Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1572. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Extension 1.2\HF.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.69153 -0.9588 -0.97677 C -1.27974 -0.93982 -0.76385 C -0.50822 0.11631 -0.43206 C 0.8871 0.15188 -0.86221 H 2.52576 -0.98858 -1.6691 H -0.8823 -1.76468 -1.35451 C -2.72079 -1.07417 -0.38029 H -3.34754 -0.88674 -1.27833 H -2.93481 -2.1179 -0.07504 C -3.12159 -0.10997 0.74636 H -4.22083 -0.07968 0.85065 H -2.72703 -0.48029 1.71195 C -2.572 1.29398 0.4655 H -2.89316 1.99689 1.25528 H -2.99784 1.67635 -0.48257 C -1.03938 1.27629 0.3718 H -0.68535 2.23379 -0.06311 H -0.59931 1.22234 1.38977 C 1.77645 1.34487 -0.65882 H 2.39214 1.59093 -1.54024 H 1.21836 2.25973 -0.40204 C 2.7012 0.88636 0.53515 H 2.70968 1.68206 1.29854 H 3.73127 0.80466 0.14458 C 2.34112 -0.4588 1.24459 H 1.52218 -0.26081 1.95953 H 3.21547 -0.78261 1.83194 C 1.87573 -1.65778 0.32467 H 2.63908 -2.44919 0.28031 H 0.96008 -2.11246 0.73768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3762 estimate D2E/DX2 ! ! R2 R(1,5) 1.0845 estimate D2E/DX2 ! ! R3 R(1,28) 1.4887 estimate D2E/DX2 ! ! R4 R(2,3) 1.3493 estimate D2E/DX2 ! ! R5 R(2,6) 1.0896 estimate D2E/DX2 ! ! R6 R(2,7) 1.4973 estimate D2E/DX2 ! ! R7 R(3,4) 1.4605 estimate D2E/DX2 ! ! R8 R(3,16) 1.5079 estimate D2E/DX2 ! ! R9 R(4,19) 1.5018 estimate D2E/DX2 ! ! R10 R(7,8) 1.111 estimate D2E/DX2 ! ! R11 R(7,9) 1.1083 estimate D2E/DX2 ! ! R12 R(7,10) 1.5361 estimate D2E/DX2 ! ! R13 R(10,11) 1.1046 estimate D2E/DX2 ! ! R14 R(10,12) 1.1069 estimate D2E/DX2 ! ! R15 R(10,13) 1.5336 estimate D2E/DX2 ! ! R16 R(13,14) 1.105 estimate D2E/DX2 ! ! R17 R(13,15) 1.1074 estimate D2E/DX2 ! ! R18 R(13,16) 1.5356 estimate D2E/DX2 ! ! R19 R(16,17) 1.1096 estimate D2E/DX2 ! ! R20 R(16,18) 1.1103 estimate D2E/DX2 ! ! R21 R(19,20) 1.103 estimate D2E/DX2 ! ! R22 R(19,21) 1.102 estimate D2E/DX2 ! ! R23 R(19,22) 1.5783 estimate D2E/DX2 ! ! R24 R(22,23) 1.1027 estimate D2E/DX2 ! ! R25 R(22,24) 1.1046 estimate D2E/DX2 ! ! R26 R(22,25) 1.5628 estimate D2E/DX2 ! ! R27 R(25,26) 1.105 estimate D2E/DX2 ! ! R28 R(25,27) 1.102 estimate D2E/DX2 ! ! R29 R(25,28) 1.5813 estimate D2E/DX2 ! ! R30 R(28,29) 1.1005 estimate D2E/DX2 ! ! R31 R(28,30) 1.1026 estimate D2E/DX2 ! ! A1 A(4,1,5) 121.6652 estimate D2E/DX2 ! ! A2 A(4,1,28) 112.2401 estimate D2E/DX2 ! ! A3 A(5,1,28) 116.7445 estimate D2E/DX2 ! ! A4 A(3,2,6) 121.1484 estimate D2E/DX2 ! ! A5 A(3,2,7) 123.8865 estimate D2E/DX2 ! ! A6 A(6,2,7) 114.9612 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.5304 estimate D2E/DX2 ! ! A8 A(2,3,16) 122.1248 estimate D2E/DX2 ! ! A9 A(4,3,16) 118.3446 estimate D2E/DX2 ! ! A10 A(1,4,3) 124.2843 estimate D2E/DX2 ! ! A11 A(1,4,19) 107.8319 estimate D2E/DX2 ! ! A12 A(3,4,19) 123.0375 estimate D2E/DX2 ! ! A13 A(2,7,8) 108.7078 estimate D2E/DX2 ! ! A14 A(2,7,9) 109.9326 estimate D2E/DX2 ! ! A15 A(2,7,10) 112.5002 estimate D2E/DX2 ! ! A16 A(8,7,9) 105.816 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.8616 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.7988 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.2498 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.6829 estimate D2E/DX2 ! ! A21 A(7,10,13) 110.2914 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.3523 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.4143 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.7729 estimate D2E/DX2 ! ! A25 A(10,13,14) 110.3222 estimate D2E/DX2 ! ! A26 A(10,13,15) 109.5768 estimate D2E/DX2 ! ! A27 A(10,13,16) 110.9953 estimate D2E/DX2 ! ! A28 A(14,13,15) 106.2898 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.9394 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.6043 estimate D2E/DX2 ! ! A31 A(3,16,13) 113.1385 estimate D2E/DX2 ! ! A32 A(3,16,17) 110.0271 estimate D2E/DX2 ! ! A33 A(3,16,18) 108.165 estimate D2E/DX2 ! ! A34 A(13,16,17) 109.4152 estimate D2E/DX2 ! ! A35 A(13,16,18) 109.8887 estimate D2E/DX2 ! ! A36 A(17,16,18) 105.9504 estimate D2E/DX2 ! ! A37 A(4,19,20) 113.5499 estimate D2E/DX2 ! ! A38 A(4,19,21) 113.0241 estimate D2E/DX2 ! ! A39 A(4,19,22) 102.6297 estimate D2E/DX2 ! ! A40 A(20,19,21) 106.4815 estimate D2E/DX2 ! ! A41 A(20,19,22) 110.0162 estimate D2E/DX2 ! ! A42 A(21,19,22) 111.2015 estimate D2E/DX2 ! ! A43 A(19,22,23) 108.5775 estimate D2E/DX2 ! ! A44 A(19,22,24) 107.4804 estimate D2E/DX2 ! ! A45 A(19,22,25) 117.2882 estimate D2E/DX2 ! ! A46 A(23,22,24) 106.9158 estimate D2E/DX2 ! ! A47 A(23,22,25) 107.9744 estimate D2E/DX2 ! ! A48 A(24,22,25) 108.1611 estimate D2E/DX2 ! ! A49 A(22,25,26) 108.0739 estimate D2E/DX2 ! ! A50 A(22,25,27) 108.1834 estimate D2E/DX2 ! ! A51 A(22,25,28) 117.1519 estimate D2E/DX2 ! ! A52 A(26,25,27) 107.2079 estimate D2E/DX2 ! ! A53 A(26,25,28) 107.1065 estimate D2E/DX2 ! ! A54 A(27,25,28) 108.7116 estimate D2E/DX2 ! ! A55 A(1,28,25) 100.894 estimate D2E/DX2 ! ! A56 A(1,28,29) 112.8461 estimate D2E/DX2 ! ! A57 A(1,28,30) 114.7291 estimate D2E/DX2 ! ! A58 A(25,28,29) 111.3826 estimate D2E/DX2 ! ! A59 A(25,28,30) 109.8261 estimate D2E/DX2 ! ! A60 A(29,28,30) 107.1327 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 152.9834 estimate D2E/DX2 ! ! D2 D(5,1,4,19) -51.1724 estimate D2E/DX2 ! ! D3 D(28,1,4,3) -61.5876 estimate D2E/DX2 ! ! D4 D(28,1,4,19) 94.2566 estimate D2E/DX2 ! ! D5 D(4,1,28,25) -51.9766 estimate D2E/DX2 ! ! D6 D(4,1,28,29) -170.922 estimate D2E/DX2 ! ! D7 D(4,1,28,30) 65.9865 estimate D2E/DX2 ! ! D8 D(5,1,28,25) 95.2846 estimate D2E/DX2 ! ! D9 D(5,1,28,29) -23.6608 estimate D2E/DX2 ! ! D10 D(5,1,28,30) -146.7523 estimate D2E/DX2 ! ! D11 D(6,2,3,4) -0.4789 estimate D2E/DX2 ! ! D12 D(6,2,3,16) 179.3379 estimate D2E/DX2 ! ! D13 D(7,2,3,4) -179.7261 estimate D2E/DX2 ! ! D14 D(7,2,3,16) 0.0907 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 105.5225 estimate D2E/DX2 ! ! D16 D(3,2,7,9) -139.0804 estimate D2E/DX2 ! ! D17 D(3,2,7,10) -16.3832 estimate D2E/DX2 ! ! D18 D(6,2,7,8) -73.7669 estimate D2E/DX2 ! ! D19 D(6,2,7,9) 41.6302 estimate D2E/DX2 ! ! D20 D(6,2,7,10) 164.3274 estimate D2E/DX2 ! ! D21 D(2,3,4,1) -34.0608 estimate D2E/DX2 ! ! D22 D(2,3,4,19) 173.6296 estimate D2E/DX2 ! ! D23 D(16,3,4,1) 146.1154 estimate D2E/DX2 ! ! D24 D(16,3,4,19) -6.1941 estimate D2E/DX2 ! ! D25 D(2,3,16,13) -14.0078 estimate D2E/DX2 ! ! D26 D(2,3,16,17) -136.7268 estimate D2E/DX2 ! ! D27 D(2,3,16,18) 107.9685 estimate D2E/DX2 ! ! D28 D(4,3,16,13) 165.8111 estimate D2E/DX2 ! ! D29 D(4,3,16,17) 43.0921 estimate D2E/DX2 ! ! D30 D(4,3,16,18) -72.2126 estimate D2E/DX2 ! ! D31 D(1,4,19,20) 67.4164 estimate D2E/DX2 ! ! D32 D(1,4,19,21) -171.1512 estimate D2E/DX2 ! ! D33 D(1,4,19,22) -51.2888 estimate D2E/DX2 ! ! D34 D(3,4,19,20) -136.3702 estimate D2E/DX2 ! ! D35 D(3,4,19,21) -14.9378 estimate D2E/DX2 ! ! D36 D(3,4,19,22) 104.9246 estimate D2E/DX2 ! ! D37 D(2,7,10,11) 167.7586 estimate D2E/DX2 ! ! D38 D(2,7,10,12) -75.4542 estimate D2E/DX2 ! ! D39 D(2,7,10,13) 45.5646 estimate D2E/DX2 ! ! D40 D(8,7,10,11) 46.5097 estimate D2E/DX2 ! ! D41 D(8,7,10,12) 163.2969 estimate D2E/DX2 ! ! D42 D(8,7,10,13) -75.6842 estimate D2E/DX2 ! ! D43 D(9,7,10,11) -69.469 estimate D2E/DX2 ! ! D44 D(9,7,10,12) 47.3183 estimate D2E/DX2 ! ! D45 D(9,7,10,13) 168.3371 estimate D2E/DX2 ! ! D46 D(7,10,13,14) 177.7936 estimate D2E/DX2 ! ! D47 D(7,10,13,15) 61.1029 estimate D2E/DX2 ! ! D48 D(7,10,13,16) -60.0893 estimate D2E/DX2 ! ! D49 D(11,10,13,14) 55.6966 estimate D2E/DX2 ! ! D50 D(11,10,13,15) -60.994 estimate D2E/DX2 ! ! D51 D(11,10,13,16) 177.8138 estimate D2E/DX2 ! ! D52 D(12,10,13,14) -61.2413 estimate D2E/DX2 ! ! D53 D(12,10,13,15) -177.932 estimate D2E/DX2 ! ! D54 D(12,10,13,16) 60.8758 estimate D2E/DX2 ! ! D55 D(10,13,16,3) 43.6543 estimate D2E/DX2 ! ! D56 D(10,13,16,17) 166.7125 estimate D2E/DX2 ! ! D57 D(10,13,16,18) -77.3517 estimate D2E/DX2 ! ! D58 D(14,13,16,3) 165.994 estimate D2E/DX2 ! ! D59 D(14,13,16,17) -70.9477 estimate D2E/DX2 ! ! D60 D(14,13,16,18) 44.9881 estimate D2E/DX2 ! ! D61 D(15,13,16,3) -77.5217 estimate D2E/DX2 ! ! D62 D(15,13,16,17) 45.5365 estimate D2E/DX2 ! ! D63 D(15,13,16,18) 161.4723 estimate D2E/DX2 ! ! D64 D(4,19,22,23) -130.5916 estimate D2E/DX2 ! ! D65 D(4,19,22,24) 114.0887 estimate D2E/DX2 ! ! D66 D(4,19,22,25) -7.9278 estimate D2E/DX2 ! ! D67 D(20,19,22,23) 108.25 estimate D2E/DX2 ! ! D68 D(20,19,22,24) -7.0696 estimate D2E/DX2 ! ! D69 D(20,19,22,25) -129.0862 estimate D2E/DX2 ! ! D70 D(21,19,22,23) -9.4715 estimate D2E/DX2 ! ! D71 D(21,19,22,24) -124.7912 estimate D2E/DX2 ! ! D72 D(21,19,22,25) 113.1923 estimate D2E/DX2 ! ! D73 D(19,22,25,26) -80.5254 estimate D2E/DX2 ! ! D74 D(19,22,25,27) 163.7056 estimate D2E/DX2 ! ! D75 D(19,22,25,28) 40.4794 estimate D2E/DX2 ! ! D76 D(23,22,25,26) 42.4472 estimate D2E/DX2 ! ! D77 D(23,22,25,27) -73.3218 estimate D2E/DX2 ! ! D78 D(23,22,25,28) 163.452 estimate D2E/DX2 ! ! D79 D(24,22,25,26) 157.8105 estimate D2E/DX2 ! ! D80 D(24,22,25,27) 42.0414 estimate D2E/DX2 ! ! D81 D(24,22,25,28) -81.1848 estimate D2E/DX2 ! ! D82 D(22,25,28,1) -10.6499 estimate D2E/DX2 ! ! D83 