 0.12954 0.08069 0.00000 -0.03014 0.00000 35 1PY 0.00000 0.00000 0.25078 0.00000 0.12152 36 1PZ -0.08809 -0.09077 0.00000 0.02294 0.00000 37 16 C 1S 0.33656 -0.04055 -0.18844 -0.31544 0.17614 38 1PX -0.05555 -0.18217 0.11506 0.00635 0.11451 39 1PY 0.06920 0.00210 0.10427 -0.03604 -0.10017 40 1PZ 0.08044 -0.00022 -0.06246 0.07131 0.02961 41 17 C 1S 0.33656 -0.04055 0.18844 -0.31544 -0.17613 42 1PX 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H 1S 0.85459 27 9 H 1S 0.85897 28 10 H 1S 0.85862 29 11 H 1S 0.85862 30 12 H 1S 0.85897 31 13 H 1S 0.86785 32 14 H 1S 0.86785 33 15 C 1S 1.12094 34 1PX 0.98424 35 1PY 0.68533 36 1PZ 0.98280 37 16 C 1S 1.12689 38 1PX 0.79787 39 1PY 0.96711 40 1PZ 1.00730 41 17 C 1S 1.12689 42 1PX 0.79787 43 1PY 0.96711 44 1PZ 1.00730 45 18 H 1S 0.88402 46 19 H 1S 0.86266 47 20 H 1S 0.86266 48 21 H 1S 0.86580 49 22 O 1S 1.85951 50 1PX 1.39082 51 1PY 1.44203 52 1PZ 1.79145 53 23 O 1S 1.85951 54 1PX 1.39082 55 1PY 1.44203 56 1PZ 1.79145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159113 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271149 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271150 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122508 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 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0.000000 13 H 0.867849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867849 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773306 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899163 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899163 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884021 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862663 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862664 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865797 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483810 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483809 Mulliken charges: 1 1 C -0.159112 2 C -0.159113 3 C -0.122508 4 C -0.271149 5 C -0.271150 6 C -0.122508 7 H 0.145406 8 H 0.145406 9 H 0.141029 10 H 0.141382 11 H 0.141382 12 H 0.141029 13 H 0.132151 14 H 0.132151 15 C 0.226694 16 C 0.100837 17 C 0.100837 18 H 0.115979 19 H 0.137337 20 H 0.137336 21 H 0.134203 22 O -0.483810 23 O -0.483809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013706 2 C -0.013707 3 C 0.018521 4 C 0.002383 5 C 0.002383 6 C 0.018521 15 C 0.476876 16 C 0.238174 17 C 0.238174 22 O -0.483810 23 O -0.483809 APT charges: 1 1 C -0.180140 2 C -0.180142 3 C -0.121302 4 C -0.278387 5 C -0.278387 6 C -0.121301 7 H 0.162878 8 H 0.162878 9 H 0.125637 10 H 0.137285 11 H 0.137285 12 H 0.125637 13 H 0.128526 14 H 0.128526 15 C 0.472305 16 C 0.267560 17 C 0.267559 18 H 0.044685 19 H 0.093287 20 H 0.093286 21 H 0.108841 22 O -0.648271 23 O -0.648271 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017262 2 C -0.017263 3 C 0.004336 4 C -0.012576 5 C -0.012577 6 C 0.004336 15 C 0.625830 16 C 0.360846 17 C 0.360845 22 O -0.648271 23 O -0.648271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2762 Y= 0.0000 Z= -0.0413 Tot= 2.2765 N-N= 3.880298148284D+02 E-N=-6.996566218551D+02 KE=-3.767653788506D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161129 -1.095880 2 O -1.105738 -1.061141 3 O -1.044186 -0.880948 4 O -0.965232 -0.968710 5 O -0.960619 -0.977941 6 O -0.952205 -0.970733 7 O -0.857364 -0.813680 8 O -0.802496 -0.762423 9 O -0.776118 -0.784125 10 O -0.764521 -0.803392 11 O -0.664138 -0.665822 12 O -0.639227 -0.620171 13 O -0.637754 -0.600877 14 O -0.617137 -0.571932 15 O -0.586860 -0.570414 16 O -0.558349 -0.553541 17 O -0.538751 -0.535951 18 O -0.519202 -0.512643 19 O -0.515039 -0.473645 20 O -0.509297 -0.489379 21 O -0.488215 -0.484684 22 O -0.485470 -0.504048 23 O -0.472112 -0.407570 24 O -0.469571 -0.454708 25 O -0.442223 -0.413260 26 O -0.418454 -0.423978 27 O -0.415935 -0.435100 28 O -0.380676 -0.365264 29 O -0.378937 -0.316835 30 O -0.350338 -0.319474 31 V 0.037009 -0.293516 32 V 0.061611 -0.199048 33 V 0.081806 -0.166970 34 V 0.113639 -0.178211 35 V 0.122857 -0.229312 36 V 0.126012 -0.214155 37 V 0.132972 -0.196188 38 V 0.135862 -0.212091 39 V 0.141729 -0.219144 40 V 0.148363 -0.205003 41 V 0.155019 -0.244243 42 V 0.165017 -0.119887 43 V 0.171557 -0.229341 44 V 0.190364 -0.272769 45 V 0.191181 -0.275445 46 V 0.195691 -0.269782 47 V 0.200292 -0.243836 48 V 0.203325 -0.252124 49 V 0.208818 -0.260440 50 V 0.209822 -0.273677 51 V 0.212799 -0.248356 52 V 0.224452 -0.266565 53 V 0.224951 -0.245939 54 V 0.227050 -0.257698 55 V 0.227438 -0.255468 56 V 0.230131 -0.230119 Total kinetic energy from orbitals=-3.767653788506D+01 Exact polarizability: 67.198 0.000 75.387 -4.157 0.000 58.121 Approx polarizability: 46.580 0.000 61.816 -5.056 0.000 43.059 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 --- -4.7986 -4.3467 -4.0517 -0.0031 0.0302 0.1370 Low frequencies --- 101.2385 184.9574 224.0632 Diagonal vibrational polarizability: 11.8189872 6.1687342 12.4196470 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 -- 101.2384 184.9574 224.0632 Red. masses -- 4.5765 2.5951 1.8993 Frc consts -- 0.0276 0.0523 0.0562 IR Inten -- 0.3340 7.2459 0.0615 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 -0.03 0.11 0.00 0.04 0.02 -0.08 0.01 2 6 -0.06 0.12 0.03 0.11 0.00 0.04 -0.02 -0.08 -0.01 3 6 -0.07 0.03 0.07 0.02 0.00 0.04 0.01 -0.02 -0.03 4 6 0.00 -0.08 0.11 -0.02 0.00 -0.06 0.08 0.01 0.14 5 6 0.00 -0.08 -0.11 -0.02 0.00 -0.06 -0.08 0.01 -0.14 6 6 0.07 0.03 -0.07 0.02 0.00 0.04 -0.01 -0.02 0.03 7 1 0.11 0.17 -0.06 0.17 0.00 0.05 0.05 -0.10 0.03 8 1 -0.11 0.17 0.06 0.17 0.00 0.05 -0.05 -0.10 -0.03 9 1 -0.14 0.04 0.13 0.02 0.00 0.04 -0.01 -0.02 -0.10 10 1 -0.06 0.00 0.24 0.02 0.00 -0.12 -0.01 0.21 0.41 11 1 0.06 0.00 -0.24 0.02 0.00 -0.12 0.01 0.21 -0.41 12 1 0.14 0.04 -0.13 0.02 0.00 0.04 0.01 -0.02 0.10 13 1 -0.09 -0.22 -0.17 -0.09 0.00 -0.06 -0.35 -0.17 -0.24 14 1 0.09 -0.22 0.17 -0.09 0.00 -0.06 0.35 -0.17 0.24 15 6 0.00 -0.16 0.00 -0.21 0.00 -0.22 0.00 0.03 0.00 16 6 0.03 0.05 -0.05 0.00 0.00 0.07 0.01 0.04 -0.01 17 6 -0.03 0.05 0.05 0.00 0.00 0.07 -0.01 0.04 0.01 18 1 0.00 -0.40 0.00 -0.58 0.00 -0.14 0.00 0.08 0.00 19 1 0.18 0.11 -0.07 0.02 0.02 0.06 -0.01 0.06 -0.02 20 1 -0.18 0.11 0.07 0.02 -0.02 0.06 0.01 0.06 0.02 21 1 0.00 -0.07 0.00 -0.11 0.00 -0.60 0.00 -0.01 0.00 22 8 0.03 -0.03 0.27 0.00 0.02 0.03 -0.04 0.02 -0.04 23 8 -0.03 -0.03 -0.27 0.00 -0.02 0.03 0.04 0.02 0.04 4 5 6 A A A Frequencies -- 238.7482 317.5303 352.4799 Red. masses -- 4.0590 4.6110 2.7526 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6729 0.7878 1.