Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10168. 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 20-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\prod_opt_b 3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------- prod_opt_b3lyp -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60423 -0.07553 0. C -0.60421 -1.41688 -0.00005 C -0.48799 -2.04853 -1.37146 C -0.48804 0.55622 -1.37136 H -0.67769 0.56333 0.86542 H -0.67765 -2.05581 0.86532 H -0.50472 -3.15459 -1.32575 H -0.5048 1.66229 -1.32557 C 0.82491 0.02717 -2.01384 H 0.9356 0.41933 -3.03855 H 1.6894 0.40978 -1.4428 C 0.82494 -1.51938 -2.0139 H 1.68944 -1.902 -1.44289 H 0.93564 -1.91145 -3.03864 C -3.53861 -0.74621 -1.12276 C -1.64416 0.03318 -2.26719 C -1.64413 -1.52545 -2.26725 H -4.6028 -0.74622 -1.39679 H -1.62572 0.48746 -3.27556 H -1.62568 -1.97966 -3.27565 H -3.31751 -0.74624 -0.0455 O -2.93682 0.40616 -1.74265 O -2.93678 -1.89851 -1.74273 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(1,4) 1.5143 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,6) 1.0782 estimate D2E/DX2 ! ! R6 R(3,7) 1.1071 estimate D2E/DX2 ! ! R7 R(3,12) 1.5545 estimate D2E/DX2 ! ! R8 R(3,17) 1.5533 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,9) 1.5545 estimate D2E/DX2 ! ! R11 R(4,16) 1.5533 estimate D2E/DX2 ! ! R12 R(9,10) 1.1027 estimate D2E/DX2 ! ! R13 R(9,11) 1.1045 estimate D2E/DX2 ! ! R14 R(9,12) 1.5466 estimate D2E/DX2 ! ! R15 R(12,13) 1.1045 estimate D2E/DX2 ! ! R16 R(12,14) 1.1028 estimate D2E/DX2 ! ! R17 R(15,18) 1.0989 estimate D2E/DX2 ! ! R18 R(15,21) 1.0997 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(16,22) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,23) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6543 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.3389 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.0068 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6544 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.3388 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.0068 estimate D2E/DX2 ! ! A7 A(2,3,7) 112.2196 estimate D2E/DX2 ! ! A8 A(2,3,12) 107.2837 estimate D2E/DX2 ! ! A9 A(2,3,17) 108.9468 estimate D2E/DX2 ! ! A10 A(7,3,12) 111.7086 estimate D2E/DX2 ! ! A11 A(7,3,17) 110.4256 estimate D2E/DX2 ! ! A12 A(12,3,17) 106.0023 estimate D2E/DX2 ! ! A13 A(1,4,8) 112.2196 estimate D2E/DX2 ! ! A14 A(1,4,9) 107.2837 estimate D2E/DX2 ! ! A15 A(1,4,16) 108.9468 estimate D2E/DX2 ! ! A16 A(8,4,9) 111.7087 estimate D2E/DX2 ! ! A17 A(8,4,16) 110.4256 estimate D2E/DX2 ! ! A18 A(9,4,16) 106.0023 estimate D2E/DX2 ! ! A19 A(4,9,10) 110.3529 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.2386 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.899 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1816 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.8291 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2691 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.8991 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.2387 estimate D2E/DX2 ! ! A27 A(3,12,14) 110.3529 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.269 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.829 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.1816 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0388 estimate D2E/DX2 ! ! A32 A(18,15,22) 107.2963 estimate D2E/DX2 ! ! A33 A(18,15,23) 107.2963 estimate D2E/DX2 ! ! A34 A(21,15,22) 109.7327 estimate D2E/DX2 ! ! A35 A(21,15,23) 109.7327 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2758 estimate D2E/DX2 ! ! A37 A(4,16,17) 109.6785 estimate D2E/DX2 ! ! A38 A(4,16,19) 112.0281 estimate D2E/DX2 ! ! A39 A(4,16,22) 111.704 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2463 estimate D2E/DX2 ! ! A41 A(17,16,22) 104.9702 estimate D2E/DX2 ! ! A42 A(19,16,22) 103.8858 estimate D2E/DX2 ! ! A43 A(3,17,16) 109.6785 estimate D2E/DX2 ! ! A44 A(3,17,20) 112.0282 estimate D2E/DX2 ! ! A45 A(3,17,23) 111.704 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2462 estimate D2E/DX2 ! ! A47 A(16,17,23) 104.9702 estimate D2E/DX2 ! ! A48 A(20,17,23) 103.8858 estimate D2E/DX2 ! ! A49 A(15,22,16) 108.8882 estimate D2E/DX2 ! ! A50 A(15,23,17) 108.8882 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0001 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.9919 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 179.9918 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.2832 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -57.6542 estimate D2E/DX2 ! ! D7 D(2,1,4,16) 56.6805 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.7093 estimate D2E/DX2 ! ! D9 D(5,1,4,9) 122.3534 estimate D2E/DX2 ! ! D10 D(5,1,4,16) -123.312 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -179.2832 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.6542 estimate D2E/DX2 ! ! D13 D(1,2,3,17) -56.6805 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.7093 estimate D2E/DX2 ! ! D15 D(6,2,3,12) -122.3533 estimate D2E/DX2 ! ! D16 D(6,2,3,17) 123.3119 estimate D2E/DX2 ! ! D17 D(2,3,12,9) -54.7433 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 66.3574 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -177.265 estimate D2E/DX2 ! ! D20 D(7,3,12,9) -178.1206 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -57.0198 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 59.3578 estimate D2E/DX2 ! ! D23 D(17,3,12,9) 61.5513 estimate D2E/DX2 ! ! D24 D(17,3,12,13) -177.3479 estimate D2E/DX2 ! ! D25 D(17,3,12,14) -60.9703 estimate D2E/DX2 ! ! D26 D(2,3,17,16) 53.7604 estimate D2E/DX2 ! ! D27 D(2,3,17,20) -178.2752 estimate D2E/DX2 ! ! D28 D(2,3,17,23) -62.1916 estimate D2E/DX2 ! ! D29 D(7,3,17,16) 177.4358 estimate D2E/DX2 ! ! D30 D(7,3,17,20) -54.5999 estimate D2E/DX2 ! ! D31 D(7,3,17,23) 61.4837 estimate D2E/DX2 ! ! D32 D(12,3,17,16) -61.4052 estimate D2E/DX2 ! ! D33 D(12,3,17,20) 66.5591 estimate D2E/DX2 ! ! D34 D(12,3,17,23) -177.3573 estimate D2E/DX2 ! ! D35 D(1,4,9,10) 177.2651 estimate D2E/DX2 ! ! D36 D(1,4,9,11) -66.3574 estimate D2E/DX2 ! ! D37 D(1,4,9,12) 54.7434 estimate D2E/DX2 ! ! D38 D(8,4,9,10) -59.3575 estimate D2E/DX2 ! ! D39 D(8,4,9,11) 57.0199 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 178.1207 estimate D2E/DX2 ! ! D41 D(16,4,9,10) 60.9705 estimate D2E/DX2 ! ! D42 D(16,4,9,11) 177.348 estimate D2E/DX2 ! ! D43 D(16,4,9,12) -61.5512 estimate D2E/DX2 ! ! D44 D(1,4,16,17) -53.7602 estimate D2E/DX2 ! ! D45 D(1,4,16,19) 178.2754 estimate D2E/DX2 ! ! D46 D(1,4,16,22) 62.1919 estimate D2E/DX2 ! ! D47 D(8,4,16,17) -177.4356 estimate D2E/DX2 ! ! D48 D(8,4,16,19) 54.6001 estimate D2E/DX2 ! ! D49 D(8,4,16,22) -61.4835 estimate D2E/DX2 ! ! D50 D(9,4,16,17) 61.4054 estimate D2E/DX2 ! ! D51 D(9,4,16,19) -66.559 estimate D2E/DX2 ! ! D52 D(9,4,16,22) 177.3575 estimate D2E/DX2 ! ! D53 D(4,9,12,3) -0.0001 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -120.4799 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 122.2396 estimate D2E/DX2 ! ! D56 D(10,9,12,3) -122.2397 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.2805 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -0.0001 estimate D2E/DX2 ! ! D59 D(11,9,12,3) 120.4797 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -0.0002 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.2807 estimate D2E/DX2 ! ! D62 D(18,15,22,16) -138.8342 estimate D2E/DX2 ! ! D63 D(21,15,22,16) 94.2852 estimate D2E/DX2 ! ! D64 D(23,15,22,16) -24.2954 estimate D2E/DX2 ! ! D65 D(18,15,23,17) 138.8341 estimate D2E/DX2 ! ! D66 D(21,15,23,17) -94.2854 estimate D2E/DX2 ! ! D67 D(22,15,23,17) 24.2953 estimate D2E/DX2 ! ! D68 D(4,16,17,3) -0.0001 estimate D2E/DX2 ! ! D69 D(4,16,17,20) -126.7222 estimate D2E/DX2 ! ! D70 D(4,16,17,23) 120.1438 estimate D2E/DX2 ! ! D71 D(19,16,17,3) 126.7219 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0002 estimate D2E/DX2 ! ! D73 D(19,16,17,23) -113.1342 estimate D2E/DX2 ! ! D74 D(22,16,17,3) -120.1442 estimate D2E/DX2 ! ! D75 D(22,16,17,20) 113.1338 estimate D2E/DX2 ! ! D76 D(22,16,17,23) -0.0002 estimate D2E/DX2 ! ! D77 D(4,16,22,15) -103.9871 estimate D2E/DX2 ! ! D78 D(17,16,22,15) 14.8028 estimate D2E/DX2 ! ! D79 D(19,16,22,15) 135.0669 estimate D2E/DX2 ! ! D80 D(3,17,23,15) 103.9874 estimate D2E/DX2 ! ! D81 D(16,17,23,15) -14.8025 estimate D2E/DX2 ! ! D82 D(20,17,23,15) -135.0665 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.604230 -0.075529 0.000000 2 6 0 -0.604206 -1.416884 -0.000052 3 6 0 -0.487992 -2.048527 -1.371459 4 6 0 -0.488037 0.556224 -1.371359 5 1 0 -0.677695 0.563326 0.865421 6 1 0 -0.677648 -2.055809 0.865321 7 1 0 -0.504717 -3.154593 -1.325752 8 1 0 -0.504802 1.662285 -1.325567 9 6 0 0.824909 0.027171 -2.013843 10 1 0 0.935600 0.419330 -3.038546 11 1 0 1.689395 0.409778 -1.442799 12 6 0 0.824935 -1.519380 -2.013903 13 1 0 1.689436 -1.902001 -1.442891 14 1 0 0.935638 -1.911454 -3.038638 15 6 0 -3.538614 -0.746211 -1.122757 16 6 0 -1.644158 0.033179 -2.267192 17 6 0 -1.644132 -1.525455 -2.267250 18 1 0 -4.602801 -0.746220 -1.396792 19 1 0 -1.625721 0.487456 -3.275556 20 1 0 -1.625683 -1.979656 -3.275648 21 1 0 -3.317515 -0.746245 -0.045499 22 8 0 -2.936816 0.406155 -1.742653 23 8 0 -2.936776 -1.898513 -1.742734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341355 0.000000 3 C 2.405646 1.514343 0.000000 4 C 1.514344 2.405646 2.604751 0.000000 5 H 1.078187 2.162331 3.444038 2.244817 0.000000 6 H 2.162332 1.078188 2.244818 3.444039 2.619135 7 H 3.353827 2.187924 1.107136 3.711135 4.319037 8 H 2.187924 3.353827 3.711134 1.107135 2.457241 9 C 2.471548 2.860598 2.538678 1.554513 3.291723 10 H 3.442198 3.869771 3.300926 2.196587 4.226632 11 H 2.752800 3.267846 3.284717 2.183520 3.309769 12 C 2.860598 2.471547 1.554512 2.538679 3.858247 13 H 3.267849 2.752802 2.183521 3.284719 4.124252 14 H 3.869772 3.442198 2.196588 3.300925 4.895820 15 C 3.212632 3.212634 3.326285 3.326283 3.721908 16 C 2.496683 2.885153 2.544122 1.553290 3.320899 17 C 2.885152 2.496682 1.553289 2.544123 3.887240 18 H 4.288289 4.288290 4.316051 4.316050 4.715822 19 H 3.477019 3.924147 3.369158 2.219239 4.248788 20 H 3.924148 3.477018 2.219239 3.369160 4.951150 21 H 2.795326 2.795330 3.385308 3.385303 3.084380 22 O 2.951240 3.435287 3.487117 2.481310 3.454038 23 O 3.435282 2.951235 2.481309 3.487116 4.238699 6 7 8 9 10 6 H 0.000000 7 H 2.457241 0.000000 8 H 4.319038 4.816878 0.000000 9 C 3.858247 3.516390 2.217082 0.000000 10 H 4.895821 4.216764 2.560077 1.102750 0.000000 11 H 4.124249 4.187191 2.529233 1.104453 1.764853 12 C 3.291723 2.217081 3.516390 1.546551 2.195618 13 H 3.309771 2.529232 4.187192 2.189771 2.915984 14 H 4.226633 2.560077 4.216763 2.195617 2.330784 15 C 3.721912 3.878923 3.878917 4.520231 5.004730 16 C 3.887242 3.513762 2.199722 2.482038 2.720156 17 C 3.320899 2.199722 3.513762 2.927631 3.321461 18 H 4.715825 4.753904 4.753900 5.517148 5.893025 19 H 4.951152 4.280526 2.537546 2.794525 2.573165 20 H 4.248787 2.537545 4.280529 3.409532 3.517317 21 H 3.084388 3.918038 3.918028 4.651046 5.329717 22 O 4.238707 4.332186 2.768847 3.790481 4.083518 23 O 3.454034 2.768848 4.332183 4.234623 4.695404 11 12 13 14 15 11 H 0.000000 12 C 2.189772 0.000000 13 H 2.311779 1.104453 0.000000 14 H 2.915985 1.102751 1.764854 0.000000 15 C 5.363843 4.520231 5.363846 5.004730 0.000000 16 C 3.454566 2.927630 3.941731 3.321457 2.346517 17 C 3.941732 2.482038 3.454567 2.720156 2.346518 18 H 6.397670 5.517148 6.397672 5.893024 1.098904 19 H 3.788803 3.409527 4.478664 3.517309 3.132992 20 H 4.478669 2.794527 3.788805 2.573167 3.132991 21 H 5.325222 4.651048 5.325226 5.329719 1.099713 22 O 4.635920 4.234623 5.178769 4.695401 1.440271 23 O 5.178767 3.790481 4.635920 4.083519 1.440271 16 17 18 19 20 16 C 0.000000 17 C 1.558634 0.000000 18 H 3.180979 3.180979 0.000000 19 H 1.106122 2.251406 3.730243 0.000000 20 H 2.251406 1.106122 3.730241 2.467112 0.000000 21 H 2.888520 2.888521 1.864927 3.849345 3.849345 22 O 1.444028 2.382719 2.055017 2.018755 3.124298 23 O 2.382719 1.444028 2.055017 3.124301 2.018756 21 22 23 21 H 0.000000 22 O 2.086454 0.000000 23 O 2.086454 2.304668 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 0.602109 0.670674 1.470019 2 6 0 0.602110 -0.670681 1.470015 3 6 0 0.724297 -1.302375 0.099151 4 6 0 0.724295 1.302376 0.099157 5 1 0 0.524878 1.309561 2.335088 6 1 0 0.524882 -1.309574 2.335082 7 1 0 0.707354 -2.408439 0.144824 8 1 0 0.707349 2.408439 0.144836 9 6 0 2.040024 0.773278 -0.537572 10 1 0 2.155192 1.165398 -1.561796 11 1 0 2.902016 1.155891 0.037225 12 6 0 2.040024 -0.773273 -0.537577 13 1 0 2.902019 -1.155888 0.037216 14 1 0 2.155191 -1.165386 -1.561805 15 6 0 -2.327359 0.000000 0.334492 16 6 0 -0.427914 0.779318 -0.801693 17 6 0 -0.427914 -0.779316 -0.801695 18 1 0 -3.390340 -0.000001 0.055815 19 1 0 -0.405069 1.233558 -1.809984 20 1 0 -0.405072 -1.233554 -1.809987 21 1 0 -2.110963 0.000001 1.412704 22 8 0 -1.722843 1.152334 -0.282814 23 8 0 -1.722841 -1.152334 -0.282812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267733 1.1684984 1.0611350 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.137820327785 1.267389925033 2.777933284333 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.137820327785 1.267389925033 2.777933284333 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.137820327785 1.267389925033 2.777933284333 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.137820327785 1.267389925033 2.777933284333 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.137823718438 -1.267403674242 2.777926089429 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.137823718438 -1.267403674242 2.777926089429 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.137823718438 -1.267403674242 2.777926089429 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.137823718438 -1.267403674242 2.777926089429 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.368723385042 -2.461132691576 0.187368251356 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.368723385042 -2.461132691576 0.187368251356 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.368723385042 -2.461132691576 0.187368251356 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.368723385042 -2.461132691576 0.187368251356 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.368719842090 2.461133347129 0.187380388514 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.368719842090 2.461133347129 0.187380388514 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.368719842090 2.461133347129 0.187380388514 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.368719842090 2.461133347129 0.187380388514 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.991876554375 2.474711960675 4.412677294186 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.991876554375 2.474711960675 4.412677294186 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.991883422162 -2.474735898767 4.412666147985 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.991883422162 -2.474735898767 4.412666147985 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.336706145733 -4.551290888463 0.273678153248 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.336706145733 -4.551290888463 0.273678153248 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.336696223878 4.551289355156 0.273700722046 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.336696223878 4.551289355156 0.273700722046 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.855086006579 1.461283349151 -1.015864014957 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.855086006579 1.461283349151 -1.015864014957 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.855086006579 1.461283349151 -1.015864014957 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.855086006579 1.461283349151 -1.015864014957 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 4.072722131922 2.202283433060 -2.951367385869 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 4.072722131922 2.202283433060 -2.951367385869 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.484015306965 2.184317494961 0.070345404753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.484015306965 2.184317494961 0.070345404753 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.855086757762 -1.461274493990 -1.015872409738 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.855086757762 -1.461274493990 -1.015872409738 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.855086757762 -1.461274493990 -1.015872409738 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.855086757762 -1.461274493990 -1.015872409738 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.484020483976 -2.184311698906 0.070328504469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.484020483976 -2.184311698906 0.070328504469 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.072721039189 -2.202260005841 -2.951383023371 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 4.072721039189 -2.202260005841 -2.951383023371 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.398071563845 0.000000274522 0.632097751608 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.398071563845 0.000000274522 0.632097751608 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.398071563845 0.000000274522 0.632097751608 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.398071563845 0.000000274522 0.632097751608 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.808640609846 1.472696925305 -1.514980855133 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.808640609846 1.472696925305 -1.514980855133 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.808640609846 1.472696925305 -1.514980855133 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.808640609846 1.472696925305 -1.514980855133 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.808640257017 -1.472694478546 -1.514984651918 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.808640257017 -1.472694478546 -1.514984651918 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.808640257017 -1.472694478546 -1.514984651918 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.808640257017 -1.472694478546 -1.514984651918 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.406814615003 -0.000002018699 0.105475934571 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.406814615003 -0.000002018699 0.105475934571 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.765470393046 2.331087014420 -3.420373250880 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.765470393046 2.331087014420 -3.420373250880 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.765475794185 -2.331079008523 -3.420379652648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.765475794185 -2.331079008523 -3.420379652648 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -3.989142419352 0.000002230069 2.669624221830 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -3.989142419352 0.000002230069 2.669624221830 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.255700693696 2.177595496168 -0.534440202712 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.255700693696 2.177595496168 -0.534440202712 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.255700693696 2.177595496168 -0.534440202712 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.255700693696 2.177595496168 -0.534440202712 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.255697272373 -2.177595854401 -0.534436806198 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.255697272373 -2.177595854401 -0.534436806198 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.255697272373 -2.177595854401 -0.534436806198 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.255697272373 -2.177595854401 -0.534436806198 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3242314189 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580883513 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14341 -19.14341 -10.27084 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18902 -10.18417 Alpha occ. eigenvalues -- -10.18333 -1.06213 -0.97497 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74898 -0.74083 -0.63563 -0.60866 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52567 -0.49640 -0.49606 -0.47689 Alpha occ. eigenvalues -- -0.46104 -0.43033 -0.42454 -0.41245 -0.39978 Alpha occ. eigenvalues -- -0.38817 -0.38000 -0.37525 -0.34913 -0.34164 Alpha occ. eigenvalues -- -0.31703 -0.30652 -0.30442 -0.26326 -0.25403 Alpha occ. eigenvalues -- -0.23235 Alpha virt. eigenvalues -- 0.01468 0.07639 0.09035 0.11844 0.12077 Alpha virt. eigenvalues -- 0.13778 0.13863 0.14086 0.15927 0.16032 Alpha virt. eigenvalues -- 0.16431 0.18113 0.18331 0.19331 0.20293 Alpha virt. eigenvalues -- 0.20967 0.22028 0.22515 0.23252 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28705 0.30589 0.34318 0.40802 Alpha virt. eigenvalues -- 0.41241 0.48272 0.50675 0.52664 0.53342 Alpha virt. eigenvalues -- 0.53511 0.56044 0.56511 0.58060 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61546 0.63617 0.64232 0.65557 Alpha virt. eigenvalues -- 0.68553 0.68664 0.70677 0.73107 0.74867 Alpha virt. eigenvalues -- 0.79250 0.80391 0.81909 0.82142 0.84062 Alpha virt. eigenvalues -- 0.84230 0.85033 0.85248 0.85973 0.86771 Alpha virt. eigenvalues -- 0.88533 0.89105 0.90073 0.91519 0.93324 Alpha virt. eigenvalues -- 0.94717 0.95287 0.97204 0.98271 1.01668 Alpha virt. eigenvalues -- 1.06267 1.10863 1.11564 1.14425 1.17304 Alpha virt. eigenvalues -- 1.19073 1.21368 1.26268 1.28326 1.30324 Alpha virt. eigenvalues -- 1.39399 1.39412 1.47838 1.49006 1.50907 Alpha virt. eigenvalues -- 1.58492 1.62197 1.64351 1.68466 1.70449 Alpha virt. eigenvalues -- 1.70814 1.71069 1.74884 1.75290 1.76006 Alpha virt. eigenvalues -- 1.80423 1.82676 1.83050 1.86329 1.86749 Alpha virt. eigenvalues -- 1.92177 1.95441 1.96234 1.96547 1.98437 Alpha virt. eigenvalues -- 2.02636 2.03306 2.05960 2.06031 2.10103 Alpha virt. eigenvalues -- 2.10362 2.13483 2.20944 2.21951 2.22758 Alpha virt. eigenvalues -- 2.24036 2.27063 2.28974 2.30037 2.36046 Alpha virt. eigenvalues -- 2.39337 2.40485 2.43587 2.43838 2.46783 Alpha virt. eigenvalues -- 2.47801 2.54198 2.59407 2.61405 2.65754 Alpha virt. eigenvalues -- 2.66277 2.69368 2.69570 2.70079 2.74804 Alpha virt. eigenvalues -- 2.77567 2.84213 2.86888 2.89192 2.92692 Alpha virt. eigenvalues -- 2.97424 3.13484 4.00048 4.17343 4.18038 Alpha virt. eigenvalues -- 4.26847 4.30004 4.42923 4.43133 4.56418 Alpha virt. eigenvalues -- 4.56631 4.71887 4.98220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14341 -19.14341 -10.27084 -10.23984 -10.23966 1 1 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 2 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 3 2PX -0.00003 -0.00002 0.00006 0.00001 0.00004 4 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 6 3S -0.00017 0.00024 0.00100 -0.00004 -0.00294 7 3PX 0.00003 -0.00003 -0.00004 0.00002 0.00005 8 3PY 0.00007 -0.00007 0.00010 -0.00043 0.00226 9 3PZ 0.00004 -0.00019 -0.00052 -0.00039 0.00102 10 4XX 0.00004 -0.00001 -0.00011 -0.00009 0.00016 11 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 12 4ZZ 0.00003 0.00000 -0.00002 -0.00008 0.00015 13 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 14 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 16 2 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 17 2S -0.00001 -0.00006 -0.00013 -0.00027 -0.00058 18 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00004 19 2PY 0.00001 -0.00004 -0.00004 -0.00007 0.00006 20 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 21 3S 0.00017 0.00024 0.00100 -0.00004 0.00294 22 3PX -0.00003 -0.00003 -0.00004 0.00002 -0.00005 23 3PY 0.00007 0.00007 -0.00010 0.00043 0.00226 24 3PZ -0.00004 -0.00019 -0.00052 -0.00039 -0.00102 25 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 26 4YY -0.00004 0.00000 -0.00005 -0.00009 -0.00020 27 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 28 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 29 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 30 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 31 3 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 32 2S -0.00006 0.00007 0.00020 -0.00023 -0.00047 33 2PX 0.00005 -0.00005 0.00003 0.00007 -0.00021 34 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 35 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 36 3S -0.00014 -0.00003 -0.00135 0.00342 0.00606 37 3PX -0.00022 0.00033 0.00021 -0.00181 -0.00276 38 3PY 0.00002 -0.00016 -0.00074 0.00048 0.00162 39 3PZ 0.00008 -0.00025 -0.00046 -0.00055 -0.00019 40 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 41 4YY -0.00003 0.00001 0.00002 -0.00012 -0.00021 42 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 43 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00008 44 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 46 4 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 47 2S 0.00006 0.00007 0.00020 -0.00023 0.00047 48 2PX -0.00005 -0.00005 0.00003 0.00007 0.00021 49 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 50 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 51 3S 0.00014 -0.00004 -0.00135 0.00342 -0.00606 52 3PX 0.00022 0.00033 0.00021 -0.00181 0.00276 53 3PY 0.00003 0.00016 0.00074 -0.00048 0.00162 54 3PZ -0.00008 -0.00025 -0.00046 -0.00055 0.00019 55 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 56 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 57 4ZZ 0.00001 0.00002 0.00004 -0.00025 0.00026 58 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00008 59 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 61 5 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 62 2S 0.00001 0.00009 0.00000 0.00027 -0.00062 63 6 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 64 2S -0.00001 0.00009 0.00000 0.00027 0.00062 65 7 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 66 2S 0.00003 -0.00006 -0.00021 0.00004 0.00002 67 8 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 68 2S -0.00003 -0.00006 -0.00021 0.00004 -0.00002 69 9 C 1S 0.00002 0.00002 -0.00001 -0.00007 0.00007 70 2S 0.00011 0.00009 -0.00005 -0.00016 0.00019 71 2PX -0.00003 -0.00003 0.00000 0.00010 -0.00014 72 2PY 0.00001 -0.00002 0.00002 0.00002 0.00004 73 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 74 3S -0.00067 -0.00047 0.00020 0.00045 -0.00043 75 3PX 0.00044 0.00025 -0.00024 -0.00041 0.00083 76 3PY 0.00008 -0.00007 -0.00011 0.00009 -0.00040 77 3PZ 0.00012 0.00002 -0.00002 -0.00040 0.00080 78 4XX 0.00001 0.00002 0.00003 0.00001 0.00000 79 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 80 4ZZ 0.00003 0.00005 -0.00001 -0.00005 0.00008 81 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 82 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 83 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 84 10 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00010 85 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 86 11 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 87 2S -0.00013 -0.00006 0.00009 0.00041 -0.00059 88 12 C 1S -0.00002 0.00002 -0.00001 -0.00007 -0.00007 89 2S -0.00011 0.00010 -0.00005 -0.00016 -0.00019 90 2PX 0.00003 -0.00003 0.00000 0.00010 0.00014 91 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 92 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 93 3S 0.00066 -0.00049 0.00020 0.00045 0.00043 94 3PX -0.00043 0.00026 -0.00024 -0.00041 -0.00083 95 3PY 0.00008 0.00007 0.00011 -0.00009 -0.00040 96 3PZ -0.00012 0.00002 -0.00002 -0.00040 -0.00080 97 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 98 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 99 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 100 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 101 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00005 102 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 104 2S 0.00013 -0.00006 0.00009 0.00041 0.00059 105 14 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 106 2S -0.00004 0.00004 0.00000 -0.00036 -0.00049 107 15 C 1S 0.00000 0.00003 0.99308 0.00008 0.00000 108 2S 0.00000 0.00033 0.04860 -0.00070 0.00000 109 2PX 0.00000 0.00017 0.00070 -0.00006 0.00000 110 2PY 0.00041 0.00000 0.00000 0.00000 0.00018 111 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00003 -0.00294 -0.01440 0.00286 0.00000 113 3PX -0.00001 -0.00057 -0.00115 0.00175 0.00000 114 3PY -0.00110 0.00001 0.00000 0.00000 0.00002 115 3PZ 0.00001 0.00078 0.00023 -0.00023 0.00000 116 4XX 0.00000 0.00012 -0.00870 0.00004 0.00000 117 4YY 0.00000 0.00041 -0.00876 -0.00007 0.00000 118 4ZZ 0.00000 0.00013 -0.00873 -0.00012 0.00000 119 4XY 0.00014 0.00000 0.00000 0.00000 0.00001 120 4XZ 0.00000 -0.00009 0.00003 -0.00019 0.00000 121 4YZ -0.00018 0.00000 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 0.00000 -0.00021 0.70226 -0.70257 123 2S 0.00009 0.00014 -0.00042 0.03506 -0.03644 124 2PX -0.00024 -0.00019 0.00001 -0.00037 0.00025 125 2PY 0.00009 0.00009 0.00015 -0.00010 -0.00003 126 2PZ 0.00010 0.00006 -0.00003 0.00039 -0.00046 127 3S -0.00155 -0.00110 0.00126 -0.01064 0.02555 128 3PX 0.00133 0.00070 -0.00063 -0.00022 0.00000 129 3PY -0.00028 -0.00038 -0.00049 -0.00072 -0.00484 130 3PZ -0.00039 -0.00005 0.00087 -0.00158 0.00468 131 4XX 0.00020 0.00013 0.00008 -0.00613 0.00585 132 4YY 0.00010 0.00001 -0.00008 -0.00639 0.00577 133 4ZZ 0.00005 0.00003 -0.00008 -0.00607 0.00569 134 4XY -0.00006 -0.00007 0.00004 -0.00005 -0.00001 135 4XZ -0.00006 -0.00005 -0.00013 -0.00006 0.00004 136 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 137 17 C 1S -0.00001 0.00000 -0.00021 0.70221 0.70262 138 2S -0.00009 0.00014 -0.00042 0.03506 0.03644 139 2PX 0.00024 -0.00020 0.00001 -0.00037 -0.00025 140 2PY 0.00009 -0.00009 -0.00015 0.00010 -0.00003 141 2PZ -0.00010 0.00006 -0.00003 0.00039 0.00046 142 3S 0.00153 -0.00113 0.00126 -0.01063 -0.02555 143 3PX -0.00131 0.00073 -0.00063 -0.00022 0.00000 144 3PY -0.00027 0.00038 0.00049 0.00072 -0.00484 145 3PZ 0.00039 -0.00006 0.00087 -0.00158 -0.00468 146 4XX -0.00020 0.00014 0.00008 -0.00613 -0.00585 147 4YY -0.00010 0.00001 -0.00008 -0.00639 -0.00577 148 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00569 149 4XY -0.00006 0.00008 -0.00004 0.00005 -0.00001 150 4XZ 0.00006 -0.00005 -0.00013 -0.00006 -0.00004 151 4YZ 0.00003 -0.00004 0.00001 0.00012 -0.00001 152 18 H 1S 0.00000 0.00018 -0.00020 0.00000 0.00000 153 2S 0.00000 0.00011 0.00232 0.00037 0.00000 154 19 H 1S 0.00008 0.00008 0.00005 -0.00019 -0.00013 155 2S 0.00000 0.00010 0.00024 0.00151 -0.00098 156 20 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00013 157 2S 0.00000 0.00010 0.00024 0.00151 0.00098 158 21 H 1S 0.00000 0.00015 -0.00003 -0.00020 0.00000 159 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 160 22 O 1S 0.70906 0.69477 -0.00010 -0.00007 0.00018 161 2S 0.01833 0.01802 -0.00015 -0.00012 0.00066 162 2PX 0.00024 0.00024 0.00009 -0.00008 0.00006 163 2PY -0.00057 -0.00054 0.00002 0.00000 -0.00002 164 2PZ 0.00007 0.00009 -0.00005 0.00006 0.00001 165 3S 0.00939 0.00917 0.00201 0.00122 -0.00547 166 3PX 0.00036 