D(22,25,28,29) 109.3479 estimate D2E/DX2 ! ! D84 D(22,25,28,30) -132.1324 estimate D2E/DX2 ! ! D85 D(26,25,28,1) 110.8602 estimate D2E/DX2 ! ! D86 D(26,25,28,29) -129.1421 estimate D2E/DX2 ! ! D87 D(26,25,28,30) -10.6223 estimate D2E/DX2 ! ! D88 D(27,25,28,1) -133.6057 estimate D2E/DX2 ! ! D89 D(27,25,28,29) -13.608 estimate D2E/DX2 ! ! D90 D(27,25,28,30) 104.9118 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.691534 -0.958798 -0.976773 2 6 0 -1.279737 -0.939821 -0.763847 3 6 0 -0.508219 0.116307 -0.432062 4 6 0 0.887099 0.151881 -0.862206 5 1 0 2.525758 -0.988576 -1.669100 6 1 0 -0.882296 -1.764679 -1.354513 7 6 0 -2.720786 -1.074168 -0.380293 8 1 0 -3.347543 -0.886739 -1.278329 9 1 0 -2.934813 -2.117904 -0.075037 10 6 0 -3.121585 -0.109970 0.746356 11 1 0 -4.220832 -0.079679 0.850647 12 1 0 -2.727027 -0.480292 1.711953 13 6 0 -2.572003 1.293980 0.465499 14 1 0 -2.893158 1.996894 1.255278 15 1 0 -2.997835 1.676349 -0.482571 16 6 0 -1.039379 1.276288 0.371797 17 1 0 -0.685348 2.233788 -0.063109 18 1 0 -0.599305 1.222339 1.389769 19 6 0 1.776448 1.344869 -0.658817 20 1 0 2.392144 1.590930 -1.540241 21 1 0 1.218359 2.259725 -0.402044 22 6 0 2.701200 0.886357 0.535148 23 1 0 2.709676 1.682059 1.298542 24 1 0 3.731265 0.804660 0.144584 25 6 0 2.341119 -0.458804 1.244592 26 1 0 1.522179 -0.260810 1.959534 27 1 0 3.215473 -0.782608 1.831944 28 6 0 1.875732 -1.657777 0.324666 29 1 0 2.639081 -2.449189 0.280312 30 1 0 0.960078 -2.112459 0.737684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.978951 0.000000 3 C 2.508281 1.349343 0.000000 4 C 1.376172 2.428305 1.460548 0.000000 5 H 1.084497 3.911988 3.457752 2.153352 0.000000 6 H 2.723368 1.089604 2.128135 2.654492 3.509435 7 C 4.453950 1.497259 2.513039 3.840868 5.403200 8 H 5.048606 2.131509 3.127943 4.379964 5.887167 9 H 4.853838 2.145138 3.317759 4.514263 5.799505 10 C 5.182258 2.522255 2.875683 4.327307 6.204745 11 H 6.250471 3.463593 3.932842 5.392443 7.258905 12 H 5.194410 2.904376 3.142585 4.481946 6.267505 13 C 5.033180 2.858515 2.540026 3.877187 5.979443 14 H 5.893858 3.912070 3.474429 4.709369 6.843221 15 H 5.401705 3.142503 2.938447 4.190565 6.246580 16 C 3.777848 2.501719 1.507938 2.549190 4.690956 17 H 4.083743 3.303956 2.156670 2.728641 4.824317 18 H 3.950421 3.126657 2.133230 2.902872 4.900086 19 C 2.327056 3.817212 2.603937 1.501842 2.650868 20 H 2.703602 4.526610 3.437249 2.189921 2.586176 21 H 3.303498 4.075350 2.752492 2.182771 3.723732 22 C 2.590353 4.568389 3.439308 2.404790 2.899114 23 H 3.631501 5.200300 3.975100 3.214353 3.996626 24 H 2.920227 5.383178 4.333541 3.086912 2.821062 25 C 2.367787 4.168429 3.355689 2.631674 2.967213 26 H 3.022874 3.965929 3.159820 2.921619 3.834553 27 H 3.200363 5.193242 4.449680 3.681445 3.574275 28 C 1.488705 3.414280 3.066469 2.379269 2.201242 29 H 2.167804 4.327308 4.122468 3.337717 2.438532 30 H 2.192105 2.940484 2.914035 2.773483 3.083355 6 7 8 9 10 6 H 0.000000 7 C 2.192249 0.000000 8 H 2.618019 1.111046 0.000000 9 H 2.444310 1.108320 1.770318 0.000000 10 C 3.487998 1.536117 2.180316 2.177469 0.000000 11 H 4.341403 2.180449 2.438548 2.581685 1.104599 12 H 3.802091 2.174907 3.080913 2.432752 1.106884 13 C 3.939917 2.519052 2.897919 3.473437 1.533622 14 H 5.000401 3.483709 3.865355 4.324701 2.179462 15 H 4.132368 2.766326 2.706464 3.816597 2.171753 16 C 3.500329 2.986204 3.567804 3.913166 2.529345 17 H 4.206454 3.896946 4.278052 4.898720 3.476160 18 H 4.066134 3.592735 4.372616 4.330990 2.924196 19 C 4.149964 5.114140 5.623091 5.876017 5.299226 20 H 4.692181 5.881350 6.257112 6.654227 6.206673 21 H 4.638510 5.160637 5.613873 6.043129 5.076356 22 C 4.841514 5.837775 6.558953 6.415805 5.911184 23 H 5.641008 6.317056 7.066038 6.941664 6.125348 24 H 5.489421 6.740508 7.415864 7.281910 6.939757 25 C 4.341781 5.351804 6.237719 5.685903 5.496459 26 H 4.361884 4.913155 5.881304 5.239566 4.801989 27 H 5.282962 6.341780 7.263458 6.576139 6.464460 28 C 3.230757 4.686741 5.517852 4.849002 5.248496 29 H 3.942246 5.572724 6.380461 5.595026 6.234935 30 H 2.809374 3.984555 4.911445 3.978784 4.546428 11 12 13 14 15 11 H 0.000000 12 H 1.770252 0.000000 13 C 2.180347 2.173872 0.000000 14 H 2.497719 2.524401 1.104979 0.000000 15 H 2.521275 3.088749 1.107418 1.770261 0.000000 16 C 3.491359 2.780242 1.535588 2.176306 2.173831 17 H 4.322815 3.832170 2.173047 2.582380 2.415426 18 H 3.886047 2.744076 2.179666 2.424827 3.076480 19 C 6.346273 5.406760 4.491737 5.088626 4.789021 20 H 7.227637 6.408794 5.362269 5.992842 5.493436 21 H 6.052012 5.248118 4.006512 4.440762 4.257124 22 C 6.996234 5.719987 5.289393 5.748802 5.842845 23 H 7.164933 5.865527 5.361035 5.611839 5.978970 24 H 8.032212 6.768846 6.330372 6.821880 6.814246 25 C 6.584689 5.089695 5.274278 5.781715 6.003865 26 H 5.851890 4.262068 4.627293 5.008833 5.490627 27 H 7.533637 5.951395 6.298751 6.735989 7.071679 28 C 6.319426 4.949386 5.339948 6.079882 5.959839 29 H 7.279991 5.892475 6.418801 7.164069 7.026868 30 H 5.566577 4.148242 4.914622 5.657041 5.613302 16 17 18 19 20 16 C 0.000000 17 H 1.109634 0.000000 18 H 1.110334 1.772368 0.000000 19 C 2.999292 2.684303 3.139414 0.000000 20 H 3.940842 3.473635 4.203521 1.102967 0.000000 21 H 2.581348 1.933817 2.755116 1.101979 1.766508 22 C 3.764394 3.693533 3.425871 1.578275 2.213409 23 H 3.883158 3.699282 3.342008 2.194508 2.857940 24 H 4.799281 4.646721 4.525348 2.181419 2.291310 25 C 3.898728 4.256717 3.390193 2.682360 3.458223 26 H 3.383069 3.897086 2.650482 3.081983 4.053912 27 H 4.947206 5.282639 4.332189 3.577826 4.205138 28 C 4.136282 4.674802 3.944023 3.161167 3.781356 29 H 5.236279 5.753263 5.019777 4.002621 4.438238 30 H 3.951621 4.715778 3.738685 3.817040 4.577646 21 22 23 24 25 21 H 0.000000 22 C 2.227843 0.000000 23 H 2.334463 1.102717 0.000000 24 H 2.954778 1.104649 1.773441 0.000000 25 C 3.370816 1.562827 2.173025 2.176893 0.000000 26 H 3.467341 2.175996 2.371033 3.051120 1.104992 27 H 4.270241 2.175224 2.571951 2.373319 1.101965 28 C 4.038201 2.682968 3.577485 3.088532 1.581261 29 H 4.965675 3.345843 4.255465 3.434941 2.231647 30 H 4.525669 3.473532 4.215925 4.067042 2.213324 26 27 28 29 30 26 H 0.000000 27 H 1.776456 0.000000 28 C 2.179291 2.198343 0.000000 29 H 2.975947 2.348889 1.100455 0.000000 30 H 2.288554 2.837731 1.102607 1.772464 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720944 1.091284 -0.809699 2 6 0 1.250844 1.106953 -0.603844 3 6 0 0.506554 -0.010490 -0.469377 4 6 0 -0.889415 -0.001634 -0.898789 5 1 0 -2.558744 1.225773 -1.485079 6 1 0 0.830951 2.015332 -1.034858 7 6 0 2.689936 1.204781 -0.202309 8 1 0 3.316999 1.198978 -1.119468 9 1 0 2.880062 2.180679 0.287434 10 6 0 3.118957 0.062184 0.730466 11 1 0 4.219072 0.040471 0.827489 12 1 0 2.719909 0.241220 1.747274 13 6 0 2.602186 -1.280503 0.199300 14 1 0 2.943765 -2.107030 0.848266 15 1 0 3.032867 -1.473796 -0.802461 16 6 0 1.069176 -1.283744 0.110413 17 1 0 0.736424 -2.154764 -0.491157 18 1 0 0.632502 -1.426353 1.121265 19 6 0 -1.748771 -1.233202 -0.915436 20 1 0 -2.362296 -1.330180 -1.826874 21 1 0 -1.167604 -2.165484 -0.829112 22 6 0 -2.678958 -1.021957 0.341974 23 1 0 -2.664788 -1.943007 0.948150 24 1 0 -3.712438 -0.896030 -0.027227 25 6 0 -2.348287 0.180462 1.283925 26 1 0 -1.521603 -0.123877 1.950992 27 1 0 -3.227560 0.370660 1.920344 28 6 0 -1.916125 1.537601 0.597053 29 1 0 -2.698556 2.304918 0.697200 30 1 0 -1.009874 1.932086 1.085758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7786118 0.6225244 0.5553906 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -3.252113671486 2.062227824463 -1.530108505530 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -3.252113671486 2.062227824463 -1.530108505530 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.252113671486 2.062227824463 -1.530108505530 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 2.363752877871 2.091837804020 -1.141099956999 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 2.363752877871 2.091837804020 -1.141099956999 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 2.363752877871 2.091837804020 -1.141099956999 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 3 bf 19 - 19 0.957248463993 -0.019823193375 -0.886994196222 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C3 Shell 8 SP 2 bf 20 - 23 0.957248463993 -0.019823193375 -0.886994196222 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 0.957248463993 -0.019823193375 -0.886994196222 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 3 bf 28 - 28 -1.680750235131 -0.003088405846 -1.698464715584 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 11 SP 2 bf 29 - 32 -1.680750235131 -0.003088405846 -1.698464715584 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 -1.680750235131 -0.003088405846 -1.698464715584 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 13 S 2 bf 37 - 37 -4.835324909935 2.316375016121 -2.806391746722 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 14 S 1 bf 38 - 38 -4.835324909935 2.316375016121 -2.806391746722 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 