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.11 -0.05 -0.06 -0.03 0.13 0.00 -0.07 2 6 0.17 0.00 0.11 0.05 -0.06 0.03 0.13 0.00 -0.07 3 6 -0.03 0.00 0.10 0.07 -0.04 0.03 -0.03 0.00 -0.09 4 6 -0.07 0.00 -0.02 0.04 0.15 0.04 0.09 0.00 0.14 5 6 -0.07 0.00 -0.02 -0.04 0.15 -0.04 0.09 0.00 0.14 6 6 -0.03 0.00 0.10 -0.07 -0.04 -0.03 -0.03 0.00 -0.09 7 1 0.36 0.00 0.13 -0.12 -0.04 -0.04 0.33 0.00 -0.05 8 1 0.36 0.00 0.13 0.12 -0.04 0.04 0.33 0.00 -0.05 9 1 -0.04 0.00 0.11 0.26 -0.04 0.02 -0.06 0.00 -0.13 10 1 -0.02 0.00 -0.11 0.05 0.26 0.10 -0.04 0.01 0.36 11 1 -0.02 0.00 -0.11 -0.05 0.26 -0.10 -0.04 -0.01 0.36 12 1 -0.04 0.00 0.11 -0.26 -0.04 -0.02 -0.06 0.00 -0.13 13 1 -0.17 0.00 -0.03 -0.12 0.12 -0.07 0.33 0.01 0.18 14 1 -0.17 0.00 -0.03 0.12 0.12 0.07 0.33 -0.01 0.18 15 6 0.07 0.00 0.04 0.00 0.11 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 0.05 -0.05 -0.19 0.06 -0.08 0.01 -0.03 17 6 0.00 0.00 0.05 0.05 -0.19 -0.06 -0.08 -0.01 -0.03 18 1 0.43 0.00 -0.04 0.00 -0.02 0.00 -0.07 0.00 0.02 19 1 0.13 0.01 0.04 -0.03 -0.31 0.11 -0.12 0.00 -0.03 20 1 0.13 -0.01 0.04 0.03 -0.31 -0.11 -0.12 0.00 -0.03 21 1 -0.02 0.00 0.38 0.00 0.31 0.00 -0.09 0.00 0.03 22 8 -0.11 -0.03 -0.21 0.20 0.05 0.12 -0.08 0.00 0.01 23 8 -0.11 0.03 -0.21 -0.20 0.05 -0.12 -0.08 0.00 0.01 7 8 9 A A A Frequencies -- 375.9616 457.2782 527.7065 Red. masses -- 3.3033 4.1017 3.5176 Frc consts -- 0.2751 0.5053 0.5771 IR Inten -- 0.3354 3.0822 0.1487 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.02 0.04 -0.07 0.00 -0.03 -0.13 0.12 0.10 2 6 -0.23 0.02 -0.04 -0.07 0.00 -0.03 0.13 0.12 -0.10 3 6 -0.08 0.03 -0.04 0.17 0.02 -0.01 -0.08 0.06 -0.13 4 6 -0.06 0.11 0.01 0.18 0.01 -0.07 0.00 -0.03 0.00 5 6 0.06 0.11 -0.01 0.18 -0.01 -0.07 0.00 -0.03 0.00 6 6 0.08 0.03 0.04 0.17 -0.02 -0.01 0.08 0.06 0.13 7 1 0.58 0.00 0.09 -0.43 0.00 -0.06 -0.41 0.02 0.14 8 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 0.41 0.02 -0.14 9 1 0.03 0.03 -0.03 0.27 0.02 -0.03 -0.13 0.06 -0.05 10 1 -0.10 0.08 0.04 0.19 -0.01 -0.10 -0.12 -0.03 0.20 11 1 0.10 0.08 -0.04 0.19 0.01 -0.10 0.12 -0.03 -0.20 12 1 -0.03 0.03 0.03 0.27 -0.02 -0.03 0.13 0.06 0.05 13 1 0.05 0.11 -0.01 0.12 0.00 -0.07 -0.21 -0.08 -0.05 14 1 -0.05 0.11 0.01 0.12 0.00 -0.07 0.21 -0.08 0.05 15 6 0.00 -0.03 0.00 -0.12 0.00 0.06 0.00 -0.02 0.00 16 6 -0.07 -0.06 -0.04 -0.01 0.00 0.15 -0.11 -0.02 -0.07 17 6 0.07 -0.06 0.04 -0.01 0.00 0.15 0.11 -0.02 0.07 18 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 19 1 -0.13 -0.04 -0.04 -0.01 0.03 0.13 -0.23 0.04 -0.10 20 1 0.13 -0.04 0.04 -0.01 -0.03 0.13 0.23 0.04 0.10 21 1 0.00 0.03 0.00 -0.15 0.00 0.18 0.00 0.13 0.00 22 8 0.05 -0.08 -0.05 -0.15 -0.04 -0.06 0.10 -0.09 -0.04 23 8 -0.05 -0.08 0.05 -0.15 0.04 -0.06 -0.10 -0.09 0.04 10 11 12 A A A Frequencies -- 589.2136 621.6410 689.9709 Red. masses -- 4.2536 6.6807 6.7977 Frc consts -- 0.8701 1.5211 1.9066 IR Inten -- 0.1714 2.2246 0.1012 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.14 -0.02 -0.01 0.24 0.00 0.00 0.00 2 6 -0.08 0.14 -0.14 -0.02 0.01 0.24 0.00 0.00 0.00 3 6 0.15 -0.01 -0.09 -0.01 0.36 0.00 0.01 0.03 -0.01 4 6 0.17 -0.13 -0.08 0.13 0.04 -0.07 0.03 0.01 -0.01 5 6 -0.17 -0.13 0.08 0.13 -0.04 -0.07 0.03 -0.01 -0.01 6 6 -0.15 -0.01 0.09 -0.01 -0.36 0.00 0.01 -0.03 -0.01 7 1 0.36 0.06 0.21 0.05 0.19 0.08 -0.08 0.01 -0.02 8 1 -0.36 0.06 -0.21 0.05 -0.19 0.08 -0.08 -0.01 -0.02 9 1 0.17 -0.01 0.08 -0.04 0.34 -0.01 0.08 0.02 -0.02 10 1 0.21 -0.06 -0.11 0.08 -0.09 -0.08 -0.01 0.02 0.06 11 1 -0.21 -0.06 0.11 0.08 0.09 -0.08 -0.01 -0.02 0.06 12 1 -0.17 -0.01 -0.08 -0.04 -0.34 -0.01 0.08 -0.02 -0.02 13 1 -0.24 -0.06 0.10 0.02 0.06 -0.05 0.09 0.03 0.01 14 1 0.24 -0.06 -0.10 0.02 -0.06 -0.05 0.09 -0.03 0.01 15 6 0.00 0.07 0.00 -0.02 0.00 0.01 0.22 0.00 -0.20 16 6 0.05 -0.09 -0.04 -0.09 0.05 -0.19 -0.13 -0.07 0.10 17 6 -0.05 -0.09 0.04 -0.09 -0.05 -0.19 -0.13 0.07 0.10 18 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.59 0.00 -0.26 19 1 0.00 -0.11 -0.03 -0.09 -0.19 -0.07 0.06 0.16 0.00 20 1 0.00 -0.11 0.03 -0.09 0.19 -0.07 0.06 -0.16 0.00 21 1 0.00 0.01 0.00 -0.02 0.00 0.01 0.17 0.00 0.11 22 8 -0.01 0.06 0.03 -0.01 0.01 0.02 -0.05 0.37 0.01 23 8 0.01 0.06 -0.03 -0.01 -0.01 0.02 -0.05 -0.37 0.01 13 14 15 A A A Frequencies -- 753.8535 787.0402 834.8564 Red. masses -- 5.4744 1.2791 1.4771 Frc consts -- 1.8330 0.4668 0.6066 IR Inten -- 0.6047 21.4327 55.5844 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 2 6 -0.02 -0.06 0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 3 6 0.09 0.12 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.01 4 6 0.14 -0.08 -0.04 0.05 0.00 0.08 0.03 0.01 -0.04 5 6 -0.14 -0.08 0.04 0.05 0.00 0.08 0.03 -0.01 -0.04 6 6 -0.09 0.12 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 7 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 0.67 0.01 0.06 8 1 -0.27 -0.07 0.02 0.16 0.03 0.01 0.67 -0.01 0.06 9 1 -0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 0.01 -0.01 10 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 0.04 0.04 11 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 -0.04 0.04 12 1 0.04 0.11 0.15 0.00 0.01 -0.01 0.06 -0.01 -0.01 13 1 -0.08 -0.07 0.05 -0.36 -0.29 -0.11 0.08 0.09 0.00 14 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 0.08 -0.09 0.00 15 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 0.02 0.00 0.06 17 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 0.02 0.00 0.06 18 1 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 0.03 0.07 0.02 20 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 0.03 -0.07 0.02 21 1 0.00 0.32 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 22 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 23 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 893.6483 912.4552 924.7071 Red. masses -- 2.9563 2.4791 3.1965 Frc consts -- 1.3910 1.2161 1.6104 IR Inten -- 30.9514 17.2915 12.8163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.13 0.02 0.00 -0.03 0.01 -0.09 -0.08 2 6 0.02 0.03 -0.13 0.02 0.00 -0.03 -0.01 -0.09 0.08 3 6 -0.03 -0.03 -0.03 -0.07 0.10 -0.07 -0.01 0.26 -0.02 4 6 -0.09 0.01 -0.02 -0.01 0.00 0.03 0.00 -0.06 -0.03 5 6 0.09 0.01 0.02 -0.01 0.00 0.03 0.00 -0.06 0.03 6 6 0.03 -0.03 0.03 -0.07 -0.10 -0.07 0.01 0.26 0.02 7 1 0.07 -0.12 0.24 -0.13 0.09 -0.12 -0.01 -0.21 0.03 8 1 -0.07 -0.12 -0.24 -0.13 -0.09 -0.12 0.01 -0.21 -0.03 9 1 0.00 -0.05 -0.04 -0.27 0.09 -0.25 0.04 0.22 -0.03 10 1 -0.25 -0.04 0.22 -0.08 -0.21 -0.03 -0.12 -0.18 0.08 11 1 0.25 -0.04 -0.22 -0.08 0.21 -0.03 0.12 -0.18 -0.08 12 1 0.00 -0.05 0.04 -0.27 -0.09 -0.25 -0.04 0.22 0.03 13 1 -0.13 -0.01 -0.02 -0.08 -0.15 -0.05 -0.08 -0.16 -0.02 14 1 0.13 -0.01 0.02 -0.08 0.15 -0.05 0.08 -0.16 0.02 15 6 0.00 -0.11 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 16 6 0.03 0.03 0.21 0.01 0.13 0.15 -0.01 -0.10 -0.02 17 6 -0.03 0.03 -0.21 0.01 -0.13 0.15 0.01 -0.10 0.02 18 1 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 1 0.06 -0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 0.11 20 1 -0.06 -0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 -0.11 21 1 0.00 -0.32 0.00 0.05 0.00 -0.06 0.00 -0.28 0.00 22 8 -0.02 0.05 0.02 0.06 -0.02 -0.03 -0.04 0.04 0.02 23 8 0.02 0.05 -0.02 0.06 0.02 -0.03 0.04 0.04 -0.02 19 20 21 A A A Frequencies -- 954.6668 965.7157 966.1958 Red. masses -- 1.5863 2.2656 1.8349 Frc consts -- 0.8518 1.2449 1.0092 IR Inten -- 5.6114 1.0104 0.4157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.07 0.00 0.00 -0.02 -0.10 -0.01 0.08 2 6 0.12 0.00 0.07 0.00 0.00 -0.02 0.10 -0.01 -0.08 3 6 0.00 -0.02 -0.01 0.06 0.08 -0.04 0.03 0.04 0.02 4 6 -0.03 0.00 -0.07 -0.11 0.14 0.06 -0.04 0.00 0.12 5 6 0.03 0.00 0.07 -0.11 -0.14 0.06 0.04 0.00 -0.12 6 6 0.00 -0.02 0.01 0.06 -0.08 -0.04 -0.03 0.04 -0.02 7 1 0.57 0.10 -0.07 0.06 0.09 -0.09 0.33 -0.19 0.24 8 1 -0.57 0.10 0.07 0.06 -0.09 -0.09 -0.33 -0.19 -0.24 9 1 -0.02 -0.01 0.01 0.54 0.06 -0.13 0.01 0.03 0.00 10 1 -0.16 0.01 0.17 -0.08 0.11 0.04 0.11 -0.04 -0.16 11 1 0.16 0.01 -0.17 -0.08 -0.11 0.04 -0.11 -0.04 0.16 12 1 0.02 -0.01 -0.01 0.54 -0.06 -0.13 -0.01 0.03 0.00 13 1 -0.26 0.03 0.02 -0.07 -0.18 0.02 0.41 -0.11 -0.08 14 1 0.26 0.03 -0.02 -0.08 0.18 0.02 -0.41 -0.11 0.08 15 6 0.00 0.03 0.00 0.05 0.00 0.02 0.00 0.07 0.00 16 6 0.00 0.00 -0.02 -0.03 -0.06 0.03 0.01 -0.01 -0.01 17 6 0.00 0.00 0.02 -0.03 0.06 0.03 -0.01 -0.01 0.01 18 1 0.00 -0.03 0.00 -0.14 0.00 0.04 0.00 -0.07 0.00 19 1 0.02 0.06 -0.05 -0.05 -0.11 0.05 0.09 -0.01 0.00 20 1 -0.02 0.06 0.05 -0.05 0.11 0.05 -0.09 -0.01 0.00 21 1 0.00 0.06 0.00 0.09 0.00 -0.22 0.00 0.19 0.00 22 8 -0.01 -0.01 0.00 0.01 -0.03 -0.02 -0.01 -0.03 0.01 23 8 0.01 -0.01 0.00 0.01 0.03 -0.02 0.01 -0.03 -0.01 22 23 24 A A A Frequencies -- 988.7044 1000.3079 1034.8310 Red. masses -- 1.8858 1.7079 2.0048 Frc consts -- 1.0861 1.0069 1.2649 IR Inten -- 42.1549 14.3245 3.5329 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.02 0.01 0.00 0.00 -0.01 0.02 0.15 2 6 -0.05 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.02 0.15 3 6 0.00 0.03 0.00 -0.04 -0.01 0.01 0.02 -0.11 -0.07 4 6 -0.04 0.00 -0.05 0.05 -0.04 -0.02 0.00 0.02 -0.01 5 6 0.04 0.00 0.05 0.05 0.04 -0.02 0.00 -0.02 -0.01 6 6 0.00 0.03 0.00 -0.04 0.01 0.01 0.02 0.11 -0.07 7 1 -0.19 -0.07 0.04 -0.05 -0.03 0.02 0.00 0.13 0.07 8 1 0.19 -0.07 -0.04 -0.05 0.03 0.02 0.00 -0.13 0.07 9 1 0.04 0.02 0.03 -0.08 -0.01 0.10 0.13 -0.10 -0.29 10 1 -0.17 -0.05 0.14 0.00 -0.09 0.00 -0.01 -0.03 -0.03 11 1 0.17 -0.05 -0.14 0.00 0.09 0.00 -0.01 0.03 -0.03 12 1 -0.04 0.02 -0.03 -0.08 0.01 0.10 0.13 0.10 -0.29 13 1 -0.16 -0.02 0.01 0.03 0.04 -0.01 0.16 -0.23 -0.08 14 1 0.16 -0.02 -0.01 0.03 -0.04 -0.01 0.16 0.23 -0.08 15 6 0.00 0.18 0.00 0.16 0.00 0.10 -0.01 0.00 0.04 16 6 0.07 -0.01 0.03 -0.05 -0.05 0.02 0.00 0.02 -0.04 17 6 -0.07 -0.01 -0.03 -0.05 0.05 0.02 0.00 -0.02 -0.04 18 1 0.00 -0.23 0.00 -0.53 0.00 0.18 -0.10 0.00 0.04 19 1 0.35 0.05 0.01 -0.04 -0.02 0.01 -0.14 0.40 -0.22 20 1 -0.35 0.05 -0.01 -0.04 0.02 0.01 -0.14 -0.40 -0.22 21 1 0.00 0.61 0.00 0.30 0.00 -0.68 0.01 0.00 -0.06 22 8 -0.03 -0.08 0.01 -0.01 -0.01 -0.04 -0.01 0.02 -0.01 23 8 0.03 -0.08 -0.01 -0.01 0.01 -0.04 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 1049.8255 1062.0723 1067.9593 Red. masses -- 2.2841 1.6431 1.2995 Frc consts -- 1.4832 1.0920 0.8732 IR Inten -- 2.2166 2.9288 4.4666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.00 0.01 -0.01 -0.01 0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.01 0.01 -0.01 -0.01 3 6 0.06 0.02 0.04 -0.09 -0.01 0.00 -0.05 0.01 0.01 4 6 -0.03 0.03 0.03 0.09 0.02 0.00 0.04 0.01 -0.01 5 6 -0.03 -0.03 0.03 -0.09 0.02 0.00 -0.04 0.01 0.01 6 6 0.06 -0.02 0.04 0.09 -0.01 0.00 0.05 0.01 -0.01 7 1 0.04 -0.09 0.02 0.05 0.02 -0.01 0.02 -0.06 0.05 8 1 0.04 0.09 0.02 -0.05 0.02 0.01 -0.02 -0.06 -0.05 9 1 -0.03 0.02 -0.04 -0.45 0.00 -0.04 -0.28 0.01 0.06 10 1 0.16 0.30 -0.06 0.16 0.07 -0.10 0.04 0.02 -0.03 11 1 0.16 -0.30 -0.06 -0.16 0.07 0.10 -0.04 0.02 0.03 12 1 -0.03 -0.02 -0.04 0.45 0.00 0.04 0.28 0.01 -0.06 13 1 -0.16 0.20 0.10 -0.02 0.18 0.06 -0.04 0.10 0.04 14 1 -0.16 -0.20 0.10 0.02 0.18 -0.06 0.04 0.10 -0.04 15 6 -0.08 0.00 0.18 0.00 0.04 0.00 0.00 0.07 0.00 16 6 0.03 0.09 -0.06 -0.06 -0.02 0.04 0.05 -0.01 0.00 17 6 0.03 -0.09 -0.06 0.06 -0.02 -0.04 -0.05 -0.01 0.00 18 1 -0.35 0.00 0.18 0.00 -0.45 0.00 0.00 0.68 0.00 19 1 0.28 0.25 -0.12 0.00 -0.24 0.12 0.25 0.03 -0.01 20 1 0.28 -0.25 -0.12 0.00 -0.24 -0.12 -0.25 0.03 0.01 21 1 0.00 0.00 -0.12 0.00 0.19 0.00 0.00 -0.42 0.00 22 8 -0.01 0.10 -0.03 -0.06 0.00 0.01 0.03 -0.04 0.02 23 8 -0.01 -0.10 -0.03 0.06 0.00 -0.01 -0.03 -0.04 -0.02 28 29 30 A A A Frequencies -- 1081.8266 1086.5747 1108.9111 Red. masses -- 2.9926 1.5282 1.5151 Frc consts -- 2.0636 1.0630 1.0977 IR Inten -- 14.2315 14.3031 40.2030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 2 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 3 6 -0.03 0.01 0.02 -0.02 0.02 -0.02 -0.07 0.01 0.03 4 6 0.00 0.02 -0.01 -0.02 -0.02 -0.02 0.04 0.04 -0.02 5 6 0.00 0.02 0.01 -0.02 0.02 -0.02 0.04 -0.04 -0.02 6 6 0.03 0.01 -0.02 -0.02 -0.02 -0.02 -0.07 -0.01 0.03 7 1 0.02 -0.12 0.09 0.01 0.12 -0.09 -0.08 -0.22 0.12 8 1 -0.02 -0.12 -0.09 0.01 -0.12 -0.09 -0.08 0.22 0.12 9 1 -0.29 0.01 0.23 0.01 0.02 0.19 0.30 0.02 0.30 10 1 -0.03 0.01 0.02 -0.24 -0.32 0.11 -0.08 -0.14 0.04 11 1 0.03 0.01 -0.02 -0.24 0.32 0.11 -0.08 0.14 0.04 12 1 0.29 0.01 -0.23 0.01 -0.02 0.19 0.30 -0.02 0.30 13 1 -0.04 0.08 0.03 0.20 -0.29 -0.11 0.00 0.01 0.00 14 1 0.04 0.08 -0.03 0.20 0.29 -0.11 0.00 -0.01 0.00 15 6 0.00 -0.19 0.00 -0.08 0.00 0.09 -0.07 0.00 0.02 16 6 0.19 0.01 -0.10 0.09 -0.04 -0.01 -0.05 -0.05 -0.01 17 6 -0.19 0.01 0.10 0.09 0.04 -0.01 -0.05 0.05 -0.01 18 1 0.00 -0.18 0.00 -0.15 0.00 0.08 0.06 0.00 0.00 19 1 0.06 -0.25 0.05 0.24 -0.16 0.06 0.04 0.38 -0.20 20 1 -0.06 -0.25 -0.05 0.24 0.16 0.06 0.04 -0.38 -0.20 21 1 0.00 0.57 0.00 -0.06 0.00 0.05 -0.07 0.00 0.12 22 8 0.09 0.06 -0.08 -0.02 0.06 -0.01 0.05 -0.01 -0.01 23 8 -0.09 0.06 0.08 -0.02 -0.06 -0.01 0.05 0.01 -0.01 31 32 33 A A A Frequencies -- 1115.2662 1115.6031 1144.4438 Red. masses -- 1.3583 1.3122 1.1291 Frc consts -- 0.9954 0.9622 0.8713 IR Inten -- 0.6759 0.9119 0.3452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 -0.02 0.01 2 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.01 3 6 0.05 0.03 -0.04 -0.01 0.01 0.05 -0.01 0.01 0.03 4 6 -0.04 -0.08 0.03 -0.01 0.01 -0.09 0.03 0.00 0.03 5 6 -0.04 0.08 0.03 0.01 0.01 0.09 -0.03 0.00 -0.03 6 6 0.05 -0.03 -0.04 0.01 0.01 -0.05 0.01 0.01 -0.03 7 1 0.05 0.35 -0.26 -0.02 -0.16 0.12 -0.01 -0.17 0.12 8 1 0.05 -0.35 -0.26 0.02 -0.16 -0.12 0.01 -0.17 -0.12 9 1 0.00 0.03 0.39 -0.04 0.02 0.37 0.11 0.02 0.42 10 1 0.07 0.07 -0.03 0.12 0.41 0.01 -0.10 -0.27 0.04 11 1 0.07 -0.07 -0.03 -0.12 0.41 -0.01 0.10 -0.27 -0.04 12 1 0.00 -0.03 0.39 0.04 0.02 -0.37 -0.11 0.02 -0.42 13 1 -0.09 0.10 0.04 0.00 -0.32 -0.06 -0.12 0.32 0.08 