0.00018 -0.00064 0.00060 -0.00151 167 3PY -0.00022 -0.00040 -0.00003 0.00034 0.00063 168 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00000 169 4XX -0.00589 -0.00574 -0.00025 -0.00036 0.00055 170 4YY -0.00587 -0.00583 -0.00052 -0.00004 0.00048 171 4ZZ -0.00586 -0.00574 -0.00010 -0.00017 0.00041 172 4XY -0.00001 0.00001 -0.00015 0.00008 -0.00009 173 4XZ 0.00000 0.00004 0.00016 0.00020 -0.00026 174 4YZ 0.00003 0.00002 0.00023 0.00000 0.00009 175 23 O 1S -0.69477 0.70906 -0.00010 -0.00007 -0.00018 176 2S -0.01796 0.01839 -0.00015 -0.00012 -0.00066 177 2PX -0.00024 0.00024 0.00009 -0.00008 -0.00006 178 2PY -0.00056 0.00055 -0.00002 0.00000 -0.00002 179 2PZ -0.00007 0.00009 -0.00005 0.00006 -0.00001 180 3S -0.00920 0.00936 0.00201 0.00122 0.00547 181 3PX -0.00036 0.00019 -0.00064 0.00060 0.00151 182 3PY -0.00021 0.00040 0.00003 -0.00034 0.00063 183 3PZ 0.00008 -0.00006 0.00033 -0.00035 0.00000 184 4XX 0.00577 -0.00586 -0.00025 -0.00036 -0.00055 185 4YY 0.00575 -0.00594 -0.00052 -0.00004 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-0.000066 -0.000004 0.000002 -0.000066 16 C 0.005010 -0.035641 -0.036217 -0.004648 0.003855 -0.015272 17 C -0.035641 0.005010 -0.015272 0.001406 0.000212 -0.036217 18 H -0.000002 -0.000002 0.000013 0.000000 0.000000 0.000013 19 H -0.000146 -0.003872 0.000321 0.005115 -0.000217 0.000282 20 H -0.003872 -0.000146 0.000282 -0.000351 0.000020 0.000321 21 H 0.000105 0.000105 -0.000108 -0.000003 0.000002 -0.000108 22 O -0.000059 0.000559 0.002981 0.000057 -0.000063 0.000216 23 O 0.000559 -0.000059 0.000216 0.000001 0.000001 0.002981 13 14 15 16 17 18 1 C 0.002186 0.000989 -0.000392 -0.026576 -0.027334 0.000430 2 C -0.004828 0.005331 -0.000392 -0.027334 -0.026576 0.000430 3 C -0.025619 -0.035467 -0.000415 -0.047065 0.340552 -0.000392 4 C 0.001584 0.001163 -0.000415 0.340552 -0.047065 -0.000392 5 H -0.000019 0.000019 -0.000154 0.002319 0.000099 -0.000003 6 H 0.000595 -0.000189 -0.000154 0.000099 0.002319 -0.000003 7 H -0.002446 -0.001910 -0.000357 0.005010 -0.035641 -0.000002 8 H -0.000131 -0.000145 -0.000357 -0.035641 0.005010 -0.000002 9 C -0.031498 -0.033266 -0.000066 -0.036217 -0.015272 0.000013 10 H 0.004490 -0.008949 -0.000004 -0.004648 0.001406 0.000000 11 H -0.010913 0.004490 0.000002 0.003855 0.000212 0.000000 12 C 0.365785 0.360644 -0.000066 -0.015272 -0.036217 0.000013 13 H 0.590314 -0.037340 0.000002 0.000212 0.003855 0.000000 14 H -0.037340 0.608048 -0.000004 0.001406 -0.004648 0.000000 15 C 0.000002 -0.000004 4.665299 -0.054726 -0.054726 0.363572 16 C 0.000212 0.001406 -0.054726 4.900522 0.324458 0.003482 17 C 0.003855 -0.004648 -0.054726 0.324458 4.900522 0.003482 18 H 0.000000 0.000000 0.363572 0.003482 0.003482 0.608356 19 H 0.000020 -0.000351 0.006333 0.365956 -0.032273 0.000141 20 H -0.000217 0.005115 0.006333 -0.032273 0.365957 0.000141 21 H 0.000002 -0.000003 0.353233 0.000800 0.000800 -0.057969 22 O 0.000001 0.000001 0.254463 0.239085 -0.036060 -0.033396 23 O -0.000063 0.000057 0.254463 -0.036060 0.239084 -0.033396 19 20 21 22 23 1 C 0.005474 0.000678 0.001985 0.005841 -0.001078 2 C 0.000678 0.005474 0.001984 -0.001078 0.005841 3 C 0.002811 -0.057090 0.002862 0.000027 -0.050774 4 C -0.057090 0.002811 0.002862 -0.050774 0.000026 5 H -0.000168 0.000017 0.000413 0.000196 -0.000030 6 H 0.000017 -0.000168 0.000413 -0.000030 0.000196 7 H -0.000146 -0.003872 0.000105 -0.000059 0.000559 8 H -0.003872 -0.000146 0.000105 0.000559 -0.000059 9 C 0.000321 0.000282 -0.000108 0.002981 0.000216 10 H 0.005115 -0.000351 -0.000003 0.000057 0.000001 11 H -0.000217 0.000020 0.000002 -0.000063 0.000001 12 C 0.000282 0.000321 -0.000108 0.000216 0.002981 13 H 0.000020 -0.000217 0.000002 0.000001 -0.000063 14 H -0.000351 0.005115 -0.000003 0.000001 0.000057 15 C 0.006333 0.006333 0.353233 0.254463 0.254463 16 C 0.365956 -0.032273 0.000800 0.239085 -0.036060 17 C -0.032273 0.365957 0.000800 -0.036060 0.239084 18 H 0.000141 0.000141 -0.057969 -0.033396 -0.033396 19 H 0.615917 -0.004916 -0.000473 -0.043018 0.002221 20 H -0.004916 0.615917 -0.000473 0.002221 -0.043018 21 H -0.000473 -0.000473 0.656668 -0.049022 -0.049022 22 O -0.043018 0.002221 -0.049022 8.276419 -0.048468 23 O 0.002221 -0.043018 -0.049022 -0.048468 8.276420 Mulliken charges: 1 1 C -0.115156 2 C -0.115155 3 C -0.143995 4 C -0.143995 5 H 0.133423 6 H 0.133423 7 H 0.131512 8 H 0.131512 9 C -0.274508 10 H 0.135012 11 H 0.144028 12 C -0.274508 13 H 0.144028 14 H 0.135012 15 C 0.208529 16 C 0.128058 17 C 0.128058 18 H 0.145495 19 H 0.137237 20 H 0.137237 21 H 0.134950 22 O -0.520097 23 O -0.520098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018267 2 C 0.018267 3 C -0.012483 4 C -0.012483 9 C 0.004531 12 C 0.004531 15 C 0.488974 16 C 0.265295 17 C 0.265296 22 O -0.520097 23 O -0.520098 Electronic spatial extent (au): = 1341.9714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7047 Y= 0.0000 Z= 0.1956 Tot= 1.7159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1395 YY= -66.7182 ZZ= -62.0007 XY= 0.0000 XZ= -2.0647 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1867 YY= -1.7654 ZZ= 2.9521 XY= 0.0000 XZ= -2.0647 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8269 YYY= 0.0000 ZZZ= -1.9692 XYY= 6.9991 XXY= 0.0000 XXZ= 3.5842 XZZ= -5.4042 YZZ= 0.0000 YYZ= 1.8701 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.1800 YYYY= -449.9135 ZZZZ= -349.9167 XXXY= 0.0000 XXXZ= -5.3072 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.1540 ZZZY= 0.0000 XXYY= -251.5225 XXZZ= -221.4180 YYZZ= -127.8585 XXYZ= 0.0000 YYXZ= 1.2661 ZZXY= 0.0000 N-N= 6.733242314189D+02 E-N=-2.511864578059D+03 KE= 4.957985500651D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143415 29.027001 2 O -19.143411 29.026838 3 O -10.270836 15.889647 4 O -10.239837 15.887613 5 O -10.239657 15.895888 6 O -10.194632 15.894948 7 O -10.194604 15.886115 8 O -10.189208 15.882905 9 O -10.189017 15.889561 10 O -10.184170 15.875328 11 O -10.183335 15.888556 12 O -1.062127 2.255855 13 O -0.974967 2.721629 14 O -0.862049 1.367206 15 O -0.749313 1.502920 16 O -0.748980 1.588002 17 O -0.740834 1.500607 18 O -0.635631 1.702706 19 O -0.608664 1.633326 20 O -0.593040 1.371618 21 O -0.591980 1.505072 22 O -0.525670 0.966304 23 O -0.496403 1.162400 24 O -0.496063 1.535566 25 O -0.476890 1.403837 26 O -0.461039 1.154458 27 O -0.430329 1.515947 28 O -0.424545 1.176003 29 O -0.412449 1.269272 30 O -0.399778 1.304856 31 O -0.388173 1.491200 32 O -0.379998 1.268907 33 O -0.375252 1.496567 34 O -0.349126 1.575326 35 O -0.341641 1.545984 36 O -0.317034 2.238151 37 O -0.306518 1.453938 38 O -0.304422 1.567238 39 O -0.263256 1.625317 40 O -0.254034 2.189103 41 O -0.232350 1.765556 42 V 0.014678 1.386287 43 V 0.076394 0.914493 44 V 0.090351 1.350499 45 V 0.118439 0.915295 46 V 0.120769 1.821537 47 V 0.137778 1.089207 48 V 0.138630 1.096037 49 V 0.140858 1.171736 50 V 0.159270 1.440610 51 V 0.160325 1.267791 52 V 0.164306 1.639908 53 V 0.181129 1.309295 54 V 0.183305 1.196199 55 V 0.193307 1.293946 56 V 0.202930 1.870043 57 V 0.209665 1.605360 58 V 0.220284 1.616462 59 V 0.225151 1.276217 60 V 0.232521 2.126672 61 V 0.239157 1.404245 62 V 0.253660 1.723329 63 V 0.287050 2.018190 64 V 0.305890 2.091366 65 V 0.343175 1.933502 66 V 0.408019 2.416403 67 V 0.412412 1.911476 68 V 0.482723 1.607364 69 V 0.506752 2.121700 70 V 0.526644 1.947078 71 V 0.533421 1.863112 72 V 0.535115 2.535285 73 V 0.560444 2.154866 74 V 0.565106 2.154544 75 V 0.580600 1.929047 76 V 0.598597 2.466238 77 V 0.604597 2.212296 78 V 0.615456 2.524658 79 V 0.636167 2.136145 80 V 0.642319 2.751995 81 V 0.655569 2.566365 82 V 0.685533 2.595568 83 V 0.686638 2.198807 84 V 0.706766 2.311136 85 V 0.731073 2.093495 86 V 0.748670 2.238971 87 V 0.792504 2.422575 88 V 0.803911 2.457670 89 V 0.819091 2.390771 90 V 0.821415 2.793028 91 V 0.840620 2.596842 92 V 0.842300 2.616366 93 V 0.850326 2.702582 94 V 0.852482 2.618511 95 V 0.859726 2.394198 96 V 0.867709 2.727281 97 V 0.885333 2.434861 98 V 0.891046 2.855257 99 V 0.900734 2.621218 100 V 0.915191 2.574274 101 V 0.933236 2.635402 102 V 0.947169 2.713555 103 V 0.952869 2.742770 104 V 0.972044 2.645161 105 V 0.982709 2.469563 106 V 1.016678 2.588734 107 V 1.062673 2.432717 108 V 1.108632 2.952163 109 V 1.115637 2.581754 110 V 1.144253 2.618596 111 V 1.173038 2.461302 112 V 1.190732 2.701472 113 V 1.213677 2.297631 114 V 1.262683 2.376031 115 V 1.283264 2.652848 116 V 1.303243 2.448370 117 V 1.393993 2.986924 118 V 1.394118 2.855685 119 V 1.478384 2.625374 120 V 1.490058 2.640732 121 V 1.509068 2.692676 122 V 1.584917 2.838609 123 V 1.621972 2.816998 124 V 1.643511 2.806457 125 V 1.684664 2.915514 126 V 1.704489 2.921825 127 V 1.708140 3.022760 128 V 1.710685 3.001159 129 V 1.748836 3.081482 130 V 1.752898 3.012224 131 V 1.760060 3.011688 132 V 1.804228 3.119394 133 V 1.826758 3.127526 134 V 1.830500 3.007648 135 V 1.863287 3.133299 136 V 1.867492 3.529124 137 V 1.921766 3.403331 138 V 1.954414 3.383151 139 V 1.962342 3.270927 140 V 1.965468 3.699377 141 V 1.984365 3.633539 142 V 2.026361 3.627958 143 V 2.033056 3.576829 144 V 2.059605 3.697419 145 V 2.060311 3.434547 146 V 2.101028 3.471338 147 V 2.103617 3.448334 148 V 2.134828 3.675250 149 V 2.209436 3.850199 150 V 2.219514 3.607730 151 V 2.227584 3.692509 152 V 2.240356 3.930844 153 V 2.270631 3.665482 154 V 2.289742 3.602979 155 V 2.300372 3.684844 156 V 2.360456 3.795222 157 V 2.393371 3.830264 158 V 2.404848 3.767174 159 V 2.435868 3.868697 160 V 2.438382 3.879699 161 V 2.467826 3.905138 162 V 2.478011 3.933634 163 V 2.541983 4.019390 164 V 2.594072 4.087212 165 V 2.614049 4.249957 166 V 2.657539 4.208829 167 V 2.662772 4.128856 168 V 2.693675 4.168531 169 V 2.695697 4.199939 170 V 2.700792 4.188588 171 V 2.748037 4.371887 172 V 2.775671 4.305781 173 V 2.842128 4.449071 174 V 2.868877 4.656516 175 V 2.891923 4.604270 176 V 2.926915 4.639970 177 V 2.974241 4.520293 178 V 3.134838 5.057189 179 V 4.000480 10.710797 180 V 4.173429 10.586970 181 V 4.180379 10.209346 182 V 4.268466 10.215638 183 V 4.300038 10.339253 184 V 4.429229 10.538520 185 V 4.431331 10.745097 186 V 4.564180 10.571494 187 V 4.566307 10.657653 188 V 4.718868 11.135349 189 V 4.982199 11.914259 Total kinetic energy from orbitals= 4.957985500651D+02 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 -0.000530028 -0.002991683 -0.006785464 2 6 -0.000530322 0.002991781 -0.006783987 3 6 0.001073103 -0.001550174 -0.004352032 4 6 0.001072654 0.001549369 -0.004351904 5 1 -0.000484962 -0.000150149 0.007337214 6 1 -0.000484933 0.000150125 0.007336424 7 1 -0.000217312 0.008753017 -0.001312718 8 1 -0.000216900 -0.008752439 -0.001313441 9 6 0.008717666 0.008356441 -0.000725370 10 1 -0.001648076 -0.000835747 0.002920608 11 1 -0.005099569 -0.001277110 -0.003059179 12 6 0.008718321 -0.008355668 -0.000726795 13 1 -0.005099774 0.001277026 -0.003059043 14 1 -0.001648160 0.000835441 0.002921123 15 6 0.020036499 0.000001069 -0.023107414 16 6 -0.013448905 0.006342901 0.003681281 17 6 -0.013448918 -0.006343280 0.003680802 18 1 0.001970984 -0.000000231 0.008356127 19 1 0.006685605 -0.005533516 0.005085501 20 1 0.006685446 0.005533322 0.005085902 21 1 -0.007803886 -0.000000098 -0.001887629 22 8 -0.002149084 -0.012201718 0.005529577 23 8 -0.002149451 0.012201322 0.005530419 ------------------------------------------------------------------- Cartesian Forces: Max 0.023107414 RMS 0.006510257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014187080 RMS 0.002982042 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 -- RFO/linear search 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 0.27425 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33194 0.33194 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=-7.61575036D-03 EMin= 3.63877752D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03097859 RMS(Int)= 0.00077309 Iteration 2 RMS(Cart)= 0.00073547 RMS(Int)= 0.00031029 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53479 -0.00474 0.00000 -0.00999 -0.01032 2.52447 R2 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R3 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R4 2.86169 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R5 2.03748 0.00583 0.00000 0.01577 0.01577 2.05325 R6 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R7 2.93760 0.00090 0.00000 0.00458 0.00457 2.94217 R8 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92505 R9 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R10 2.93760 0.00090 0.00000 0.00458 0.00457 2.94218 R11 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92505 R12 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R13 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R14 2.92256 0.00294 0.00000 0.01419 0.01418 2.93674 R15 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R16 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R17 2.07663 -0.00399 0.00000 -0.01155 -0.01155 2.06508 R18 2.07816 -0.00342 0.00000 -0.00991 -0.00991 2.06824 R19 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R20 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R21 2.94539 -0.00414 0.00000 -0.01626 -0.01611 2.92929 R22 2.09027 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R23 2.72882 -0.00613 0.00000 -0.01557 -0.01561 2.71320 R24 2.09027 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R25 2.72882 -0.00613 0.00000 -0.01557 -0.01561 2.71320 A1 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A2 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A3 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A4 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A5 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A6 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A7 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A8 1.87245 0.00145 0.00000 0.01383 0.01384 1.88630 A9 1.90148 -0.00122 0.00000 0.00058 0.00064 1.90212 A10 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A11 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A12 1.85009 0.00148 0.00000 0.00712 0.00701 1.85710 A13 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A14 1.87245 0.00145 0.00000 0.01383 0.01384 1.88630 A15 1.90148 -0.00122 0.00000 0.00058 0.00065 1.90213 A16 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A17 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A18 1.85009 0.00148 0.00000 0.00712 0.00702 1.85710 A19 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A20 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A21 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A22 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A23 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A24 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A25 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A26 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A27 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A28 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A29 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A30 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A31 2.02526 -0.00736 0.00000 -0.07075 -0.07073 1.95453 A32 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A33 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A34 1.91520 0.00085 0.00000 0.00917 0.00888 1.92407 A35 1.91520 0.00085 0.00000 0.00917 0.00888 1.92407 A36 1.85486 0.00470 0.00000 0.02654 0.02623 1.88109 A37 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A38 1.95526 -0.00289 0.00000 -0.03932 -0.04075 1.91451 A39 1.94960 0.00284 0.00000 0.03564 0.03555 1.98516 A40 1.99397 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A41 1.83208 -0.00146 0.00000 0.00229 0.00206 1.83413 A42 1.81315 0.00200 0.00000 0.04190 0.04267 1.85582 A43 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A44 1.95526 -0.00289 0.00000 -0.03933 -0.04075 1.91451 A45 1.94960 0.00284 0.00000 0.03564 0.03555 1.98516 A46 1.99397 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A47 1.83208 -0.00146 0.00000 0.00229 0.00206 1.83413 A48 1.81315 0.00200 0.00000 0.04190 0.04267 1.85582 A49 1.90046 -0.00080 0.00000 -0.01096 -0.01072 1.88974 A50 1.90046 -0.00080 0.00000 -0.01096 -0.01072 1.88974 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14145 0.00007 0.00000 -0.00242 -0.00233 3.13940 D3 3.14145 -0.00007 0.00000 0.00242 0.00233 -3.13940 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12908 -0.00029 0.00000 -0.00529 -0.00537 3.12371 D6 -1.00625 -0.00104 0.00000 -0.00749 -0.00754 -1.01379 D7 0.98926 0.00083 0.00000 0.00828 0.00830 0.99757 D8 -0.01238 -0.00023 0.00000 -0.00752 -0.00759 -0.01997 D9 2.13547 -0.00098 0.00000 -0.00971 -0.00976 2.12571 D10 -2.15220 0.00089 0.00000 0.00606 0.00609 -2.14611 D11 -3.12908 0.00029 0.00000 0.00529 0.00537 -3.12371 D12 1.00626 0.00104 0.00000 0.00749 0.00754 1.01379 D13 -0.98926 -0.00083 0.00000 -0.00828 -0.00830 -0.99757 D14 0.01238 0.00023 0.00000 0.00752 0.00759 0.01997 D15 -2.13547 0.00098 0.00000 0.00971 0.00976 -2.12571 D16 2.15220 -0.00089 0.00000 -0.00606 -0.00609 2.14611 D17 -0.95545 -0.00017 0.00000 -0.00505 -0.00510 -0.96055 D18 1.15816 0.00045 0.00000 0.00533 0.00520 1.16336 D19 -3.09386 0.00030 0.00000 0.00649 0.00631 -3.08755 D20 -3.10879 -0.00081 0.00000 -0.01121 -0.01108 -3.11988 D21 -0.99518 -0.00018 0.00000 -0.00084 -0.00079 -0.99597 D22 1.03599 -0.00034 0.00000 0.00032 0.00032 1.03631 D23 1.07427 -0.00017 0.00000 0.00566 0.00588 1.08016 D24 -3.09530 0.00046 0.00000 0.01603 0.01618 -3.07913 D25 -1.06413 0.00030 0.00000 0.01719 0.01729 -1.04684 D26 0.93830 0.00087 0.00000 0.00947 0.00942 0.94772 D27 -3.11149 -0.00158 0.00000 -0.06268 -0.06205 3.10965 D28 -1.08545 0.00090 0.00000 -0.01231 -0.01244 -1.09789 D29 3.09684 0.00043 0.00000 0.00521 0.00510 3.10193 D30 -0.95295 -0.00202 0.00000 -0.06694 -0.06637 -1.01932 D31 1.07309 0.00046 0.00000 -0.01657 -0.01676 1.05633 D32 -1.07172 -0.00099 0.00000 -0.01053 -0.01067 -1.08240 D33 1.16168 -0.00344 0.00000 -0.08268 -0.08214 1.07953 D34 -3.09547 -0.00096 0.00000 -0.03231 -0.03253 -3.12800 D35 3.09386 -0.00030 0.00000 -0.00649 -0.00631 3.08755 D36 -1.15816 -0.00045 0.00000 -0.00532 -0.00520 -1.16335 D37 0.95545 0.00017 0.00000 0.00505 0.00510 0.96055 D38 -1.03598 0.00034 0.00000 -0.00033 -0.00032 -1.03631 D39 0.99519 0.00018 0.00000 0.00084 0.00079 0.99598 D40 3.10879 0.00081 0.00000 0.01121 0.01108 3.11988 D41 1.06414 -0.00030 0.00000 -0.01720 -0.01729 1.04685 D42 3.09531 -0.00046 0.00000 -0.01603 -0.01618 3.07913 D43 -1.07427 0.00017 0.00000 -0.00566 -0.00588 -1.08015 D44 -0.93829 -0.00087 0.00000 -0.00947 -0.00942 -0.94772 D45 3.11149 0.00158 0.00000 0.06268 0.06204 -3.10965 D46 1.08545 -0.00090 0.00000 0.01231 0.01244 1.09789 D47 -3.09683 -0.00043 0.00000 -0.00521 -0.00510 -3.10193 D48 0.95295 0.00202 0.00000 0.06694 0.06637 1.01932 D49 -1.07309 -0.00046 0.00000 0.01657 0.01676 -1.05633 D50 1.07173 0.00099 0.00000 0.01053 0.01067 1.08240 D51 -1.16167 0.00344 0.00000 0.08268 0.08214 -1.07953 D52 3.09547 0.00096 0.00000 0.03231 0.03253 3.12800 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10277 -0.00001 0.00000 -0.00341 -0.00335 -2.10612 D55 2.13348 -0.00110 0.00000 -0.01919 -0.01917 2.11431 D56 -2.13349 0.00110 0.00000 0.01918 0.01917 -2.11431 D57 2.04693 0.00109 0.00000 0.01578 0.01583 2.06276 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10277 0.00001 0.00000 0.00341 0.00335 2.10612 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.04693 -0.00109 0.00000 -0.01578 -0.01583 -2.06276 D62 -2.42311 -0.00418 0.00000 -0.02409 -0.02450 -2.44761 D63 1.64559 0.00378 0.00000 0.04669 0.04686 1.69245 D64 -0.42404 -0.00035 0.00000 0.01590 0.01574 -0.40829 D65 2.42311 0.00418 0.00000 0.02409 0.02450 2.44761 D66 -1.64559 -0.00378 0.00000 -0.04669 -0.04686 -1.69245 D67 0.42403 0.00035 0.00000 -0.01590 -0.01574 0.40829 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.21172 0.00398 0.00000 0.07895 0.07860 -2.13312 D70 2.09691 0.00260 0.00000 0.04163 0.04151 2.13841 D71 2.21171 -0.00398 0.00000 -0.07894 -0.07860 2.13311 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -1.97456 -0.00139 0.00000 -0.03732 -0.03709 -2.01166 D74 -2.09691 -0.00260 0.00000 -0.04163 -0.04151 -2.13842 D75 1.97456 0.00139 0.00000 0.03732 0.03710 2.01165 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.81492 -0.00151 0.00000 -0.02976 -0.02986 -1.84478 D78 0.25836 -0.00073 0.00000 -0.01383 -0.01357 0.24479 D79 2.35736 -0.00076 0.00000 -0.02707 -0.02782 2.32954 D80 1.81492 0.00151 0.00000 0.02976 0.02986 1.84478 D81 -0.25835 0.00073 0.00000 0.01382 0.01357 -0.24478 D82 -2.35736 0.00076 0.00000 0.02707 0.02782 -2.32954 Item Value Threshold Converged? Maximum Force 0.014187 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.170160 0.001800 NO RMS Displacement 0.031029 0.001200 NO Predicted change in Energy=-4.142808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584306 -0.078259 0.014857 2 6 0 -0.584282 -1.414153 0.014806 3 6 0 -0.482824 -2.037277 -1.360635 4 6 0 -0.482869 0.544974 -1.360536 5 1 0 -0.647883 0.544121 0.903203 6 1 0 -0.647838 -2.036604 0.903104 7 1 0 -0.503545 -3.129819 -1.325226 8 1 0 -0.503628 1.637512 -1.325043 9 6 0 0.826179 0.030923 -2.028506 10 1 0 0.899613 0.423436 -3.051132 11 1 0 1.690292 0.423587 -1.482322 12 6 0 0.826205 -1.523130 -2.028567 13 1 0 1.690333 -1.915807 -1.482414 14 1 0 0.899651 -1.915560 -3.051224 15 6 0 -3.554568 -0.746210 -1.166375 16 6 0 -1.651450 0.028917 -2.234612 17 6 0 -1.651424 -1.521194 -2.234670 18 1 0 -4.613656 -0.746219 -1.435682 19 1 0 -1.570690 0.447792 -3.243612 20 1 0 -1.570652 -1.939991 -3.243702 21 1 0 -3.407559 -0.746246 -0.081826 22 8 0 -2.948381 0.402614 -1.744975 23 8 0 -2.948341 -1.894972 -1.745057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335894 0.000000 3 C 2.395836 1.513412 0.000000 4 C 1.513412 2.395836 2.582251 0.000000 5 H 1.086535 2.151310 3.437415 2.269746 0.000000 6 H 2.151310 1.086535 2.269746 3.437416 2.580725 7 H 3.333821 2.178465 1.093311 3.675020 4.299368 8 H 2.178465 3.333821 3.675020 1.093311 2.486241 9 C 2.485301 2.872764 2.537123 1.556932 3.321317 10 H 3.442965 3.870227 3.289988 2.187268 4.248068 11 H 2.768969 3.285174 3.285285 2.179953 3.342502 12 C 2.872764 2.485301 1.556932 2.537123 3.878368 13 H 3.285177 2.768971 2.179953 3.285286 4.148454 14 H 3.870227 3.442965 2.187268 3.289987 4.907381 15 C 3.265567 3.265568 3.337694 3.337692 3.794328 16 C 2.492066 2.877704 2.529561 1.547872 3.334436 17 C 2.877703 2.492065 1.547871 2.529562 3.888299 18 H 4.334270 4.334270 4.328537 4.328536 4.781497 19 H 3.444895 3.880351 3.302214 2.176872 4.249344 20 H 3.880351 3.444895 2.176873 3.302216 4.921294 21 H 2.902811 2.902814 3.443282 3.443278 3.201741 22 O 2.986151 3.462143 3.489951 2.499362 3.510721 23 O 3.462139 2.986147 2.499361 3.489949 4.272536 6 7 8 9 10 6 H 0.000000 7 H 2.486241 0.000000 8 H 4.299368 4.767330 0.000000 9 C 3.878367 3.500437 2.200994 0.000000 10 H 4.907381 4.192043 2.534255 1.097827 0.000000 11 H 4.148451 4.179030 2.512297 1.095077 1.756799 12 C 3.321318 2.200993 3.500437 1.554053 2.200034 13 H 3.342504 2.512296 4.179032 2.198804 2.925435 14 H 4.248068 2.534255 4.192042 2.200034 2.338997 15 C 3.794331 3.874993 3.874989 4.531904 4.975953 16 C 3.888300 3.481706 2.175405 2.486188 2.707448 17 C 3.334435 2.175405 3.481706 2.930886 3.309983 18 H 4.781498 4.752553 4.752550 5.526951 5.862926 19 H 4.921294 4.197416 2.496990 2.719419 2.477910 20 H 4.249343 2.496990 4.197417 3.332567 3.424191 21 H 3.201745 3.957368 3.957361 4.724203 5.360660 22 O 4.272541 4.316421 2.770944 3.803399 4.063685 23 O 3.510717 2.770944 4.316418 4.246930 4.678418 11 12 13 14 15 11 H 0.000000 12 C 2.198804 0.000000 13 H 2.339394 1.095077 0.000000 14 H 2.925436 1.097827 1.756798 0.000000 15 C 5.383011 4.531904 5.383013 4.975953 0.000000 16 C 3.448036 2.930884 3.938943 3.309980 2.315990 17 C 3.938943 2.486188 3.448036 2.707448 2.315990 18 H 6.411738 5.526951 6.411739 5.862925 1.092791 19 H 3.706310 3.332563 4.395758 3.424183 3.110679 20 H 4.395762 2.719421 3.706311 2.477911 3.110678 21 H 5.414609 4.724205 5.414612 5.360661 1.094467 22 O 4.646150 4.246930 5.192464 4.678415 1.421984 23 O 5.192462 3.803399 4.646150 4.063685 1.421984 16 17 18 19 20 16 C 0.000000 17 C 1.550111 0.000000 18 H 3.164456 3.164456 0.000000 19 H 1.095472 2.213908 3.735494 0.000000 20 H 2.213908 1.095472 3.735491 2.387782 0.000000 21 H 2.884317 2.884318 1.813172 3.846649 3.846649 22 O 1.435765 2.371273 2.046612 2.036169 3.103564 23 O 2.371273 1.435765 2.046612 3.103567 2.036169 21 22 23 21 H 0.000000 22 O 2.072870 0.000000 23 O 2.072870 2.297586 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 0.630575 0.667944 1.479330 2 6 0 0.630577 -0.667950 1.479327 3 6 0 0.730619 -1.291126 0.103806 4 6 0 0.730617 1.291125 0.103812 5 1 0 0.567916 1.290357 2.367718 6 1 0 0.567919 -1.290368 2.367713 7 1 0 0.709916 -2.383665 0.139276 8 1 0 0.709912 2.383665 0.139286 9 6 0 2.038973 0.777029 -0.565477 10 1 0 2.111369 1.169504 -1.588192 11 1 0 2.903651 1.169698 -0.020190 12 6 0 2.038974 -0.777025 -0.565481 13 1 0 2.903653 -1.169696 -0.020198 14 1 0 2.111368 -1.169493 -1.588199 15 6 0 -2.340904 0.000000 0.301158 16 6 0 -0.438865 0.775056 -0.769051 17 6 0 -0.438865 -0.775055 -0.769053 18 1 0 -3.400266 -0.000001 0.032934 19 1 0 -0.359129 1.193893 -1.778148 20 1 0 -0.359131 -1.193889 -1.778151 21 1 0 -2.192786 0.000000 1.385557 22 8 0 -1.735288 1.148793 -0.278103 23 8 0 -1.735287 -1.148793 -0.278102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391582 1.1592963 1.0568932 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1802854857 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002839 0.000000 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585297345 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0093 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 -0.000021251 0.003865740 -0.001268154 2 6 -0.000021106 -0.003865600 -0.001268271 3 6 0.000156087 -0.000403174 0.000861463 4 6 0.000156002 0.000402941 0.000861510 5 1 -0.000088295 -0.001080146 0.000858376 6 1 -0.000088337 0.001080067 0.000858435 7 1 0.000082858 -0.000378213 -0.000031127 8 1 0.000082893 0.000378266 -0.000031106 9 6 0.000740800 0.001055190 -0.000601810 10 1 -0.000554803 -0.000226205 0.000034608 11 1 -0.000685668 -0.000214800 0.000188245 12 6 0.000740941 -0.001054999 -0.000602039 13 1 -0.000685674 0.000214733 0.000188298 14 1 -0.000554828 0.000226156 0.000034667 15 6 0.007183281 0.000000356 -0.008442508 16 6 -0.005307942 0.002356456 0.001644424 17 6 -0.005308002 -0.002356712 0.001644240 18 1 -0.002185874 -0.000000104 0.002047563 19 1 0.001166497 -0.000409578 -0.000774142 20 1 0.001166525 0.000409650 -0.000774116 21 1 -0.002029323 -0.000000112 0.002516642 22 8 0.003027714 -0.005488732 0.001027227 23 8 0.003027506 0.005488819 0.001027575 ------------------------------------------------------------------- Cartesian Forces: Max 0.008442508 RMS 0.002236307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004987109 RMS 0.000910115 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 Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2854D-01 Trust test= 1.07D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01309 0.01619 Eigenvalues --- 0.01864 0.01959 0.02893 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04574 0.04871 0.04894 Eigenvalues --- 0.04934 0.05013 0.05474 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08335 Eigenvalues --- 0.08371 0.08820 0.09278 0.09739 0.10089 Eigenvalues --- 0.11664 0.12082 0.12377 0.15461 0.16000 Eigenvalues --- 0.16858 0.18497 0.20645 0.23439 0.24216 Eigenvalues --- 0.25524 0.25745 0.27037 0.27412 0.28053 Eigenvalues --- 0.30104 0.32012 0.32905 0.32975 0.33014 Eigenvalues --- 0.33176 0.33194 0.33358 0.33380 0.33767 Eigenvalues --- 0.34311 0.34766 0.35896 0.36214 0.36247 Eigenvalues --- 0.38949 0.39005 0.51770 RFO step: Lambda=-4.97188134D-04 EMin= 3.65828465D-03 Quartic linear search produced a step of 0.17044. Iteration 1 RMS(Cart)= 0.00715346 RMS(Int)= 0.00008107 Iteration 2 RMS(Cart)= 0.00004997 RMS(Int)= 0.00006252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52447 0.00254 -0.00176 0.00619 0.00438 2.52885 R2 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R3 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R4 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R5 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R6 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R7 2.94217 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R8 2.92505 -0.00010 -0.00174 0.00098 -0.00074 2.92431 R9 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R10 2.94218 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R11 2.92505 -0.00010 -0.00175 0.00098 -0.00074 2.92431 R12 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R13 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R14 2.93674 0.00115 0.00242 0.00265 0.00506 2.94180 R15 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R16 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R17 2.06508 0.00161 -0.00197 0.00682 0.00485 2.06993 R18 2.06824 0.00222 -0.00169 0.00878 0.00709 2.07533 R19 2.68716 -0.00399 -0.00589 -0.00925 -0.01509 2.67207 R20 2.68716 -0.00399 -0.00589 -0.00925 -0.01509 2.67207 R21 2.92929 0.00012 -0.00275 0.00526 0.00251 2.93180 R22 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R23 2.71320 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 R24 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R25 2.71320 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 A1 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A2 2.18077 -0.00140 -0.00414 -0.00863 -0.01277 2.16800 A3 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A4 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A5 2.18077 -0.00140 -0.00414 -0.00863 -0.01277 2.16800 A6 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A7 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A8 1.88630 0.00027 0.00236 -0.00012 0.00223 1.88853 A9 1.90212 -0.00001 0.00011 -0.00130 -0.00118 1.90095 A10 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A11 1.91469 0.00034 -0.00215 0.00405 0.00188 1.91658 A12 1.85710 -0.00083 0.00120 -0.00779 -0.00662 1.85048 A13 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A14 1.88630 0.00027 0.00236 -0.00012 0.00223 1.88853 A15 1.90213 -0.00001 0.00011 -0.00130 -0.00118 1.90095 A16 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A17 1.91469 0.00034 -0.00215 0.00405 0.00188 1.91658 A18 1.85710 -0.00083 0.00120 -0.00779 -0.00662 1.85048 A19 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A20 1.90825 -0.00025 0.00029 -0.00362 -0.00333 1.90492 A21 1.90731 0.00017 -0.00184 0.00313 0.00129 1.90860 A22 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A23 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A24 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A25 1.90731 0.00017 -0.00184 0.00313 0.00129 1.90860 A26 1.90825 -0.00025 0.00029 -0.00362 -0.00333 1.90492 A27 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A28 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A29 