15 S 2 bf 39 - 39 1.570269910113 3.808425873542 -1.955598782634 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 16 S 1 bf 40 - 40 1.570269910113 3.808425873542 -1.955598782634 0.1831915800D+00 0.1000000000D+01 Atom C7 Shell 17 S 3 bf 41 - 41 5.083241607627 2.276705816655 -0.382308466952 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C7 Shell 18 SP 2 bf 42 - 45 5.083241607627 2.276705816655 -0.382308466952 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C7 Shell 19 SP 1 bf 46 - 49 5.083241607627 2.276705816655 -0.382308466952 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H8 Shell 20 S 2 bf 50 - 50 6.268218998387 2.265740205456 -2.115488085968 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 21 S 1 bf 51 - 51 6.268218998387 2.265740205456 -2.115488085968 0.1831915800D+00 0.1000000000D+01 Atom H9 Shell 22 S 2 bf 52 - 52 5.442528170374 4.120885924379 0.543172360508 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 23 S 1 bf 53 - 53 5.442528170374 4.120885924379 0.543172360508 0.1831915800D+00 0.1000000000D+01 Atom C10 Shell 24 S 3 bf 54 - 54 5.893974226559 0.117510235136 1.380379882427 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C10 Shell 25 SP 2 bf 55 - 58 5.893974226559 0.117510235136 1.380379882427 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C10 Shell 26 SP 1 bf 59 - 62 5.893974226559 0.117510235136 1.380379882427 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H11 Shell 27 S 2 bf 63 - 63 7.972890320017 0.076479185124 1.563728474742 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 28 S 1 bf 64 - 64 7.972890320017 0.076479185124 1.563728474742 0.1831915800D+00 0.1000000000D+01 Atom H12 Shell 29 S 2 bf 65 - 65 5.139883330209 0.455839438228 3.301868951270 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 30 S 1 bf 66 - 66 5.139883330209 0.455839438228 3.301868951270 0.1831915800D+00 0.1000000000D+01 Atom C13 Shell 31 S 3 bf 67 - 67 4.917418123462 -2.419799879150 0.376622901218 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C13 Shell 32 SP 2 bf 68 - 71 4.917418123462 -2.419799879150 0.376622901218 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C13 Shell 33 SP 1 bf 72 - 75 4.917418123462 -2.419799879150 0.376622901218 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H14 Shell 34 S 2 bf 76 - 76 5.562908827195 -3.981709156128 1.602990760116 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H14 Shell 35 S 1 bf 77 - 77 5.562908827195 -3.981709156128 1.602990760116 0.1831915800D+00 0.1000000000D+01 Atom H15 Shell 36 S 2 bf 78 - 78 5.731288957278 -2.785071374187 -1.516432315944 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 37 S 1 bf 79 - 79 5.731288957278 -2.785071374187 -1.516432315944 0.1831915800D+00 0.1000000000D+01 Atom C16 Shell 38 S 3 bf 80 - 80 2.020450111594 -2.425924658121 0.208650470187 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C16 Shell 39 SP 2 bf 81 - 84 2.020450111594 -2.425924658121 0.208650470187 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C16 Shell 40 SP 1 bf 85 - 88 2.020450111594 -2.425924658121 0.208650470187 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H17 Shell 41 S 2 bf 89 - 89 1.391638756945 -4.071914452789 -0.928152564102 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H17 Shell 42 S 1 bf 90 - 90 1.391638756945 -4.071914452789 -0.928152564102 0.1831915800D+00 0.1000000000D+01 Atom H18 Shell 43 S 2 bf 91 - 91 1.195255107638 -2.695416320774 2.118883015871 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H18 Shell 44 S 1 bf 92 - 92 1.195255107638 -2.695416320774 2.118883015871 0.1831915800D+00 0.1000000000D+01 Atom C19 Shell 45 S 3 bf 93 - 93 -3.304699045888 -2.330413320014 -1.729924178754 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C19 Shell 46 SP 2 bf 94 - 97 -3.304699045888 -2.330413320014 -1.729924178754 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C19 Shell 47 SP 1 bf 98 - 101 -3.304699045888 -2.330413320014 -1.729924178754 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H20 Shell 48 S 2 bf 102 - 102 -4.464092381461 -2.513674980459 -3.452291930246 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H20 Shell 49 S 1 bf 103 - 103 -4.464092381461 -2.513674980459 -3.452291930246 0.1831915800D+00 0.1000000000D+01 Atom H21 Shell 50 S 2 bf 104 - 104 -2.206452114473 -4.092171239304 -1.566795227645 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H21 Shell 51 S 1 bf 105 - 105 -2.206452114473 -4.092171239304 -1.566795227645 0.1831915800D+00 0.1000000000D+01 Atom C22 Shell 52 S 3 bf 106 - 106 -5.062496583343 -1.931219244331 0.646237185773 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C22 Shell 53 SP 2 bf 107 - 110 -5.062496583343 -1.931219244331 0.646237185773 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C22 Shell 54 SP 1 bf 111 - 114 -5.062496583343 -1.931219244331 0.646237185773 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H23 Shell 55 S 2 bf 115 - 115 -5.035719467710 -3.671751933397 1.791744221506 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H23 Shell 56 S 1 bf 116 - 116 -5.035719467710 -3.671751933397 1.791744221506 0.1831915800D+00 0.1000000000D+01 Atom H24 Shell 57 S 2 bf 117 - 117 -7.015491586601 -1.693252057264 -0.051451011857 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H24 Shell 58 S 1 bf 118 - 118 -7.015491586601 -1.693252057264 -0.051451011857 0.1831915800D+00 0.1000000000D+01 Atom C25 Shell 59 S 3 bf 119 - 119 -4.437618728118 0.341023174327 2.426267553568 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C25 Shell 60 SP 2 bf 120 - 123 -4.437618728118 0.341023174327 2.426267553568 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C25 Shell 61 SP 1 bf 124 - 127 -4.437618728118 0.341023174327 2.426267553568 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H26 Shell 62 S 2 bf 128 - 128 -2.875412578214 -0.234093868802 3.686841001161 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H26 Shell 63 S 1 bf 129 - 129 -2.875412578214 -0.234093868802 3.686841001161 0.1831915800D+00 0.1000000000D+01 Atom H27 Shell 64 S 2 bf 130 - 130 -6.099204791784 0.700446135083 3.628925000090 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H27 Shell 65 S 1 bf 131 - 131 -6.099204791784 0.700446135083 3.628925000090 0.1831915800D+00 0.1000000000D+01 Atom C28 Shell 66 S 3 bf 132 - 132 -3.620951790905 2.905645089494 1.128266351554 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C28 Shell 67 SP 2 bf 133 - 136 -3.620951790905 2.905645089494 1.128266351554 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C28 Shell 68 SP 1 bf 137 - 140 -3.620951790905 2.905645089494 1.128266351554 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H29 Shell 69 S 2 bf 141 - 141 -5.099531258200 4.355663568990 1.317516427287 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H29 Shell 70 S 1 bf 142 - 142 -5.099531258200 4.355663568990 1.317516427287 0.1831915800D+00 0.1000000000D+01 Atom H30 Shell 71 S 2 bf 143 - 143 -1.908385427193 3.651112576628 2.051785504451 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H30 Shell 72 S 1 bf 144 - 144 -1.908385427193 3.651112576628 2.051785504451 0.1831915800D+00 0.1000000000D+01 There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 718.9617792046 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 5.10D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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=56109022. 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(RHF) = -462.182847221 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0021 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17331 -11.17266 -11.17008 -11.16862 -11.16850 Alpha occ. eigenvalues -- -11.16748 -11.16731 -11.16559 -11.16432 -11.16400 Alpha occ. eigenvalues -- -11.16324 -11.15500 -1.14932 -1.11037 -1.02651 Alpha occ. eigenvalues -- -1.00856 -0.99538 -0.96972 -0.85778 -0.83382 Alpha occ. eigenvalues -- -0.82090 -0.79191 -0.72736 -0.68443 -0.65304 Alpha occ. eigenvalues -- -0.62928 -0.61117 -0.60904 -0.59604 -0.58224 Alpha occ. eigenvalues -- -0.56648 -0.55734 -0.53175 -0.52622 -0.51729 Alpha occ. eigenvalues -- -0.49915 -0.49329 -0.46527 -0.45830 -0.45513 Alpha occ. eigenvalues -- -0.44357 -0.43627 -0.42677 -0.35950 -0.24321 Alpha virt. eigenvalues -- 0.09338 0.22393 0.24556 0.26651 0.27426 Alpha virt. eigenvalues -- 0.28894 0.30749 0.31324 0.32123 0.33496 Alpha virt. eigenvalues -- 0.34186 0.34521 0.34930 0.35502 0.35928 Alpha virt. eigenvalues -- 0.36353 0.37884 0.38896 0.40324 0.41199 Alpha virt. eigenvalues -- 0.42294 0.42891 0.44265 0.45708 0.46068 Alpha virt. eigenvalues -- 0.47279 0.49236 0.51167 0.56239 0.58993 Alpha virt. eigenvalues -- 0.60272 0.65013 0.71699 0.88280 0.89923 Alpha virt. eigenvalues -- 0.91087 0.94793 0.98439 0.99827 1.00387 Alpha virt. eigenvalues -- 1.01843 1.02167 1.02683 1.04546 1.05370 Alpha virt. eigenvalues -- 1.06110 1.06679 1.07127 1.08787 1.09353 Alpha virt. eigenvalues -- 1.10312 1.11620 1.13308 1.15009 1.16269 Alpha virt. eigenvalues -- 1.19497 1.20752 1.23245 1.24202 1.26218 