14 1 -0.09 -0.10 0.04 0.00 -0.32 0.06 0.12 0.32 -0.08 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.01 -0.04 0.00 -0.04 0.01 -0.01 -0.04 0.00 0.01 17 6 0.01 0.04 0.00 0.04 0.01 0.01 0.04 0.00 -0.01 18 1 0.02 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.10 0.00 19 1 -0.16 0.25 -0.13 -0.03 0.09 -0.04 -0.04 0.19 -0.07 20 1 -0.16 -0.25 -0.13 0.03 0.09 0.04 0.04 0.19 0.07 21 1 -0.01 0.00 0.02 0.00 -0.06 0.00 0.00 -0.05 0.00 22 8 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1145.4864 1156.0704 1184.0092 Red. masses -- 4.0575 1.7042 1.4844 Frc consts -- 3.1368 1.3419 1.2261 IR Inten -- 155.3504 6.3854 2.3139 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 2 6 0.01 0.02 -0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 3 6 -0.03 0.04 0.02 0.12 0.02 0.00 -0.05 -0.03 0.01 4 6 0.00 0.09 -0.01 -0.06 -0.04 0.00 0.04 0.13 -0.01 5 6 0.00 -0.09 -0.01 -0.06 0.04 0.00 0.04 -0.13 -0.01 6 6 -0.03 -0.04 0.02 0.12 -0.02 0.00 -0.05 0.03 0.01 7 1 -0.03 -0.23 0.12 0.08 -0.31 0.22 -0.01 0.20 -0.15 8 1 -0.03 0.23 0.12 0.08 0.31 0.22 -0.01 -0.20 -0.15 9 1 0.01 0.05 0.29 -0.19 0.04 0.24 -0.30 0.00 0.24 10 1 -0.07 -0.02 0.03 -0.04 0.02 0.03 0.21 0.34 -0.11 11 1 -0.07 0.02 0.03 -0.04 -0.02 0.03 0.21 -0.34 -0.11 12 1 0.01 -0.05 0.29 -0.19 -0.04 0.24 -0.30 0.00 0.24 13 1 0.03 -0.11 -0.02 0.27 -0.35 -0.10 0.15 -0.26 -0.06 14 1 0.03 0.11 -0.02 0.27 0.35 -0.10 0.15 0.26 -0.06 15 6 0.19 0.00 -0.12 0.01 0.00 -0.01 -0.01 0.00 0.00 16 6 0.18 0.08 -0.05 -0.08 0.06 0.00 -0.02 -0.02 0.01 17 6 0.18 -0.08 -0.05 -0.08 -0.06 0.00 -0.02 0.02 0.01 18 1 -0.13 0.00 -0.03 0.06 0.00 -0.02 0.03 0.00 0.00 19 1 -0.15 0.36 -0.16 -0.09 0.02 0.01 0.08 -0.03 0.02 20 1 -0.15 -0.36 -0.16 -0.09 -0.02 0.01 0.08 0.03 0.02 21 1 0.13 0.00 -0.13 0.02 0.00 -0.05 -0.01 0.00 0.00 22 8 -0.18 -0.03 0.09 0.02 -0.01 -0.01 0.02 0.00 0.00 23 8 -0.18 0.03 0.09 0.02 0.01 -0.01 0.02 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9601 1214.1875 1216.4682 Red. masses -- 1.8935 1.6069 1.6125 Frc consts -- 1.5931 1.3957 1.4059 IR Inten -- 0.7876 9.8747 0.6462 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.04 2 6 -0.03 -0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.04 3 6 0.16 -0.01 -0.01 -0.02 0.03 -0.06 0.02 0.03 -0.05 4 6 -0.08 0.00 0.03 0.00 0.02 0.01 -0.01 0.01 0.01 5 6 0.08 0.00 -0.03 0.00 -0.02 0.01 0.01 0.01 -0.01 6 6 -0.16 -0.01 0.01 -0.02 -0.03 -0.06 -0.02 0.03 0.05 7 1 -0.04 0.00 -0.01 -0.05 -0.24 0.18 0.00 -0.06 0.03 8 1 0.04 0.00 0.01 -0.05 0.24 0.18 0.00 -0.06 -0.03 9 1 -0.50 0.01 0.18 -0.16 0.03 0.04 -0.31 0.02 -0.09 10 1 -0.08 -0.02 0.05 0.05 0.10 -0.01 0.01 0.03 -0.02 11 1 0.08 -0.02 -0.05 0.05 -0.10 -0.01 -0.01 0.03 0.02 12 1 0.50 0.01 -0.18 -0.16 -0.03 0.04 0.31 0.02 0.09 13 1 -0.08 0.11 0.01 -0.09 0.03 0.01 0.06 -0.06 -0.02 14 1 0.08 0.11 -0.01 -0.09 -0.03 0.01 -0.06 -0.06 0.02 15 6 0.00 0.04 0.00 -0.06 0.00 0.05 0.00 -0.01 0.00 16 6 -0.02 0.03 -0.02 0.09 -0.05 0.04 0.06 -0.10 0.08 17 6 0.02 0.03 0.02 0.09 0.05 0.04 -0.06 -0.10 -0.08 18 1 0.00 0.14 0.00 -0.05 0.00 0.03 0.00 -0.28 0.00 19 1 -0.32 -0.17 0.06 -0.57 -0.08 0.02 -0.11 0.51 -0.21 20 1 0.32 -0.17 -0.06 -0.57 0.08 0.02 0.11 0.51 0.21 21 1 0.00 0.00 0.00 -0.04 0.00 0.05 0.00 -0.10 0.00 22 8 -0.01 -0.03 0.03 0.03 0.05 -0.04 0.01 0.03 -0.01 23 8 0.01 -0.03 -0.03 0.03 -0.05 -0.04 -0.01 0.03 0.01 40 41 42 A A A Frequencies -- 1232.2918 1234.3366 1266.0143 Red. masses -- 1.6117 1.8911 1.4280 Frc consts -- 1.4419 1.6976 1.3485 IR Inten -- 3.6881 3.3415 0.0054 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.05 -0.02 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.05 0.02 3 6 0.07 0.00 0.07 -0.01 -0.05 0.06 0.00 -0.01 0.12 4 6 -0.03 0.00 0.00 0.02 0.05 -0.02 0.02 -0.01 -0.03 5 6 0.03 0.00 0.00 0.02 -0.05 -0.02 -0.02 -0.01 0.03 6 6 -0.07 0.00 -0.07 -0.01 0.05 0.06 0.00 -0.01 -0.12 7 1 -0.02 -0.03 0.04 0.02 0.22 -0.17 -0.03 -0.34 0.27 8 1 0.02 -0.03 -0.04 0.02 -0.22 -0.17 0.03 -0.34 -0.27 9 1 -0.16 -0.01 -0.23 0.21 -0.03 0.21 0.00 -0.03 -0.39 10 1 -0.04 -0.05 0.01 -0.15 -0.18 0.10 -0.08 0.01 0.13 11 1 0.04 -0.05 -0.01 -0.15 0.18 0.10 0.08 0.01 -0.13 12 1 0.16 -0.01 0.23 0.21 0.03 0.21 0.00 -0.03 0.39 13 1 -0.12 0.04 0.00 -0.03 0.06 0.01 -0.01 0.08 0.05 14 1 0.12 0.04 0.00 -0.03 -0.06 0.01 0.01 0.08 -0.05 15 6 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 16 6 -0.08 -0.01 -0.05 -0.02 0.16 -0.01 0.00 -0.01 -0.02 17 6 0.08 -0.01 0.05 -0.02 -0.16 -0.01 0.00 -0.01 0.02 18 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 0.20 0.00 19 1 0.50 0.05 -0.03 -0.42 -0.17 0.10 -0.26 0.04 -0.04 20 1 -0.50 0.05 0.03 -0.42 0.17 0.10 0.26 0.04 0.04 21 1 0.00 -0.31 0.00 0.04 0.00 -0.13 0.00 0.18 0.00 22 8 0.04 0.03 -0.05 0.02 0.03 -0.03 -0.02 -0.01 0.02 23 8 -0.04 0.03 0.05 0.02 -0.03 -0.03 0.02 -0.01 -0.02 43 44 45 A A A Frequencies -- 1269.8652 1284.4811 1290.7345 Red. masses -- 1.6494 1.1249 1.1238 Frc consts -- 1.5671 1.0935 1.1031 IR Inten -- 9.3141 19.1569 3.7899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 -0.02 0.02 0.00 0.00 0.01 2 6 -0.01 0.00 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.01 3 6 0.10 -0.01 0.07 0.02 0.01 0.00 0.00 0.00 -0.02 4 6 0.00 0.09 -0.02 0.04 -0.03 -0.02 -0.01 0.01 0.01 5 6 0.00 -0.09 -0.02 -0.04 -0.03 0.02 -0.01 -0.01 0.01 6 6 0.10 0.01 0.07 -0.02 0.01 0.00 0.00 0.00 -0.02 7 1 0.05 0.09 -0.08 0.00 0.10 -0.07 -0.01 -0.03 0.03 8 1 0.05 -0.09 -0.08 0.00 0.10 0.07 -0.01 0.03 0.03 9 1 -0.43 -0.01 -0.14 -0.01 0.01 0.02 -0.02 0.00 0.03 10 1 -0.25 -0.30 0.13 -0.18 0.17 0.42 0.02 -0.07 -0.09 11 1 -0.25 0.30 0.13 0.18 0.17 -0.42 0.02 0.07 -0.09 12 1 -0.43 0.01 -0.14 0.01 0.01 -0.02 -0.02 0.00 0.03 13 1 -0.09 0.17 0.06 0.42 0.16 0.14 0.05 0.09 0.05 14 1 -0.09 -0.17 0.06 -0.42 0.16 -0.14 0.05 -0.09 0.05 15 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.00 0.05 16 6 -0.02 -0.07 -0.02 0.01 0.01 -0.01 0.02 -0.01 0.00 17 6 -0.02 0.07 -0.02 -0.01 0.01 0.01 0.02 0.01 0.00 18 1 -0.02 0.00 0.00 0.00 -0.14 0.00 0.70 0.00 -0.10 19 1 -0.10 0.14 -0.10 -0.01 -0.01 0.00 0.06 0.01 -0.01 20 1 -0.10 -0.14 -0.10 0.01 -0.01 0.00 0.06 -0.01 -0.01 21 1 -0.02 0.00 0.04 0.00 -0.15 0.00 0.12 0.00 -0.65 22 8 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 23 8 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 46 47 48 A A A Frequencies -- 1293.4343 1293.8520 1296.3773 Red. masses -- 1.6119 1.1328 1.6123 Frc consts -- 1.5888 1.1173 1.5964 IR Inten -- 6.5024 22.7858 0.2066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.08 0.00 0.00 -0.01 -0.01 -0.03 0.07 2 6 0.00 -0.05 -0.08 0.00 0.00 -0.01 0.01 -0.03 -0.07 3 6 0.02 0.02 0.04 0.00 0.01 0.03 -0.01 0.00 0.07 4 6 0.04 0.04 -0.02 0.04 -0.04 -0.02 0.04 0.07 -0.03 5 6 -0.04 0.04 0.02 0.04 0.04 -0.02 -0.04 0.07 0.03 6 6 -0.02 0.02 -0.04 0.00 -0.01 0.03 0.01 0.00 -0.07 7 1 0.01 0.26 -0.17 0.01 0.03 -0.03 0.01 0.14 -0.08 8 1 -0.01 0.26 0.17 