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A30 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A31 1.95453 -0.00241 -0.01206 -0.01930 -0.03134 1.92319 A32 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A33 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A34 1.92407 0.00047 0.00151 0.00385 0.00528 1.92935 A35 1.92407 0.00047 0.00151 0.00385 0.00528 1.92935 A36 1.88109 0.00030 0.00447 -0.00040 0.00400 1.88509 A37 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A38 1.91451 -0.00038 -0.00695 0.00026 -0.00697 1.90754 A39 1.98516 0.00010 0.00606 -0.00546 0.00059 1.98575 A40 1.96312 -0.00018 -0.00526 -0.00184 -0.00734 1.95578 A41 1.83413 -0.00067 0.00035 -0.00269 -0.00240 1.83174 A42 1.85582 0.00076 0.00727 0.00711 0.01453 1.87035 A43 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A44 1.91451 -0.00038 -0.00695 0.00025 -0.00697 1.90754 A45 1.98516 0.00010 0.00606 -0.00546 0.00059 1.98575 A46 1.96312 -0.00018 -0.00526 -0.00184 -0.00734 1.95578 A47 1.83413 -0.00067 0.00035 -0.00269 -0.00240 1.83174 A48 1.85582 0.00076 0.00727 0.00711 0.01453 1.87035 A49 1.88974 0.00056 -0.00183 0.00381 0.00204 1.89177 A50 1.88974 0.00056 -0.00183 0.00381 0.00204 1.89177 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13940 0.00003 -0.00040 0.00136 0.00097 3.14037 D3 -3.13940 -0.00003 0.00040 -0.00136 -0.00097 -3.14037 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12371 -0.00003 -0.00092 0.00188 0.00095 3.12466 D6 -1.01379 0.00040 -0.00128 0.00579 0.00450 -1.00929 D7 0.99757 -0.00044 0.00142 -0.00414 -0.00273 0.99484 D8 -0.01997 0.00000 -0.00129 0.00316 0.00185 -0.01812 D9 2.12571 0.00042 -0.00166 0.00707 0.00541 2.13112 D10 -2.14611 -0.00042 0.00104 -0.00287 -0.00183 -2.14794 D11 -3.12371 0.00003 0.00092 -0.00188 -0.00095 -3.12466 D12 1.01379 -0.00040 0.00128 -0.00579 -0.00450 1.00929 D13 -0.99757 0.00044 -0.00142 0.00414 0.00273 -0.99484 D14 0.01997 0.00000 0.00129 -0.00316 -0.00185 0.01812 D15 -2.12571 -0.00042 0.00166 -0.00707 -0.00541 -2.13112 D16 2.14611 0.00042 -0.00104 0.00287 0.00183 2.14794 D17 -0.96055 0.00025 -0.00087 0.00539 0.00452 -0.95603 D18 1.16336 0.00019 0.00089 0.00377 0.00463 1.16799 D19 -3.08755 0.00031 0.00108 0.00651 0.00756 -3.07999 D20 -3.11988 -0.00004 -0.00189 0.00092 -0.00095 -3.12082 D21 -0.99597 -0.00010 -0.00013 -0.00071 -0.00084 -0.99681 D22 1.03631 0.00001 0.00006 0.00203 0.00209 1.03840 D23 1.08016 -0.00005 0.00100 -0.00020 0.00085 1.08100 D24 -3.07913 -0.00011 0.00276 -0.00182 0.00096 -3.07817 D25 -1.04684 0.00000 0.00295 0.00092 0.00388 -1.04296 D26 0.94772 -0.00021 0.00161 -0.00427 -0.00268 0.94504 D27 3.10965 -0.00044 -0.01058 -0.00478 -0.01524 3.09441 D28 -1.09789 0.00033 -0.00212 0.00087 -0.00126 -1.09915 D29 3.10193 0.00000 0.00087 0.00090 0.00174 3.10368 D30 -1.01932 -0.00024 -0.01131 0.00039 -0.01082 -1.03014 D31 1.05633 0.00053 -0.00286 0.00605 0.00316 1.05949 D32 -1.08240 -0.00007 -0.00182 0.00064 -0.00122 -1.08361 D33 1.07953 -0.00031 -0.01400 0.00013 -0.01378 1.06576 D34 -3.12800 0.00046 -0.00555 0.00578 0.00020 -3.12780 D35 3.08755 -0.00031 -0.00108 -0.00651 -0.00756 3.07999 D36 -1.16335 -0.00019 -0.00089 -0.00377 -0.00463 -1.16798 D37 0.96055 -0.00025 0.00087 -0.00539 -0.00452 0.95603 D38 -1.03631 -0.00001 -0.00006 -0.00203 -0.00209 -1.03840 D39 0.99598 0.00010 0.00013 0.00071 0.00083 0.99681 D40 3.11988 0.00004 0.00189 -0.00092 0.00095 3.12082 D41 1.04685 0.00000 -0.00295 -0.00092 -0.00389 1.04296 D42 3.07913 0.00011 -0.00276 0.00182 -0.00096 3.07817 D43 -1.08015 0.00005 -0.00100 0.00020 -0.00085 -1.08100 D44 -0.94772 0.00021 -0.00161 0.00427 0.00268 -0.94504 D45 -3.10965 0.00044 0.01058 0.00478 0.01524 -3.09441 D46 1.09789 -0.00033 0.00212 -0.00087 0.00126 1.09915 D47 -3.10193 0.00000 -0.00087 -0.00090 -0.00174 -3.10368 D48 1.01932 0.00024 0.01131 -0.00039 0.01082 1.03014 D49 -1.05633 -0.00053 0.00286 -0.00605 -0.00316 -1.05949 D50 1.08240 0.00007 0.00182 -0.00064 0.00122 1.08362 D51 -1.07953 0.00031 0.01400 -0.00013 0.01378 -1.06576 D52 3.12800 -0.00046 0.00555 -0.00578 -0.00020 3.12780 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10612 0.00020 -0.00057 0.00314 0.00258 -2.10354 D55 2.11431 -0.00015 -0.00327 -0.00142 -0.00469 2.10962 D56 -2.11431 0.00015 0.00327 0.00142 0.00469 -2.10962 D57 2.06276 0.00035 0.00270 0.00456 0.00727 2.07003 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10612 -0.00020 0.00057 -0.00314 -0.00258 2.10353 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06276 -0.00035 -0.00270 -0.00456 -0.00727 -2.07003 D62 -2.44761 -0.00119 -0.00418 -0.00706 -0.01135 -2.45896 D63 1.69245 0.00108 0.00799 0.01027 0.01832 1.71076 D64 -0.40829 0.00005 0.00268 0.00356 0.00623 -0.40206 D65 2.44761 0.00119 0.00418 0.00706 0.01135 2.45896 D66 -1.69245 -0.00108 -0.00799 -0.01027 -0.01832 -1.71076 D67 0.40829 -0.00005 -0.00268 -0.00356 -0.00623 0.40206 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.13312 0.00035 0.01340 -0.00081 0.01252 -2.12060 D70 2.13841 -0.00008 0.00707 -0.00678 0.00028 2.13869 D71 2.13311 -0.00035 -0.01340 0.00081 -0.01252 2.12060 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.01166 -0.00043 -0.00632 -0.00597 -0.01224 -2.02390 D74 -2.13842 0.00008 -0.00707 0.00678 -0.00028 -2.13869 D75 2.01165 0.00043 0.00632 0.00597 0.01224 2.02389 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.84478 -0.00018 -0.00509 -0.00032 -0.00541 -1.85019 D78 0.24479 -0.00013 -0.00231 -0.00217 -0.00443 0.24036 D79 2.32954 -0.00030 -0.00474 -0.00222 -0.00711 2.32243 D80 1.84478 0.00018 0.00509 0.00032 0.00541 1.85019 D81 -0.24478 0.00013 0.00231 0.00217 0.00443 -0.24035 D82 -2.32954 0.00030 0.00474 0.00222 0.00711 -2.32242 Item Value Threshold Converged? Maximum Force 0.004987 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.028791 0.001800 NO RMS Displacement 0.007167 0.001200 NO Predicted change in Energy=-3.526312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583811 -0.077101 0.016235 2 6 0 -0.583787 -1.415311 0.016184 3 6 0 -0.482997 -2.040465 -1.357236 4 6 0 -0.483042 0.548161 -1.357137 5 1 0 -0.648518 0.534235 0.912956 6 1 0 -0.648474 -2.026718 0.912858 7 1 0 -0.502612 -3.132915 -1.323275 8 1 0 -0.502694 1.640608 -1.323093 9 6 0 0.821639 0.032263 -2.031868 10 1 0 0.884696 0.423388 -3.055092 11 1 0 1.685704 0.425518 -1.489179 12 6 0 0.821666 -1.524470 -2.031928 13 1 0 1.685745 -1.917738 -1.489270 14 1 0 0.884735 -1.915514 -3.055182 15 6 0 -3.546263 -0.746210 -1.176336 16 6 0 -1.649920 0.029581 -2.231298 17 6 0 -1.649894 -1.521858 -2.231357 18 1 0 -4.610801 -0.746219 -1.434351 19 1 0 -1.555455 0.441221 -3.242666 20 1 0 -1.555417 -1.933419 -3.242756 21 1 0 -3.420677 -0.746248 -0.085322 22 8 0 -2.940743 0.397828 -1.745475 23 8 0 -2.940703 -1.890185 -1.745559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338210 0.000000 3 C 2.398204 1.512368 0.000000 4 C 1.512368 2.398204 2.588626 0.000000 5 H 1.087211 2.146886 3.436604 2.276158 0.000000 6 H 2.146886 1.087210 2.276158 3.436604 2.560952 7 H 3.337495 2.179656 1.093153 3.681284 4.297674 8 H 2.179656 3.337495 3.681284 1.093153 2.499047 9 C 2.486358 2.874928 2.540355 1.556793 3.329463 10 H 3.440937 3.869107 3.289965 2.183878 4.255400 11 H 2.769403 3.287151 3.286601 2.176221 3.351218 12 C 2.874928 2.486358 1.556793 2.540355 3.882273 13 H 3.287153 2.769405 2.176221 3.286602 4.151102 14 H 3.869107 3.440937 2.183878 3.289964 4.908997 15 C 3.262829 3.262830 3.330378 3.330377 3.794944 16 C 2.489855 2.876722 2.531953 1.547479 3.338235 17 C 2.876721 2.489854 1.547479 2.531953 3.888055 18 H 4.332270 4.332271 4.326637 4.326636 4.780072 19 H 3.439940 3.874397 3.296025 2.171803 4.254454 20 H 3.874397 3.439940 2.171803 3.296026 4.917491 21 H 2.916484 2.916486 3.452930 3.452927 3.212640 22 O 2.980656 3.456321 3.483750 2.492730 3.512856 23 O 3.456318 2.980653 2.492729 3.483748 4.266101 6 7 8 9 10 6 H 0.000000 7 H 2.499047 0.000000 8 H 4.297674 4.773522 0.000000 9 C 3.882273 3.503440 2.200680 0.000000 10 H 4.908997 4.191790 2.531066 1.097243 0.000000 11 H 4.151100 4.180753 2.508608 1.093513 1.758892 12 C 3.329463 2.200680 3.503440 1.556733 2.201134 13 H 3.351220 2.508608 4.180754 2.200817 2.928199 14 H 4.255401 2.531066 4.191789 2.201134 2.338902 15 C 3.794946 3.870628 3.870626 4.518465 4.952886 16 C 3.888056 3.484566 2.176321 2.479594 2.694068 17 C 3.338235 2.176321 3.484566 2.926358 3.299496 18 H 4.780074 4.752460 4.752458 5.520368 5.847672 19 H 4.917491 4.191299 2.496316 2.698862 2.447415 20 H 4.254453 2.496316 4.191300 3.313692 3.397633 21 H 3.212643 3.967847 3.967842 4.732057 5.359460 22 O 4.266105 4.311482 2.768933 3.790933 4.043480 23 O 3.512853 2.768933 4.311480 4.234737 4.658452 11 12 13 14 15 11 H 0.000000 12 C 2.200817 0.000000 13 H 2.343257 1.093513 0.000000 14 H 2.928199 1.097243 1.758892 0.000000 15 C 5.370689 4.518465 5.370690 4.952885 0.000000 16 C 3.440044 2.926357 3.933106 3.299493 2.304541 17 C 3.933106 2.479594 3.440044 2.694067 2.304542 18 H 6.404838 5.520368 6.404839 5.847671 1.095360 19 H 3.685116 3.313689 4.375439 3.397628 3.105323 20 H 4.375441 2.698864 3.685117 2.447416 3.105322 21 H 5.423926 4.732058 5.423929 5.359461 1.098218 22 O 4.633624 4.234737 5.179949 4.658450 1.414000 23 O 5.179948 3.790933 4.633623 4.043480 1.414000 16 17 18 19 20 16 C 0.000000 17 C 1.551439 0.000000 18 H 3.162879 3.162879 0.000000 19 H 1.096009 2.210282 3.743682 0.000000 20 H 2.210282 1.096009 3.743680 2.374640 0.000000 21 H 2.888373 2.888374 1.798965 3.854601 3.854602 22 O 1.427533 2.363803 2.048105 2.040217 3.097691 23 O 2.363803 1.427533 2.048105 3.097692 2.040217 21 22 23 21 H 0.000000 22 O 2.072523 0.000000 23 O 2.072523 2.288012 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 0.629991 0.669103 1.480654 2 6 0 0.629992 -0.669107 1.480652 3 6 0 0.728996 -1.294313 0.107126 4 6 0 0.728995 1.294313 0.107130 5 1 0 0.566452 1.280472 2.377436 6 1 0 0.566454 -1.280480 2.377432 7 1 0 0.709407 -2.386761 0.141153 8 1 0 0.709404 2.386761 0.141160 9 6 0 2.032794 0.778368 -0.569267 10 1 0 2.094534 1.169455 -1.592586 11 1 0 2.897566 1.171629 -0.027710 12 6 0 2.032794 -0.778365 -0.569270 13 1 0 2.897567 -1.171628 -0.027716 14 1 0 2.094533 -1.169447 -1.592591 15 6 0 -2.334012 0.000000 0.291939 16 6 0 -0.439022 0.775720 -0.765503 17 6 0 -0.439022 -0.775719 -0.765504 18 1 0 -3.398882 0.000000 0.035300 19 1 0 -0.345857 1.187322 -1.777007 20 1 0 -0.345859 -1.187319 -1.777009 21 1 0 -2.207016 0.000000 1.382789 22 8 0 -1.729209 1.144006 -0.278025 23 8 0 -1.729208 -1.144006 -0.278024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388850 1.1640839 1.0613259 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1166203335 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585671935 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 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 0.000137561 0.001016993 -0.000235003 2 6 0.000137612 -0.001016939 -0.000235135 3 6 0.000282616 0.000616386 0.000752001 4 6 0.000282647 -0.000616385 0.000751935 5 1 -0.000025012 -0.000407878 -0.000169008 6 1 -0.000025027 0.000407857 -0.000168936 7 1 -0.000008163 -0.000467732 0.000033994 8 1 -0.000008175 0.000467697 0.000034035 9 6 -0.000021285 -0.000301033 -0.000039663 10 1 0.000016999 -0.000060326 -0.000162620 11 1 0.000445729 -0.000082764 0.000169107 12 6 -0.000021292 0.000301027 -0.000039622 13 1 0.000445725 0.000082773 0.000169121 14 1 0.000017002 0.000060336 -0.000162641 15 6 -0.000161038 0.000000001 -0.000791460 16 6 -0.001300598 0.001201925 0.000423104 17 6 -0.001300581 -0.001202014 0.000423046 18 1 -0.000715960 -0.000000015 -0.000115254 19 1 -0.000085973 0.000147558 -0.000558194 20 1 -0.000085958 -0.000147530 -0.000558193 21 1 -0.000115624 -0.000000023 0.000784406 22 8 0.001054420 -0.000973869 -0.000152521 23 8 0.001054376 0.000973954 -0.000152499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300598 RMS 0.000526109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801099 RMS 0.000250303 Search for a local minimum. Step number 3 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 3 DE= -3.75D-04 DEPred=-3.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 8.4853D-01 2.5593D-01 Trust test= 1.06D+00 RLast= 8.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01266 0.01620 Eigenvalues --- 0.01843 0.01963 0.02912 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05486 0.06542 0.06946 Eigenvalues --- 0.07469 0.07569 0.07740 0.07809 0.08290 Eigenvalues --- 0.08389 0.08813 0.09081 0.09850 0.10130 Eigenvalues --- 0.11741 0.12148 0.12370 0.14942 0.16000 Eigenvalues --- 0.16847 0.18518 0.20476 0.23425 0.24224 Eigenvalues --- 0.25535 0.25595 0.27280 0.27635 0.28068 Eigenvalues --- 0.30093 0.32525 0.32905 0.33014 0.33075 Eigenvalues --- 0.33179 0.33194 0.33353 0.33380 0.33766 Eigenvalues --- 0.34047 0.35473 0.35889 0.36214 0.36461 Eigenvalues --- 0.37858 0.39016 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.13330364D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08133 -0.08133 Iteration 1 RMS(Cart)= 0.00557898 RMS(Int)= 0.00002289 Iteration 2 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52885 0.00034 0.00036 0.00043 0.00078 2.52963 R2 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R3 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R4 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R5 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R6 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R7 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R8 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R9 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R10 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R11 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R12 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R13 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R14 2.94180 -0.00027 0.00041 -0.00136 -0.00095 2.94085 R15 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R16 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R17 2.06993 0.00072 0.00039 0.00206 0.00245 2.07238 R18 2.07533 0.00077 0.00058 0.00219 0.00276 2.07809 R19 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R20 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R21 2.93180 0.00064 0.00020 0.00274 0.00294 2.93474 R22 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R23 2.69765 -0.00075 -0.00127 -0.00196 -0.00322 2.69443 R24 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R25 2.69765 -0.00075 -0.00127 -0.00196 -0.00322 2.69443 A1 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A2 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 A3 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A4 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A5 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 A6 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A7 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A8 1.88853 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A9 1.90095 0.00009 -0.00010 0.00039 0.00030 1.90125 A10 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A11 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A12 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85111 A13 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A14 1.88853 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A15 1.90095 0.00009 -0.00010 0.00039 0.00030 1.90125 A16 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A17 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A18 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85111 A19 1.91156 0.00001 -0.00031 0.00052 0.00020 1.91177 A20 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A21 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A22 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 A23 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A24 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A25 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A26 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A27 1.91156 0.00001 -0.00031 0.00052 0.00020 1.91176 A28 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A29 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A30 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 A31 1.92319 -0.00014 -0.00255 -0.00143 -0.00398 1.91921 A32 1.89798 0.00025 0.00073 0.00115 0.00188 1.89986 A33 1.89798 0.00025 0.00073 0.00115 0.00188 1.89986 A34 1.92935 0.00011 0.00043 0.00013 0.00056 1.92991 A35 1.92935 0.00011 0.00043 0.00013 0.00056 1.92991 A36 1.88509 -0.00059 0.00033 -0.00108 -0.00079 1.88430 A37 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A38 1.90754 0.00001 -0.00057 0.00030 -0.00028 1.90726 A39 1.98575 0.00042 0.00005 0.00308 0.00314 1.98888 A40 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A41 1.83174 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A42 1.87035 -0.00009 0.00118 -0.00090 0.00029 1.87064 A43 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A44 1.90754 0.00001 -0.00057 0.00030 -0.00028 1.90726 A45 1.98575 0.00042 0.00005 0.00308 0.00314 1.98888 A46 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A47 1.83174 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A48 1.87035 -0.00009 0.00118 -0.00090 0.00029 1.87064 A49 1.89177 0.00060 0.00017 0.00421 0.00435 1.89612 A50 1.89177 0.00060 0.00017 0.00421 0.00435 1.89612 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14037 -0.00001 0.00008 0.00123 0.00130 -3.14151 D3 -3.14037 0.00001 -0.00008 -0.00123 -0.00130 3.14151 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12466 0.00003 0.00008 0.00049 0.00056 3.12522 D6 -1.00929 0.00000 0.00037 -0.00038 -0.00002 -1.00931 D7 0.99484 0.00008 -0.00022 0.00094 0.00071 0.99555 D8 -0.01812 0.00002 0.00015 0.00167 0.00182 -0.01629 D9 2.13112 -0.00001 0.00044 0.00080 0.00124 2.13236 D10 -2.14794 0.00007 -0.00015 0.00212 0.00198 -2.14597 D11 -3.12466 -0.00003 -0.00008 -0.00049 -0.00056 -3.12522 D12 1.00929 0.00000 -0.00037 0.00038 0.00002 1.00931 D13 -0.99484 -0.00008 0.00022 -0.00094 -0.00071 -0.99555 D14 0.01812 -0.00002 -0.00015 -0.00167 -0.00182 0.01629 D15 -2.13112 0.00001 -0.00044 -0.00080 -0.00124 -2.13236 D16 2.14794 -0.00007 0.00015 -0.00212 -0.00197 2.14597 D17 -0.95603 0.00002 0.00037 -0.00027 0.00010 -0.95593 D18 1.16799 -0.00012 0.00038 -0.00139 -0.00101 1.16697 D19 -3.07999 0.00002 0.00061 0.00062 0.00123 -3.07875 D20 -3.12082 0.00008 -0.00008 0.00069 0.00062 -3.12020 D21 -0.99681 -0.00006 -0.00007 -0.00043 -0.00050 -0.99731 D22 1.03840 0.00008 0.00017 0.00158 0.00175 1.04015 D23 1.08100 0.00010 0.00007 0.00055 0.00062 1.08162 D24 -3.07817 -0.00004 0.00008 -0.00057 -0.00049 -3.07867 D25 -1.04296 0.00010 0.00032 0.00144 0.00175 -1.04121 D26 0.94504 -0.00005 -0.00022 0.00031 0.00009 0.94513 D27 3.09441 -0.00006 -0.00124 -0.00107 -0.00231 3.09210 D28 -1.09915 0.00010 -0.00010 0.00001 -0.00008 -1.09923 D29 3.10368 -0.00004 0.00014 -0.00015 -0.00002 3.10366 D30 -1.03014 -0.00005 -0.00088 -0.00154 -0.00242 -1.03255 D31 1.05949 0.00012 0.00026 -0.00045 -0.00019 1.05930 D32 -1.08361 0.00004 -0.00010 0.00007 -0.00003 -1.08364 D33 1.06576 0.00002 -0.00112 -0.00132 -0.00243 1.06332 D34 -3.12780 0.00019 0.00002 -0.00023 -0.00021 -3.12801 D35 3.07999 -0.00002 -0.00061 -0.00062 -0.00123 3.07876 D36 -1.16798 0.00012 -0.00038 0.00139 0.00101 -1.16697 D37 0.95603 -0.00002 -0.00037 0.00027 -0.00010 0.95593 D38 -1.03840 -0.00008 -0.00017 -0.00158 -0.00175 -1.04015 D39 0.99681 0.00006 0.00007 0.00043 0.00050 0.99731 D40 3.12082 -0.00008 0.00008 -0.00069 -0.00062 3.12020 D41 1.04296 -0.00010 -0.00032 -0.00144 -0.00175 1.04121 D42 3.07817 0.00004 -0.00008 0.00057 0.00049 3.07867 D43 -1.08100 -0.00010 -0.00007 -0.00055 -0.00062 -1.08162 D44 -0.94504 0.00005 0.00022 -0.00031 -0.00009 -0.94513 D45 -3.09441 0.00006 0.00124 0.00107 0.00231 -3.09210 D46 1.09915 -0.00010 0.00010 -0.00001 0.00008 1.09923 D47 -3.10368 0.00004 -0.00014 0.00015 0.00001 -3.10366 D48 1.03014 0.00005 0.00088 0.00154 0.00242 1.03256 D49 -1.05949 -0.00012 -0.00026 0.00045 0.00019 -1.05930 D50 1.08362 -0.00004 0.00010 -0.00007 0.00003 1.08365 D51 -1.06576 -0.00002 0.00112 0.00132 0.00243 -1.06332 D52 3.12780 -0.00019 -0.00002 0.00023 0.00021 3.12801 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10354 -0.00009 0.00021 -0.00131 -0.00110 -2.10463 D55 2.10962 0.00002 -0.00038 0.00000 -0.00038 2.10924 D56 -2.10962 -0.00002 0.00038 0.00000 0.00038 -2.10924 D57 2.07003 -0.00011 0.00059 -0.00131 -0.00071 2.06931 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10353 0.00009 -0.00021 0.00131 0.00110 2.10463 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07003 0.00011 -0.00059 0.00131 0.00072 -2.06931 D62 -2.45896 0.00015 -0.00092 0.01113 0.01020 -2.44876 D63 1.71076 0.00009 0.00149 0.01208 0.01357 1.72433 D64 -0.40206 0.00027 0.00051 0.01253 0.01303 -0.38903 D65 2.45896 -0.00015 0.00092 -0.01113 -0.01020 2.44876 D66 -1.71076 -0.00009 -0.00149 -0.01208 -0.01357 -1.72433 D67 0.40206 -0.00027 -0.00051 -0.01253 -0.01303 0.38903 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12060 0.00005 0.00102 0.00081 0.00183 -2.11877 D70 2.13869 0.00027 0.00002 0.00269 0.00271 2.14140 D71 2.12060 -0.00005 -0.00102 -0.00081 -0.00182 2.11877 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02390 0.00022 -0.00100 0.00188 0.00089 -2.02301 D74 -2.13869 -0.00027 -0.00002 -0.00269 -0.00271 -2.14140 D75 2.02389 -0.00022 0.00100 -0.00188 -0.00088 2.02301 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.85019 0.00005 -0.00044 -0.00710 -0.00754 -1.85773 D78 0.24036 -0.00007 -0.00036 -0.00709 -0.00746 0.23290 D79 2.32243 -0.00016 -0.00058 -0.00877 -0.00936 2.31307 D80 1.85019 -0.00005 0.00044 0.00710 0.00754 1.85774 D81 -0.24035 0.00007 0.00036 0.00709 0.00746 -0.23290 D82 -2.32242 0.00016 0.00058 0.00877 0.00936 -2.31306 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.044140 0.001800 NO RMS Displacement 0.005578 0.001200 NO Predicted change in Energy=-2.962723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577881 -0.076895 0.017522 2 6 0 -0.577858 -1.415517 0.017471 3 6 0 -0.480611 -2.040568 -1.355183 4 6 0 -0.480655 0.548264 -1.355084 5 1 0 -0.641588 0.531625 0.915708 6 1 0 -0.641544 -2.024108 0.915610 7 1 0 -0.499612 -3.133641 -1.320729 8 1 0 -0.499694 1.641334 -1.320547 9 6 0 0.823155 0.032012 -2.033209 10 1 0 0.883474 0.422112 -3.057125 11 1 0 1.690063 0.423555 -1.492860 12 6 0 0.823181 -1.524219 -2.033269 13 1 0 1.690103 -1.915774 -1.492951 14 1 0 0.883513 -1.914238 -3.057215 15 6 0 -3.554210 -0.746210 -1.181234 16 6 0 -1.651414 0.030359 -2.227362 17 6 0 -1.651388 -1.522636 -2.227421 18 1 0 -4.617300 -0.746218 -1.450483 19 1 0 -1.557634 0.440954 -3.240159 20 1 0 -1.557595 -1.933151 -3.240249 21 1 0 -3.444034 -0.746249 -0.087087 22 8 0 -2.941068 0.396834 -1.742103 23 8 0 -2.941029 -1.889191 -1.742188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338622 0.000000 3 C 2.397873 1.511398 0.000000 4 C 1.511398 2.397873 2.588832 0.000000 5 H 1.086781 2.145287 3.434973 2.276549 0.000000 6 H 2.145287 1.086781 2.276549 3.434973 2.555733 7 H 3.337774 2.179186 1.093781 3.682114 4.296043 8 H 2.179186 3.337774 3.682114 1.093781 2.500484 9 C 2.486012 2.874624 2.540691 1.557655 3.330344 10 H 3.440643 3.868528 3.289700 2.184882 4.256902 11 H 2.770428 3.287362 3.286743 2.178658 3.354024 12 C 2.874624 2.486013 1.557655 2.540691 3.881818 13 H 3.287363 2.770429 2.178658 3.286744 4.150685 14 H 3.868528 3.440643 2.184881 3.289700 4.908391 15 C 3.277733 3.277733 3.339556 3.339555 3.809645 16 C 2.490679 2.877908 2.533815 1.549120 3.339148 17 C 2.877908 2.490679 1.549120 2.533815 3.888309 18 H 4.349705 4.349706 4.335507 4.335506 4.799795 19 H 3.441012 3.875383 3.297129 2.173684 4.256594 20 H 3.875383 3.441012 2.173685 3.297130 4.917943 21 H 2.945134 2.945135 3.473501 3.473500 3.239177 22 O 2.984183 3.459115 3.484894 2.495265 3.517064 23 O 3.459113 2.984182 2.495264 3.484893 4.267574 6 7 8 9 10 6 H 0.000000 7 H 2.500484 0.000000 8 H 4.296043 4.774975 0.000000 9 C 3.881817 3.504097 2.201756 0.000000 10 H 4.908391 4.191822 2.532856 1.097370 0.000000 11 H 4.150683 4.180663 2.511516 1.093989 1.759975 12 C 3.330345 2.201756 3.504097 1.556232 2.200028 13 H 3.354025 2.511516 4.180664 2.199397 2.926261 14 H 4.256902 2.532857 4.191822 2.200028 2.336350 15 C 3.809646 3.879414 3.879413 4.526899 4.957518 16 C 3.888309 3.487052 2.178076 2.482175 2.695856 17 C 3.339147 2.178076 3.487052 2.928825 3.300906 18 H 4.799795 4.761510 4.761509 5.526641 5.848488 19 H 4.917943 4.193011 2.499012 2.700392 2.448033 20 H 4.256593 2.499012 4.193012 3.314631 3.397001 21 H 3.239179 3.986369 3.986366 4.754155 5.377130 22 O 4.267577 4.313063 2.772507 3.793048 4.044385 23 O 3.517062 2.772508 4.313062 4.236130 4.658112 11 12 13 14 15 11 H 0.000000 12 C 2.199397 0.000000 13 H 2.339329 1.093989 0.000000 14 H 2.926261 1.097370 1.759975 0.000000 15 C 5.382180 4.526899 5.382181 4.957518 0.000000 16 C 3.443772 2.928824 3.936056 3.300905 2.306095 17 C 3.936056 2.482175 3.443772 2.695855 2.306095 18 H 6.415060 5.526641 6.415060 5.848487 1.096656 19 H 3.687938 3.314629 4.376608 3.396998 3.104005 20 H 4.376609 2.700393 3.687939 2.448033 3.104004 21 H 5.450101 4.754155 5.450102 5.377130 1.099680 22 O 4.637910 4.236130 5.182468 4.658111 1.413176 23 O 5.182467 3.793047 4.637910 4.044385 1.413176 16 17 18 19 20 16 C 0.000000 17 C 1.552995 0.000000 18 H 3.162766 3.162766 0.000000 19 H 1.096877 2.211360 3.738165 0.000000 20 H 2.211360 1.096877 3.738164 2.374104 0.000000 21 H 2.897824 2.897825 1.798722 3.861324 3.861324 22 O 1.425828 2.362874 2.049723 2.039610 3.096331 23 O 2.362874 1.425829 2.049723 3.096333 2.039610 21 22 23 21 H 0.000000 22 O 2.073329 0.000000 23 O 2.073329 2.286025 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 0.636579 0.669310 1.480446 2 6 0 0.636579 -0.669313 1.480444 3 6 0 0.730989 -1.294416 0.107617 4 6 0 0.730989 1.294416 0.107619 5 1 0 0.574732 1.277864 2.378739 6 1 0 0.574733 -1.277869 2.378736 7 1 0 0.712041 -2.387487 0.142150 8 1 0 0.712040 2.387487 0.142155 9 6 0 2.033391 0.778117 -0.573169 10 1 0 2.091609 1.168177 -1.597222 11 1 0 2.901416 1.169665 -0.034621 12 6 0 2.033391 -0.778115 -0.573171 13 1 0 2.901417 -1.169664 -0.034625 14 1 0 2.091608 -1.168172 -1.597225 15 6 0 -2.342223 0.000000 0.287846 16 6 0 -0.441573 0.776498 -0.762227 17 6 0 -0.441573 -0.776497 -0.762228 18 1 0 -3.405865 0.000000 0.020786 19 1 0 -0.349871 1.187053 -1.775230 20 1 0 -0.349872 -1.187051 -1.775232 21 1 0 -2.229795 0.000000 1.381764 22 8 0 -1.730218 1.143013 -0.274327 23 8 0 -1.730218 -1.143013 -0.274327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401448 1.1612321 1.0588951 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8144010058 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000640 0.000000 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701444 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 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 -0.000123225 0.000150949 -0.000075258 2 6 -0.000123206 -0.000150944 -0.000075303 3 6 0.000093867 -0.000005474 0.000335977 4 6 0.000093877 0.000005480 0.000335965 5 1 0.000001674 -0.000024891 -0.000073464 6 1 0.000001674 0.000024889 -0.000073449 7 1 0.000004945 -0.000091434 -0.000028734 8 1 0.000004942 0.000091430 -0.000028723 9 6 -0.000245974 -0.000130586 -0.000055622 10 1 0.000034800 0.000047403 -0.000022118 11 1 0.000016347 0.000070483 0.000043761 12 6 -0.000245987 0.000130571 -0.000055604 13 1 0.000016347 -0.000070480 0.000043758 14 1 0.000034808 -0.000047397 -0.000022127 15 6 -0.000248148 -0.000000024 0.000248327 16 6 -0.000250320 0.000267933 -0.000231615 17 6 -0.000250317 -0.000267942 -0.000231613 18 1 0.000051212 0.000000005 -0.000258419 19 1 -0.000013571 0.000033025 -0.000067096 20 1 -0.000013566 -0.000033027 -0.000067091 21 1 0.000110396 0.000000005 0.000057785 22 8 0.000524716 0.000180284 0.000150357 23 8 0.000524710 -0.000180257 0.000150307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524716 RMS 0.000161578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384892 RMS 0.000086427 Search for a local minimum. Step number 4 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 3 4 DE= -2.95D-05 DEPred=-2.96D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 8.4853D-01 1.2185D-01 Trust test= 9.96D-01 RLast= 4.