Alpha virt. eigenvalues -- 1.28732 1.29195 1.29966 1.31344 1.32566 Alpha virt. eigenvalues -- 1.33238 1.33730 1.33962 1.35458 1.36859 Alpha virt. eigenvalues -- 1.37978 1.38320 1.40154 1.41196 1.41796 Alpha virt. eigenvalues -- 1.42680 1.43233 1.44402 1.45300 1.48644 Alpha virt. eigenvalues -- 1.53131 1.55094 1.60648 1.66566 1.70499 Alpha virt. eigenvalues -- 1.74651 1.79852 1.83415 1.96434 2.02812 Alpha virt. eigenvalues -- 2.10133 2.13985 2.29065 2.38043 2.41237 Alpha virt. eigenvalues -- 2.58691 2.60349 2.65334 2.85159 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17331 -11.17266 -11.17008 -11.16862 -11.16850 1 1 C 1S -0.01410 -0.00795 0.01331 -0.01759 -0.01155 2 2S -0.00434 -0.00172 0.00099 -0.00411 -0.00390 3 2PX 0.00029 -0.00031 -0.00094 0.00051 -0.00012 4 2PY 0.00091 0.00036 0.00024 0.00063 0.00032 5 2PZ 0.00023 -0.00040 0.00023 -0.00032 0.00020 6 3S 0.01176 0.00295 0.01316 0.00850 0.02694 7 3PX 0.00176 -0.00106 0.01040 0.00056 -0.00273 8 3PY -0.00465 -0.00254 -0.01037 -0.00488 0.00224 9 3PZ -0.00097 -0.00108 -0.00286 -0.00003 0.01487 10 2 C 1S -0.00628 -0.00694 -0.02071 -0.00330 0.00473 11 2S -0.00085 -0.00470 -0.00338 -0.00037 0.00060 12 2PX 0.00045 0.00083 0.00055 0.00023 -0.00015 13 2PY 0.00012 0.00184 0.00038 0.00001 0.00011 14 2PZ 0.00013 -0.00025 0.00021 -0.00003 0.00011 15 3S -0.00280 0.02841 0.00997 -0.00153 0.00130 16 3PX -0.00226 -0.00880 -0.00175 -0.00093 0.00101 17 3PY -0.00050 -0.01506 -0.00661 0.00082 -0.00155 18 3PZ -0.00098 0.00199 0.00018 -0.00019 -0.00037 19 3 C 1S -0.08738 0.98109 0.06002 -0.00991 0.02145 20 2S -0.00872 0.10024 0.00373 -0.00082 0.00149 21 2PX 0.00070 -0.00004 0.00117 -0.00031 0.00064 22 2PY 0.00018 0.00014 0.00052 -0.00009 -0.00008 23 2PZ -0.00001 0.00006 0.00013 0.00017 -0.00021 24 3S 0.00158 -0.09544 0.01346 0.00161 0.00126 25 3PX -0.00068 0.00100 -0.02188 0.00093 -0.00378 26 3PY 0.00519 -0.00288 -0.00559 0.00125 -0.00148 27 3PZ -0.00058 0.00142 -0.00118 -0.00017 0.00110 28 4 C 1S -0.01896 -0.06561 0.95736 0.04836 0.17241 29 2S -0.00346 -0.00920 0.10139 0.00482 0.01579 30 2PX 0.00000 -0.00104 -0.00124 0.00053 -0.00002 31 2PY 0.00035 0.00048 -0.00004 0.00080 -0.00087 32 2PZ -0.00011 -0.00031 0.00253 0.00012 0.00004 33 3S 0.01920 0.02739 -0.09553 -0.00976 -0.01398 34 3PX -0.00739 0.01589 0.00224 0.00273 0.00177 35 3PY -0.01984 -0.00429 0.00081 -0.00357 0.00447 36 3PZ 0.00093 0.00504 -0.01327 -0.00145 -0.00269 37 5 H 1S -0.00089 -0.00040 -0.00005 -0.00034 -0.00150 38 2S -0.00082 -0.00016 0.00225 -0.00121 0.00120 39 6 H 1S -0.00019 -0.00078 0.00001 -0.00017 0.00027 40 2S 0.00047 0.00135 0.00086 -0.00006 0.00013 41 7 C 1S -0.00244 -0.00827 -0.01069 -0.00183 -0.00229 42 2S -0.00056 -0.00080 -0.00154 -0.00031 -0.00026 43 2PX -0.00005 0.00068 0.00029 -0.00006 0.00009 44 2PY -0.00003 0.00010 -0.00001 0.00002 -0.00002 45 2PZ -0.00004 0.00019 0.00002 0.00000 -0.00001 46 3S 0.00251 -0.00158 0.00132 0.00118 -0.00044 47 3PX -0.00145 -0.00079 -0.00072 -0.00040 0.00007 48 3PY 0.00034 0.00316 0.00088 -0.00034 0.00047 49 3PZ -0.00026 -0.00141 0.00006 -0.00020 0.00033 50 8 H 1S -0.00005 0.00014 0.00008 -0.00008 0.00009 51 2S -0.00004 -0.00017 -0.00024 -0.00005 0.00000 52 9 H 1S -0.00017 -0.00012 -0.00021 -0.00001 -0.00005 53 2S -0.00015 -0.00002 -0.00019 0.00006 -0.00017 54 10 C 1S -0.00090 -0.00411 -0.00351 0.00020 -0.00143 55 2S -0.00017 -0.00082 -0.00049 0.00004 -0.00019 56 2PX -0.00001 -0.00001 0.00017 -0.00001 0.00005 57 2PY -0.00001 0.00002 0.00011 -0.00003 0.00004 58 2PZ 0.00008 0.00009 0.00010 0.00000 0.00004 59 3S 0.00028 0.00356 -0.00020 -0.00007 -0.00006 60 3PX 0.00028 0.00031 -0.00018 0.00007 -0.00009 61 3PY -0.00008 0.00055 0.00011 -0.00009 0.00012 62 3PZ -0.00050 -0.00162 0.00009 0.00013 -0.00018 63 11 H 1S -0.00008 -0.00028 -0.00001 -0.00001 0.00001 64 2S 0.00002 -0.00039 0.00027 -0.00001 0.00007 65 12 H 1S 0.00005 0.00000 0.00004 0.00000 0.00004 66 2S 0.00023 0.00025 -0.00023 -0.00004 -0.00004 67 13 C 1S -0.00316 -0.00777 -0.01201 0.00154 -0.00295 68 2S -0.00054 -0.00097 -0.00191 0.00021 -0.00041 69 2PX 0.00019 0.00063 0.00029 -0.00001 0.00005 70 2PY 0.00009 -0.00027 -0.00031 0.00006 -0.00010 71 2PZ -0.00003 0.00032 0.00022 0.00001 -0.00002 72 3S 0.00089 -0.00183 0.00117 -0.00016 0.00005 73 3PX -0.00100 -0.00036 -0.00059 0.00004 -0.00001 74 3PY -0.00040 -0.00097 0.00173 -0.00024 0.00054 75 3PZ 0.00056 -0.00027 -0.00124 -0.00005 0.00023 76 14 H 1S -0.00014 -0.00004 0.00018 -0.00001 0.00002 77 2S -0.00009 0.00091 0.00091 -0.00007 0.00013 78 15 H 1S 0.00001 -0.00003 -0.00022 -0.00001 0.00002 79 2S 0.00035 -0.00004 -0.00050 -0.00002 0.00008 80 16 C 1S -0.01816 -0.02234 -0.03953 0.01681 -0.01061 81 2S -0.00288 -0.00415 -0.00465 0.00193 -0.00112 82 2PX 0.00049 -0.00022 0.00059 -0.00017 0.00006 83 2PY 0.00030 -0.00031 -0.00033 -0.00003 -0.00003 84 2PZ 0.00015 0.00026 0.00024 -0.00004 0.00020 85 3S 0.00607 0.01815 0.00239 -0.00147 0.00025 86 3PX -0.00279 -0.00302 0.00133 0.00051 0.00057 87 3PY -0.00018 0.01056 0.00069 0.00022 -0.00039 88 3PZ -0.00203 -0.00544 -0.00030 0.00002 -0.00088 89 17 H 1S -0.00016 -0.00111 0.00007 0.00016 -0.00011 90 2S -0.00408 0.00112 -0.00088 0.00021 -0.00033 91 18 H 1S -0.00025 -0.00132 -0.00011 -0.00001 0.00015 92 2S -0.00048 0.00282 -0.00007 0.00058 0.00024 93 19 C 1S 0.98359 0.08588 0.02145 0.02229 0.00280 94 2S 0.10546 0.00915 0.00072 -0.00020 -0.00068 95 2PX -0.00009 -0.00027 0.00006 -0.00076 -0.00037 96 2PY 0.00051 -0.00020 0.00067 0.00018 0.00019 97 2PZ 0.00052 0.00013 -0.00017 0.00036 0.00053 98 3S -0.09914 -0.00912 0.01632 0.01859 0.01216 99 3PX -0.00186 -0.00335 0.00978 -0.00470 0.00058 100 3PY -0.00926 0.00015 0.00814 0.00288 0.00314 101 3PZ -0.00770 -0.00181 0.00223 0.01042 0.00322 102 20 H 1S 0.00118 -0.00015 -0.00054 -0.00092 -0.00066 103 2S 0.01324 0.00048 0.00258 0.00136 0.00079 104 21 H 1S 0.00109 0.00061 -0.00124 -0.00133 -0.00072 105 2S 0.01491 0.00156 -0.00053 0.00032 -0.00009 106 22 C 1S -0.02179 0.00823 -0.11485 0.93097 0.28623 107 2S -0.00511 0.00091 -0.01335 0.09853 0.03092 108 2PX 0.00043 0.00013 -0.00082 0.00008 -0.00013 109 2PY 0.00013 0.00024 -0.00041 0.00051 -0.00040 110 2PZ -0.00092 -0.00018 0.00036 -0.00018 -0.00054 111 3S 0.02679 0.00151 0.00771 -0.08606 -0.03290 112 3PX 0.00957 0.00117 0.00013 -0.00394 -0.00251 113 3PY -0.00160 -0.00064 0.00001 -0.00535 -0.00565 114 3PZ -0.00929 0.00041 -0.00270 0.00030 0.00051 115 23 H 1S -0.00159 -0.00025 0.00027 0.00105 0.00021 116 2S -0.00095 -0.00035 -0.00137 0.01248 0.00391 117 24 H 1S -0.00135 0.00008 -0.00008 0.00120 0.00098 118 2S 0.00069 0.00024 -0.00197 0.01373 0.00401 119 25 C 1S -0.00113 0.00688 -0.10837 -0.07907 -0.17569 120 2S 0.00044 0.00125 -0.01322 -0.01023 -0.02251 121 2PX 0.00018 -0.00002 -0.00181 -0.00052 0.00000 122 2PY 0.00062 -0.00012 0.00019 -0.00048 0.00053 123 2PZ 0.00018 0.00007 0.00158 0.00001 -0.00014 124 3S -0.00280 -0.00278 0.00622 0.02179 0.04614 125 3PX -0.00167 -0.00136 0.00700 -0.00111 0.00360 126 3PY 0.00085 0.00068 -0.00365 -0.01218 0.00746 127 3PZ 0.00234 0.00023 -0.00272 -0.00787 -0.01121 128 26 H 1S 0.00037 0.00002 -0.00070 -0.00126 -0.00214 129 2S -0.00007 0.00131 -0.00412 -0.00081 -0.00197 130 27 H 1S -0.00029 -0.00009 0.00073 -0.00057 -0.00183 131 2S 0.00005 0.00002 0.00318 0.00014 -0.00154 132 28 C 1S 0.00846 -0.01271 -0.16790 -0.31558 0.91294 133 2S 0.00129 -0.00161 -0.02001 -0.03257 0.09728 134 2PX -0.00016 -0.00070 -0.00063 0.00028 -0.00016 135 2PY -0.00032 0.00050 0.00142 0.00091 -0.00015 136 2PZ 0.00021 0.00019 0.00042 0.00010 -0.00018 137 3S -0.00110 0.00100 0.01715 0.02026 -0.09353 138 3PX 0.00053 0.00250 0.00218 -0.00064 0.00259 139 3PY 0.00142 -0.00170 -0.00372 0.00123 0.01205 140 3PZ 0.00051 -0.00073 -0.00348 0.00225 0.00475 141 29 H 1S -0.00002 0.00022 -0.00017 0.00008 0.00128 142 2S 0.00009 0.00152 0.00059 -0.00491 0.01280 143 30 H 1S 0.00003 -0.00078 -0.00035 0.00010 0.00093 144 2S -0.00045 0.00058 -0.00342 -0.00449 0.01239 6 7 8 9 10 O O O O O Eigenvalues -- -11.16748 -11.16731 -11.16559 -11.16432 -11.16400 1 1 C 1S -0.00183 -0.01759 -0.00388 -0.00056 -0.00063 2 2S -0.00048 -0.00414 -0.00075 -0.00007 -0.00011 3 2PX -0.00030 -0.00020 -0.00036 -0.00018 -0.00010 4 2PY 0.00007 0.00053 -0.00006 0.00006 0.00004 5 2PZ 0.00010 -0.00066 -0.00007 -0.00007 0.00008 6 3S 0.00077 0.00558 0.00028 0.00133 0.00083 7 3PX -0.00022 0.00087 0.00016 0.00046 -0.00050 8 3PY -0.00110 -0.00077 0.00031 -0.00189 -0.00113 9 3PZ 0.00062 0.00111 0.00105 -0.00087 -0.00154 10 2 C 1S -0.02591 -0.00553 -0.10770 0.95995 0.16517 11 2S -0.00334 -0.00070 -0.01337 0.09622 0.01608 12 2PX 0.00039 0.00028 -0.00039 0.00077 -0.00015 13 2PY 0.00067 0.00026 0.00012 -0.00084 0.00024 14 2PZ -0.00017 0.00014 -0.00027 0.00062 0.00020 15 3S 0.00771 0.00030 0.03622 -0.08012 -0.01018 16 3PX -0.00633 -0.00288 0.01709 -0.00285 -0.00004 17 3PY -0.00108 -0.00045 -0.00453 0.01532 0.00210 18 3PZ -0.00147 -0.00086 0.00714 -0.00621 -0.00082 19 3 C 1S 0.02140 0.00710 0.00589 0.00567 0.01038 20 2S 0.00020 0.00036 0.00094 -0.00328 0.00019 21 2PX -0.00045 0.00011 -0.00016 -0.00170 -0.00123 22 2PY 0.00078 