0.01 -0.03 -0.03 -0.01 0.14 0.08 9 1 -0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 -0.04 10 1 -0.12 -0.19 0.07 -0.12 0.26 0.39 -0.13 -0.33 -0.04 11 1 0.12 -0.19 -0.07 -0.12 -0.26 0.39 0.13 -0.33 0.04 12 1 0.14 0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 0.04 13 1 0.07 -0.14 -0.04 -0.34 -0.28 -0.17 -0.05 -0.28 -0.11 14 1 -0.07 -0.14 0.04 -0.34 0.28 -0.17 0.05 -0.28 0.11 15 6 0.00 -0.10 0.00 -0.02 0.00 0.01 0.00 0.09 0.00 16 6 -0.06 -0.04 0.02 0.01 -0.01 -0.01 0.06 0.02 -0.02 17 6 0.06 -0.04 -0.02 0.01 0.01 -0.01 -0.06 0.02 0.02 18 1 0.00 0.47 0.00 0.18 0.00 -0.03 0.00 -0.35 0.00 19 1 0.07 0.15 -0.07 -0.03 0.05 -0.03 -0.29 -0.04 0.01 20 1 -0.07 0.15 0.07 -0.03 -0.05 -0.03 0.29 -0.04 -0.01 21 1 0.00 0.52 0.00 0.03 0.00 -0.16 0.00 -0.39 0.00 22 8 -0.04 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 23 8 0.04 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 49 50 51 A A A Frequencies -- 1312.0939 1332.5381 1746.0174 Red. masses -- 1.7614 1.7888 8.3661 Frc consts -- 1.7866 1.8715 15.0269 IR Inten -- 19.8145 16.7207 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 0.57 -0.05 2 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 -0.57 -0.05 3 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 0.04 0.00 4 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 -0.01 0.00 5 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 0.01 0.00 6 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 -0.04 0.00 7 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 -0.03 0.15 0.29 8 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 -0.03 -0.15 0.29 9 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 -0.02 -0.01 0.24 10 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 0.01 0.00 11 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 -0.01 0.00 12 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 -0.02 0.01 0.24 13 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 0.01 -0.01 0.00 14 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 0.01 0.01 0.00 15 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 -0.01 0.00 17 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 0.01 0.00 18 1 0.07 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 19 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 -0.01 0.01 -0.01 20 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 -0.01 -0.01 -0.01 21 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 22 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.3573 2666.6078 2688.6563 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5435 4.5299 4.6514 IR Inten -- 22.5396 0.1319 66.6652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.00 0.05 -0.03 0.00 -0.06 5 6 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.03 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 -0.40 0.18 -0.24 0.39 -0.18 0.23 11 1 0.00 0.00 0.00 0.40 0.18 0.24 0.39 0.18 0.23 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 -0.08 -0.19 0.46 -0.07 -0.19 0.46 14 1 0.00 0.00 0.00 0.08 -0.19 -0.46 -0.07 0.19 0.46 15 6 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.03 -0.06 20 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.03 -0.06 21 1 0.48 0.00 0.08 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2695.5687 2702.2297 2705.1010 Red. masses -- 1.0673 1.0617 1.0493 Frc consts -- 4.5693 4.5675 4.5238 IR Inten -- 17.4670 70.2776 40.8676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 10 1 0.02 -0.01 0.01 -0.04 0.02 -0.02 0.02 -0.01 0.01 11 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.02 0.02 0.01 0.01 12 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 13 1 0.00 0.01 -0.01 0.01 0.01 -0.03 0.00 0.00 0.01 14 1 0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.05 0.00 0.02 16 6 0.00 -0.03 -0.04 0.00 0.02 0.04 0.00 -0.01 -0.02 17 6 0.00 -0.03 0.04 0.00 -0.02 0.04 0.00 0.01 -0.02 18 1 0.00 0.00 0.00 -0.05 0.00 -0.23 -0.09 0.00 -0.43 19 1 -0.03 0.28 0.64 0.02 -0.25 -0.57 -0.01 0.12 0.28 20 1 0.03 0.28 -0.64 0.02 0.25 -0.57 -0.01 -0.12 0.28 21 1 0.00 0.00 0.00 0.37 0.00 0.09 0.76 0.00 0.18 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2717.5416 2718.9942 2748.0756 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6806 IR Inten -- 97.7803 1.2217 27.2795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 6 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 0.00 0.00 7 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 8 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 9 1 0.01 0.70 -0.03 0.01 0.69 -0.03 0.00 -0.04 0.00 10 1 0.02 -0.01 0.01 0.03 -0.02 0.02 0.39 -0.17 0.27 11 1 -0.02 -0.01 -0.01 0.03 0.02 0.02 -0.39 -0.17 -0.27 12 1 -0.01 0.70 0.03 0.01 -0.69 -0.03 0.00 -0.04 0.00 13 1 0.00 -0.01 0.03 0.00 0.02 -0.04 -0.05 -0.17 0.46 14 1 0.00 -0.01 -0.03 0.00 -0.02 -0.04 0.05 -0.17 -0.46 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.02 0.04 0.00 0.04 0.08 0.00 0.00 -0.01 20 1 0.00 0.02 -0.04 0.00 -0.04 0.08 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7224 2765.9749 2778.5927 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8299 4.9338 IR Inten -- 55.9935 93.7811 73.7340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.02 0.03 -0.05 0.42 0.56 -0.05 0.42 0.56 8 1 0.00 -0.02 0.03 0.05 0.42 -0.56 -0.05 -0.42 0.56 9 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 10 1 -0.39 0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 0.01 11 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 12 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 13 1 -0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 14 1 -0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.339251543.634341699.88904 X 0.99970 0.00000 -0.02439 Y 0.00000 1.00000 0.00000 Z 0.02439 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): 2.02703 1.16915 1.06168 Zero-point vibrational energy 485025.3 (Joules/Mol) 115.92382 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.66 266.11 322.38 343.50 456.85 (Kelvin) 507.14 540.92 657.92 759.25 847.75 894.40 992.71 1084.63 1132.37 1201.17 1285.76 1312.82 1330.45 1373.55 1389.45 1390.14 1422.52 1439.22 1488.89 1510.46 1528.08 1536.55 1556.51 1563.34 1595.47 1604.62 1605.10 1646.60 1648.10 1663.33 1703.52 1719.28 1746.94 1750.22 1772.99 1775.93 1821.51 1827.05 1848.08 1857.08 1860.96 1861.56 1865.20 1887.81 1917.22 2512.13 3827.66 3836.65 3868.37 3878.32 3887.90 3892.03 3909.93 3912.02 3953.86 3954.79 3979.62 3997.77 Zero-point correction= 0.184736 (Hartree/Particle) Thermal correction to Energy= 0.193007 Thermal correction to Enthalpy= 0.193951 Thermal correction to Gibbs Free Energy= 0.151864 Sum of electronic and zero-point Energies= 0.070679 Sum of electronic and thermal Energies= 0.078949 Sum of electronic and thermal Enthalpies= 0.079894 Sum of electronic and thermal Free Energies= 0.037807 