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01052 0.01164 0.01621 Eigenvalues --- 0.01840 0.01966 0.03032 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04605 0.04831 0.04887 Eigenvalues --- 0.04944 0.05003 0.05535 0.06534 0.06854 Eigenvalues --- 0.07466 0.07565 0.07737 0.07817 0.08202 Eigenvalues --- 0.08376 0.08838 0.09660 0.10132 0.10208 Eigenvalues --- 0.11743 0.12147 0.12391 0.15065 0.16000 Eigenvalues --- 0.16865 0.18519 0.21661 0.23567 0.24233 Eigenvalues --- 0.25343 0.25536 0.27276 0.28069 0.28765 Eigenvalues --- 0.29801 0.32440 0.32905 0.33014 0.33071 Eigenvalues --- 0.33193 0.33194 0.33343 0.33380 0.33702 Eigenvalues --- 0.33877 0.34851 0.35907 0.36214 0.36233 Eigenvalues --- 0.37161 0.39042 0.51347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.87143226D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98735 0.03255 -0.01990 Iteration 1 RMS(Cart)= 0.00121816 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52963 0.00014 0.00008 0.00020 0.00028 2.52991 R2 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R3 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R4 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R5 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R6 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R7 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R8 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R9 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R10 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R11 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R12 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R13 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 R14 2.94085 0.00008 0.00011 -0.00031 -0.00020 2.94065 R15 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 R16 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R17 2.07238 0.00001 0.00007 0.00025 0.00032 2.07270 R18 2.07809 0.00007 0.00011 0.00041 0.00052 2.07861 R19 2.67052 0.00021 -0.00028 0.00042 0.00014 2.67065 R20 2.67052 0.00021 -0.00028 0.00042 0.00014 2.67065 R21 2.93474 0.00025 0.00001 0.00176 0.00177 2.93650 R22 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R23 2.69443 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R24 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R25 2.69443 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 A1 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A2 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 A3 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A4 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A5 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 A6 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A7 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A8 1.88823 0.00005 0.00005 0.00069 0.00074 1.88896 A9 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A10 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A11 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A12 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85087 A13 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A14 1.88823 0.00005 0.00005 0.00069 0.00074 1.88896 A15 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A16 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A17 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A18 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85087 A19 1.91177 0.00000 -0.00008 0.00021 0.00013 1.91190 A20 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A21 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A22 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A23 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A24 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A25 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A26 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A27 1.91176 0.00000 -0.00008 0.00021 0.00013 1.91190 A28 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A29 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A30 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A31 1.91921 0.00018 -0.00057 0.00139 0.00081 1.92002 A32 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A33 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A34 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A35 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A36 1.88430 0.00009 0.00009 0.00050 0.00059 1.88489 A37 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A38 1.90726 0.00009 -0.00014 0.00089 0.00076 1.90802 A39 1.98888 -0.00023 -0.00003 -0.00201 -0.00203 1.98685 A40 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A41 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A42 1.87064 0.00007 0.00029 0.00065 0.00094 1.87157 A43 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A44 1.90726 0.00009 -0.00014 0.00089 0.00076 1.90802 A45 1.98888 -0.00023 -0.00003 -0.00201 -0.00203 1.98685 A46 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A47 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A48 1.87064 0.00007 0.00029 0.00065 0.00094 1.87157 A49 1.89612 -0.00011 -0.00001 0.00090 0.00088 1.89700 A50 1.89612 -0.00011 -0.00001 0.00090 0.00088 1.89700 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14151 -0.00003 0.00000 -0.00001 -0.00001 -3.14152 D3 3.14151 0.00003 0.00000 0.00001 0.00001 3.14152 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12522 0.00001 0.00001 0.00026 0.00028 3.12550 D6 -1.00931 0.00010 0.00009 0.00092 0.00101 -1.00829 D7 0.99555 0.00003 -0.00006 0.00076 0.00069 0.99624 D8 -0.01629 -0.00002 0.00001 0.00025 0.00027 -0.01603 D9 2.13236 0.00006 0.00009 0.00091 0.00100 2.13337 D10 -2.14597 -0.00001 -0.00006 0.00075 0.00068 -2.14528 D11 -3.12522 -0.00001 -0.00001 -0.00026 -0.00028 -3.12550 D12 1.00931 -0.00010 -0.00009 -0.00092 -0.00101 1.00829 D13 -0.99555 -0.00003 0.00006 -0.00076 -0.00069 -0.99624 D14 0.01629 0.00002 -0.00001 -0.00025 -0.00027 0.01603 D15 -2.13236 -0.00006 -0.00009 -0.00091 -0.00100 -2.13337 D16 2.14597 0.00001 0.00006 -0.00075 -0.00068 2.14528 D17 -0.95593 0.00009 0.00009 0.00084 0.00093 -0.95500 D18 1.16697 0.00008 0.00010 0.00067 0.00078 1.16775 D19 -3.07875 0.00003 0.00013 0.00030 0.00044 -3.07832 D20 -3.12020 0.00002 -0.00003 0.00003 0.00000 -3.12020 D21 -0.99731 0.00000 -0.00001 -0.00014 -0.00015 -0.99746 D22 1.04015 -0.00004 0.00002 -0.00051 -0.00049 1.03966 D23 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D24 -3.07867 0.00000 0.00003 0.00003 0.00006 -3.07861 D25 -1.04121 -0.00004 0.00006 -0.00034 -0.00029 -1.04149 D26 0.94513 0.00001 -0.00005 0.00045 0.00039 0.94553 D27 3.09210 0.00004 -0.00027 0.00163 0.00136 3.09346 D28 -1.09923 0.00005 -0.00002 0.00178 0.00176 -1.09747 D29 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D30 -1.03255 0.00003 -0.00018 0.00139 0.00121 -1.03135 D31 1.05930 0.00004 0.00007 0.00154 0.00161 1.06091 D32 -1.08364 0.00001 -0.00002 0.00009 0.00006 -1.08358 D33 1.06332 0.00004 -0.00024 0.00127 0.00103 1.06435 D34 -3.12801 0.00005 0.00001 0.00142 0.00143 -3.12658 D35 3.07876 -0.00003 -0.00013 -0.00030 -0.00044 3.07832 D36 -1.16697 -0.00008 -0.00010 -0.00067 -0.00078 -1.16775 D37 0.95593 -0.00009 -0.00009 -0.00084 -0.00093 0.95500 D38 -1.04015 0.00004 -0.00002 0.00051 0.00049 -1.03966 D39 0.99731 0.00000 0.00001 0.00014 0.00015 0.99746 D40 3.12020 -0.00002 0.00003 -0.00003 0.00000 3.12020 D41 1.04121 0.00004 -0.00006 0.00034 0.00028 1.04149 D42 3.07867 0.00000 -0.00003 -0.00003 -0.00006 3.07861 D43 -1.08162 -0.00002 -0.00001 -0.00020 -0.00021 -1.08183 D44 -0.94513 -0.00001 0.00005 -0.00045 -0.00039 -0.94552 D45 -3.09210 -0.00004 0.00027 -0.00163 -0.00136 -3.09346 D46 1.09923 -0.00005 0.00002 -0.00178 -0.00176 1.09747 D47 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D48 1.03256 -0.00003 0.00018 -0.00139 -0.00121 1.03135 D49 -1.05930 -0.00004 -0.00007 -0.00154 -0.00161 -1.06091 D50 1.08365 -0.00001 0.00002 -0.00009 -0.00006 1.08358 D51 -1.06332 -0.00004 0.00024 -0.00127 -0.00103 -1.06435 D52 3.12801 -0.00005 -0.00001 -0.00142 -0.00143 3.12658 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10463 0.00005 0.00007 0.00031 0.00037 -2.10426 D55 2.10924 0.00004 -0.00009 0.00054 0.00045 2.10970 D56 -2.10924 -0.00004 0.00009 -0.00054 -0.00045 -2.10970 D57 2.06931 0.00001 0.00015 -0.00023 -0.00008 2.06923 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10463 -0.00005 -0.00007 -0.00031 -0.00037 2.10426 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06931 -0.00001 -0.00015 0.00023 0.00008 -2.06923 D62 -2.44876 0.00015 -0.00035 0.00648 0.00612 -2.44264 D63 1.72433 0.00001 0.00019 0.00538 0.00558 1.72991 D64 -0.38903 0.00005 -0.00004 0.00534 0.00530 -0.38373 D65 2.44876 -0.00015 0.00035 -0.00648 -0.00612 2.44264 D66 -1.72433 -0.00001 -0.00019 -0.00538 -0.00558 -1.72991 D67 0.38903 -0.00005 0.00004 -0.00534 -0.00530 0.38373 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11877 -0.00010 0.00023 -0.00138 -0.00115 -2.11993 D70 2.14140 -0.00023 -0.00003 -0.00248 -0.00251 2.13889 D71 2.11877 0.00010 -0.00023 0.00138 0.00115 2.11992 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02301 -0.00012 -0.00025 -0.00110 -0.00135 -2.02437 D74 -2.14140 0.00023 0.00003 0.00248 0.00251 -2.13890 D75 2.02301 0.00012 0.00025 0.00110 0.00135 2.02436 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.85773 0.00004 -0.00001 -0.00181 -0.00182 -1.85956 D78 0.23290 -0.00004 0.00001 -0.00317 -0.00316 0.22974 D79 2.31307 0.00001 -0.00002 -0.00214 -0.00216 2.31090 D80 1.85774 -0.00004 0.00001 0.00181 0.00182 1.85956 D81 -0.23290 0.00004 -0.00001 0.00317 0.00316 -0.22974 D82 -2.31306 -0.00001 0.00002 0.00214 0.00216 -2.31090 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005581 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-4.799873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578781 -0.076822 0.016875 2 6 0 -0.578758 -1.415590 0.016824 3 6 0 -0.480188 -2.040817 -1.355279 4 6 0 -0.480232 0.548514 -1.355180 5 1 0 -0.643378 0.531218 0.915161 6 1 0 -0.643334 -2.023701 0.915063 7 1 0 -0.498937 -3.134070 -1.320939 8 1 0 -0.499018 1.641763 -1.320757 9 6 0 0.823129 0.031960 -2.033580 10 1 0 0.883599 0.422297 -3.057462 11 1 0 1.690113 0.423507 -1.493103 12 6 0 0.823156 -1.524167 -2.033639 13 1 0 1.690153 -1.915726 -1.493193 14 1 0 0.883638 -1.914423 -3.057552 15 6 0 -3.553375 -0.746210 -1.180175 16 6 0 -1.651192 0.030827 -2.227493 17 6 0 -1.651166 -1.523104 -2.227552 18 1 0 -4.615614 -0.746218 -1.453436 19 1 0 -1.558645 0.441971 -3.240384 20 1 0 -1.558605 -1.934167 -3.240475 21 1 0 -3.446372 -0.746249 -0.085436 22 8 0 -2.938925 0.397137 -1.739174 23 8 0 -2.938886 -1.889495 -1.739260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338769 0.000000 3 C 2.397875 1.511056 0.000000 4 C 1.511056 2.397875 2.589331 0.000000 5 H 1.086648 2.145052 3.434661 2.276261 0.000000 6 H 2.145052 1.086648 2.276261 3.434661 2.554919 7 H 3.338096 2.179255 1.093952 3.682790 4.295968 8 H 2.179255 3.338096 3.682790 1.093952 2.500695 9 C 2.486272 2.874864 2.540695 1.557499 3.330912 10 H 3.440817 3.868792 3.290026 2.184887 4.257377 11 H 2.770964 3.287846 3.286654 2.178313 3.355073 12 C 2.874864 2.486273 1.557499 2.540695 3.882107 13 H 3.287847 2.770965 2.178313 3.286654 4.151273 14 H 3.868792 3.440817 2.184887 3.290026 4.908705 15 C 3.275548 3.275549 3.339334 3.339333 3.806618 16 C 2.489747 2.877359 2.534506 1.549218 3.338017 17 C 2.877359 2.489747 1.549218 2.534506 3.887483 18 H 4.348094 4.348094 4.334440 4.334440 4.797995 19 H 3.440787 3.875579 3.298625 2.174470 4.256082 20 H 3.875579 3.440787 2.174470 3.298625 4.917832 21 H 2.946469 2.946469 3.476587 3.476585 3.238811 22 O 2.979702 3.455416 3.483732 2.493098 3.511839 23 O 3.455414 2.979701 2.493098 3.483731 4.263234 6 7 8 9 10 6 H 0.000000 7 H 2.500695 0.000000 8 H 4.295968 4.775832 0.000000 9 C 3.882107 3.504206 2.201739 0.000000 10 H 4.908705 4.192214 2.532760 1.097431 0.000000 11 H 4.151273 4.180661 2.511204 1.094113 1.760025 12 C 3.330912 2.201739 3.504206 1.556127 2.200134 13 H 3.355074 2.511204 4.180661 2.199370 2.926400 14 H 4.257377 2.532760 4.192214 2.200134 2.336720 15 C 3.806618 3.879598 3.879597 4.526327 4.957454 16 C 3.887483 3.487994 2.178254 2.481909 2.695786 17 C 3.338017 2.178254 3.487994 2.928820 3.301267 18 H 4.797995 4.760926 4.760926 5.524677 5.846338 19 H 4.917832 4.194677 2.499456 2.701358 2.449163 20 H 4.256082 2.499456 4.194677 3.315858 3.398643 21 H 3.238812 3.989427 3.989425 4.757049 5.380249 22 O 4.263235 4.312526 2.770796 3.791185 4.043539 23 O 3.511838 2.770796 4.312526 4.234545 4.657620 11 12 13 14 15 11 H 0.000000 12 C 2.199370 0.000000 13 H 2.339233 1.094113 0.000000 14 H 2.926400 1.097431 1.760025 0.000000 15 C 5.381480 4.526328 5.381480 4.957454 0.000000 16 C 3.443522 2.928820 3.936096 3.301266 2.306288 17 C 3.936096 2.481909 3.443522 2.695786 2.306288 18 H 6.413425 5.524677 6.413425 5.846337 1.096824 19 H 3.688869 3.315857 4.377910 3.398641 3.104060 20 H 4.377911 2.701358 3.688870 2.449163 3.104059 21 H 5.452828 4.757049 5.452829 5.380250 1.099956 22 O 4.635649 4.234545 5.180560 4.657619 1.413249 23 O 5.180560 3.791185 4.635649 4.043539 1.413249 16 17 18 19 20 16 C 0.000000 17 C 1.553931 0.000000 18 H 3.160816 3.160816 0.000000 19 H 1.097065 2.212670 3.734975 0.000000 20 H 2.212670 1.097065 3.734974 2.376138 0.000000 21 H 2.900849 2.900850 1.799597 3.863817 3.863817 22 O 1.425095 2.363083 2.049437 2.039808 3.097445 23 O 2.363083 1.425095 2.049437 3.097446 2.039808 21 22 23 21 H 0.000000 22 O 2.073568 0.000000 23 O 2.073568 2.286632 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 0.633619 0.669383 1.480107 2 6 0 0.633619 -0.669385 1.480106 3 6 0 0.730907 -1.294665 0.107936 4 6 0 0.730907 1.294665 0.107937 5 1 0 0.569865 1.277458 2.378430 6 1 0 0.569866 -1.277461 2.378428 7 1 0 0.712171 -2.387916 0.142334 8 1 0 0.712170 2.387916 0.142337 9 6 0 2.033630 0.778064 -0.571651 10 1 0 2.093156 1.168361 -1.595604 11 1 0 2.901120 1.169617 -0.031993 12 6 0 2.033630 -0.778063 -0.571652 13 1 0 2.901121 -1.169616 -0.031995 14 1 0 2.093156 -1.168358 -1.595606 15 6 0 -2.342095 0.000000 0.285840 16 6 0 -0.440871 0.776966 -0.763270 17 6 0 -0.440870 -0.776965 -0.763271 18 1 0 -3.404586 0.000000 0.013564 19 1 0 -0.349255 1.188070 -1.776262 20 1 0 -0.349256 -1.188068 -1.776263 21 1 0 -2.234077 0.000000 1.380479 22 8 0 -1.728144 1.143316 -0.273772 23 8 0 -1.728144 -1.143316 -0.273771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401120 1.1622252 1.0594496 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9046876540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000420 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585707391 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0092 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 -0.000020866 -0.000093322 0.000004545 2 6 -0.000020863 0.000093319 0.000004545 3 6 0.000075492 -0.000024434 -0.000001524 4 6 0.000075495 0.000024445 -0.000001525 5 1 -0.000011998 0.000043674 -0.000011603 6 1 -0.000011996 -0.000043674 -0.000011604 7 1 -0.000004426 0.000021790 -0.000016612 8 1 -0.000004425 -0.000021789 -0.000016613 9 6 -0.000055631 -0.000033863 0.000040716 10 1 0.000009753 0.000025017 0.000013910 11 1 -0.000005547 0.000021835 -0.000016374 12 6 -0.000055636 0.000033855 0.000040714 13 1 -0.000005548 -0.000021833 -0.000016373 14 1 0.000009757 -0.000025015 0.000013909 15 6 -0.000414911 -0.000000020 0.000188054 16 6 0.000022562 -0.000050934 -0.000161195 17 6 0.000022558 0.000050938 -0.000161178 18 1 0.000081947 0.000000001 -0.000076740 19 1 -0.000003128 -0.000042014 0.000021287 20 1 -0.000003127 0.000042008 0.000021294 21 1 0.000072065 0.000000010 -0.000135900 22 8 0.000124239 0.000127181 0.000139150 23 8 0.000124233 -0.000127176 0.000139116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414911 RMS 0.000081682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131497 RMS 0.000031792 Search for a local minimum. Step number 5 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 3 4 5 DE= -5.95D-06 DEPred=-4.80D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.3019D-02 Trust test= 1.24D+00 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00729 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02956 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04614 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05470 0.06535 0.06668 Eigenvalues --- 0.07455 0.07566 0.07740 0.07893 0.08384 Eigenvalues --- 0.08467 0.08780 0.09216 0.10140 0.10370 Eigenvalues --- 0.11745 0.12150 0.12553 0.15300 0.16000 Eigenvalues --- 0.16852 0.18523 0.21769 0.23884 0.24230 Eigenvalues --- 0.25536 0.25930 0.27233 0.28070 0.28841 Eigenvalues --- 0.29990 0.32674 0.32905 0.33014 0.33070 Eigenvalues --- 0.33194 0.33196 0.33359 0.33380 0.33794 Eigenvalues --- 0.34443 0.35570 0.35919 0.36214 0.37146 Eigenvalues --- 0.39053 0.39390 0.52177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.07378714D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37705 -0.33505 -0.06613 0.02413 Iteration 1 RMS(Cart)= 0.00117650 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R2 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R3 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R4 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R5 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R6 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R7 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R8 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R11 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R12 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R13 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94047 R15 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R17 2.07270 -0.00006 0.00011 -0.00014 -0.00003 2.07266 R18 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R19 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R20 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R21 2.93650 -0.00006 0.00073 -0.00054 0.00019 2.93670 R22 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R23 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R24 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R25 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 A1 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A2 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 A3 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A4 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A5 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 A6 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A7 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A8 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A9 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A10 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A11 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A12 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A13 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A14 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A15 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A16 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A17 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A18 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A19 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A20 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A21 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A22 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A23 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A24 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A25 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A26 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A27 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A28 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A29 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A30 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A31 1.92002 0.00009 0.00090 0.00018 0.00107 1.92109 A32 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A33 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A34 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A35 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A36 1.88489 -0.00005 0.00009 0.00010 0.00018 1.88507 A37 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A38 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A39 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A40 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A41 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A42 1.87157 0.00002 0.00002 0.00056 0.00057 1.87215 A43 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A44 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A45 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A46 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A47 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A48 1.87157 0.00002 0.00002 0.00056 0.00057 1.87215 A49 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 A50 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14152 0.00000 0.00003 0.00057 0.00060 -3.14093 D3 3.14152 0.00000 -0.00003 -0.00057 -0.00060 3.14093 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12550 0.00000 0.00010 -0.00009 0.00001 3.12551 D6 -1.00829 0.00000 0.00027 0.00007 0.00034 -1.00795 D7 0.99624 0.00002 0.00036 0.00017 0.00053 0.99678 D8 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D9 2.13337 0.00000 0.00030 0.00062 0.00092 2.13428 D10 -2.14528 0.00002 0.00039 0.00073 0.00111 -2.14417 D11 -3.12550 0.00000 -0.00010 0.00009 -0.00001 -3.12551 D12 1.00829 0.00000 -0.00027 -0.00007 -0.00034 1.00795 D13 -0.99624 -0.00002 -0.00036 -0.00017 -0.00053 -0.99678 D14 0.01603 0.00000 -0.00013 -0.00046 -0.00059 0.01544 D15 -2.13337 0.00000 -0.00030 -0.00062 -0.00092 -2.13428 D16 2.14528 -0.00002 -0.00039 -0.00073 -0.00111 2.14417 D17 -0.95500 0.00001 0.00025 0.00003 0.00027 -0.95472 D18 1.16775 0.00002 0.00014 0.00031 0.00045 1.16820 D19 -3.07832 0.00000 0.00003 -0.00002 0.00002 -3.07830 D20 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D21 -0.99746 0.00001 -0.00006 0.00005 -0.00001 -0.99746 D22 1.03966 -0.00002 -0.00016 -0.00027 -0.00043 1.03923 D23 1.08183 -0.00001 0.00008 -0.00017 -0.00008 1.08175 D24 -3.07861 0.00000 -0.00002 0.00011 0.00009 -3.07852 D25 -1.04149 -0.00002 -0.00013 -0.00021 -0.00034 -1.04183 D26 0.94553 0.00002 0.00022 0.00022 0.00044 0.94596 D27 3.09346 0.00001 0.00078 -0.00019 0.00059 3.09405 D28 -1.09747 0.00002 0.00069 0.00025 0.00094 -1.09653 D29 3.10390 0.00001 0.00005 0.00012 0.00017 3.10407 D30 -1.03135 0.00000 0.00062 -0.00029 0.00033 -1.03102 D31 1.06091 0.00000 0.00052 0.00015 0.00068 1.06159 D32 -1.08358 0.00001 0.00005 0.00012 0.00017 -1.08341 D33 1.06435 0.00000 0.00062 -0.00029 0.00033 1.06468 D34 -3.12658 0.00001 0.00053 0.00015 0.00068 -3.12589 D35 3.07832 0.00000 -0.00003 0.00002 -0.00002 3.07830 D36 -1.16775 -0.00002 -0.00014 -0.00031 -0.00045 -1.16820 D37 0.95500 -0.00001 -0.00025 -0.00003 -0.00028 0.95472 D38 -1.03966 0.00002 0.00016 0.00027 0.00043 -1.03923 D39 0.99746 -0.00001 0.00006 -0.00005 0.00001 0.99746 D40 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D41 1.04149 0.00002 0.00013 0.00021 0.00034 1.04183 D42 3.07861 0.00000 0.00002 -0.00011 -0.00009 3.07852 D43 -1.08183 0.00001 -0.00008 0.00017 0.00008 -1.08175 D44 -0.94552 -0.00002 -0.00022 -0.00022 -0.00044 -0.94596 D45 -3.09346 -0.00001 -0.00078 0.00019 -0.00059 -3.09405 D46 1.09747 -0.00002 -0.00069 -0.00025 -0.00094 1.09653 D47 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10407 D48 1.03135 0.00000 -0.00062 0.00029 -0.00033 1.03102 D49 -1.06091 0.00000 -0.00052 -0.00015 -0.00068 -1.06159 D50 1.08358 -0.00001 -0.00005 -0.00012 -0.00017 1.08341 D51 -1.06435 0.00000 -0.00062 0.00029 -0.00033 -1.06468 D52 3.12658 -0.00001 -0.00053 -0.00015 -0.00068 3.12589 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10426 0.00000 0.00003 -0.00007 -0.00004 -2.10430 D55 2.10970 0.00000 0.00027 -0.00021 0.00006 2.10975 D56 -2.10970 0.00000 -0.00027 0.00021 -0.00006 -2.10975 D57 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06914 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10426 0.00000 -0.00003 0.00007 0.00004 2.10430 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06923 0.00000 0.00024 -0.00014 0.00010 -2.06914 D62 -2.44264 0.00007 0.00301 0.00270 0.00572 -2.43692 D63 1.72991 -0.00003 0.00223 0.00255 0.00478 1.73468 D64 -0.38373 0.00007 0.00239 0.00355 0.00595 -0.37779 D65 2.44264 -0.00007 -0.00301 -0.00270 -0.00572 2.43692 D66 -1.72991 0.00003 -0.00223 -0.00255 -0.00478 -1.73468 D67 0.38373 -0.00007 -0.00239 -0.00355 -0.00595 0.37779 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11993 -0.00002 -0.00066 0.00017 -0.00049 -2.12042 D70 2.13889 -0.00005 -0.00084 -0.00040 -0.00124 2.13766 D71 2.11992 0.00002 0.00066 -0.00017 0.00049 2.12042 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02437 -0.00003 -0.00018 -0.00056 -0.00074 -2.02511 D74 -2.13890 0.00005 0.00084 0.00040 0.00124 -2.13766 D75 2.02436 0.00003 0.00018 0.00056 0.00074 2.02511 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.85956 -0.00002 -0.00087 -0.00201 -0.00288 -1.86244 D78 0.22974 -0.00003 -0.00140 -0.00206 -0.00347 0.22627 D79 2.31090 -0.00003 -0.00104 -0.00216 -0.00320 2.30771 D80 1.85956 0.00002 0.00087 0.00201 0.00288 1.86244 D81 -0.22974 0.00003 0.00140 0.00206 0.00346 -0.22627 D82 -2.31090 0.00003 0.00104 0.00216 0.00320 -2.30771 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008083 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-1.406830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578406 -0.076807 0.016695 2 6 0 -0.578383 -1.415604 0.016644 3 6 0 -0.479483 -2.040794 -1.355340 4 6 0 -0.479528 0.548490 -1.355241 5 1 0 -0.643750 0.531365 0.914809 6 1 0 -0.643706 -2.023847 0.914711 7 1 0 -0.498215 -3.134085 -1.321202 8 1 0 -0.498296 1.641778 -1.321020 9 6 0 0.823483 0.031911 -2.033882 10 1 0 0.883745 0.422488 -3.057702 11 1 0 1.690608 0.423624 -1.493671 12 6 0 0.823509 -1.524118 -2.033942 13 1 0 1.690648 -1.915843 -1.493761 14 1 0 0.883784 -1.914615 -3.057792 15 6 0 -3.554534 -0.746210 -1.179954 16 6 0 -1.651085 0.030878 -2.226983 17 6 0 -1.651059 -1.523155 -2.227043 18 1 0 -4.615678 -0.746218 -1.457363 19 1 0 -1.559597 0.441943 -3.240018 20 1 0 -1.559557 -1.934139 -3.240109 21 1 0 -3.450649 -0.746250 -0.085043 22 8 0 -2.937755 0.397396 -1.736427 23 8 0 -2.937716 -1.889754 -1.736513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338797 0.000000 3 C 2.397813 1.510954 0.000000 4 C 1.510954 2.397813 2.589284 0.000000 5 H 1.086624 2.145148 3.434612 2.276047 0.000000 6 H 2.145148 1.086624 2.276047 3.434612 2.555212 7 H 3.338165 2.179320 1.093984 3.682780 4.296097 8 H 2.179320 3.338165 3.682780 1.093984 2.500621 9 C 2.486358 2.874923 2.540521 1.557320 3.331217 10 H 3.440799 3.868851 3.290014 2.184666 4.257457 11 H 2.771292 3.288180 3.286607 2.178128 3.355832 12 C 2.874923 2.486358 1.557320 2.540521 3.882394 13 H 3.288180 2.771292 2.178128 3.286607 4.152041 14 H 3.868851 3.440799 2.184666 3.290013 4.908944 15 C 3.276798 3.276798 3.341054 3.341053 3.806953 16 C 2.489243 2.876954 2.534608 1.549324 3.337075 17 C 2.876954 2.489243 1.549324 2.534608 3.886766 18 H 4.349773 4.349773 4.335256 4.335256 4.799545 19 H 3.440643 3.875450 3.298885 2.174923 4.255510 20 H 3.875450 3.440643 2.174923 3.298885 4.917393 21 H 2.950981 2.950981 3.480995 3.480994 3.242019 22 O 2.977387 3.453529 3.483260 2.492191 3.508484 23 O 3.453529 2.977387 2.492191 3.483259 4.260705 6 7 8 9 10 6 H 0.000000 7 H 2.500621 0.000000 8 H 4.296097 4.775863 0.000000 9 C 3.882394 3.504044 2.201578 0.000000 10 H 4.908944 4.192190 2.532345 1.097447 0.000000 11 H 4.152041 4.180667 2.510978 1.094154 1.759893 12 C 3.331217 2.201578 3.504044 1.556029 2.200225 13 H 3.355832 2.510978 4.180668 2.199420 2.926567 14 H 4.257457 2.532345 4.192190 2.200225 2.337104 15 C 3.806953 3.881105 3.881105 4.527879 4.958842 16 C 3.886766 3.488057 2.178231 2.482091 2.696074 17 C 3.337075 2.178231 3.488057 2.928975 3.301629 18 H 4.799545 4.761717 4.761717 5.524702 5.845564 19 H 4.917393 4.194802 2.499704 2.702214 2.450212 20 H 4.255510 2.499704 4.194802 3.316507 3.399514 21 H 3.242020 3.993334 3.993333 4.761482 5.384201 22 O 4.260705 4.312207 2.769839 3.790642 4.043546 23 O 3.508483 2.769839 4.312206 4.234128 4.657850 11 12 13 14 15 11 H 0.000000 12 C 2.199420 0.000000 13 H 2.339466 1.094154 0.000000 14 H 2.926567 1.097447 1.759893 0.000000 15 C 5.383162 4.527880 5.383163 4.958842 0.000000 16 C 3.443676 2.928975 3.936307 3.301628 2.307218 17 C 3.936307 2.482091 3.443676 2.696074 2.307218 18 H 6.413976 5.524702 6.413976 5.845564 1.096806 19 H 3.689702 3.316506 4.378660 3.399513 3.104085 20 H 4.378660 2.702215 3.689702 2.450212 3.104085 21 H 5.457597 4.761482 5.457597 5.384202 1.099828 22 O 4.634799 4.234128 5.179968 4.657850 1.413476 23 O 5.179968 3.790642 4.634799 4.043546 1.413476 16 17 18 19 20 16 C 0.000000 17 C 1.554033 0.000000 18 H 3.159906 3.159906 0.000000 19 H 1.097080 2.212712 3.732187 0.000000 20 H 2.212712 1.097080 3.732186 2.376082 0.000000 21 H 2.903492 2.903493 1.800154 3.865456 3.865456 22 O 1.424957 2.363220 2.049672 2.040121 3.097830 23 O 2.363220 1.424957 2.049672 3.097830 2.040121 21 22 23 21 H 0.000000 22 O 2.073175 0.000000 23 O 2.073175 2.287150 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 0.632589 0.669398 1.479913 2 6 0 0.632589 -0.669399 1.479913 3 6 0 0.731215 -1.294642 0.107934 4 6 0 0.731214 1.294642 0.107935 5 1 0 0.567428 1.277605 2.378017 6 1 0 0.567428 -1.277607 2.378016 7 1 0 0.712471 -2.387932 0.142117 8 1 0 0.712471 2.387932 0.142118 9 6 0 2.034086 0.778015 -0.570937 10 1 0 2.094158 1.168552 -1.594783 11 1 0 2.901321 1.169733 -0.030907 12 6 0 2.034086 -0.778014 -0.570937 13 1 0 2.901321 -1.169733 -0.030908 14 1 0 2.094158 -1.168551 -1.594784 15 6 0 -2.343780 0.000000 0.283861 16 6 0 -0.440519 0.777017 -0.763563 17 6 0 -0.440519 -0.777016 -0.763563 18 1 0 -3.404978 0.000000 0.006656 19 1 0 -0.349219 1.188042 -1.776631 20 1 0 -0.349219 -1.188041 -1.776632 21 1 0 -2.239685 0.000000 1.378752 22 8 0 -1.727089 1.143575 -0.272773 23 8 0 -1.727089 -1.143575 -0.272773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404777 1.1623218 1.0593412 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9082163421 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000216 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585709213 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0092 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 -0.000015039 -0.000119412 0.000035785 2 6 -0.000015041 0.000119405 0.000035801 3 6 0.000010065 -0.000039717 -0.000097571 4 6 0.000010064 0.000039722 -0.000097568 5 1 -0.000003906 0.000032803 0.000013267 6 1 -0.000003905 -0.000032800 0.000013260 7 1 -0.000002872 0.000042163 0.000003763 8 1 -0.000002871 -0.000042161 0.000003759 9 6 0.000018964 0.000024388 0.000027071 10 1 0.000003271 -0.000002507 0.000006950 11 1 -0.000014229 -0.000007185 -0.000018464 12 6 0.000018965 -0.000024387 0.000027062 13 1 -0.000014231 0.000007185 -0.000018462 14 1 0.000003272 0.000002507 0.000006952 15 6 0.000021485 -0.000000002 -0.000000215 16 6 0.000043336 -0.000162363 -0.000033975 17 6 0.000043330 0.000162367 -0.000033957 18 1 0.000045465 -0.000000001 -0.000008630 19 1 0.000001969 -0.000024333 0.000024959 20 1 0.000001969 0.000024329 0.000024963 21 1 -0.000026009 0.000000003 -0.000056726 22 8 -0.000062025 0.000090063 0.000070997 23 8 -0.000062028 -0.000090066 0.000070980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162367 RMS 0.000049119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108636 RMS 0.000020833 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -1.82D-06 DEPred=-1.41D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9379D-02 Trust test= 1.29D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03034 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05012 0.05502 0.06535 0.06873 Eigenvalues --- 0.07487 0.07567 0.07741 0.07930 0.08388 Eigenvalues --- 0.08430 0.08788 0.09269 0.10145 0.10594 Eigenvalues --- 0.11746 0.12149 0.12701 0.15069 0.16000 Eigenvalues --- 0.16847 0.18526 0.21787 0.24076 0.24229 Eigenvalues --- 0.25536 0.25909 0.27387 0.28070 0.28694 Eigenvalues --- 0.30306 0.32823 0.32905 0.33014 0.33127 Eigenvalues --- 0.33194 0.33214 0.33376 0.33380 0.33822 Eigenvalues --- 0.34202 0.35747 0.35931 0.36214 0.37057 Eigenvalues --- 0.39064 0.39538 0.52409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.50746126D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36355 -0.41504 0.03734 0.01449 -0.00034 Iteration 1 RMS(Cart)= 0.00071038 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00007 0.00000 -0.00009 -0.00009 2.52987 R2 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R12 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 R14 2.94047 -0.00001 -0.00004 -0.00005 -0.00009 2.94038 R15 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 R16 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R18 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R19 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R20 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R21 2.93670 -0.00011 -0.00006 -0.00037 -0.00044 2.93626 R22 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R23 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R24 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R25 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A3 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A4 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A5 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A6 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A7 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A8 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A9 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A12 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A13 