0.00023 -0.00031 -0.00182 0.00027 23 2PZ -0.00036 0.00007 0.00009 0.00007 -0.00009 24 3S 0.01677 0.00364 -0.00661 0.02784 -0.00062 25 3PX 0.01160 0.00229 -0.00506 0.02018 0.00720 26 3PY -0.02206 -0.00372 -0.00189 0.01341 0.00016 27 3PZ 0.01046 0.00071 -0.00119 0.00205 0.00140 28 4 C 1S 0.00863 0.14756 0.00621 0.01700 0.01615 29 2S 0.00101 0.01170 0.00043 0.00100 0.00066 30 2PX -0.00057 0.00046 -0.00032 -0.00055 -0.00030 31 2PY 0.00010 0.00018 -0.00054 -0.00025 0.00005 32 2PZ -0.00007 -0.00074 0.00003 -0.00001 -0.00030 33 3S 0.00022 -0.00023 -0.00229 0.00361 0.00349 34 3PX 0.00649 -0.00245 0.00136 0.00658 0.00600 35 3PY 0.00617 -0.00293 0.00385 -0.00115 0.00044 36 3PZ -0.00050 0.00210 -0.00051 0.00170 0.00249 37 5 H 1S -0.00005 -0.00028 0.00006 -0.00010 -0.00021 38 2S 0.00031 -0.00030 0.00031 0.00011 -0.00047 39 6 H 1S -0.00055 -0.00029 -0.00029 -0.00171 -0.00054 40 2S -0.00135 -0.00006 0.00123 0.00753 0.00148 41 7 C 1S 0.02748 -0.00270 0.97263 0.07746 0.13911 42 2S 0.00361 -0.00038 0.10406 0.00667 0.01316 43 2PX -0.00019 -0.00006 -0.00010 0.00019 -0.00018 44 2PY -0.00019 -0.00006 -0.00061 0.00014 0.00133 45 2PZ -0.00021 -0.00009 0.00002 -0.00038 0.00006 46 3S -0.00331 0.00176 -0.09848 0.00937 -0.01055 47 3PX -0.00050 -0.00095 0.00832 -0.01190 -0.00111 48 3PY 0.00331 0.00068 0.00801 -0.00340 -0.00170 49 3PZ -0.00090 -0.00014 -0.00092 -0.00113 -0.00318 50 8 H 1S 0.00028 0.00001 0.00161 -0.00103 -0.00018 51 2S 0.00031 0.00001 0.01371 0.00471 0.00042 52 9 H 1S -0.00010 -0.00012 0.00127 -0.00060 0.00010 53 2S -0.00049 -0.00035 0.01242 0.00249 0.00484 54 10 C 1S -0.04737 -0.00998 -0.03226 -0.09338 -0.15663 55 2S -0.00653 -0.00133 -0.00526 -0.01009 -0.01890 56 2PX 0.00120 0.00025 -0.00015 0.00106 -0.00002 57 2PY 0.00076 0.00012 0.00081 -0.00036 -0.00053 58 2PZ 0.00019 0.00006 -0.00030 0.00042 -0.00008 59 3S 0.00606 0.00094 0.02089 0.00258 0.03600 60 3PX -0.00348 -0.00053 -0.00364 -0.00141 -0.00631 61 3PY 0.00039 -0.00011 0.01079 0.00305 -0.00957 62 3PZ -0.00082 -0.00012 -0.00716 0.00060 -0.00470 63 11 H 1S -0.00009 -0.00003 -0.00085 0.00025 -0.00116 64 2S 0.00205 0.00042 -0.00044 0.00086 -0.00137 65 12 H 1S -0.00056 -0.00009 -0.00126 -0.00019 -0.00174 66 2S -0.00125 -0.00021 0.00052 -0.00173 -0.00177 67 13 C 1S -0.03421 -0.00714 -0.12837 -0.19457 0.95078 68 2S -0.00599 -0.00121 -0.01510 -0.02107 0.10077 69 2PX -0.00077 -0.00010 -0.00003 0.00001 -0.00035 70 2PY -0.00039 -0.00008 -0.00143 -0.00040 0.00024 71 2PZ -0.00011 -0.00006 0.00045 0.00005 -0.00001 72 3S 0.02365 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0.00070 -0.00065 0.00017 0.00172 93 19 C 1S 0.01836 0.00930 0.00118 0.00661 0.00587 94 2S 0.00064 0.00132 -0.00014 0.00006 0.00012 95 2PX -0.00020 -0.00017 0.00021 -0.00015 -0.00028 96 2PY 0.00040 -0.00012 0.00009 -0.00007 -0.00016 97 2PZ -0.00025 -0.00056 0.00010 -0.00006 -0.00020 98 3S 0.00694 -0.00393 0.00314 0.00197 0.00120 99 3PX 0.00271 -0.00051 0.00046 0.00042 0.00065 100 3PY 0.00165 -0.00434 0.00133 0.00140 0.00219 101 3PZ 0.00168 -0.00010 -0.00029 0.00017 0.00043 102 20 H 1S -0.00025 0.00002 -0.00019 -0.00014 -0.00008 103 2S 0.00108 0.00092 -0.00026 0.00024 0.00061 104 21 H 1S -0.00022 -0.00001 -0.00002 -0.00009 -0.00028 105 2S -0.00272 -0.00167 -0.00003 0.00014 0.00171 106 22 C 1S -0.03903 0.10867 0.00289 -0.00032 -0.00213 107 2S -0.00331 0.00866 0.00025 0.00002 -0.00009 108 2PX 0.00007 0.00008 -0.00004 -0.00004 0.00000 109 2PY -0.00004 0.00020 0.00000 0.00007 0.00008 110 2PZ 0.00008 0.00030 0.00003 0.00003 0.00002 111 3S -0.00225 0.01245 -0.00043 -0.00023 -0.00034 112 3PX -0.00185 0.00333 0.00005 -0.00014 -0.00035 113 3PY -0.00164 0.01028 -0.00017 -0.00027 -0.00054 114 3PZ -0.00129 0.00534 0.00010 0.00021 0.00009 115 23 H 1S 0.00038 -0.00095 -0.00003 -0.00001 0.00000 116 2S -0.00043 0.00250 0.00005 -0.00012 -0.00022 117 24 H 1S 0.00024 -0.00140 0.00004 0.00005 0.00002 118 2S -0.00116 0.00234 0.00006 -0.00005 -0.00012 119 25 C 1S -0.18923 0.94409 0.00630 -0.00054 -0.00068 120 2S -0.02023 0.09899 0.00052 -0.00010 -0.00009 121 2PX -0.00004 0.00015 -0.00001 0.00002 0.00004 122 2PY -0.00002 0.00001 0.00001 0.00001 -0.00003 123 2PZ -0.00017 -0.00024 0.00005 -0.00006 -0.00007 124 3S 0.01850 -0.08093 0.00004 0.00049 0.00054 125 3PX 0.00091 -0.00058 0.00012 0.00010 -0.00025 126 3PY -0.00014 0.00070 0.00008 0.00008 0.00007 127 3PZ 0.00018 0.00407 -0.00053 0.00035 0.00006 128 26 H 1S 0.00019 0.00071 -0.00007 0.00003 0.00000 129 2S -0.00531 0.01415 0.00030 -0.00040 -0.00001 130 27 H 1S -0.00026 0.00062 0.00001 -0.00005 -0.00006 131 2S -0.00295 0.01354 0.00021 -0.00009 -0.00017 132 28 C 1S -0.01483 0.12003 0.00108 -0.00875 -0.00020 133 2S -0.00105 0.00994 0.00018 -0.00057 -0.00003 134 2PX -0.00006 -0.00012 -0.00003 0.00001 -0.00005 135 2PY 0.00013 -0.00052 -0.00004 0.00014 0.00001 136 2PZ -0.00004 0.00059 0.00000 0.00021 0.00002 137 3S -0.00321 0.00859 -0.00085 -0.00070 0.00051 138 3PX 0.00088 -0.00353 -0.00003 -0.00066 0.00026 139 3PY 0.00226 -0.00895 0.00062 -0.00061 -0.00009 140 3PZ -0.00070 0.00372 0.00063 -0.00154 -0.00078 141 29 H 1S 0.00025 -0.00116 0.00000 0.00008 0.00000 142 2S -0.00016 0.00190 -0.00015 0.00013 0.00011 143 30 H 1S 0.00025 -0.00094 0.00021 -0.00060 -0.00022 144 2S -0.00043 0.00226 -0.00057 0.00269 0.00055 11 12 13 14 15 O O O O O Eigenvalues -- -11.16324 -11.15500 -1.14932 -1.11037 -1.02651 1 1 C 1S -0.00196 0.98701 -0.08523 0.06036 -0.00036 2 2S -0.00042 0.10211 0.09203 -0.06358 0.00182 3 2PX -0.00001 -0.00051 0.02301 -0.00163 -0.03358 4 2PY 0.00002 -0.00195 -0.04621 0.02541 0.03049 5 2PZ 0.00002 0.00145 0.02582 -0.02347 0.03224 6 3S 0.00259 -0.08759 0.15296 -0.12454 0.00548 7 3PX 0.00003 -0.00354 -0.00194 0.00126 0.00330 8 3PY -0.00157 0.01297 -0.00715 0.01718 -0.00776 9 3PZ -0.00064 -0.01154 0.01403 -0.00896 0.00176 10 2 C 1S 0.11418 0.00048 -0.06277 -0.07384 0.04192 11 2S 0.01068 0.00014 0.07101 0.08211 -0.04509 12 2PX -0.00077 0.00058 -0.01515 0.01826 0.06424 13 2PY 0.00026 0.00020 -0.03695 -0.03401 0.04253 14 2PZ -0.00053 -0.00017 0.00882 0.01631 0.00746 15 3S -0.01084 0.00014 0.10500 0.14045 -0.09461 16 3PX 0.00177 -0.00273 0.01416 0.00148 -0.01084 17 3PY 0.00302 -0.00417 0.00578 -0.01625 0.00132 18 3PZ -0.00025 0.00190 0.00637 0.00330 -0.00496 19 3 C 1S 0.00781 0.00607 -0.09513 -0.06011 0.10251 20 2S 0.00006 0.00008 0.10358 0.06547 -0.10896 21 2PX -0.00085 0.00084 -0.01091 0.05799 0.02233 22 2PY -0.00022 -0.00043 0.01195 0.00804 -0.01730 23 2PZ -0.00050 0.00037 -0.00200 0.01043 0.01351 24 3S 0.00209 -0.00327 0.19875 0.11863 -0.23527 25 3PX 0.00647 -0.00431 -0.00694 -0.01803 0.00605 26 3PY 0.00274 -0.00229 0.01749 0.00693 -0.01088 27 3PZ 0.00168 -0.00228 -0.01309 -0.00436 0.01197 28 4 C 1S 0.00977 -0.00801 -0.11216 0.04229 0.07618 29 2S 0.00041 -0.00216 0.11953 -0.04358 -0.07254 30 2PX -0.00039 0.00050 -0.01493 0.05664 -0.04575 31 2PY 0.00010 -0.00108 0.01327 -0.00895 0.00395 32 2PZ -0.00004 0.00031 0.02719 -0.00628 -0.00883 33 3S 0.00217 0.02201 0.21471 -0.09544 -0.19545 34 3PX 0.00525 -0.00962 -0.03415 -0.00880 0.00662 35 3PY -0.00127 0.01583 -0.00186 -0.00365 -0.00476 36 3PZ 0.00101 0.00238 0.01754 -0.01118 -0.01857 37 5 H 1S -0.00019 -0.00044 0.03322 -0.02648 0.00445 38 2S -0.00024 0.01101 -0.00312 -0.00156 0.00580 39 6 H 1S -0.00041 -0.00060 0.02582 0.02620 -0.02140 40 2S 0.00228 0.00384 -0.00301 0.00008 -0.00637 41 7 C 1S 0.06273 0.00398 -0.03921 -0.08289 -0.05983 42 2S 0.00388 0.00000 0.03977 0.08058 0.05717 43 2PX 0.00011 0.00007 -0.01650 -0.01933 0.02411 44 2PY -0.00025 0.00009 -0.01329 -0.02801 -0.02395 45 2PZ 0.00018 0.00013 0.00138 0.00795 0.02247 46 3S 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0.01386 0.00001 -0.00177 -0.00289 -0.00047 67 13 C 1S 0.12809 0.00013 -0.03813 -0.08195 -0.06403 68 2S 0.01135 0.00006 0.03941 0.08087 0.05961 69 2PX 0.00011 0.00008 -0.01433 -0.01558 0.02495 70 2PY 0.00053 0.00002 0.01382 0.02951 0.02900 71 2PZ 0.00010 -0.00007 -0.00032 0.00310 0.01295 72 3S 0.00965 -0.00040 0.07868 0.18660 0.17337 73 3PX 0.00480 0.00031 0.00245 -0.00482 -0.00820 74 3PY 0.01016 -0.00014 -0.00049 0.00335 0.00172 75 3PZ 0.00323 0.00054 0.00041 0.00267 0.00180 76 14 H 1S -0.00095 -0.00007 0.01389 0.03201 0.03097 77 2S 0.00205 -0.00003 -0.00538 -0.00569 0.00141 78 15 H 1S -0.00125 0.00010 0.01655 0.03655 0.03095 79 2S 0.00234 0.00013 -0.00294 -0.00241 0.00074 80 16 C 1S 0.05257 0.00522 -0.05719 -0.07289 0.02743 81 2S 0.00377 -0.00021 0.05608 0.06984 -0.02279 82 2PX -0.00077 0.00001 -0.00258 0.02433 0.04568 83 2PY -0.00075 -0.00002 0.02561 0.02417 -0.02524 84 2PZ -0.00057 0.00016 -0.01059 -0.00409 0.01993 85 3S -0.00045 0.00262 0.13820 0.18316 -0.09396 86 3PX 0.00198 0.00009 -0.00123 0.00140 0.00078 87 3PY 0.00088 0.00124 0.00812 0.01037 -0.00464 88 3PZ 0.00253 -0.00070 0.00194 -0.00570 -0.00245 89 17 H 1S -0.00027 -0.00016 0.02384 0.02712 -0.01606 90 2S 0.00328 -0.00021 -0.00007 -0.01003 -0.00425 91 18 H 1S -0.00035 -0.00006 0.02343 0.02999 -0.01266 92 2S -0.00102 -0.00004 -0.00594 -0.00631 0.00957 93 19 C 1S 0.00391 0.01435 -0.07244 0.05113 0.01829 94 2S 0.00004 -0.00116 0.07293 -0.04823 -0.01704 95 2PX -0.00011 0.00051 0.01231 0.00497 -0.03213 96 2PY 0.00002 -0.00123 0.03575 -0.02253 -0.01312 97 2PZ -0.00011 -0.00008 0.01584 -0.01323 0.01568 98 3S 0.00143 0.00373 0.15162 -0.13062 -0.04648 99 3PX -0.00015 0.00040 -0.00380 0.00143 -0.00280 100 3PY 0.00060 0.00495 0.00033 -0.01030 0.00247 101 3PZ 0.00039 -0.00161 0.00357 -0.00653 0.00444 102 20 H 1S -0.00012 -0.00060 0.02845 -0.02175 -0.00699 103 2S 0.00025 -0.00140 -0.00699 0.00072 0.00248 104 21 H 1S 0.00007 -0.00008 0.02883 -0.01738 -0.01226 105 2S -0.00048 0.00291 -0.00300 0.00695 -0.00384 106 22 C 1S -0.00125 0.02245 -0.05433 0.05408 -0.05790 107 2S -0.00002 -0.00016 0.05684 -0.05522 0.05391 108 2PX -0.00005 -0.00029 0.01938 -0.01337 -0.00446 109 2PY 0.00005 -0.00156 0.01598 -0.01576 0.02322 110 2PZ -0.00001 0.00118 -0.01077 0.00478 0.02586 111 3S -0.00051 0.00178 0.11498 -0.11928 0.15108 112 3PX -0.00004 -0.00012 -0.00032 0.00235 -0.00027 113 3PY -0.00010 0.00602 -0.00033 -0.00059 0.00284 114 3PZ 0.00041 -0.00454 0.00360 -0.00234 -0.00117 115 23 H 1S -0.00003 0.00030 0.02039 -0.02204 0.02915 116 2S 0.00001 0.00454 -0.00734 0.00482 0.00080 117 24 H 1S 0.00008 -0.00081 0.02282 -0.02451 0.02990 118 2S 0.00002 -0.00152 -0.00269 0.00269 0.00075 119 25 C 1S -0.00011 0.01426 -0.05130 0.05519 -0.09375 120 2S -0.00004 -0.00008 0.05425 -0.05566 0.08810 121 2PX 0.00000 0.00006 0.00768 -0.00385 -0.00302 122 2PY -0.00001 -0.00030 0.00130 -0.00119 0.00475 123 2PZ -0.00001 0.00077 -0.02471 0.02172 -0.01234 124 3S 0.00026 -0.00091 0.10659 -0.12563 0.24131 125 3PX 0.00001 0.00004 -0.00389 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20 O O O O O Eigenvalues -- -1.00856 -0.99538 -0.96972 -0.85778 -0.83382 1 1 C 1S 0.05289 0.05540 0.09316 -0.00281 -0.05903 2 2S -0.04965 -0.05241 -0.08947 0.00293 0.05633 3 2PX -0.00528 0.00425 -0.02162 -0.04732 -0.02843 4 2PY -0.01177 -0.02298 0.05165 0.04288 0.01013 5 2PZ -0.03259 -0.04550 0.01110 0.02883 -0.00562 6 3S -0.14130 -0.14687 -0.24304 0.00675 0.19208 7 3PX -0.00780 -0.00459 0.00414 -0.01251 -0.00806 8 3PY 0.01562 0.01563 0.02340 0.00832 -0.00820 9 3PZ -0.00856 -0.01121 -0.01827 0.00548 0.01108 10 2 C 1S 0.09219 -0.04626 -0.06593 0.01679 -0.08616 11 2S -0.09816 0.05127 0.06877 -0.01807 0.08694 12 2PX -0.01343 0.04148 -0.02623 0.11098 -0.00183 13 2PY 0.00579 0.01500 -0.03868 0.05479 0.01761 14 2PZ -0.00791 0.00671 0.00254 0.01405 -0.01142 15 3S -0.20220 0.09689 0.17049 -0.05615 0.26224 16 3PX 0.01034 0.00050 0.00818 0.02446 0.00881 17 3PY -0.00101 0.00357 -0.01883 0.01548 0.00216 18 3PZ 0.00143 -0.00252 0.00593 0.00154 0.00070 19 3 C 1S 0.01946 0.01916 -0.06533 0.05396 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0.00000 0.26927 124 3S 0.00000 0.00000 0.00000 0.99745 125 3PX 0.13512 0.00000 0.00000 0.00000 0.24114 126 3PY 0.00000 0.10788 0.00000 0.00000 0.00000 127 3PZ 0.00000 0.00000 0.12303 0.00000 0.00000 128 26 H 1S 0.03310 0.00431 0.02019 0.05540 0.05546 129 2S 0.02542 0.00354 0.01719 0.00649 0.06110 130 27 H 1S 0.03778 0.00172 0.01846 0.05426 0.06198 131 2S 0.02888 0.00111 0.01507 0.01001 0.06954 132 28 C 1S -0.00001 -0.00015 -0.00004 0.00193 -0.00002 133 2S 0.00025 0.00277 0.00084 0.00062 0.00042 134 2PX -0.00019 0.00201 0.00058 0.00273 -0.00434 135 2PY 0.00186 0.01572 0.00564 0.02523 0.00313 136 2PZ 0.00047 0.00513 0.00034 0.00564 0.00056 137 3S 0.00230 0.02424 0.00809 -0.05109 0.00356 138 3PX -0.00405 0.00333 0.00107 0.00314 -0.02257 139 3PY 0.00336 0.02113 0.01002 0.03227 0.00493 140 3PZ 0.00016 0.00555 -0.00223 -0.00300 -0.00065 141 29 H 1S 0.00000 -0.00006 -0.00001 -0.00236 -0.00035 142 2S -0.00009 -0.00330 -0.00043 -0.01121 -0.00123 143 30 H 1S -0.00003 -0.00004 0.00000 -0.00265 -0.00282 144 2S -0.00114 -0.00187 -0.00004 -0.01103 -0.00860 126 127 128 129 130 126 3PY 0.18018 127 3PZ 0.00000 0.21232 128 26 H 1S 0.00739 0.02931 0.17846 129 2S 0.00921 0.03759 0.09650 0.14911 130 27 H 1S 0.00255 0.02722 -0.00018 -0.00497 0.17885 131 2S 0.00190 0.03379 -0.00475 -0.01289 0.09539 132 28 C 1S 0.00076 0.00004 0.00000 0.00014 0.00000 133 2S 0.00314 0.00183 -0.00001 -0.00072 0.00000 134 2PX 0.00321 0.00121 0.00000 -0.00011 -0.00003 135 2PY 0.01927 0.01142 -0.00005 -0.00266 -0.00002 136 2PZ 0.00967 -0.00399 -0.00004 -0.00129 -0.00002 137 3S 0.02981 0.01402 -0.00237 -0.01249 -0.00234 138 3PX 0.00449 0.00187 -0.00041 -0.00151 -0.00269 139 3PY 0.01596 0.01819 -0.00331 -0.01291 -0.00140 140 3PZ 0.00793 -0.01411 -0.00232 -0.00582 -0.00105 141 29 H 1S -0.00521 -0.00047 0.00000 0.00015 0.00000 142 2S -0.01884 -0.00206 0.00014 0.00226 -0.00053 143 30 H 1S -0.00288 -0.00004 -0.00001 -0.00071 0.00000 144 2S -0.00853 -0.00006 -0.00077 -0.00284 0.00009 131 132 133 134 135 131 2S 0.14172 132 28 C 1S 0.00009 2.04235 133 2S -0.00053 0.02419 0.09567 134 2PX -0.00124 0.00000 0.00000 0.28193 135 2PY -0.00121 0.00000 0.00000 0.00000 0.26887 136 2PZ -0.00121 0.00000 0.00000 0.00000 0.00000 137 3S -0.01158 -0.08521 0.17710 0.00000 0.00000 138 3PX -0.00898 0.00000 0.00000 0.13941 0.00000 139 3PY -0.00517 0.00000 0.00000 0.00000 0.11474 140 3PZ -0.00274 0.00000 0.00000 0.00000 0.00000 141 29 H 1S -0.00049 -0.00087 0.00876 0.03052 0.02769 142 2S -0.00173 0.00148 0.00445 0.02239 0.02188 143 30 H 1S 0.00013 -0.00088 0.00878 0.03968 0.00663 144 2S 0.00140 0.00151 0.00413 0.02755 0.00506 136 137 138 139 140 136 2PZ 0.26980 137 3S 0.00000 0.98994 138 3PX 0.00000 0.00000 0.25408 139 3PY 0.00000 0.00000 0.00000 0.18900 140 3PZ 0.10663 0.00000 0.00000 0.00000 0.18062 141 29 H 1S 0.00045 0.05573 0.05239 0.03787 0.00043 142 2S 0.00040 0.01343 0.05510 0.04633 0.00098 143 30 H 1S 0.01178 0.05744 0.06662 0.00729 0.01969 144 2S 0.00900 0.01848 0.06820 0.00913 0.02205 141 142 143 144 141 29 H 1S 0.18023 142 2S 0.09543 0.14001 143 30 H 1S -0.00018 -0.00438 0.17729 144 2S -0.00425 -0.01101 0.08731 0.11981 Gross orbital populations: 1 1 1 C 1S 1.98902 2 2S 0.37240 3 2PX 0.51747 4 2PY 0.53595 5 2PZ 0.52210 6 3S 0.98306 7 3PX 0.48837 8 3PY 0.37359 9 3PZ 0.44438 10 2 C 1S 1.98815 11 2S 0.39144 12 2PX 0.56472 13 2PY 0.57448 14 2PZ 0.43822 15 3S 0.90129 16 3PX 0.31980 17 3PY 0.41788 18 3PZ 0.58022 19 3 C 1S 1.98857 20 2S 0.39005 21 2PX 0.57621 22 2PY 0.58472 23 2PZ 0.43630 24 3S 0.86184 25 3PX 0.31236 26 3PY 0.35112 27 3PZ 0.54356 28 4 C 1S 1.98953 29 2S 0.37769 30 2PX 0.58275 31 2PY 0.57997 32 2PZ 0.42324 33 3S 0.90927 34 3PX 0.33358 35 3PY 0.32077 36 3PZ 0.52144 37 5 H 1S 0.47197 38 2S 0.31571 39 6 H 1S 0.46771 40 2S 0.29749 41 7 C 1S 1.98942 42 2S 0.34424 43 2PX 0.54157 44 2PY 0.53619 45 2PZ 0.53336 46 3S 1.12732 47 3PX 0.38473 48 3PY 0.47876 49 3PZ 0.50946 50 8 H 1S 0.45741 51 2S 0.32610 52 9 H 1S 0.46078 53 2S 0.32833 54 10 C 1S 1.98927 55 2S 0.34264 56 2PX 0.53746 57 2PY 0.52775 58 2PZ 0.53131 59 3S 1.11094 60 3PX 0.54016 61 3PY 0.33949 62 3PZ 0.48314 63 11 H 1S 0.46506 64 2S 0.33097 65 12 H 1S 0.46257 66 2S 0.33429 67 13 C 1S 1.98931 68 2S 0.34261 69 2PX 0.52607 70 2PY 0.53308 71 2PZ 0.53749 72 3S 1.10969 73 3PX 0.36789 74 3PY 0.43874 75 3PZ 0.55574 76 14 H 1S 0.46505 77 2S 0.33136 78 15 H 1S 0.46197 79 2S 0.33065 80 16 C 1S 1.98973 81 2S 0.34309 82 2PX 0.53554 83 2PY 0.53585 84 2PZ 0.53497 85 3S 1.14163 86 3PX 0.38643 87 3PY 0.42267 88 3PZ 0.54535 89 17 H 1S 0.46153 90 2S 0.32031 91 18 H 1S 0.45908 92 2S 0.32670 93 19 C 1S 1.98974 94 2S 0.34307 95 2PX 0.53097 96 2PY 0.53620 97 2PZ 0.52021 98 3S 1.13325 99 3PX 0.46902 100 3PY 0.42280 101 3PZ 0.48411 102 20 H 1S 0.45828 103 2S 0.31181 104 21 H 1S 0.46722 105 2S 0.31923 106 22 C 1S 1.98947 107 2S 0.34337 108 2PX 0.52674 109 2PY 0.52574 110 2PZ 0.51497 111 3S 1.10305 112 3PX 0.49894 113 3PY 0.47712 114 3PZ 0.41903 115 23 H 1S 0.46525 116 2S 0.32845 117 24 H 1S 0.46463 118 2S 0.32863 119 25 C 1S 1.98954 120 2S 0.34319 121 2PX 0.54101 122 2PY 0.50367 123 2PZ 0.52168 124 3S 1.10768 125 3PX 0.55532 126 3PY 0.37264 127 3PZ 0.46907 128 26 H 1S 0.46437 129 2S 0.32467 130 27 H 1S 0.46525 131 2S 0.32725 132 28 C 1S 1.98945 133 2S 0.34513 134 2PX 0.54557 135 2PY 0.52228 136 2PZ 0.52202 137 3S 1.12318 138 3PX 0.57862 139 3PY 0.43090 140 3PZ 0.38328 141 29 H 1S 0.46775 142 2S 0.32750 143 30 H 1S 0.46087 144 2S 0.30323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.515996 0.003242 -0.095090 0.554222 0.408140 0.007517 2 C 0.003242 5.295735 0.538330 -0.090903 -0.000056 0.401742 3 C -0.095090 0.538330 5.376359 0.357997 0.003065 -0.043635 4 C 0.554222 -0.090903 0.357997 5.492650 -0.050354 0.000411 5 H 0.408140 -0.000056 0.003065 -0.050354 0.484054 -0.000157 6 H 0.007517 0.401742 -0.043635 0.000411 -0.000157 0.431992 7 C 0.000219 0.253105 -0.083812 0.003087 0.000000 -0.035295 8 H 0.000018 -0.055073 -0.000803 -0.000056 0.000000 0.000974 9 H -0.000026 -0.045074 0.002966 -0.000061 0.000000 -0.002721 10 C -0.000002 -0.084099 0.003746 0.000096 0.000000 0.002037 11 H 0.000000 0.003988 -0.000428 0.000001 0.000000 -0.000017 12 H 0.000000 0.001161 0.000631 -0.000067 0.000000 -0.000030 13 C -0.000047 -0.000869 -0.075029 0.002133 0.000000 -0.000053 14 H 0.000000 -0.000415 0.004276 -0.000024 0.000000 0.000001 15 H 