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.113 34.987 88.579 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.336 29.025 18.374 Vibration 1 0.604 1.948 3.430 Vibration 2 0.631 1.860 2.278 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.812 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 0.140416D-69 -69.852582 -160.841514 Total V=0 0.131847D+16 15.120069 34.815246 Vib (Bot) 0.348122D-83 -83.458268 -192.169764 Vib (Bot) 1 0.202668D+01 0.306786 0.706401 Vib (Bot) 2 0.108405D+01 0.035049 0.080704 Vib (Bot) 3 0.881288D+00 -0.054882 -0.126371 Vib (Bot) 4 0.821755D+00 -0.085258 -0.196313 Vib (Bot) 5 0.592886D+00 -0.227029 -0.522754 Vib (Bot) 6 0.522588D+00 -0.281840 -0.648961 Vib (Bot) 7 0.482268D+00 -0.316711 -0.729254 Vib (Bot) 8 0.372794D+00 -0.428532 -0.986730 Vib (Bot) 9 0.303711D+00 -0.517539 -1.191678 Vib (Bot) 10 0.256229D+00 -0.591371 -1.361683 Vib (V=0) 0.326876D+02 1.514383 3.486997 Vib (V=0) 1 0.258745D+01 0.412872 0.950673 Vib (V=0) 2 0.169380D+01 0.228863 0.526976 Vib (V=0) 3 0.151325D+01 0.179910 0.414257 Vib (V=0) 4 0.146192D+01 0.164922 0.379747 Vib (V=0) 5 0.127557D+01 0.105705 0.243395 Vib (V=0) 6 0.122326D+01 0.087517 0.201516 Vib (V=0) 7 0.119468D+01 0.077252 0.177880 Vib (V=0) 8 0.112368D+01 0.050642 0.116608 Vib (V=0) 9 0.108501D+01 0.035435 0.081592 Vib (V=0) 10 0.106183D+01 0.026055 0.059994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547150D+06 5.738107 13.212479 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020520 0.000006207 0.000025315 2 6 -0.000020201 -0.000006256 0.000024989 3 6 -0.000031618 0.000005250 -0.000013455 4 6 0.000003109 0.000011560 0.000010516 5 6 0.000003027 -0.000011525 0.000010500 6 6 -0.000031512 -0.000005449 -0.000013568 7 1 -0.000001003 0.000000654 -0.000000059 8 1 -0.000001026 -0.000000574 0.000000089 9 1 -0.000001784 0.000002506 -0.000003076 10 1 -0.000003415 0.000001833 0.000001134 11 1 -0.000003349 -0.000001773 0.000001142 12 1 -0.000001702 -0.000002407 -0.000003059 13 1 0.000002499 0.000000412 0.000000896 14 1 0.000002565 -0.000000418 0.000000924 15 6 0.000122033 -0.000000140 0.000093379 16 6 -0.000056272 0.000036914 -0.000061144 17 6 -0.000056162 -0.000037079 -0.000060939 18 1 0.000033337 0.000000066 -0.000032251 19 1 0.000000118 -0.000013122 0.000023928 20 1 0.000000046 0.000013116 0.000023958 21 1 -0.000028865 0.000000013 0.000038322 22 8 0.000045383 -0.000050009 -0.000033853 23 8 0.000045314 0.000050221 -0.000033687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122033 RMS 0.000030136 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105523 RMS 0.000020255 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 0.00587 0.01010 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 0.04772 0.04967 0.05628 Eigenvalues --- 0.05809 0.06162 0.06204 0.06533 0.07039 Eigenvalues --- 0.07178 0.07192 0.07645 0.07919 0.08494 Eigenvalues --- 0.09004 0.09541 0.09741 0.09753 0.10041 Eigenvalues --- 0.14219 0.16119 0.18080 0.22181 0.23160 Eigenvalues --- 0.23588 0.24649 0.25110 0.25210 0.25389 Eigenvalues --- 0.25393 0.25538 0.25612 0.25892 0.26697 Eigenvalues --- 0.27423 0.28020 0.29416 0.30043 0.30078 Eigenvalues --- 0.30581 0.31569 0.33300 0.33949 0.34247 Eigenvalues --- 0.42132 0.46296 0.64207 Angle between quadratic step and forces= 65.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019212 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00000 0.00000 -0.00001 -0.00001 2.53482 R2 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R3 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R4 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R5 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R6 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R7 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R8 2.93523 0.00005 0.00000 0.00007 0.00007 2.93529 R9 2.92251 0.00001 0.00000 0.00004 0.00004 2.92255 R10 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R11 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R12 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R13 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R14 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93523 0.00005 0.00000 0.00007 0.00007 2.93529 R17 2.07704 -0.00004 0.00000 -0.00018 -0.00018 2.07685 R18 2.07546 -0.00004 0.00000 -0.00019 -0.00019 2.07526 R19 2.72092 0.00008 0.00000 0.00020 0.00020 2.72112 R20 2.72092 0.00008 0.00000 0.00020 0.00020 2.72112 R21 2.94547 0.00003 0.00000 0.00008 0.00008 2.94554 R22 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R23 2.72870 0.00011 0.00000 0.00022 0.00022 2.72893 R24 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R25 2.72870 0.00011 0.00000 0.00022 0.00022 2.72893 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A3 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A4 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A5 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A6 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A7 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A8 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A9 1.90120 0.00002 0.00000 0.00017 0.00017 1.90137 A10 1.94970 0.00000 0.00000 -0.00001 -0.00001 1.94969 A11 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A12 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A13 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A14 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A15 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A16 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A17 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A18 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A19 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A20 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A21 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A22 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A23 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A24 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A25 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A26 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A27 1.90120 0.00002 0.00000 0.00018 0.00018 1.90137 A28 1.94969 0.00000 0.00000 -0.00001 -0.00001 1.94969 A29 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A30 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A31 2.02534 -0.00003 0.00000 -0.00029 -0.00029 2.02505 A32 1.91522 0.00002 0.00000 0.00014 0.00014 1.91536 A33 1.91523 0.00002 0.00000 0.00014 0.00014 1.91536 A34 1.87252 0.00002 0.00000 0.00014 0.00014 1.87265 A35 1.87252 0.00002 0.00000 0.00014 0.00014 1.87265 A36 1.85505 -0.00006 0.00000 -0.00026 -0.00026 1.85478 A37 1.91425 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A38 1.95560 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A39 1.94885 0.00003 0.00000 