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A14 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A15 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A18 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A19 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A20 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A23 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A24 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A27 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A28 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A29 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.92109 0.00000 0.00039 -0.00026 0.00013 1.92123 A32 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A33 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A34 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A35 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A36 1.88507 0.00004 0.00005 0.00044 0.00049 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A39 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A40 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A42 1.87215 0.00000 0.00016 -0.00002 0.00015 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A45 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A46 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A47 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A48 1.87215 0.00000 0.00016 -0.00002 0.00015 1.87229 A49 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89818 A50 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89818 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14072 D3 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D6 -1.00795 -0.00001 0.00007 -0.00003 0.00005 -1.00791 D7 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D8 -0.01544 0.00000 0.00018 -0.00003 0.00014 -0.01529 D9 2.13428 -0.00001 0.00027 -0.00002 0.00025 2.13453 D10 -2.14417 0.00001 0.00034 0.00013 0.00047 -2.14370 D11 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D12 1.00795 0.00001 -0.00007 0.00003 -0.00005 1.00791 D13 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D14 0.01544 0.00000 -0.00018 0.00003 -0.00014 0.01529 D15 -2.13428 0.00001 -0.00027 0.00002 -0.00025 -2.13453 D16 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14370 D17 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D18 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D19 -3.07830 0.00000 -0.00003 0.00006 0.00002 -3.07828 D20 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D21 -0.99746 0.00000 0.00001 0.00000 0.00002 -0.99745 D22 1.03923 0.00000 -0.00016 0.00011 -0.00004 1.03918 D23 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D24 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D25 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D26 0.94596 0.00002 0.00014 0.00016 0.00029 0.94626 D27 3.09405 0.00001 0.00017 0.00007 0.00024 3.09430 D28 -1.09653 0.00000 0.00025 -0.00003 0.00022 -1.09630 D29 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D30 -1.03102 -0.00001 0.00009 -0.00015 -0.00007 -1.03109 D31 1.06159 -0.00002 0.00017 -0.00025 -0.00009 1.06150 D32 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D33 1.06468 -0.00001 0.00010 -0.00003 0.00006 1.06475 D34 -3.12589 -0.00002 0.00018 -0.00013 0.00004 -3.12585 D35 3.07830 0.00000 0.00003 -0.00006 -0.00003 3.07828 D36 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D37 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D38 -1.03923 0.00000 0.00016 -0.00011 0.00004 -1.03918 D39 0.99746 0.00000 -0.00001 0.00000 -0.00002 0.99745 D40 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D41 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D42 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D43 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D44 -0.94596 -0.00002 -0.00014 -0.00016 -0.00029 -0.94626 D45 -3.09405 -0.00001 -0.00017 -0.00007 -0.00024 -3.09430 D46 1.09653 0.00000 -0.00025 0.00003 -0.00022 1.09630 D47 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D48 1.03102 0.00001 -0.00009 0.00015 0.00007 1.03109 D49 -1.06159 0.00002 -0.00017 0.00025 0.00009 -1.06150 D50 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D51 -1.06468 0.00001 -0.00010 0.00003 -0.00006 -1.06475 D52 3.12589 0.00002 -0.00018 0.00013 -0.00004 3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10430 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D55 2.10975 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D56 -2.10975 0.00001 0.00000 0.00001 0.00001 -2.10975 D57 2.06914 0.00000 -0.00002 -0.00008 -0.00010 2.06904 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10430 0.00001 0.00002 0.00009 0.00010 2.10440 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06914 0.00000 0.00002 0.00008 0.00010 -2.06904 D62 -2.43692 0.00001 0.00161 0.00144 0.00305 -2.43387 D63 1.73468 0.00002 0.00126 0.00182 0.00308 1.73777 D64 -0.37779 0.00001 0.00171 0.00124 0.00295 -0.37484 D65 2.43692 -0.00001 -0.00161 -0.00144 -0.00305 2.43387 D66 -1.73468 -0.00002 -0.00126 -0.00182 -0.00308 -1.73777 D67 0.37779 -0.00001 -0.00171 -0.00124 -0.00295 0.37484 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12042 0.00000 -0.00014 0.00005 -0.00009 -2.12050 D70 2.13766 -0.00001 -0.00036 0.00000 -0.00036 2.13730 D71 2.12042 0.00000 0.00014 -0.00005 0.00009 2.12050 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02511 -0.00001 -0.00022 -0.00005 -0.00027 -2.02538 D74 -2.13766 0.00001 0.00036 0.00000 0.00036 -2.13730 D75 2.02511 0.00001 0.00022 0.00005 0.00027 2.02538 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86244 -0.00002 -0.00085 -0.00088 -0.00172 -1.86416 D78 0.22627 -0.00001 -0.00099 -0.00078 -0.00177 0.22450 D79 2.30771 -0.00001 -0.00092 -0.00078 -0.00170 2.30601 D80 1.86244 0.00002 0.00085 0.00088 0.00172 1.86416 D81 -0.22627 0.00001 0.00099 0.00078 0.00177 -0.22450 D82 -2.30771 0.00001 0.00092 0.00078 0.00170 -2.30601 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005455 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-3.047682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578114 -0.076832 0.016731 2 6 0 -0.578091 -1.415580 0.016680 3 6 0 -0.479133 -2.040706 -1.355405 4 6 0 -0.479177 0.548403 -1.355306 5 1 0 -0.643673 0.531525 0.914736 6 1 0 -0.643629 -2.024007 0.914638 7 1 0 -0.497924 -3.133955 -1.321297 8 1 0 -0.498005 1.641648 -1.321115 9 6 0 0.823723 0.031886 -2.034090 10 1 0 0.883855 0.422465 -3.057919 11 1 0 1.690944 0.423627 -1.494088 12 6 0 0.823749 -1.524094 -2.034149 13 1 0 1.690983 -1.915846 -1.494177 14 1 0 0.883895 -1.914592 -3.058008 15 6 0 -3.555057 -0.746211 -1.179991 16 6 0 -1.651090 0.030763 -2.226541 17 6 0 -1.651064 -1.523039 -2.226600 18 1 0 -4.615518 -0.746218 -1.459813 19 1 0 -1.560118 0.441703 -3.239647 20 1 0 -1.560078 -1.933899 -3.239738 21 1 0 -3.453536 -0.746250 -0.084942 22 8 0 -2.937300 0.397647 -1.735010 23 8 0 -2.937261 -1.890004 -1.735097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338748 0.000000 3 C 2.397781 1.511023 0.000000 4 C 1.511023 2.397781 2.589109 0.000000 5 H 1.086650 2.145232 3.434674 2.276056 0.000000 6 H 2.145232 1.086650 2.276056 3.434674 2.555532 7 H 3.338076 2.179317 1.093942 3.682563 4.296141 8 H 2.179317 3.338076 3.682563 1.093942 2.500524 9 C 2.486530 2.875047 2.540411 1.557268 3.331435 10 H 3.440948 3.868960 3.289909 2.184630 4.257607 11 H 2.771580 3.288407 3.286549 2.178130 3.356264 12 C 2.875047 2.486530 1.557268 2.540411 3.882630 13 H 3.288407 2.771580 2.178130 3.286549 4.152482 14 H 3.868960 3.440948 2.184630 3.289909 4.909139 15 C 3.277560 3.277560 3.341825 3.341825 3.807446 16 C 2.489000 2.876677 2.534432 1.549317 3.336656 17 C 2.876677 2.489000 1.549317 2.534432 3.886394 18 H 4.350735 4.350735 4.335468 4.335468 4.800694 19 H 3.440524 3.875247 3.298675 2.174986 4.255213 20 H 3.875247 3.440524 2.174986 3.298675 4.917089 21 H 2.954067 2.954067 3.483786 3.483786 3.244595 22 O 2.976489 3.452835 3.483138 2.491841 3.507107 23 O 3.452835 2.976488 2.491841 3.483138 4.259808 6 7 8 9 10 6 H 0.000000 7 H 2.500524 0.000000 8 H 4.296141 4.775604 0.000000 9 C 3.882630 3.503909 2.201507 0.000000 10 H 4.909139 4.192051 2.532279 1.097449 0.000000 11 H 4.152482 4.180597 2.510975 1.094136 1.759818 12 C 3.331435 2.201507 3.503909 1.555980 2.200184 13 H 3.356264 2.510975 4.180597 2.199388 2.926507 14 H 4.257608 2.532279 4.192051 2.200184 2.337057 15 C 3.807446 3.881668 3.881668 4.528645 4.959471 16 C 3.886395 3.487792 2.178154 2.482285 2.696399 17 C 3.336656 2.178154 3.487792 2.929065 3.301801 18 H 4.800694 4.761833 4.761833 5.524544 5.844901 19 H 4.917089 4.194479 2.499744 2.702595 2.450796 20 H 4.255213 2.499744 4.194479 3.316686 3.399753 21 H 3.244596 3.995666 3.995666 4.764412 5.386785 22 O 4.259808 4.312067 2.769297 3.790584 4.043752 23 O 3.507107 2.769297 4.312067 4.234154 4.658144 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.339473 1.094136 0.000000 14 H 2.926507 1.097449 1.759818 0.000000 15 C 5.384022 4.528645 5.384022 4.959471 0.000000 16 C 3.443838 2.929065 3.936381 3.301801 2.307389 17 C 3.936381 2.482285 3.443838 2.696399 2.307389 18 H 6.414139 5.524544 6.414139 5.844901 1.096759 19 H 3.690082 3.316686 4.378854 3.399753 3.103724 20 H 4.378854 2.702595 3.690082 2.450796 3.103724 21 H 5.460767 4.764412 5.460767 5.386785 1.099744 22 O 4.634583 4.234154 5.179890 4.658144 1.413534 23 O 5.179890 3.790584 4.634583 4.043752 1.413534 16 17 18 19 20 16 C 0.000000 17 C 1.553802 0.000000 18 H 3.159020 3.159020 0.000000 19 H 1.097056 2.212408 3.730206 0.000000 20 H 2.212408 1.097056 3.730206 2.375602 0.000000 21 H 2.904996 2.904997 1.800131 3.866320 3.866320 22 O 1.424971 2.363282 2.049531 2.040222 3.097911 23 O 2.363282 1.424971 2.049531 3.097911 2.040222 21 22 23 21 H 0.000000 22 O 2.073095 0.000000 23 O 2.073095 2.287651 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 0.632444 0.669318 1.479831 2 6 0 0.632444 -0.669431 1.479780 3 6 0 0.731392 -1.294559 0.107696 4 6 0 0.731392 1.294550 0.107795 5 1 0 0.566895 1.277675 2.377836 6 1 0 0.566896 -1.277857 2.377739 7 1 0 0.712582 -2.387807 0.141803 8 1 0 0.712582 2.387796 0.141986 9 6 0 2.034283 0.778012 -0.570989 10 1 0 2.094422 1.168590 -1.594818 11 1 0 2.901510 1.169738 -0.030987 12 6 0 2.034283 -0.777968 -0.571049 13 1 0 2.901510 -1.169735 -0.031077 14 1 0 2.094421 -1.168468 -1.594908 15 6 0 -2.344510 -0.000011 0.283110 16 6 0 -0.440530 0.776930 -0.763440 17 6 0 -0.440530 -0.776872 -0.763499 18 1 0 -3.404972 0.000000 0.003288 19 1 0 -0.349552 1.187869 -1.776547 20 1 0 -0.349552 -1.187733 -1.776637 21 1 0 -2.242990 -0.000052 1.378158 22 8 0 -1.726734 1.143836 -0.271909 23 8 0 -1.726734 -1.143815 -0.271996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065943422 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000014 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585709594 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 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 -0.000000991 -0.000042657 0.000020954 2 6 -0.000000994 0.000042676 0.000020956 3 6 -0.000002349 -0.000024005 -0.000057589 4 6 -0.000002305 0.000023985 -0.000057596 5 1 -0.000001163 0.000010631 0.000005275 6 1 -0.000001164 -0.000010630 0.000005273 7 1 -0.000002305 0.000014754 0.000005212 8 1 -0.000002305 -0.000014754 0.000005211 9 6 0.000011467 0.000031214 0.000011025 10 1 -0.000003100 -0.000002556 0.000004378 11 1 -0.000009540 -0.000003076 -0.000003379 12 6 0.000011483 -0.000031224 0.000010997 13 1 -0.000009536 0.000003074 -0.000003382 14 1 -0.000003099 0.000002556 0.000004378 15 6 0.000005607 -0.000000001 -0.000061264 16 6 0.000054564 -0.000080674 -0.000014209 17 6 0.000054579 0.000080688 -0.000014180 18 1 -0.000015292 -0.000000002 0.000024403 19 1 0.000007970 -0.000006603 0.000004895 20 1 0.000007971 0.000006601 0.000004897 21 1 -0.000010415 0.000000000 -0.000002676 22 8 -0.000044545 -0.000011962 0.000043208 23 8 -0.000044539 0.000011962 0.000043212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080688 RMS 0.000026433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065205 RMS 0.000011347 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -3.82D-07 DEPred=-3.05D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.76D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03007 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05009 0.05538 0.06535 0.06861 Eigenvalues --- 0.07556 0.07568 0.07741 0.07968 0.08391 Eigenvalues --- 0.08436 0.08779 0.09682 0.10147 0.10460 Eigenvalues --- 0.11749 0.12152 0.12474 0.14614 0.16000 Eigenvalues --- 0.16845 0.18528 0.20196 0.24229 0.24741 Eigenvalues --- 0.25535 0.25780 0.27419 0.28070 0.28621 Eigenvalues --- 0.30133 0.32892 0.32905 0.33014 0.33171 Eigenvalues --- 0.33194 0.33231 0.33337 0.33380 0.33825 Eigenvalues --- 0.34525 0.35056 0.35938 0.36214 0.36342 Eigenvalues --- 0.39070 0.39355 0.51286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.00454297D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12563 -0.03192 -0.17804 0.07872 0.00562 Iteration 1 RMS(Cart)= 0.00014283 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R7 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R8 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R14 2.94038 0.00002 -0.00001 0.00008 0.00007 2.94045 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R18 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93626 -0.00007 -0.00020 -0.00013 -0.00033 2.93593 R22 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R23 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R24 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R25 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 A1 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A2 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A3 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A4 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A5 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A7 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A8 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A12 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A13 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A14 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A19 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91179 A20 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A24 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A27 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91179 A28 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A33 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A34 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A35 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A36 1.88556 -0.00001 0.00003 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A40 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A41 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A43 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A44 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A46 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A47 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A48 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A49 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D3 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D6 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D7 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D8 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D9 2.13453 0.00000 0.00003 -0.00004 -0.00002 2.13452 D10 -2.14370 0.00000 0.00009 -0.00006 0.00003 -2.14366 D11 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D12 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D13 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D14 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D15 -2.13453 0.00000 -0.00003 0.00004 0.00002 -2.13452 D16 2.14370 0.00000 -0.00009 0.00006 -0.00003 2.14366 D17 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D18 1.16828 0.00000 -0.00001 -0.00001 -0.00001 1.16827 D19 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D20 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D21 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D22 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D23 1.08160 -0.00001 -0.00005 -0.00005 -0.00009 1.08150 D24 -3.07860 0.00000 0.00000 -0.00006 -0.00007 -3.07867 D25 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D26 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D27 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D28 -1.09630 0.00000 -0.00003 0.00004 0.00001 -1.09629 D29 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D30 -1.03109 0.00000 -0.00007 -0.00003 -0.00009 -1.03118 D31 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D32 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D33 1.06475 0.00000 -0.00003 0.00004 0.00001 1.06476 D34 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D35 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D36 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16827 D37 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D38 -1.03918 0.00000 0.00001 -0.00004 -0.00003 -1.03921 D39 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D40 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D41 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D42 3.07860 0.00000 0.00000 0.00006 0.00007 3.07867 D43 -1.08160 0.00001 0.00005 0.00005 0.00009 -1.08150 D44 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D45 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D46 1.09630 0.00000 0.00003 -0.00004 -0.00001 1.09629 D47 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D48 1.03109 0.00000 0.00007 0.00003 0.00009 1.03118 D49 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D50 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D51 -1.06475 0.00000 0.00003 -0.00004 -0.00001 -1.06476 D52 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D55 2.10975 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D56 -2.10975 0.00000 0.00003 0.00001 0.00004 -2.10971 D57 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D62 -2.43387 -0.00001 0.00035 0.00008 0.00042 -2.43345 D63 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 D64 -0.37484 0.00001 0.00041 0.00028 0.00069 -0.37415 D65 2.43387 0.00001 -0.00035 -0.00008 -0.00042 2.43345 D66 -1.73777 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D67 0.37484 -0.00001 -0.00041 -0.00028 -0.00069 0.37415 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12047 D70 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D71 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02538 0.00000 0.00001 -0.00010 -0.00009 -2.02547 D74 -2.13730 0.00000 -0.00004 0.00010 0.00007 -2.13724 D75 2.02538 0.00000 -0.00001 0.00010 0.00009 2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86416 -0.00001 -0.00029 -0.00015 -0.00044 -1.86461 D78 0.22450 0.00000 -0.00024 -0.00016 -0.00040 0.22410 D79 2.30601 -0.00001 -0.00028 -0.00011 -0.00039 2.30562 D80 1.86416 0.00001 0.00029 0.00015 0.00044 1.86461 D81 -0.22450 0.00000 0.00024 0.00016 0.00040 -0.22410 D82 -2.30601 0.00001 0.00028 0.00011 0.00039 -2.30562 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001178 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.773643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,4) 1.511 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.0474 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.5122 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4404 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.0474 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5122 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.5824 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.2598 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.8345 -DE/DX = 0.0 ! ! A10 A(7,3,12) 111.0691 -DE/DX = 0.0 ! ! A11 A(7,3,17) 109.7826 -DE/DX = 0.0 ! ! A12 A(12,3,17) 106.0767 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.5824 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.2598 -DE/DX = 0.0 ! ! A15 A(1,4,16) 108.8345 -DE/DX = 0.0 ! ! A16 A(8,4,9) 111.0691 -DE/DX = 0.0 ! ! A17 A(8,4,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,4,16) 106.0767 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.5385 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.3727 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8462 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.3727 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.5385 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8462 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0783 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8078 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8078 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5274 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5274 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(4,16,17) 109.5189 -DE/DX = 0.0 ! ! A38 A(4,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(4,16,22) 113.7505 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9964 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2745 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5189 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(3,17,23) 113.7505 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9964 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9215 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2745 -DE/DX = 0.0 ! ! A49 A(15,22,16) 108.7576 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7576 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9499 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.9499 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.0751 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.749 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 57.1265 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.8762 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 122.2997 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.0751 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.749 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -57.1265 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.8762 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -122.2997 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.9376 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.3722 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7878 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.1495 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.5407 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 61.9709 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -176.3908 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -59.7006 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 54.2165 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 177.2901 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -62.8135 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 177.8495 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -59.0769 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 60.8194 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -62.068 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 61.0056 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.098 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.3722 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.9376 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7007 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.5407 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.1495 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7878 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 59.7006 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 176.3908 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -61.9709 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -54.2165 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) -177.2901 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 62.8135 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -177.8494 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 59.077 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -60.8194 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 62.068 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -61.0056 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.098 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.5731 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.8796 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.8796 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.5472 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.5731 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -118.5472 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -139.4505 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 99.5667 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -21.4768 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 139.4505 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -99.5667 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 21.4768 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -121.496 -DE/DX = 0.0 ! ! D70 D(4,16,17,23) 122.4585 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 121.496 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -116.0456 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) -122.4585 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 116.0455 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(4,16,22,15) -106.8087 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 12.8629 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 132.1246 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) 106.8087 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -12.8629 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -132.1246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578114 -0.076832 0.016731 2 6 0 -0.578091 -1.415580 0.016680 3 6 0 -0.479133 -2.040706 -1.355405 4 6 0 -0.479177 0.548403 -1.355306 5 1 0 -0.643673 0.531525 0.914736 6 1 0 -0.643629 -2.024007 0.914638 7 1 0 -0.497924 -3.133955 -1.321297 8 1 0 -0.498005 1.641648 -1.321115 9 6 0 0.823723 0.031886 -2.034090 10 1 0 0.883855 0.422465 -3.057919 11 1 0 1.690944 0.423627 -1.494088 12 6 0 0.823749 -1.524094 -2.034149 13 1 0 1.690983 -1.915846 -1.494177 14 1 0 0.883895 -1.914592 -3.058008 15 6 0 -3.555057 -0.746211 -1.179991 16 6 0 -1.651090 0.030763 -2.226541 17 6 0 -1.651064 -1.523039 -2.226600 18 1 0 -4.615518 -0.746218 -1.459813 19 1 0 -1.560118 0.441703 -3.239647 20 1 0 -1.560078 -1.933899 -3.239738 21 1 0 -3.453536 -0.746250 -0.084942 22 8 0 -2.937300 0.397647 -1.735010 23 8 0 -2.937261 -1.890004 -1.735097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338748 0.000000 3 C 2.397781 1.511023 0.000000 4 C 1.511023 2.397781 2.589109 0.000000 5 H 1.086650 2.145232 3.434674 2.276056 0.000000 6 H 2.145232 1.086650 2.276056 3.434674 2.555532 7 H 3.338076 2.179317 1.093942 3.682563 4.296141 8 H 2.179317 3.338076 3.682563 1.093942 2.500524 9 C 2.486530 2.875047 2.540411 1.557268 3.331435 10 H 3.440948 3.868960 3.289909 2.184630 4.257607 11 H 2.771580 3.288407 3.286549 2.178130 3.356264 12 C 2.875047 2.486530 1.557268 2.540411 3.882630 13 H 3.288407 2.771580 2.178130 3.286549 4.152482 14 H 3.868960 3.440948 2.184630 3.289909 4.909139 15 C 3.277560 3.277560 3.341825 3.341825 3.807446 16 C 2.489000 2.876677 2.534432 1.549317 3.336656 17 C 2.876677 2.489000 1.549317 2.534432 3.886394 18 H 4.350735 4.350735 4.335468 4.335468 4.800694 19 H 3.440524 3.875247 3.298675 2.174986 4.255213 20 H 3.875247 3.440524 2.174986 3.298675 4.917089 21 H 2.954067 2.954067 3.483786 3.483786 3.244595 22 O 2.976489 3.452835 3.483138 2.491841 3.507107 23 O 3.452835 2.976488 2.491841 3.483138 4.259808 6 7 8 9 10 6 H 0.000000 7 H 2.500524 0.000000 8 H 4.296141 4.775604 0.000000 9 C 3.882630 3.503909 2.201507 0.000000 10 H 4.909139 4.192051 2.532279 1.097449 0.000000 11 H 4.152482 4.180597 2.510975 1.094136 1.759818 12 C 3.331435 2.201507 3.503909 1.555980 2.200184 13 H 3.356264 2.510975 4.180597 2.199388 2.926507 14 H 4.257608 2.532279 4.192051 2.200184 2.337057 15 C 3.807446 3.881668 3.881668 4.528645 4.959471 16 C 3.886395 3.487792 2.178154 2.482285 2.696399 17 C 3.336656 2.178154 3.487792 2.929065 3.301801 18 H 4.800694 4.761833 4.761833 5.524544 5.844901 19 H 4.917089 4.194479 2.499744 2.702595 2.450796 20 H 4.255213 2.499744 4.194479 3.316686 3.399753 21 H 3.244596 3.995666 3.995666 4.764412 5.386785 22 O 4.259808 4.312067 2.769297 3.790584 4.043752 23 O 3.507107 2.769297 4.312067 4.234154 4.658144 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.339473 1.094136 0.000000 14 H 2.926507 1.097449 1.759818 0.000000 15 C 5.384022 4.528645 5.384022 4.959471 0.000000 16 C 3.443838 2.929065 3.936381 3.301801 2.307389 17 C 3.936381 2.482285 3.443838 2.696399 2.307389 18 H 6.414139 5.524544 6.414139 5.844901 1.096759 19 H 3.690082 3.316686 4.378854 3.399753 3.103724 20 H 4.378854 2.702595 3.690082 2.450796 3.103724 21 H 5.460767 4.764412 5.460767 5.386785 1.099744 22 O 4.634583 4.234154 5.179890 4.658144 1.413534 23 O 5.179890 3.790584 4.634583 4.043752 1.413534 16 17 18 19 20 16 C 0.000000 17 C 1.553802 0.000000 18 H 3.159020 3.159020 0.000000 19 H 1.097056 2.212408 3.730206 0.000000 20 H 2.212408 1.097056 3.730206 2.375602 0.000000 21 H 2.904996 2.904997 1.800131 3.866320 3.866320 22 O 1.424971 2.363282 2.049531 2.040222 3.097911 23 O 2.363282 1.424971 2.049531 3.097911 2.040222 21 22 23 21 H 0.000000 22 O 2.073095 0.000000 23 O 2.073095 2.287651 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 0.632444 0.669318 1.479831 2 6 0 0.632444 -0.669431 1.479780 3 6 0 0.731392 -1.294559 0.107696 4 6 0 0.731392 1.294550 0.107795 5 1 0 0.566895 1.277675 2.377836 6 1 0 0.566896 -1.277857 2.377739 7 1 0 0.712582 -2.387807 0.141803 8 1 0 0.712582 2.387796 0.141986 9 6 0 2.034283 0.778012 -0.570989 10 1 0 2.094422 1.168590 -1.594818 11 1 0 2.901510 1.169738 -0.030987 12 6 0 2.034283 -0.777968 -0.571049 13 1 0 2.901510 -1.169735 -0.031077 14 1 0 2.094421 -1.168468 -1.594908 15 6 0 -2.344510 -0.000011 0.283110 16 6 0 -0.440530 0.776930 -0.763440 17 6 0 -0.440530 -0.776872 -0.763499 18 1 0 -3.404972 0.000000 0.003288 19 1 0 -0.349552 1.187869 -1.776547 20 1 0 -0.349552 -1.187733 -1.776637 21 1 0 -2.242990 -0.000052 1.378158 22 8 0 -1.726734 1.143836 -0.271909 23 8 0 -1.726734 -1.143815 -0.271996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 7 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 8 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 9 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 14 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 16 2 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 18 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 20 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 21 3S 0.00009 0.00025 0.00091 0.00003 0.00294 22 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 23 