0.000000 0.001156 0.000092 -0.000112 0.000000 -0.000022 16 C 0.002432 -0.049834 0.232836 -0.058223 -0.000052 0.002113 17 H 0.000086 0.001903 -0.053968 -0.000374 0.000000 -0.000031 18 H -0.000028 -0.000506 -0.056468 -0.001034 -0.000001 -0.000070 19 C -0.151832 0.002657 -0.065492 0.232519 -0.004065 0.000259 20 H 0.007083 -0.000055 0.002565 -0.041244 0.002298 -0.000007 21 H 0.006037 0.000042 0.000205 -0.039342 0.000193 -0.000006 22 C -0.082397 0.000065 0.003125 -0.119925 -0.002823 0.000011 23 H 0.002088 -0.000004 -0.000092 0.005847 0.000040 0.000000 24 H 0.006052 -0.000001 -0.000026 0.004262 0.000467 0.000000 25 C -0.129381 0.000951 0.000694 -0.076374 0.000488 0.000097 26 H 0.004090 -0.000174 -0.000158 0.005462 -0.000006 -0.000006 27 H 0.006183 -0.000007 -0.000013 0.001655 0.000044 -0.000001 28 C 0.234909 -0.000251 -0.009799 -0.155087 -0.054907 0.000411 29 H -0.035715 -0.000023 0.000214 0.005919 -0.000883 -0.000023 30 H -0.037466 -0.000544 0.002441 0.005170 0.002187 -0.000288 7 8 9 10 11 12 1 C 0.000219 0.000018 -0.000026 -0.000002 0.000000 0.000000 2 C 0.253105 -0.055073 -0.045074 -0.084099 0.003988 0.001161 3 C -0.083812 -0.000803 0.002966 0.003746 -0.000428 0.000631 4 C 0.003087 -0.000056 -0.000061 0.000096 0.000001 -0.000067 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H -0.035295 0.000974 -0.002721 0.002037 -0.000017 -0.000030 7 C 5.464990 0.382464 0.387341 0.252332 -0.041183 -0.046587 8 H 0.382464 0.523527 -0.027821 -0.041467 -0.002132 0.002994 9 H 0.387341 -0.027821 0.512987 -0.038061 -0.001207 -0.002757 10 C 0.252332 -0.041467 -0.038061 5.449824 0.392799 0.386900 11 H -0.041183 -0.002132 -0.001207 0.392799 0.510188 -0.025506 12 H -0.046587 0.002994 -0.002757 0.386900 -0.025506 0.525165 13 C -0.092746 -0.001190 0.003764 0.250514 -0.040513 -0.046911 14 H 0.003672 -0.000084 -0.000037 -0.040607 -0.001764 -0.001774 15 H -0.001448 0.001538 0.000008 -0.046203 -0.001805 0.003136 16 C -0.001279 0.000621 -0.000250 -0.088528 0.003728 -0.000833 17 H -0.000208 0.000036 -0.000002 0.003525 -0.000032 0.000024 18 H 0.000417 -0.000033 0.000028 -0.000639 -0.000086 0.001308 19 C -0.000030 0.000002 0.000000 -0.000007 0.000000 0.000001 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000004 0.000000 0.000000 -0.000001 0.000000 0.000000 22 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000001 0.000000 -0.000001 0.000000 0.000000 0.000001 26 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000002 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000039 0.000000 0.000008 -0.000004 0.000000 0.000000 29 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 30 H -0.000032 -0.000001 0.000019 0.000006 0.000000 0.000002 13 14 15 16 17 18 1 C -0.000047 0.000000 0.000000 0.002432 0.000086 -0.000028 2 C -0.000869 -0.000415 0.001156 -0.049834 0.001903 -0.000506 3 C -0.075029 0.004276 0.000092 0.232836 -0.053968 -0.056468 4 C 0.002133 -0.000024 -0.000112 -0.058223 -0.000374 -0.001034 5 H 0.000000 0.000000 0.000000 -0.000052 0.000000 -0.000001 6 H -0.000053 0.000001 -0.000022 0.002113 -0.000031 -0.000070 7 C -0.092746 0.003672 -0.001448 -0.001279 -0.000208 0.000417 8 H -0.001190 -0.000084 0.001538 0.000621 0.000036 -0.000033 9 H 0.003764 -0.000037 0.000008 -0.000250 -0.000002 0.000028 10 C 0.250514 -0.040607 -0.046203 -0.088528 0.003525 -0.000639 11 H -0.040513 -0.001764 -0.001805 0.003728 -0.000032 -0.000086 12 H -0.046911 -0.001774 0.003136 -0.000833 0.000024 0.001308 13 C 5.449226 0.394195 0.387330 0.249669 -0.038557 -0.040440 14 H 0.394195 0.510425 -0.025413 -0.042434 -0.001057 -0.002551 15 H 0.387330 -0.025413 0.520505 -0.046575 -0.002478 0.002914 16 C 0.249669 -0.042434 -0.046575 5.464764 0.395093 0.384184 17 H -0.038557 -0.001057 -0.002478 0.395093 0.505038 -0.027534 18 H -0.040440 -0.002551 0.002914 0.384184 -0.027534 0.524587 19 C 0.000066 -0.000001 0.000007 -0.010991 -0.001899 0.000116 20 H 0.000000 0.000000 0.000000 0.000077 -0.000006 -0.000001 21 H 0.000085 0.000004 -0.000013 -0.001895 0.002310 -0.000101 22 C -0.000011 0.000000 0.000000 0.000862 -0.000014 -0.000125 23 H 0.000000 0.000000 0.000000 0.000082 -0.000021 0.000074 24 H 0.000000 0.000000 0.000000 -0.000005 0.000000 0.000006 25 C 0.000002 0.000000 0.000000 -0.000269 0.000030 0.000156 26 H 0.000003 0.000000 0.000000 0.000094 -0.000012 0.001534 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 28 C -0.000002 0.000000 0.000000 0.000016 -0.000007 0.000103 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 30 H 0.000006 0.000000 0.000000 -0.000145 0.000001 -0.000035 19 20 21 22 23 24 1 C -0.151832 0.007083 0.006037 -0.082397 0.002088 0.006052 2 C 0.002657 -0.000055 0.000042 0.000065 -0.000004 -0.000001 3 C -0.065492 0.002565 0.000205 0.003125 -0.000092 -0.000026 4 C 0.232519 -0.041244 -0.039342 -0.119925 0.005847 0.004262 5 H -0.004065 0.002298 0.000193 -0.002823 0.000040 0.000467 6 H 0.000259 -0.000007 -0.000006 0.000011 0.000000 0.000000 7 C -0.000030 0.000000 -0.000004 0.000002 0.000000 0.000000 8 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.000007 0.000000 -0.000001 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000066 0.000000 0.000085 -0.000011 0.000000 0.000000 14 H -0.000001 0.000000 0.000004 0.000000 0.000000 0.000000 15 H 0.000007 0.000000 -0.000013 0.000000 0.000000 0.000000 16 C -0.010991 0.000077 -0.001895 0.000862 0.000082 -0.000005 17 H -0.001899 -0.000006 0.002310 -0.000014 -0.000021 0.000000 18 H 0.000116 -0.000001 -0.000101 -0.000125 0.000074 0.000006 19 C 5.528904 0.378524 0.377291 0.260145 -0.042162 -0.046166 20 H 0.378524 0.482577 -0.017686 -0.043387 0.001966 -0.004023 21 H 0.377291 -0.017686 0.505340 -0.047668 -0.002264 0.002595 22 C 0.260145 -0.043387 -0.047668 5.530885 0.377330 0.377574 23 H -0.042162 0.001966 -0.002264 0.377330 0.513939 -0.023044 24 H -0.046166 -0.004023 0.002595 0.377574 -0.023044 0.524223 25 C -0.044157 0.001658 0.001681 0.275955 -0.040469 -0.049712 26 H 0.000365 -0.000015 0.000166 -0.050473 -0.002660 0.003313 27 H 0.002254 -0.000012 -0.000015 -0.040680 0.000864 -0.002508 28 C 0.013535 -0.000242 -0.000525 -0.043352 0.002220 0.000020 29 H -0.000428 0.000010 0.000006 0.001617 -0.000019 0.000240 30 H -0.000037 0.000008 0.000008 0.001706 -0.000017 -0.000009 25 26 27 28 29 30 1 C -0.129381 0.004090 0.006183 0.234909 -0.035715 -0.037466 2 C 0.000951 -0.000174 -0.000007 -0.000251 -0.000023 -0.000544 3 C 0.000694 -0.000158 -0.000013 -0.009799 0.000214 0.002441 4 C -0.076374 0.005462 0.001655 -0.155087 0.005919 0.005170 5 H 0.000488 -0.000006 0.000044 -0.054907 -0.000883 0.002187 6 H 0.000097 -0.000006 -0.000001 0.000411 -0.000023 -0.000288 7 C 0.000001 -0.000004 0.000000 0.000039 -0.000001 -0.000032 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 9 H -0.000001 0.000000 0.000000 0.000008 0.000000 0.000019 10 C 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000006 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000001 0.000002 0.000000 0.000000 0.000000 0.000002 13 C 0.000002 0.000003 0.000000 -0.000002 0.000000 0.000006 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.000269 0.000094 0.000000 0.000016 0.000000 -0.000145 17 H 0.000030 -0.000012 0.000000 -0.000007 0.000000 0.000001 18 H 0.000156 0.001534 0.000002 0.000103 -0.000001 -0.000035 19 C -0.044157 0.000365 0.002254 0.013535 -0.000428 -0.000037 20 H 0.001658 -0.000015 -0.000012 -0.000242 0.000010 0.000008 21 H 0.001681 0.000166 -0.000015 -0.000525 0.000006 0.000008 22 C 0.275955 -0.050473 -0.040680 -0.043352 0.001617 0.001706 23 H -0.040469 -0.002660 0.000864 0.002220 -0.000019 -0.000017 24 H -0.049712 0.003313 -0.002508 0.000020 0.000240 -0.000009 25 C 5.542106 0.377392 0.377468 0.251827 -0.046140 -0.040217 26 H 0.377392 0.520569 -0.022790 -0.045872 0.002551 -0.004333 27 H 0.377468 -0.022790 0.511348 -0.040140 -0.002757 0.001613 28 C 0.251827 -0.045872 -0.040140 5.525976 0.379409 0.382148 29 H -0.046140 0.002551 -0.002757 0.379409 0.511088 -0.019810 30 H -0.040217 -0.004333 0.001613 0.382148 -0.019810 0.471714 Mulliken charges: 1 1 C -0.226331 2 C -0.176189 3 C -0.044729 4 C -0.038252 5 H 0.212328 6 H 0.234800 7 C -0.445039 8 H 0.216486 9 H 0.210897 10 C -0.402162 11 H 0.203972 12 H 0.203143 13 C -0.400625 14 H 0.203589 15 H 0.207384 16 C -0.435258 17 H 0.218154 18 H 0.214225 19 C -0.429376 20 H 0.229911 21 H 0.213557 22 C -0.398422 23 H 0.206302 24 H 0.206742 25 C -0.403786 26 H 0.210961 27 H 0.207494 28 C -0.440431 29 H 0.204747 30 H 0.235906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014003 2 C 0.058611 3 C -0.044729 4 C -0.038252 7 C -0.017656 10 C 0.004953 13 C 0.010348 16 C -0.002878 19 C 0.014092 22 C 0.014622 25 C 0.014670 28 C 0.000222 Electronic spatial extent (au): = 2297.1671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1061 Y= -0.5786 Z= 0.8252 Tot= 1.0134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4090 YY= -75.5429 ZZ= -79.0053 XY= 0.5152 XZ= 0.6557 YZ= 0.8262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5768 YY= 0.4428 ZZ= -3.0196 XY= 0.5152 XZ= 0.6557 YZ= 0.8262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4317 