0.00031 0.00031 1.94916 A40 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A41 1.83189 -0.00001 0.00000 -0.00006 -0.00006 1.83183 A42 1.81350 -0.00001 0.00000 -0.00013 -0.00013 1.81336 A43 1.91425 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A44 1.95561 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A45 1.94885 0.00003 0.00000 0.00031 0.00031 1.94916 A46 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A47 1.83189 -0.00001 0.00000 -0.00006 -0.00006 1.83183 A48 1.81350 -0.00001 0.00000 -0.00014 -0.00014 1.81336 A49 1.90012 0.00004 0.00000 0.00003 0.00003 1.90015 A50 1.90012 0.00004 0.00000 0.00003 0.00003 1.90015 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14140 0.00000 0.00000 -0.00006 -0.00006 -3.14146 D3 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00626 -0.00001 0.00000 -0.00010 -0.00010 -1.00636 D6 3.12909 0.00000 0.00000 -0.00002 -0.00002 3.12907 D7 0.98950 0.00000 0.00000 -0.00010 -0.00010 0.98939 D8 2.13551 -0.00001 0.00000 -0.00016 -0.00016 2.13535 D9 -0.01233 0.00000 0.00000 -0.00007 -0.00007 -0.01240 D10 -2.15192 0.00000 0.00000 -0.00016 -0.00016 -2.15208 D11 1.00626 0.00001 0.00000 0.00010 0.00010 1.00636 D12 -3.12909 0.00000 0.00000 0.00002 0.00002 -3.12907 D13 -0.98949 0.00000 0.00000 0.00010 0.00010 -0.98939 D14 -2.13551 0.00001 0.00000 0.00016 0.00016 -2.13535 D15 0.01233 0.00000 0.00000 0.00007 0.00007 0.01240 D16 2.15192 0.00000 0.00000 0.00016 0.00016 2.15208 D17 -0.95547 -0.00001 0.00000 -0.00009 -0.00009 -0.95556 D18 1.15809 -0.00001 0.00000 -0.00007 -0.00007 1.15803 D19 -3.09393 -0.00001 0.00000 -0.00005 -0.00005 -3.09398 D20 -3.10878 0.00000 0.00000 -0.00002 -0.00002 -3.10880 D21 -0.99522 0.00000 0.00000 0.00000 0.00000 -0.99521 D22 1.03594 0.00000 0.00000 0.00002 0.00002 1.03596 D23 1.07408 0.00001 0.00000 0.00004 0.00004 1.07412 D24 -3.09554 0.00001 0.00000 0.00006 0.00006 -3.09548 D25 -1.06438 0.00001 0.00000 0.00008 0.00008 -1.06430 D26 0.93850 -0.00001 0.00000 -0.00010 -0.00010 0.93841 D27 -3.11078 -0.00001 0.00000 -0.00019 -0.00019 -3.11097 D28 -1.08456 -0.00001 0.00000 -0.00020 -0.00020 -1.08476 D29 -1.07152 0.00000 0.00000 -0.00003 -0.00003 -1.07155 D30 1.16239 0.00000 0.00000 -0.00013 -0.00013 1.16226 D31 -3.09458 0.00000 0.00000 -0.00013 -0.00013 -3.09471 D32 3.09683 0.00000 0.00000 0.00001 0.00001 3.09684 D33 -0.95245 0.00000 0.00000 -0.00008 -0.00008 -0.95253 D34 1.07376 0.00000 0.00000 -0.00009 -0.00009 1.07368 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10272 0.00000 0.00000 0.00003 0.00003 2.10274 D37 -2.13353 0.00000 0.00000 0.00003 0.00003 -2.13351 D38 -2.10271 0.00000 0.00000 -0.00003 -0.00003 -2.10274 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04694 0.00000 0.00000 -0.00001 -0.00001 2.04694 D41 2.13354 0.00000 0.00000 -0.00003 -0.00003 2.13351 D42 -2.04693 0.00000 0.00000 0.00000 0.00000 -2.04694 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95547 0.00001 0.00000 0.00010 0.00010 0.95556 D45 3.10878 0.00000 0.00000 0.00002 0.00002 3.10880 D46 -1.07408 -0.00001 0.00000 -0.00004 -0.00004 -1.07412 D47 -1.15810 0.00001 0.00000 0.00008 0.00008 -1.15803 D48 0.99521 0.00000 0.00000 0.00000 0.00000 0.99521 D49 3.09554 -0.00001 0.00000 -0.00006 -0.00006 3.09548 D50 3.09393 0.00001 0.00000 0.00006 0.00006 3.09398 D51 -1.03595 0.00000 0.00000 -0.00001 -0.00001 -1.03596 D52 1.06438 -0.00001 0.00000 -0.00007 -0.00007 1.06430 D53 -0.93851 0.00001 0.00000 0.00010 0.00010 -0.93841 D54 3.11077 0.00001 0.00000 0.00020 0.00020 3.11097 D55 1.08456 0.00001 0.00000 0.00020 0.00020 1.08476 D56 1.07152 0.00000 0.00000 0.00003 0.00003 1.07155 D57 -1.16239 0.00000 0.00000 0.00013 0.00013 -1.16226 D58 3.09458 0.00000 0.00000 0.00013 0.00013 3.09471 D59 -3.09683 0.00000 0.00000 -0.00001 -0.00001 -3.09684 D60 0.95244 0.00000 0.00000 0.00009 0.00009 0.95253 D61 -1.07377 0.00000 0.00000 0.00009 0.00009 -1.07368 D62 1.64398 0.00000 0.00000 -0.00053 -0.00053 1.64345 D63 -2.42471 0.00000 0.00000 -0.00072 -0.00072 -2.42543 D64 -0.42580 0.00001 0.00000 -0.00062 -0.00062 -0.42642 D65 -1.64397 0.00000 0.00000 0.00053 0.00053 -1.64345 D66 2.42472 0.00000 0.00000 0.00071 0.00071 2.42543 D67 0.42580 -0.00001 0.00000 0.00062 0.00062 0.42642 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21233 -0.00001 0.00000 -0.00012 -0.00012 2.21221 D70 -2.09590 -0.00003 0.00000 -0.00033 -0.00033 -2.09623 D71 -2.21232 0.00001 0.00000 0.00011 0.00011 -2.21221 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97496 -0.00002 0.00000 -0.00022 -0.00022 1.97474 D74 2.09591 0.00003 0.00000 0.00032 0.00032 2.09623 D75 -1.97495 0.00002 0.00000 0.00021 0.00021 -1.97474 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 1.81341 0.00000 0.00000 -0.00030 -0.00030 1.81311 D78 -0.25935 0.00000 0.00000 -0.00040 -0.00040 -0.25975 D79 -2.35864 0.00000 0.00000 -0.00028 -0.00028 -2.35891 D80 -1.81342 0.00000 0.00000 0.00031 0.00031 -1.81311 D81 0.25934 0.00000 0.00000 0.00041 0.00041 0.25975 D82 2.35863 0.00000 0.00000 0.00029 0.00029 2.35891 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000836 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.141706D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5143 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5533 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.5465 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1044 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1027 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5545 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1044 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1027 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5533 -DE/DX = 0.0001 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0983 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4398 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4398 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5587 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1061 -DE/DX = 0.0 ! ! R23 R(16,23) 1.444 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.1061 -DE/DX = 0.0 ! ! R25 R(17,22) 1.444 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.6539 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.3393 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.0067 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6539 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.3393 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0067 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2819 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.2189 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.9306 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.7093 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0217 -DE/DX = 0.0 ! ! A12 A(9,3,16) 110.4248 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.236 