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 24 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 25 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 26 4YY -0.00003 0.00000 -0.00004 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0.00138 -0.00137 47 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 48 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 49 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 50 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 51 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 52 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 53 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 54 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 55 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 56 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 57 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 58 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 59 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 62 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 63 6 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 64 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 65 7 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 66 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 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2PY 0.96182 164 2PZ 1.07854 165 3S 1.01987 166 3PX 0.47572 167 3PY 0.56538 168 3PZ 0.63504 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87753 178 2PY 0.96183 179 2PZ 1.07853 180 3S 1.01987 181 3PX 0.47572 182 3PY 0.56538 183 3PZ 0.63503 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 0.360505 0.367828 -0.047095 2 C 0.664726 4.941697 0.360505 -0.045469 -0.047095 0.367828 3 C -0.045469 0.360505 5.082384 0.008009 0.005446 -0.042708 4 C 0.360505 -0.045469 0.008009 5.082384 -0.042708 0.005446 5 H 0.367828 -0.047095 0.005446 -0.042708 0.592201 -0.006758 6 H -0.047095 0.367828 -0.042708 0.005446 -0.006758 0.592201 7 H 0.006232 -0.036686 0.369219 0.000148 -0.000137 -0.005661 8 H -0.036686 0.006232 0.000148 0.369219 -0.005661 -0.000137 9 C -0.029883 -0.030771 -0.043914 0.327552 0.003026 -0.000116 10 H 0.005205 0.000968 0.001133 -0.036319 -0.000170 0.000018 11 H -0.004543 0.002201 0.001518 -0.025572 0.000506 -0.000009 12 C -0.030771 -0.029883 0.327552 -0.043914 -0.000116 0.003026 13 H 0.002201 -0.004543 -0.025572 0.001518 -0.000009 0.000506 14 H 0.000968 0.005205 -0.036319 0.001133 0.000018 -0.000170 15 C 0.001171 0.001171 0.000408 0.000408 -0.000082 -0.000082 16 C -0.026687 -0.028431 -0.048107 0.343219 0.002309 0.000063 17 C -0.028431 -0.026687 0.343219 -0.048107 0.000063 0.002309 18 H 0.000368 0.000368 -0.000444 -0.000444 -0.000003 -0.000003 19 H 0.005960 0.000872 0.002838 -0.064674 -0.000173 0.000019 20 H 0.000872 0.005960 -0.064674 0.002838 0.000019 -0.000173 21 H 0.001422 0.001422 0.002649 0.002649 0.000313 0.000313 22 O 0.005344 -0.000935 0.000024 -0.049862 0.000132 -0.000027 23 O -0.000935 0.005344 -0.049862 0.000024 -0.000027 0.000132 7 8 9 10 11 12 1 C 0.006232 -0.036686 -0.029883 0.005205 -0.004543 -0.030771 2 C -0.036686 0.006232 -0.030771 0.000968 0.002201 -0.029883 3 C 0.369219 0.000148 -0.043914 0.001133 0.001518 0.327552 4 C 0.000148 0.369219 0.327552 -0.036319 -0.025572 -0.043914 5 H -0.000137 -0.005661 0.003026 -0.000170 0.000506 -0.000116 6 H -0.005661 -0.000137 -0.000116 0.000018 -0.000009 0.003026 7 H 0.606830 0.000001 0.005288 -0.000157 -0.000133 -0.036562 8 H 0.000001 0.606830 -0.036562 -0.001858 -0.002562 0.005288 9 C 0.005288 -0.036562 5.111681 0.360620 0.367223 0.351543 10 H -0.000157 -0.001858 0.360620 0.605968 -0.036783 -0.032473 11 H -0.000133 -0.002562 0.367223 -0.036783 0.583397 -0.030269 12 C -0.036562 0.005288 0.351543 -0.032473 -0.030269 5.111681 13 H -0.002562 -0.000133 -0.030269 0.004279 -0.009863 0.367223 14 H -0.001858 -0.000157 -0.032473 -0.008683 0.004279 0.360620 15 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 16 C 0.005480 -0.037270 -0.033795 -0.005205 0.003783 -0.016249 17 C -0.037270 0.005480 -0.016249 0.001435 0.000220 -0.033795 18 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.000193 -0.003932 0.000160 0.006535 -0.000230 0.000491 20 H -0.003932 -0.000193 0.000491 -0.000441 0.000020 0.000160 21 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 22 O -0.000065 0.000432 0.002811 0.000069 -0.000061 0.000215 23 O 0.000432 -0.000065 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 -0.026687 -0.028431 0.000368 2 C -0.004543 0.005205 0.001171 -0.028431 -0.026687 0.000368 3 C -0.025572 -0.036319 0.000408 -0.048107 0.343219 -0.000444 4 C 0.001518 0.001133 0.000408 0.343219 -0.048107 -0.000444 5 H -0.000009 0.000018 -0.000082 0.002309 0.000063 -0.000003 6 H 0.000506 -0.000170 -0.000082 0.000063 0.002309 -0.000003 7 H -0.002562 -0.001858 -0.000365 0.005480 -0.037270 -0.000004 8 H -0.000133 -0.000157 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.030269 -0.032473 -0.000047 -0.033795 -0.016249 0.000014 10 H 0.004279 -0.008683 -0.000008 -0.005205 0.001435 0.000000 11 H -0.009863 0.004279 0.000002 0.003783 0.000220 0.000000 12 C 0.367223 0.360620 -0.000047 -0.016249 -0.033795 0.000014 13 H 0.583397 -0.036783 0.000002 0.000220 0.003783 0.000000 14 H -0.036783 0.605968 -0.000008 0.001435 -0.005205 0.000000 15 C 0.000002 -0.000008 4.639604 -0.059601 -0.059601 0.364983 16 C 0.000220 0.001435 -0.059601 4.892628 0.331143 0.003252 17 C 0.003783 -0.005205 -0.059601 0.331143 4.892628 0.003252 18 H 0.000000 0.000000 0.364983 0.003252 0.003252 0.627352 19 H 0.000020 -0.000441 0.006308 0.365725 -0.034798 0.000260 20 H -0.000230 0.006535 0.006308 -0.034798 0.365725 0.000260 21 H 0.000001 -0.000003 0.358832 0.001235 0.001235 -0.069858 22 O 0.000001 0.000001 0.264797 0.246286 -0.036360 -0.034085 23 O -0.000061 0.000069 0.264797 -0.036360 0.246286 -0.034085 19 20 21 22 23 1 C 0.005960 0.000872 0.001422 0.005344 -0.000935 2 C 0.000872 0.005960 0.001422 -0.000935 0.005344 3 C 0.002838 -0.064674 0.002649 0.000024 -0.049862 4 C -0.064674 0.002838 0.002649 -0.049862 0.000024 5 H -0.000173 0.000019 0.000313 0.000132 -0.000027 6 H 0.000019 -0.000173 0.000313 -0.000027 0.000132 7 H -0.000193 -0.003932 0.000090 -0.000065 0.000432 8 H -0.003932 -0.000193 0.000090 0.000432 -0.000065 9 C 0.000160 0.000491 -0.000086 0.002811 0.000215 10 H 0.006535 -0.000441 -0.000003 0.000069 0.000001 11 H -0.000230 0.000020 0.000001 -0.000061 0.000001 12 C 0.000491 0.000160 -0.000086 0.000215 0.002811 13 H 0.000020 -0.000230 0.000001 0.000001 -0.000061 14 H -0.000441 0.006535 -0.000003 0.000001 0.000069 15 C 0.006308 0.006308 0.358832 0.264797 0.264797 16 C 0.365725 -0.034798 0.001235 0.246286 -0.036360 17 C -0.034798 0.365725 0.001235 -0.036360 0.246286 18 H 0.000260 0.000260 -0.069858 -0.034085 -0.034085 19 H 0.627301 -0.005568 -0.000527 -0.041649 0.002296 20 H -0.005568 0.627301 -0.000527 0.002296 -0.041649 21 H -0.000527 -0.000527 0.673620 -0.049626 -0.049626 22 O -0.041649 0.002296 -0.049626 8.247639 -0.048661 23 O 0.002296 -0.041649 -0.049626 -0.048661 8.247639 Mulliken charges: 1 1 C -0.113997 2 C -0.113997 3 C -0.147984 4 C -0.147984 5 H 0.131078 6 H 0.131078 7 H 0.131865 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211413 16 C 0.129725 17 C 0.129725 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.126466 22 O -0.508717 23 O -0.508717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263127 17 C 0.263127 22 O -0.508717 23 O -0.508717 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0879 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8816 YY= -66.7229 ZZ= -62.1810 XY= 0.0001 XZ= -1.9481 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9531 YY= -1.7944 ZZ= 2.7475 XY= 0.0001 XZ= -1.9481 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3684 YYY= -0.0002 ZZZ= -1.2804 XYY= 6.8160 XXY= -0.0001 XXZ= 3.2858 XZZ= -5.0468 YZZ= 0.0002 YYZ= 1.6145 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7062 YYYY= -445.6095 ZZZZ= -349.6697 XXXY= 0.0002 XXXZ= -5.3792 YYYX= -0.0001 YYYZ= -0.0023 ZZZX= 2.3677 ZZZY= -0.0014 XXYY= -250.0531 XXZZ= -222.8135 YYZZ= -128.5713 XXYZ= -0.0010 YYXZ= 0.8469 ZZXY= 0.0000 N-N= 6.749065943422D+02 E-N=-2.515053722519D+03 KE= 4.960199763162D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697250 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004351 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149509 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567192 35 O -0.344940 1.574091 36 O -0.325571 2.237099 37 O -0.309059 1.459704 38 O -0.302317 1.580020 39 O -0.261940 1.612200 40 O -0.257652 2.138168 41 O -0.232181 1.732972 42 V 0.017470 1.384897 43 V 0.076171 0.907068 44 V 0.097385 1.288861 45 V 0.116761 0.925706 46 V 0.126804 1.647547 47 V 0.139418 1.036996 48 V 0.145294 1.227538 49 V 0.145501 1.326037 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462192 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720898 57 V 0.211610 1.642442 58 V 0.224738 1.678889 59 V 0.228397 1.345011 60 V 0.238405 2.262708 61 V 0.239834 1.342928 62 V 0.256817 1.671847 63 V 0.284357 1.908819 64 V 0.316901 2.134024 65 V 0.344927 1.940991 66 V 0.412314 2.084283 67 V 0.414580 2.306692 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955145 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117059 74 V 0.564685 2.336885 75 V 0.581442 1.864689 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072861 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595891 83 V 0.686549 2.258100 84 V 0.708335 2.306678 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356044 90 V 0.825674 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706109 93 V 0.854249 2.520578 94 V 0.856024 2.398293 95 V 0.857284 2.699937 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792775 103 V 0.962358 2.762709 104 V 0.964049 2.503742 105 V 0.977223 2.597607 106 V 1.008643 2.595916 107 V 1.070069 2.655762 108 V 1.107316 2.604106 109 V 1.108402 2.749579 110 V 1.147202 2.600383 111 V 1.178598 2.470604 112 V 1.195584 2.769835 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479627 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618787 2.806169 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075328 133 V 1.834617 3.160420 134 V 1.851492 3.053070 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447045 141 V 2.013071 3.952856 142 V 2.026601 3.614266 143 V 2.043206 3.410308 144 V 2.045762 3.629207 145 V 2.059921 3.704472 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626205 149 V 2.218588 3.817086 150 V 2.222344 3.630894 151 V 2.245368 3.718468 152 V 2.250940 3.954221 153 V 2.282063 3.635583 154 V 2.285166 3.656063 155 V 2.310644 3.676154 156 V 2.364173 3.797310 157 V 2.417373 3.754906 158 V 2.420580 3.906936 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967504 163 V 2.546862 4.033792 164 V 2.589886 4.107256 165 V 2.630359 4.334966 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819705 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567133 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807890 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184720 183 V 4.293750 10.399080 184 V 4.418462 10.691718 185 V 4.422060 10.511254 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154862 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199763162D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C9H12O2|MPG15|20-F eb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||prod_opt_b3lyp||0,1|C,-0.578113894,-0.07683 16273,0.0167306664|C,-0.5780911301,-1.4155798027,0.0166795525|C,-0.479 1329273,-2.0407060857,-1.3554046638|C,-0.4791769239,0.5484027873,-1.35 53058143|H,-0.6436728173,0.5315247794,0.9147358802|H,-0.6436293561,-2. 0240070099,0.9146383134|H,-0.4979243068,-3.1339550273,-1.3212973112|H, -0.4980054601,1.6416484807,-1.3211149892|C,0.8237229698,0.0318863098,- 2.0340896667|H,0.8838551377,0.4224651799,-3.0579188886|H,1.6909435323, 0.4236271452,-1.4940878507|C,0.8237493874,-1.5240935042,-2.0341491087| H,1.6909832902,-1.915846145,-1.4941772826|H,0.8838947576,-1.9145920985 ,-3.0580081778|C,-3.5550565121,-0.7462105126,-1.1799909134|C,-1.651090 1921,0.0307627534,-2.2265407951|C,-1.6510638261,-1.5230393597,-2.22660 00628|H,-4.6155184527,-0.7462178723,-1.4598126883|H,-1.5601183788,0.44 17028462,-3.2396472562|H,-1.5600781712,-1.9338990668,-3.2397378853|H,- 3.4535362279,-0.7462504922,-0.0849424794|O,-2.937300205,0.3976466276,- 1.735009741|O,-2.9372613236,-1.8900043928,-1.7350968374||Version=EM64W -G09RevD.01|State=1-A|HF=-500.5857096|RMSD=4.093e-009|RMSF=2.643e-005| Dipole=0.6591724,0.0000099,0.0345699|Quadrupole=-0.7085917,-1.3341042, 2.0426959,0.0000658,-1.4483928,-0.0001531|PG=C01 [X(C9H12O2)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 11 minutes 29.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 10:06:14 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\prod_opt_b3lyp.chk" -------------- prod_opt_b3lyp -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.578113894,-0.0768316273,0.0167306664 C,0,-0.5780911301,-1.4155798027,0.0166795525 C,0,-0.4791329273,-2.0407060857,-1.3554046638 C,0,-0.4791769239,0.5484027873,-1.3553058143 H,0,-0.6436728173,0.5315247794,0.9147358802 H,0,-0.6436293561,-2.0240070099,0.9146383134 H,0,-0.4979243068,-3.1339550273,-1.3212973112 H,0,-0.4980054601,1.6416484807,-1.3211149892 C,0,0.8237229698,0.0318863098,-2.0340896667 H,0,0.8838551377,0.4224651799,-3.0579188886 H,0,1.6909435323,0.4236271452,-1.4940878507 C,0,0.8237493874,-1.5240935042,-2.0341491087 H,0,1.6909832902,-1.915846145,-1.4941772826 H,0,0.8838947576,-1.9145920985,-3.0580081778 C,0,-3.5550565121,-0.7462105126,-1.1799909134 C,0,-1.6510901921,0.0307627534,-2.2265407951 C,0,-1.6510638261,-1.5230393597,-2.2266000628 H,0,-4.6155184527,-0.7462178723,-1.4598126883 H,0,-1.5601183788,0.4417028462,-3.2396472562 H,0,-1.5600781712,-1.9338990668,-3.2397378853 H,0,-3.4535362279,-0.7462504922,-0.0849424794 O,0,-2.937300205,0.3976466276,-1.735009741 O,0,-2.9372613236,-1.8900043928,-1.7350968374 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0867 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0997 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 124.0474 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.5122 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4404 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 124.0474 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.5122 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 112.5824 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 108.2598 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 108.8345 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 111.0691 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 109.7826 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 106.0767 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 112.5824 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 108.2598 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 108.8345 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 111.0691 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 106.0767 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.5385 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 109.2239 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 109.3727 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.8462 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.98 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.3727 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.2239 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.5385 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.98 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.8462 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0783 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.8078 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.8078 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.5274 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.5274 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 109.5189 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(4,16,22) 113.7505 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9964 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 107.2745 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.5189 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 109.3555 calculate D2E/DX2 analytically ! ! A45 A(3,17,23) 113.7505 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9964 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 104.9215 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 107.2745 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 108.7576 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 108.7576 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -179.9499 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 179.9499 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.0751 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -57.749 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 57.1265 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.8762 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 122.2997 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -122.8248 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -179.0751 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.749 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -57.1265 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.8762 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -122.2997 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 122.8248 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -54.7007 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 66.9376 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -176.3722 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -178.7878 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -57.1495 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 59.5407 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 61.9709 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -176.3908 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -59.7006 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 54.2165 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 177.2901 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) -62.8135 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 177.8495 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) -59.0769 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) 60.8194 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -62.068 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 61.0056 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,23) -179.098 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 176.3722 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -66.9376 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 54.7007 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -59.5407 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 57.1495 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 178.7878 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 59.7006 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 176.3908 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -61.9709 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -54.2165 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) -177.2901 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) 62.8135 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -177.8494 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 59.077 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) -60.8194 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 62.068 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -61.0056 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,22) 179.098 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.5731 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 120.8796 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -120.8796 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 118.5472 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.5731 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -118.5472 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -139.4505 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 99.5667 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) -21.4768 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 139.4505 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -99.5667 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) 21.4768 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,3) 0.0 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) -121.496 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,23) 122.4585 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) 121.496 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) -116.0456 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,3) -122.4585 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) 116.0455 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0 calculate D2E/DX2 analytically ! ! D77 D(4,16,22,15) -106.8087 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) 12.8629 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) 132.1246 calculate D2E/DX2 analytically ! ! D80 D(3,17,23,15) 106.8087 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) -12.8629 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) -132.1246 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 -0.578114 -0.076832 0.016731 2 6 0 -0.578091 -1.415580 0.016680 3 6 0 -0.479133 -2.040706 -1.355405 4 6 0 -0.479177 0.548403 -1.355306 5 1 0 -0.643673 0.531525 0.914736 6 1 0 -0.643629 -2.024007 0.914638 7 1 0 -0.497924 -3.133955 -1.321297 8 1 0 -0.498005 1.641648 -1.321115 9 6 0 0.823723 0.031886 -2.034090 10 1 0 0.883855 0.422465 -3.057919 11 1 0 1.690944 0.423627 -1.494088 12 6 0 0.823749 -1.524094 -2.034149 13 1 0 1.690983 -1.915846 -1.494177 14 1 0 0.883895 -1.914592 -3.058008 15 6 0 -3.555057 -0.746211 -1.179991 16 6 0 -1.651090 0.030763 -2.226541 17 6 0 -1.651064 -1.523039 -2.226600 18 1 0 -4.615518 -0.746218 -1.459813 19 1 0 -1.560118 0.441703 -3.239647 20 1 0 -1.560078 -1.933899 -3.239738 21 1 0 -3.453536 -0.746250 -0.084942 22 8 0 -2.937300 0.397647 -1.735010 23 8 0 -2.937261 -1.890004 -1.735097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338748 0.000000 3 C 2.397781 1.511023 0.000000 4 C 1.511023 2.397781 2.589109 0.000000 5 H 1.086650 2.145232 3.434674 2.276056 0.000000 6 H 2.145232 1.086650 2.276056 3.434674 2.555532 7 H 3.338076 2.179317 1.093942 3.682563 4.296141 8 H 2.179317 3.338076 3.682563 1.093942 2.500524 9 C 2.486530 2.875047 2.540411 1.557268 3.331435 10 H 3.440948 3.868960 3.289909 2.184630 4.257607 11 H 2.771580 3.288407 3.286549 2.178130 3.356264 12 C 2.875047 2.486530 1.557268 2.540411 3.882630 13 H 3.288407 2.771580 2.178130 3.286549 4.152482 14 H 3.868960 3.440948 2.184630 3.289909 4.909139 15 C 3.277560 3.277560 3.341825 3.341825 3.807446 16 C 2.489000 2.876677 2.534432 1.549317 3.336656 17 C 2.876677 2.489000 1.549317 2.534432 3.886394 18 H 4.350735 4.350735 4.335468 4.335468 4.800694 19 H 3.440524 3.875247 3.298675 2.174986 4.255213 20 H 3.875247 3.440524 2.174986 3.298675 4.917089 21 H 2.954067 2.954067 3.483786 3.483786 3.244595 22 O 2.976489 3.452835 3.483138 2.491841 3.507107 23 O 3.452835 2.976488 2.491841 3.483138 4.259808 6 7 8 9 10 6 H 0.000000 7 H 2.500524 0.000000 8 H 4.296141 4.775604 0.000000 9 C 3.882630 3.503909 2.201507 0.000000 10 H 4.909139 4.192051 2.532279 1.097449 0.000000 11 H 4.152482 4.180597 2.510975 1.094136 1.759818 12 C 3.331435 2.201507 3.503909 1.555980 2.200184 13 H 3.356264 2.510975 4.180597 2.199388 2.926507 14 H 4.257608 2.532279 4.192051 2.200184 2.337057 15 C 3.807446 3.881668 3.881668 4.528645 4.959471 16 C 3.886395 3.487792 2.178154 2.482285 2.696399 17 C 3.336656 2.178154 3.487792 2.929065 3.301801 18 H 4.800694 4.761833 4.761833 5.524544 5.844901 19 H 4.917089 4.194479 2.499744 2.702595 2.450796 20 H 4.255213 2.499744 4.194479 3.316686 3.399753 21 H 3.244596 3.995666 3.995666 4.764412 5.386785 22 O 4.259808 4.312067 2.769297 3.790584 4.043752 23 O 3.507107 2.769297 4.312067 4.234154 4.658144 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.339473 1.094136 0.000000 14 H 2.926507 1.097449 1.759818 0.000000 15 C 5.384022 4.528645 5.384022 4.959471 0.000000 16 C 3.443838 2.929065 3.936381 3.301801 2.307389 17 C 3.936381 2.482285 3.443838 2.696399 2.307389 18 H 6.414139 5.524544 6.414139 5.844901 1.096759 19 H 3.690082 3.316686 4.378854 3.399753 3.103724 20 H 4.378854 2.702595 3.690082 2.450796 3.103724 21 H 5.460767 4.764412 5.460767 5.386785 1.099744 22 O 4.634583 4.234154 5.179890 4.658144 1.413534 23 O 5.179890 3.790584 4.634583 4.043752 1.413534 16 17 18 19 20 16 C 0.000000 17 C 1.553802 0.000000 18 H 3.159020 3.159020 0.000000 19 H 1.097056 2.212408 3.730206 0.000000 20 H 2.212408 1.097056 3.730206 2.375602 0.000000 21 H 2.904996 2.904997 1.800131 3.866320 3.866320 22 O 1.424971 2.363282 2.049531 2.040222 3.097911 23 O 2.363282 1.424971 2.049531 3.097911 2.040222 21 22 23 21 H 0.000000 22 O 2.073095 0.000000 23 O 2.073095 2.287651 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 0.632444 0.669318 1.479831 2 6 0 0.632444 -0.669431 1.479780 3 6 0 0.731392 -1.294559 0.107696 4 6 0 0.731392 1.294550 0.107795 5 1 0 0.566895 1.277675 2.377836 6 1 0 0.566896 -1.277857 2.377739 7 1 0 0.712582 -2.387807 0.141803 8 1 0 0.712582 2.387796 0.141986 9 6 0 2.034283 0.778012 -0.570989 10 1 0 2.094422 1.168590 -1.594818 11 1 0 2.901510 1.169738 -0.030987 12 6 0 2.034283 -0.777968 -0.571049 13 1 0 2.901510 -1.169735 -0.031077 14 1 0 2.094421 -1.168468 -1.594908 15 6 0 -2.344510 -0.000011 0.283110 16 6 0 -0.440530 0.776930 -0.763440 17 6 0 -0.440530 -0.776872 -0.763499 18 1 0 -3.404972 0.000000 0.003288 19 1 0 -0.349552 1.187869 -1.776547 20 1 0 -0.349552 -1.187733 -1.776637 21 1 0 -2.242990 -0.000052 1.378158 22 8 0 -1.726734 1.143836 -0.271909 23 8 0 -1.726734 -1.143815 -0.271996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.195145971943 1.264826942104 2.796475790605 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.195145971943 1.264826942104 2.796475790605 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.195145971943 1.264826942104 2.796475790605 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.195145971943 1.264826942104 2.796475790605 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.195146071077 -1.265040470655 2.796379199225 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.195146071077 -1.265040470655 2.796379199225 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.195146071077 -1.265040470655 2.796379199225 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.195146071077 -1.265040470655 2.796379199225 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382129932169 -2.446361116272 0.203515799256 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.382129932169 -2.446361116272 0.203515799256 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.382129932169 -2.446361116272 0.203515799256 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382129932169 -2.446361116272 0.203515799256 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.382129793904 2.446345582549 0.203702597585 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.382129793904 2.446345582549 0.203702597585 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.382129793904 2.446345582549 0.203702597585 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.382129793904 2.446345582549 0.203702597585 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.071277064464 2.414456043519 4.493459710536 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.071277064464 2.414456043519 4.493459710536 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.071277267285 -2.414799162894 4.493275335960 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.071277267285 -2.414799162894 4.493275335960 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.346584323310 -4.512301608373 0.267969354793 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.346584323310 -4.512301608373 0.267969354793 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.346584064965 4.512281142327 0.268313893304 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.346584064965 4.512281142327 0.268313893304 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.844237212523 1.470229127962 -1.079012986821 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.844237212523 1.470229127962 -1.079012986821 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.844237212523 1.470229127962 -1.079012986821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.844237212523 1.470229127962 -1.079012986821 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.957883062944 2.208314297806 -3.013769823033 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.957883062944 2.208314297806 -3.013769823033 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.483059130811 2.210484219826 -0.058557443377 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.483059130811 2.210484219826 -0.058557443377 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.844237252021 -1.470146589159 -1.079125315942 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.844237252021 -1.470146589159 -1.079125315942 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.844237252021 -1.470146589159 -1.079125315942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.844237252021 -1.470146589159 -1.079125315942 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.483059262083 -2.210479594354 -0.058726445171 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.483059262083 -2.210479594354 -0.058726445171 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.957883010906 -2.208083915836 -3.013938555236 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.957883010906 -2.208083915836 -3.013938555236 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.430481748073 -0.000020393458 0.534999747413 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.430481748073 -0.000020393458 0.534999747413 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.430481748073 -0.000020393458 0.534999747413 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.430481748073 -0.000020393458 0.534999747413 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.832481928887 1.468185253195 -1.442692913361 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.832481928887 1.468185253195 -1.442692913361 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.832481928887 1.468185253195 -1.442692913361 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.832481928887 1.468185253195 -1.442692913361 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.832481917090 -1.468075205724 -1.442804913116 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.832481917090 -1.468075205724 -1.442804913116 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.832481917090 -1.468075205724 -1.442804913116 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.832481917090 -1.468075205724 -1.442804913116 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.434464390109 -0.000000304290 0.006213226778 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.434464390109 -0.000000304290 0.006213226778 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.660556941859 2.244746569066 -3.357186668472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.660556941859 2.244746569066 -3.357186668472 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.660557118987 -2.244490447932 -3.357357932572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.660557118987 -2.244490447932 -3.357357932572 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.238636215425 -0.000099198539 2.604341389910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.238636215425 -0.000099198539 2.604341389910 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.263054840504 2.161536531917 -0.513833835349 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.263054840504 2.161536531917 -0.513833835349 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.263054840504 2.161536531917 -0.513833835349 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.263054840504 2.161536531917 -0.513833835349 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.263054704234 -2.161497384864 -0.513998423712 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.263054704234 -2.161497384864 -0.513998423712 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.263054704234 -2.161497384864 -0.513998423712 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.263054704234 -2.161497384864 -0.513998423712 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065943422 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585709594 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.23D-13 7.84D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.45D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 7 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 8 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 9 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 14 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 16 2 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 18 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 20 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 21 3S 0.00009 0.00025 0.00091 0.00003 0.00294 22 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 23 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 24 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 25 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 26 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 27 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 28 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 29 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 30 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 31 3 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 32 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 33 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 34 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 35 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 36 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 37 3PX -0.00018 0.00030 0.00020 -0.00182 -0.00267 38 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 39 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 40 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 41 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 42 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 43 4XY -0.00002 0.00003 0.00004 -0.00002 -0.00007 44 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 46 4 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 47 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 48 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 49 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 50 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 51 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 52 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 53 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 54 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 55 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 56 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 57 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 58 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 59 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 62 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 63 6 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 64 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 65 7 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 66 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 67 8 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 68 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 69 9 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 70 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 71 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 72 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 73 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 74 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 75 3PX 0.00045 0.00027 -0.00025 -0.00044 0.00097 76 3PY 0.00012 -0.00007 -0.00014 0.00009 -0.00025 77 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 78 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 79 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 80 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 81 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00004 82 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 83 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 84 10 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 85 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 86 11 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 87 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 88 12 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 89 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 90 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 91 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 92 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 93 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 94 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 95 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 96 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 97 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 98 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 99 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 100 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00004 101 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 102 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 104 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 105 14 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 106 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 107 15 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 110 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 112 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 113 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 114 3PY -0.00122 0.00000 0.00000 0.00000 0.00006 115 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 116 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 117 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 118 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 123 2S 0.00011 0.00017 -0.00039 0.03513 -0.03645 124 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 125 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 126 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 127 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 128 3PX 0.00142 0.00074 -0.00080 -0.00035 0.00035 129 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 130 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 131 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 132 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 133 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 134 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 135 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 136 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 137 17 C 1S -0.00001 -0.00001 -0.00018 0.70222 0.70256 138 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 139 2PX 0.00026 -0.00020 -0.00002 -0.00041 -0.00029 140 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 141 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 142 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02515 143 3PX -0.00142 0.00074 -0.00080 -0.00035 -0.00035 144 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 145 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 146 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 147 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 148 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 149 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 150 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 151 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 152 18 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 153 2S 0.00000 0.00010 0.00232 0.00039 0.00000 154 19 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 155 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 156 20 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 157 2S 0.00002 0.00010 0.00025 0.00155 0.00120 158 21 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 159 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 160 22 O 1S 0.70228 0.70160 -0.00008 -0.00006 0.00017 161 2S 0.01814 0.01820 -0.00003 -0.00006 0.00059 162 2PX 0.00024 0.00023 0.00010 -0.00009 0.00006 163 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 164 2PZ 0.00005 0.00008 -0.00005 0.00006 0.00001 165 3S 0.00955 0.00941 0.00131 0.00086 -0.00504 166 3PX 0.00036 0.00022 -0.00064 0.00051 -0.00128 167 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 168 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 169 4XX -0.00586 -0.00583 -0.00019 -0.00036 0.00057 170 4YY -0.00584 -0.00592 -0.00050 -0.00002 0.00045 171 4ZZ -0.00584 -0.00582 0.00001 -0.00012 0.00035 172 4XY -0.00001 0.00000 -0.00017 0.00009 -0.00012 173 4XZ 0.00000 0.00004 0.00016 0.00021 -0.00028 174 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 175 23 O 1S -0.70160 0.70228 -0.00008 -0.00006 -0.00017 176 2S -0.01813 0.01822 -0.00003 -0.00006 -0.00059 177 2PX -0.00024 0.00023 0.00010 -0.00009 -0.00006 178 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 179 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 180 3S -0.00954 0.00942 0.00131 0.00086 0.00504 181 3PX -0.00036 0.00022 -0.00064 0.00051 0.00128 182 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 183 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 184 4XX 0.00585 -0.00583 -0.00019 -0.00036 -0.00057 185 4YY 0.00584 -0.00592 -0.00050 -0.00002 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0.000000 0.000014 19 H -0.000193 -0.003932 0.000160 0.006535 -0.000230 0.000491 20 H -0.003932 -0.000193 0.000491 -0.000441 0.000020 0.000160 21 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 22 O -0.000065 0.000432 0.002811 0.000069 -0.000061 0.000215 23 O 0.000432 -0.000065 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 -0.026687 -0.028431 0.000368 2 C -0.004543 0.005205 0.001171 -0.028431 -0.026687 0.000368 3 C -0.025572 -0.036319 0.000408 -0.048107 0.343219 -0.000444 4 C 0.001518 0.001133 0.000408 0.343219 -0.048107 -0.000444 5 H -0.000009 0.000018 -0.000082 0.002309 0.000063 -0.000003 6 H 0.000506 -0.000170 -0.000082 0.000063 0.002309 -0.000003 7 H -0.002562 -0.001858 -0.000365 0.005480 -0.037270 -0.000004 8 H -0.000133 -0.000157 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.030269 -0.032473 -0.000047 -0.033795 -0.016249 0.000014 10 H 0.004279 -0.008683 -0.000008 -0.005205 0.001435 0.000000 11 H -0.009863 0.004279 0.000002 0.003783 0.000220 0.000000 12 C 0.367223 0.360620 -0.000047 -0.016249 -0.033795 0.000014 13 H 0.583397 -0.036783 0.000002 0.000220 0.003783 0.000000 14 H -0.036783 0.605968 -0.000008 0.001435 -0.005205 0.000000 15 C 0.000002 -0.000008 4.639603 -0.059601 -0.059601 0.364983 16 C 0.000220 0.001435 -0.059601 4.892628 0.331143 0.003252 17 C 0.003783 -0.005205 -0.059601 0.331143 4.892628 0.003252 18 H 0.000000 0.000000 0.364983 0.003252 0.003252 0.627352 19 H 0.000020 -0.000441 0.006308 0.365725 -0.034798 0.000260 20 H -0.000230 0.006535 0.006308 -0.034798 0.365725 0.000260 21 H 0.000001 -0.000003 0.358833 0.001235 0.001235 -0.069858 22 O 0.000001 0.000001 0.264797 0.246286 -0.036360 -0.034085 23 O -0.000061 0.000069 0.264797 -0.036360 0.246286 -0.034085 19 20 21 22 23 1 C 0.005960 0.000872 0.001422 0.005344 -0.000935 2 C 0.000872 0.005960 0.001422 -0.000935 0.005344 3 C 0.002838 -0.064674 0.002649 0.000024 -0.049862 4 C -0.064674 0.002838 0.002649 -0.049862 0.000024 5 H -0.000173 0.000019 0.000313 0.000132 -0.000027 6 H 0.000019 -0.000173 0.000313 -0.000027 0.000132 7 H -0.000193 -0.003932 0.000090 -0.000065 0.000432 8 H -0.003932 -0.000193 0.000090 0.000432 -0.000065 9 C 0.000160 0.000491 -0.000086 0.002811 0.000215 10 H 0.006535 -0.000441 -0.000003 0.000069 0.000001 11 H -0.000230 0.000020 0.000001 -0.000061 0.000001 12 C 0.000491 0.000160 -0.000086 0.000215 0.002811 13 H 0.000020 -0.000230 0.000001 0.000001 -0.000061 14 H -0.000441 0.006535 -0.000003 0.000001 0.000069 15 C 0.006308 0.006308 0.358833 0.264797 0.264797 16 C 0.365725 -0.034798 0.001235 0.246286 -0.036360 17 C -0.034798 0.365725 0.001235 -0.036360 0.246286 18 H 0.000260 0.000260 -0.069858 -0.034085 -0.034085 19 H 0.627301 -0.005568 -0.000527 -0.041649 0.002296 20 H -0.005568 0.627301 -0.000527 0.002296 -0.041649 21 H -0.000527 -0.000527 0.673621 -0.049626 -0.049626 22 O -0.041649 0.002296 -0.049626 8.247639 -0.048661 23 O 0.002296 -0.041649 -0.049626 -0.048661 8.247639 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147983 4 C -0.147983 5 H 0.131078 6 H 0.131078 7 H 0.131865 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211413 16 C 0.129724 17 C 0.129725 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.126466 22 O -0.508717 23 O -0.508717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508717 23 O -0.508717 APT charges: 1 1 C -0.035101 2 C -0.035101 3 C 0.049085 4 C 0.049085 5 H 0.011830 6 H 0.011830 7 H -0.043183 8 H -0.043183 9 C 0.091032 10 H -0.042335 11 H -0.040329 12 C 0.091032 13 H -0.040329 14 H -0.042335 15 C 0.839485 16 C 0.434933 17 C 0.434933 18 H -0.079992 19 H -0.070861 20 H -0.070861 21 H -0.093063 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C -0.023270 3 C 0.005902 4 C 0.005902 9 C 0.008369 12 C 0.008369 15 C 0.666430 16 C 0.364072 17 C 0.364072 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0879 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8816 YY= -66.7229 ZZ= -62.1810 XY= 0.0001 XZ= -1.9481 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9531 YY= -1.7944 ZZ= 2.7475 XY= 0.0001 XZ= -1.9481 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3684 YYY= -0.0002 ZZZ= -1.2804 XYY= 6.8160 XXY= -0.0001 XXZ= 3.2858 XZZ= -5.0468 YZZ= 0.0002 YYZ= 1.6145 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7063 YYYY= -445.6095 ZZZZ= -349.6697 XXXY= 0.0002 XXXZ= -5.3792 YYYX= -0.0001 YYYZ= -0.0023 ZZZX= 2.3677 ZZZY= -0.0014 XXYY= -250.0531 XXZZ= -222.8135 YYZZ= -128.5713 XXYZ= -0.0010 YYXZ= 0.8469 ZZXY= 0.0000 N-N= 6.749065943422D+02 E-N=-2.515053719927D+03 KE= 4.960199754030D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148003 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004350 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149510 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567192 35 O -0.344940 1.574090 36 O -0.325571 2.237100 37 O -0.309059 1.459704 38 O -0.302317 1.580021 39 O -0.261940 1.612198 40 O -0.257652 2.138169 41 O -0.232181 1.732974 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288860 45 V 0.116761 0.925706 46 V 0.126804 1.647545 47 V 0.139418 1.036996 48 V 0.145294 1.227538 49 V 0.145501 1.326038 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462192 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720897 57 V 0.211610 1.642443 58 V 0.224738 1.678888 59 V 0.228397 1.345010 60 V 0.238405 2.262709 61 V 0.239834 1.342928 62 V 0.256817 1.671847 63 V 0.284357 1.908819 64 V 0.316901 2.134024 65 V 0.344927 1.940991 66 V 0.412314 2.084278 67 V 0.414580 2.306697 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955144 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117060 74 V 0.564685 2.336884 75 V 0.581442 1.864690 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072860 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258101 84 V 0.708335 2.306678 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356044 90 V 0.825674 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706110 93 V 0.854249 2.520578 94 V 0.856024 2.398293 95 V 0.857284 2.699936 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792774 103 V 0.962358 2.762709 104 V 0.964049 2.503742 105 V 0.977223 2.597607 106 V 1.008643 2.595916 107 V 1.070069 2.655761 108 V 1.107316 2.604106 109 V 1.108402 2.749580 110 V 1.147202 2.600383 111 V 1.178598 2.470604 112 V 1.195584 2.769835 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479627 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618787 2.806169 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075328 133 V 1.834617 3.160420 134 V 1.851492 3.053069 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447044 141 V 2.013071 3.952857 142 V 2.026601 3.614266 143 V 2.043206 3.410307 144 V 2.045762 3.629207 145 V 2.059921 3.704472 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626205 149 V 2.218588 3.817086 150 V 2.222344 3.630894 151 V 2.245368 3.718468 152 V 2.250940 3.954221 153 V 2.282063 3.635583 154 V 2.285166 3.656063 155 V 2.310644 3.676154 156 V 2.364173 3.797310 157 V 2.417373 3.754906 158 V 2.420580 3.906936 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967504 163 V 2.546862 4.033792 164 V 2.589886 4.107256 165 V 2.630359 4.334966 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819705 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567134 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807890 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184721 183 V 4.293750 10.399079 184 V 4.418462 10.691718 185 V 4.422059 10.511254 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154862 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199754030D+02 Exact polarizability: 91.660 0.000 87.263 -4.525 0.000 85.072 Approx polarizability: 121.203 0.000 141.886 -5.894 0.001 125.788 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 --- -5.9108 -0.0001 0.0008 0.0011 8.7553 9.6880 Low frequencies --- 82.0126 179.8812 221.6521 Diagonal vibrational polarizability: 11.8391316 3.6652542 7.4598862 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 -- 82.0125 179.8765 221.6517 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1519 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 2 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 3 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 4 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 5 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 6 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 7 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 8 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 9 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 10 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 11 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 12 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 13 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 14 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 15 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 16 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 17 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 18 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 19 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 20 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 21 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 22 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 23 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 4 5 6 A A A Frequencies -- 223.0784 340.8094 349.4028 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9135 0.1465 1.0230 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 2 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 4 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 5 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 6 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 7 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 8 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 9 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 10 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.14 11 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 12 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 13 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 14 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.14 15 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 17 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 18 1 -0.04 0.00 0.19 0.00 0.32 0.00 -0.08 0.00 0.02 19 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 20 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 21 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 22 8 -0.10 -0.02 -0.19 0.21 0.04 0.10 -0.07 0.00 0.01 23 8 -0.10 0.02 -0.19 -0.21 0.04 -0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3570 482.8103 568.3992 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 2 6 -0.26 0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 3 6 -0.13 0.05 -0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 4 6 0.13 0.05 0.05 0.15 -0.02 0.01 0.03 0.05 0.16 5 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 7 1 -0.01 0.05 -0.04 0.22 0.01 0.01 -0.06 0.06 0.05 8 1 0.01 0.05 0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 9 6 0.09 0.12 -0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 10 1 0.05 0.12 -0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 11 1 0.15 0.06 -0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 12 6 -0.09 0.12 0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 13 1 -0.15 0.06 0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 14 1 -0.05 0.12 0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 15 6 0.00 -0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 16 6 0.08 -0.07 0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 17 6 -0.08 -0.07 -0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 18 1 0.00 0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 19 1 0.15 -0.04 0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 20 1 -0.15 -0.04 -0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 21 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 22 8 0.05 -0.10 -0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 23 8 -0.05 -0.10 0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 10 11 12 A A A Frequencies -- 641.3400 652.8394 733.9164 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0192 0.0465 38.7854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 2 6 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 3 6 -0.02 0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 4 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 5 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 0.66 -0.03 0.05 6 1 0.23 -0.22 0.10 0.38 -0.09 0.10 0.66 0.03 0.05 7 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 -0.01 -0.03 0.01 8 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 -0.01 0.03 0.01 9 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 10 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 -0.03 -0.01 -0.05 11 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 0.09 0.06 -0.11 12 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 13 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 0.09 -0.06 -0.11 14 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 -0.03 0.01 -0.05 15 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 16 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 17 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.04 0.01 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 19 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 -0.05 0.03 20 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 0.05 0.03 21 1 -0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 22 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 23 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 13 14 15 A A A Frequencies -- 744.3318 791.6768 812.5845 Red. masses -- 7.1263 2.1582 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4204 6.3661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 2 6 -0.08 0.00 0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 3 6 0.02 -0.05 0.02 0.05 -0.10 0.05 0.06 0.04 0.03 4 6 0.02 0.05 0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 5 1 0.36 -0.03 0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 6 1 0.36 0.03 0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 7 1 0.13 -0.05 0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 8 1 0.13 0.05 0.08 0.09 0.10 0.11 0.20 0.05 0.10 9 6 0.06 0.00 -0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 10 1 0.01 -0.01 -0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 11 1 0.08 0.02 -0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 12 6 0.06 0.00 -0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 13 1 0.08 -0.02 -0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 14 1 0.01 0.01 -0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 15 6 0.15 0.00 -0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 16 6 -0.08 0.14 0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 17 6 -0.08 -0.14 0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 18 1 0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 19 1 0.00 0.01 -0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 20 1 0.00 -0.01 -0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 21 1 0.40 0.00 -0.18 -0.09 0.00 0.04 0.00 0.03 0.00 22 8 -0.05 0.40 0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 23 8 -0.05 -0.40 0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 16 17 18 A A A Frequencies -- 834.7062 859.3926 865.8218 Red. masses -- 2.1908 2.7231 2.1319 Frc consts -- 0.8993 1.1849 0.9416 IR Inten -- 0.1418 4.1446 9.