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.3541 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.268 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.8302 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.1817 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.2681 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8302 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2361 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.354 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.1817 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.282 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.2189 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.9305 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.7092 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0217 -DE/DX = 0.0 ! ! A30 A(12,6,17) 110.4249 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.0434 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.7343 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.7344 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.2873 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.2872 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.2863 -DE/DX = -0.0001 ! ! A37 A(3,16,17) 109.6782 -DE/DX = 0.0 ! ! A38 A(3,16,19) 112.0479 -DE/DX = 0.0 ! ! A39 A(3,16,23) 111.6608 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.2569 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9594 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9059 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.6782 -DE/DX = 0.0 ! ! A44 A(6,17,20) 112.048 -DE/DX = 0.0 ! ! A45 A(6,17,22) 111.6606 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.2568 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9595 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9059 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.869 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9891 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9891 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.6545 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2837 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 56.6939 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.3555 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.7062 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -123.2961 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.6546 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.2836 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -56.6938 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.3555 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.7063 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 123.2961 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7446 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.3539 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -177.2692 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.1202 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.0217 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 59.3551 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.54 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -177.3615 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -60.9846 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 53.7722 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -178.2344 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.1408 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -61.3935 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 66.5999 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -177.3066 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 177.4353 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -54.5713 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 61.5222 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.4768 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -122.2423 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.4763 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0003 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 117.2811 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 122.2428 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -117.2806 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0003 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7443 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.12 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.5403 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.3543 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.0214 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 177.3611 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 177.2689 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -59.3554 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 60.9843 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -53.7725 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 178.2341 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 62.1405 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 61.3933 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -66.6001 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 177.3063 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -177.4355 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 54.5711 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -61.5225 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 94.193 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -138.9258 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -24.3965 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -94.1927 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 138.926 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 24.3967 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0002 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 126.757 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -120.0863 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -126.7565 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0003 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.157 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 120.0868 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.1564 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0003 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 103.9009 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -14.8596 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -135.1399 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -103.9014 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 14.859 -DE/DX = 0.0 ! ! 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NY Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 16:46:22 2017.