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.10 -0.02 0.04 -0.13 0.04 0.00 0.00 2 6 0.00 0.01 -0.10 0.02 0.04 0.13 0.04 0.00 0.00 3 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 -0.11 -0.03 0.00 4 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 -0.11 0.03 0.00 5 1 0.04 0.02 -0.12 -0.12 0.30 -0.32 -0.19 -0.03 0.01 6 1 0.04 -0.02 -0.12 0.12 0.30 0.32 -0.19 0.03 0.01 7 1 0.08 0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 -0.01 8 1 0.08 -0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 -0.01 9 6 -0.02 -0.09 0.11 -0.03 0.05 0.01 0.10 0.13 0.00 10 1 -0.37 -0.35 -0.02 -0.08 0.14 0.05 -0.08 -0.06 -0.09 11 1 0.04 0.24 -0.23 -0.09 0.12 0.06 0.11 0.34 -0.17 12 6 -0.02 0.09 0.11 0.03 0.05 -0.01 0.10 -0.13 0.00 13 1 0.04 -0.24 -0.23 0.09 0.12 -0.06 0.11 -0.34 -0.17 14 1 -0.37 0.35 -0.02 0.08 0.14 -0.05 -0.08 0.06 -0.09 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.02 16 6 0.00 -0.06 0.07 0.06 0.01 0.16 -0.02 -0.08 0.03 17 6 0.00 0.06 0.07 -0.06 0.01 -0.16 -0.02 0.08 0.03 18 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 19 1 0.05 -0.13 0.05 0.15 0.23 0.26 0.02 -0.17 0.00 20 1 0.05 0.13 0.05 -0.15 0.23 -0.26 0.02 0.17 0.00 21 1 0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 -0.02 22 8 0.00 0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.02 0.00 23 8 0.00 -0.03 -0.01 0.02 -0.01 0.02 0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2193 959.8025 971.3717 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2339 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 -0.11 0.00 -0.03 2 6 0.01 0.02 0.01 -0.01 -0.04 0.15 0.11 0.00 0.03 3 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 0.02 0.00 -0.01 4 6 0.10 -0.06 0.03 0.02 0.11 -0.13 -0.02 0.00 0.01 5 1 0.08 0.08 -0.05 0.00 0.04 0.17 0.69 0.04 0.00 6 1 -0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 0.04 0.00 7 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 0.06 0.00 -0.04 8 1 0.26 -0.06 0.03 0.10 0.12 -0.41 -0.06 0.00 0.04 9 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 0.02 0.00 0.00 10 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 -0.03 -0.02 -0.01 11 1 0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 -0.05 12 6 0.04 0.02 -0.12 -0.01 0.07 0.02 -0.02 0.00 0.00 13 1 -0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 0.05 14 1 0.42 0.12 -0.13 0.06 0.30 -0.07 0.03 -0.02 0.01 15 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 18 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 19 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 21 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 23 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 997.5411 999.6182 1003.2424 Red. masses -- 3.1319 4.9523 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1182 9.9740 3.6457 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.06 0.01 0.13 2 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.13 3 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 -0.09 -0.08 0.08 4 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 5 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 0.10 -0.17 0.26 6 1 0.08 0.05 0.11 -0.07 0.04 0.00 -0.10 -0.17 -0.26 7 1 -0.17 0.05 -0.12 0.17 0.00 0.14 -0.32 -0.07 0.27 8 1 0.17 0.05 0.12 0.17 0.00 0.14 0.32 -0.07 -0.27 9 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 10 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 0.12 0.14 -0.01 11 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 -0.22 0.14 0.17 12 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 13 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 0.22 0.14 -0.17 14 1 0.25 0.02 -0.08 0.07 0.16 -0.05 -0.12 0.14 0.01 15 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 16 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 17 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 0.02 0.02 0.01 18 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.11 0.00 19 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 -0.13 0.05 -0.01 20 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 0.13 0.05 0.01 21 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 0.03 0.00 22 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 -0.02 -0.04 0.01 23 8 0.05 -0.11 -0.04 0.05 0.15 0.01 0.02 -0.04 -0.01 25 26 27 A A A Frequencies -- 1035.0221 1050.6223 1055.8834 Red. masses -- 3.8595 2.7359 2.4469 Frc consts -- 2.4360 1.7793 1.6073 IR Inten -- 0.7100 7.1387 8.9901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 2 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 3 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 4 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 5 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 6 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 7 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 8 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 9 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 10 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 11 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 12 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 13 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 14 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 15 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 16 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 17 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 18 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 19 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 20 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 21 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 22 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 23 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.6956 1114.8392 1140.4482 Red. masses -- 6.9745 1.7386 2.7904 Frc consts -- 5.0511 1.2732 2.1383 IR Inten -- 18.0138 0.1837 165.7673 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 2 6 -0.03 0.00 -0.03 0.01 0.03 0.01 0.01 0.00 0.00 3 6 0.06 -0.02 -0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.06 -0.02 0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 5 1 -0.02 0.07 -0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 6 1 0.02 0.07 0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 7 1 0.25 -0.02 0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 8 1 -0.25 -0.02 -0.03 0.17 -0.02 0.44 0.23 0.00 0.19 9 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 10 1 0.00 -0.05 -0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 11 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 12 6 0.01 -0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 13 1 0.04 0.04 -0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 14 1 0.00 -0.05 0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 15 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 16 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 17 6 -0.37 0.03 0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 18 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 19 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 20 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 21 1 0.00 -0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 22 8 -0.18 -0.08 0.11 0.00 0.00 0.02 0.11 0.05 -0.11 23 8 0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8564 1175.9756 1195.8839 Red. masses -- 1.0374 1.3439 1.7399 Frc consts -- 0.8123 1.0950 1.4660 IR Inten -- 1.5711 14.4121 112.9342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 2 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 3 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 4 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 5 1 0.02 0.49 -0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 6 1 0.02 -0.49 -0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 7 1 -0.07 -0.01 0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 8 1 -0.07 0.01 0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 9 6 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 10 1 0.07 -0.13 -0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 11 1 0.06 -0.09 -0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 12 6 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 13 1 0.06 0.09 -0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 14 1 0.07 0.13 -0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 15 6 0.00 0.00 -0.02 0.12 0.00 0.06 0.13 0.00 0.00 16 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 17 6 0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 18 1 -0.02 0.00 0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 19 1 -0.05 -0.15 -0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 20 1 -0.05 0.15 -0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 21 1 0.05 0.00 -0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 22 8 -0.01 -0.01 0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 23 8 -0.01 0.01 0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 34 35 36 A A A Frequencies -- 1212.2290 1223.0176 1262.4154 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 -0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 5 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 6 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 7 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 8 1 0.21 0.04 -0.30 0.01 0.00 0.04 0.42 0.00 0.14 9 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.04 10 1 -0.30 0.40 0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 11 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 12 6 0.05 0.03 0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 13 1 0.10 0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 14 1 -0.30 -0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 15 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 17 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 18 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 -0.02 0.00 19 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 20 1 0.02 0.02 -0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 21 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 0.00 22 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 23 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1271.8328 1284.1736 1326.5222 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 3 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 5 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 1 -0.14 0.06 0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 8 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 9 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 10 1 -0.15 0.10 0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 11 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 12 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 13 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 14 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 15 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 17 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 18 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 19 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 20 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 23 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1344.2446 1357.9275 1359.2484 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5667 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 3 6 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 4 6 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 5 1 -0.01 -0.26 0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 6 1 0.01 -0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 0.10 7 1 0.09 0.00 -0.26 0.22 0.01 -0.13 0.19 0.03 0.42 8 1 -0.09 0.00 0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 9 6 0.06 -0.07 -0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 10 1 -0.20 0.27 0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 11 1 -0.20 0.31 0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 12 6 -0.06 -0.07 0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 13 1 0.20 0.31 -0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 14 1 0.20 0.27 -0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.03 -0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 17 6 -0.01 -0.03 0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 18 1 0.00 -0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 19 1 -0.10 0.16 0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 20 1 0.10 0.16 -0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 21 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 22 8 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 23 8 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 43 44 45 A A A Frequencies -- 1369.1218 1377.1697 1416.8256 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1175 1.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 3 6 -0.01 -0.02 0.02 0.06 0.00 0.02 -0.01 0.04 0.11 4 6 0.01 -0.02 -0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 5 1 -0.02 -0.31 0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.02 -0.31 -0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 1 -0.01 -0.02 -0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 8 1 0.01 -0.02 0.13 -0.41 0.00 -0.13 -0.01 -0.03 -0.41 9 6 -0.02 0.02 0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 10 1 0.04 -0.05 -0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 11 1 0.07 -0.11 -0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 12 6 0.02 0.02 -0.01 0.01 0.05 -0.01 -0.02 -0.05 -0.01 13 1 -0.07 -0.11 0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 14 1 -0.04 -0.05 0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.05 0.00 -0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 17 6 0.05 0.00 0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 18 1 0.00 0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 19 1 0.53 -0.02 0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 20 1 -0.53 -0.02 -0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 21 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 22 8 -0.03 -0.02 0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 23 8 0.03 -0.02 -0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9321 1457.1109 1517.7663 Red. masses -- 1.6319 1.2829 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5458 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.04 0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 4 6 0.01 0.04 -0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 5 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 6 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 7 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 8 1 0.00 0.04 0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 9 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 10 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 11 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 12 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 13 1 0.01 0.07 0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 14 1 0.08 0.19 -0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 17 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 18 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 19 1 0.35 0.18 0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 20 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 21 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 22 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8563 1580.6878 1693.7287 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5014 4.5878 1.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.12 0.41 7 1 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.02 0.07 0.28 8 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.07 0.28 9 6 -0.04 -0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 0.42 0.24 0.14 -0.01 0.00 0.00 0.07 0.00 0.01 11 1 0.12 0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 12 6 -0.04 0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.12 -0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 14 1 0.42 -0.24 0.14 -0.01 0.00 0.00 0.07 0.00 0.01 15 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 18 1 0.00 0.00 0.01 -0.16 0.00 0.69 -0.01 0.00 0.05 19 1 -0.03 -0.01 0.00 0.02 0.01 0.01 -0.05 -0.02 -0.01 20 1 -0.03 0.01 0.00 0.02 -0.01 0.01 -0.05 0.02 -0.01 21 1 -0.01 0.00 0.00 -0.70 0.00 0.05 -0.04 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0876 3042.4309 3046.0044 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7865 1.1450 32.8107 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 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 10 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.42 11 1 0.00 0.00 0.00 0.13 0.06 0.10 -0.14 -0.06 -0.10 12 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 13 1 0.00 0.00 0.00 -0.13 0.06 -0.10 0.14 -0.06 0.10 14 1 0.00 0.00 0.00 -0.02 0.17 0.46 0.02 -0.15 -0.42 15 6 -0.02 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 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.04 -0.04 -0.18 0.44 -0.03 -0.19 0.47 20 1 0.00 -0.01 -0.04 0.04 -0.18 -0.44 0.03 -0.19 -0.47 21 1 -0.12 0.00 -0.92 0.00 0.00 0.00 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 55 56 57 A A A Frequencies -- 3055.9065 3061.7901 3075.8318 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0176 102.5460 88.4865 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 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 8 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 9 6 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 10 1 -0.02 -0.18 0.49 0.01 0.12 -0.33 0.00 -0.01 0.02 11 1 -0.18 -0.07 -0.12 0.15 0.06 0.10 -0.02 -0.01 -0.01 12 6 0.02 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 13 1 -0.18 0.07 -0.12 0.15 -0.06 0.10 -0.02 0.01 -0.01 14 1 -0.02 0.18 0.49 0.01 -0.12 -0.33 0.00 0.01 0.02 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 -0.01 18 1 0.06 0.00 0.02 0.16 0.00 0.04 0.89 0.00 0.25 19 1 0.03 0.16 -0.37 0.04 0.21 -0.50 -0.01 -0.05 0.12 20 1 0.03 -0.16 -0.37 0.04 -0.21 -0.50 -0.01 0.05 0.12 21 1 0.00 0.00 0.05 0.01 0.00 0.10 0.02 0.00 0.31 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 -- 3093.4930 3098.4093 3100.0046 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4460 68.4000 10.5898 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 1 0.00 0.30 -0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 8 1 0.00 0.30 0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 9 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 10 1 0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 11 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 0.03 0.01 0.02 12 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 13 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 14 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 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 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 19 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 20 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 3113.2508 3185.5510 3207.6972 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5160 7.6406 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 6 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 7 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 884.378471552.737221703.80718 X 0.99969 0.00000 -0.02507 Y 0.00000 1.00000 -0.00004 Z 0.02507 0.00004 0.99969 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50110 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.93 1139.04 1169.13 1200.95 1236.47 1245.72 1318.23 1380.94 1397.59 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.16 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.72 2211.19 2274.25 2436.89 4340.91 4377.37 4382.52 4396.76 4405.23 4425.43 4450.84 4457.91 4460.21 4479.27 4583.29 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150361D-76 -76.822865 -176.891183 Total V=0 0.147901D+16 15.169970 34.930147 Vib (Bot) 0.372504D-90 -90.428869 -208.220165 Vib (Bot) 1 0.251033D+01 0.399731 0.920416 Vib (Bot) 2 0.111665D+01 0.047918 0.110335 Vib (Bot) 3 0.891788D+00 -0.049738 -0.114526 Vib (Bot) 4 0.885550D+00 -0.052787 -0.121546 Vib (Bot) 5 0.544557D+00 -0.263957 -0.607783 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638191 Vib (Bot) 7 0.433786D+00 -0.362725 -0.835205 Vib (Bot) 8 0.345566D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304906 Vib (V=0) 0.366409D+02 1.563966 3.601165 Vib (V=0) 1 0.305964D+01 0.485671 1.118298 Vib (V=0) 2 0.172348D+01 0.236407 0.544347 Vib (V=0) 3 0.152239D+01 0.182527 0.420283 Vib (V=0) 4 0.151696D+01 0.180973 0.416705 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150095 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000989 -0.000042580 0.000020942 2 6 -0.000000991 0.000042598 0.000020943 3 6 -0.000002354 -0.000024017 -0.000057616 4 6 -0.000002309 0.000023997 -0.000057624 5 1 -0.000001166 0.000010626 0.000005283 6 1 -0.000001167 -0.000010624 0.000005280 7 1 -0.000002302 0.000014767 0.000005216 8 1 -0.000002302 -0.000014767 0.000005215 9 6 0.000011449 0.000031241 0.000011031 10 1 -0.000003095 -0.000002558 0.000004377 11 1 -0.000009528 -0.000003076 -0.000003375 12 6 0.000011465 -0.000031251 0.000011003 13 1 -0.000009524 0.000003074 -0.000003378 14 1 -0.000003095 0.000002559 0.000004377 15 6 0.000005649 -0.000000001 -0.000061281 16 6 0.000054565 -0.000080656 -0.000014182 17 6 0.000054581 0.000080670 -0.000014153 18 1 -0.000015294 -0.000000002 0.000024403 19 1 0.000007974 -0.000006603 0.000004884 20 1 0.000007975 0.000006601 0.000004887 21 1 -0.000010424 0.000000000 -0.000002687 22 8 -0.000044561 -0.000011995 0.000043226 23 8 -0.000044555 0.000011995 0.000043230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080670 RMS 0.000026433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065194 RMS 0.000011347 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015054 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 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R7 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R8 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R17 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R18 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93626 -0.00007 0.00000 -0.00039 -0.00039 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A3 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A4 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A5 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A8 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A9 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A10 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A11 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A12 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A13 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A16 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A17 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A18 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A19 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A20 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A24 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A27 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A28 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A29 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A33 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A34 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A35 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A36 1.88556 -0.00001 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A49 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D3 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D6 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D7 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D8 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D9 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D10 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D11 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D12 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D13 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D14 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D15 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D16 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D17 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D18 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D19 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D20 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D21 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D22 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D25 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D26 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D27 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D28 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D29 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D30 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D31 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D32 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D33 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D34 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D35 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D36 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D37 0.95471 0.00001 0.00000 0.00007 0.00007 0.95478 D38 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D39 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D40 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D41 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D42 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D43 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D44 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D45 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D46 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D47 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D48 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D49 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D50 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D51 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D52 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D55 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D56 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D57 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D62 -2.43387 -0.00001 0.00000 0.00037 0.00037 -2.43350 D63 1.73777 0.00000 0.00000 0.00063 0.00063 1.73839 D64 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D65 2.43387 0.00001 0.00000 -0.00037 -0.00037 2.43350 D66 -1.73777 0.00000 0.00000 -0.00063 -0.00063 -1.73839 D67 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12050 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D70 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D71 2.12050 0.00000 0.00000 0.00001 0.00001 2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02538 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D74 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D75 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86416 -0.00001 0.00000 -0.00046 -0.00046 -1.86463 D78 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D79 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D80 1.86416 0.00001 0.00000 0.00046 0.00046 1.86463 D81 -0.22450 0.00000 0.00000 0.00040 0.00040 -0.22410 D82 -2.30601 0.00001 0.00000 0.00039 0.00039 -2.30562 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001282 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-5.891158D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,4) 1.511 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.0474 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.5122 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4404 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.0474 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5122 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.5824 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.2598 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.8345 -DE/DX = 0.0 ! ! A10 A(7,3,12) 111.0691 -DE/DX = 0.0 ! ! A11 A(7,3,17) 109.7826 -DE/DX = 0.0 ! ! A12 A(12,3,17) 106.0767 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.5824 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.2598 -DE/DX = 0.0 ! ! A15 A(1,4,16) 108.8345 -DE/DX = 0.0 ! ! A16 A(8,4,9) 111.0691 -DE/DX = 0.0 ! ! A17 A(8,4,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,4,16) 106.0767 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.5385 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.3727 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8462 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.3727 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.5385 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8462 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0783 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8078 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8078 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5274 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5274 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(4,16,17) 109.5189 -DE/DX = 0.0 ! ! A38 A(4,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(4,16,22) 113.7505 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9964 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2745 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5189 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(3,17,23) 113.7505 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9964 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9215 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2745 -DE/DX = 0.0 ! ! A49 A(15,22,16) 108.7576 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7576 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9499 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.9499 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.0751 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.749 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 57.1265 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.8762 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 122.2997 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.0751 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.749 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -57.1265 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.8762 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -122.2997 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.9376 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.3722 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7878 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.1495 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.5407 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 61.9709 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -176.3908 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -59.7006 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 54.2165 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 177.2901 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -62.8135 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 177.8495 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -59.0769 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 60.8194 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -62.068 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 61.0056 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.098 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.3722 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.9376 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7007 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.5407 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.1495 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7878 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 59.7006 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 176.3908 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -61.9709 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -54.2165 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) -177.2901 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 62.8135 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -177.8494 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 59.077 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -60.8194 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 62.068 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -61.0056 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.098 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.5731 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.8796 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.8796 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.5472 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.5731 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -118.5472 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -139.4505 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 99.5667 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -21.4768 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 139.4505 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -99.5667 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 21.4768 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -121.496 -DE/DX = 0.0 ! ! D70 D(4,16,17,23) 122.4585 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 121.496 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -116.0456 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) -122.4585 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 116.0455 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(4,16,22,15) -106.8087 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 12.8629 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 132.1246 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) 106.8087 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -12.8629 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -132.1246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C9H12O2|MPG15|20-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||prod_opt_b3lyp||0,1|C,-0.578113894,-0.0768316273,0.01673066 64|C,-0.5780911301,-1.4155798027,0.0166795525|C,-0.4791329273,-2.04070 60857,-1.3554046638|C,-0.4791769239,0.5484027873,-1.3553058143|H,-0.64 36728173,0.5315247794,0.9147358802|H,-0.6436293561,-2.0240070099,0.914 6383134|H,-0.4979243068,-3.1339550273,-1.3212973112|H,-0.4980054601,1. 6416484807,-1.3211149892|C,0.8237229698,0.0318863098,-2.0340896667|H,0 .8838551377,0.4224651799,-3.0579188886|H,1.6909435323,0.4236271452,-1. 4940878507|C,0.8237493874,-1.5240935042,-2.0341491087|H,1.6909832902,- 1.915846145,-1.4941772826|H,0.8838947576,-1.9145920985,-3.0580081778|C 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COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 10 minutes 0.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 10:16:14 2018.