YYY= -1.2965 ZZZ= 5.3121 XYY= 2.0833 XXY= 3.6981 XXZ= -3.1258 XZZ= -1.3385 YZZ= -1.9921 YYZ= 0.9754 XYZ= -2.0207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2156.3666 YYYY= -654.7850 ZZZZ= -380.2092 XXXY= -9.9926 XXXZ= 6.8166 YYYX= 4.4114 YYYZ= 1.8662 ZZZX= 5.1583 ZZZY= 3.1299 XXYY= -472.1917 XXZZ= -420.3876 YYZZ= -171.0913 XXYZ= 2.1293 YYXZ= -0.1046 ZZXY= 0.6868 N-N= 7.189617792046D+02 E-N=-2.512247934577D+03 KE= 4.612317554993D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.173309 15.883355 2 O -11.172665 15.878087 3 O -11.170079 15.880005 4 O -11.168623 15.881283 5 O -11.168504 15.886531 6 O -11.167480 15.883335 7 O -11.167313 15.879284 8 O -11.165589 15.882356 9 O -11.164321 15.875094 10 O -11.163999 15.882127 11 O -11.163235 15.879665 12 O -11.154999 15.877077 13 O -1.149322 1.350952 14 O -1.110370 1.330216 15 O -1.026507 1.438198 16 O -1.008558 1.388771 17 O -0.995381 1.410342 18 O -0.969721 1.502397 19 O -0.857782 1.379049 20 O -0.833817 1.336778 21 O -0.820904 1.418074 22 O -0.791909 1.339263 23 O -0.727361 1.271983 24 O -0.684434 1.012434 25 O -0.653044 0.938736 26 O -0.629280 0.971030 27 O -0.611169 1.061606 28 O -0.609037 0.987375 29 O -0.596039 1.119450 30 O -0.582243 0.948981 31 O -0.566482 1.094252 32 O -0.557339 1.182613 33 O -0.531747 1.165479 34 O -0.526215 1.051402 35 O -0.517290 1.186981 36 O -0.499148 1.233290 37 O -0.493289 1.102726 38 O -0.465270 1.202661 39 O -0.458301 1.278246 40 O -0.455134 1.139506 41 O -0.443571 1.195905 42 O -0.436270 1.363279 43 O -0.426774 1.307109 44 O -0.359499 1.102282 45 O -0.243213 1.236315 46 V 0.093383 1.182974 47 V 0.223930 1.137343 48 V 0.245565 0.967903 49 V 0.266506 0.925227 50 V 0.274256 0.894461 51 V 0.288940 0.970436 52 V 0.307494 0.948959 53 V 0.313240 0.962544 54 V 0.321235 1.009968 55 V 0.334956 1.135097 56 V 0.341861 1.262907 57 V 0.345212 1.126081 58 V 0.349304 1.108303 59 V 0.355025 1.244120 60 V 0.359277 1.142278 61 V 0.363527 1.235295 62 V 0.378840 1.132329 63 V 0.388964 1.295340 64 V 0.403237 1.223976 65 V 0.411989 1.409392 66 V 0.422944 1.274985 67 V 0.428910 1.485632 68 V 0.442647 1.423156 69 V 0.457078 1.212711 70 V 0.460683 1.479334 71 V 0.472788 1.468647 72 V 0.492364 1.589962 73 V 0.511674 1.787742 74 V 0.562389 1.914734 75 V 0.589926 1.990018 76 V 0.602718 1.792224 77 V 0.650130 1.788751 78 V 0.716994 1.772183 79 V 0.882795 2.071029 80 V 0.899231 2.128685 81 V 0.910873 2.060961 82 V 0.947928 2.310777 83 V 0.984392 2.416133 84 V 0.998269 2.367654 85 V 1.003869 2.461888 86 V 1.018432 2.622979 87 V 1.021670 2.635774 88 V 1.026835 2.684366 89 V 1.045458 2.765997 90 V 1.053705 2.886485 91 V 1.061099 2.930312 92 V 1.066794 2.857018 93 V 1.071266 2.772185 94 V 1.087867 2.764975 95 V 1.093534 2.771087 96 V 1.103123 2.786011 97 V 1.116205 2.842039 98 V 1.133085 2.890131 99 V 1.150093 2.843508 100 V 1.162693 2.724000 101 V 1.194969 2.713979 102 V 1.207518 2.940005 103 V 1.232450 3.023334 104 V 1.242019 2.706075 105 V 1.262181 2.912508 106 V 1.287319 3.067842 107 V 1.291950 3.000384 108 V 1.299661 3.037199 109 V 1.313437 3.033687 110 V 1.325659 2.956441 111 V 1.332379 2.855188 112 V 1.337303 3.063414 113 V 1.339619 3.041814 114 V 1.354580 3.066721 115 V 1.368594 2.901881 116 V 1.379778 2.950348 117 V 1.383202 3.055722 118 V 1.401543 2.996052 119 V 1.411955 3.028690 120 V 1.417963 3.026628 121 V 1.426798 2.865331 122 V 1.432335 2.927980 123 V 1.444022 3.019443 124 V 1.452996 3.021401 125 V 1.486442 3.015918 126 V 1.531306 2.941898 127 V 1.550941 2.705862 128 V 1.606478 2.688575 129 V 1.665658 2.878107 130 V 1.704986 3.002327 131 V 1.746508 3.172035 132 V 1.798521 3.194190 133 V 1.834148 3.026221 134 V 1.964339 3.178093 135 V 2.028121 3.341563 136 V 2.101325 3.398660 137 V 2.139851 3.320581 138 V 2.290655 3.566369 139 V 2.380428 3.499280 140 V 2.412365 3.623499 141 V 2.586912 3.594851 142 V 2.603493 3.581801 143 V 2.653339 3.635420 144 V 2.851586 3.772402 Total kinetic energy from orbitals= 4.612317554993D+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 -0.034250281 0.000487010 -0.016003189 2 6 0.014610599 0.006381147 -0.000454162 3 6 0.001950542 -0.024745604 0.002744013 4 6 0.013519920 -0.018291970 -0.026079956 5 1 0.005259472 0.015642820 0.013467727 6 1 0.000944341 0.014228960 0.003209899 7 6 -0.017577930 -0.010713661 -0.004927538 8 1 0.006954878 -0.001710477 0.011912647 9 1 0.003667742 0.013203800 -0.003949547 10 6 -0.011344840 -0.004819445 0.015136080 11 1 0.012963727 -0.000092785 -0.002485037 12 1 -0.002497500 0.005085515 -0.012772996 13 6 -0.011774897 0.015782538 -0.002218001 14 1 0.004814280 -0.008785443 -0.008822074 15 1 0.006079958 -0.007036260 0.010886038 16 6 0.006122205 0.018281722 0.010570757 17 1 -0.008579150 -0.015693030 0.006317986 18 1 -0.006940409 0.000953245 -0.012451293 19 6 -0.007318054 0.025868407 -0.015968080 20 1 -0.004848734 -0.006832482 0.010153097 21 1 0.009805693 -0.012274392 -0.003289145 22 6 0.025919919 0.014568169 0.009015814 23 1 0.002130324 -0.010126335 -0.006348990 24 1 -0.012221002 0.000685762 0.004768069 25 6 0.001143988 -0.001004438 0.030731107 26 1 0.009964282 -0.002292815 -0.008879605 27 1 -0.009100352 0.006628847 -0.004097936 28 6 -0.005520459 -0.032186624 0.004500603 29 1 -0.006865057 0.009788814 -0.000277377 30 1 0.012986796 0.009019005 -0.004388911 ------------------------------------------------------------------- Cartesian Forces: Max 0.034250281 RMS 0.012044994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021040297 RMS 0.006025175 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00323 0.00521 0.00522 0.00576 0.01217 Eigenvalues --- 0.01288 0.01290 0.01575 0.01717 0.01789 Eigenvalues --- 0.02451 0.02652 0.02921 0.03035 0.03618 Eigenvalues --- 0.04082 0.04200 0.04721 0.04864 0.04956 Eigenvalues --- 0.05111 0.05239 0.05272 0.05732 0.05917 Eigenvalues --- 0.06068 0.06765 0.07252 0.07418 0.07510 Eigenvalues --- 0.07912 0.07939 0.07957 0.08055 0.08980 Eigenvalues --- 0.09014 0.09465 0.09475 0.09512 0.10936 Eigenvalues --- 0.11839 0.12193 0.12528 0.13576 0.15999 Eigenvalues --- 0.16538 0.18676 0.19114 0.19487 0.22109 Eigenvalues --- 0.22550 0.23178 0.24543 0.24841 0.25000 Eigenvalues --- 0.26003 0.28004 0.28113 0.28297 0.31036 Eigenvalues --- 0.31239 0.32085 0.32490 0.32565 0.32639 Eigenvalues --- 0.32647 0.32779 0.32875 0.32932 0.33136 Eigenvalues --- 0.33137 0.33173 0.33179 0.33356 0.33383 Eigenvalues --- 0.33395 0.33464 0.33466 0.33632 0.34858 Eigenvalues --- 0.35456 0.36896 0.45798 0.53130 RFO step: Lambda=-2.69478800D-02 EMin= 3.22567450D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07058196 RMS(Int)= 0.00222576 Iteration 2 RMS(Cart)= 0.00351464 RMS(Int)= 0.00070412 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00070409 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60059 -0.02059 0.00000 -0.04231 -0.04202 2.55857 R2 2.04940 -0.00498 0.00000 -0.01306 -0.01306 2.03634 R3 2.81325 0.01284 0.00000 0.03964 0.03939 2.85263 R4 2.54989 -0.02104 0.00000 -0.03768 -0.03767 2.51222 R5 2.05905 -0.01217 0.00000 -0.03240 -0.03240 2.02665 R6 2.82941 0.00804 0.00000 0.02182 0.02191 2.85132 R7 2.76004 0.00431 0.00000 0.01089 0.01089 2.77093 R8 2.84959 0.01057 0.00000 0.02939 0.02931 2.87890 R9 2.83807 0.00915 0.00000 0.03127 0.03122 2.86929 R10 2.09957 -0.01384 0.00000 -0.03934 -0.03934 2.06023 R11 2.09442 -0.01423 0.00000 -0.04012 -0.04012 2.05431 R12 2.90284 -0.00172 0.00000 -0.00358 -0.00354 2.89930 R13 2.08739 -0.01314 0.00000 -0.03662 -0.03662 2.05077 R14 2.09171 -0.01373 0.00000 -0.03855 -0.03855 2.05316 R15 2.89813 -0.00135 0.00000 -0.00273 -0.00268 2.89544 R16 2.08811 -0.01329 0.00000 -0.03710 -0.03710 2.05101 R17 2.09272 -0.01409 0.00000 -0.03960 -0.03960 2.05311 R18 2.90184 0.00096 0.00000 0.00433 0.00422 2.90606 R19 2.09690 -0.01875 0.00000 -0.05308 -0.05308 2.04382 R20 2.09823 -0.01421 0.00000 -0.04031 -0.04031 2.05792 R21 2.08431 -0.01234 0.00000 -0.03424 -0.03424 2.05006 R22 2.08244 -0.01592 0.00000 -0.04403 -0.04403 2.03840 R23 2.98251 0.01550 0.00000 0.05564 0.05573 3.03824 R24 2.08383 -0.01169 0.00000 -0.03239 -0.03239 2.05144 R25 2.08748 -0.01313 0.00000 -0.03661 -0.03661 2.05087 R26 2.95331 0.00958 0.00000 0.02627 0.02645 2.97976 R27 2.08813 -0.01354 0.00000 -0.03779 -0.03779 2.05034 R28 2.08241 -0.01135 0.00000 -0.03140 -0.03140 2.05102 R29 2.98815 0.01580 0.00000 0.05684 0.05662 3.04477 R30 2.07956 -0.01179 0.00000 -0.03246 -0.03246 2.04710 R31 2.08362 -0.01615 0.00000 -0.04474 -0.04474 2.03888 A1 2.12346 -0.00675 0.00000 -0.07629 -0.08033 2.04313 A2 1.95896 0.00591 0.00000 0.01775 0.01596 1.97491 A3 2.03758 -0.00321 0.00000 -0.03385 -0.04015 1.99743 A4 2.11444 -0.01020 0.00000 -0.04861 -0.04864 2.06580 A5 2.16223 0.00556 0.00000 0.01781 0.01780 2.18003 A6 2.00645 0.00463 0.00000 0.03066 0.03062 2.03707 A7 2.08620 -0.00930 0.00000 -0.03113 -0.03109 2.05511 A8 2.13148 -0.00480 0.00000 -0.02226 -0.02241 2.10907 A9 2.06550 0.01410 0.00000 0.05335 0.05339 2.11889 A10 2.16917 -0.00925 0.00000 -0.04753 -0.04714 2.12203 A11 1.88202 0.00066 0.00000 -0.00457 -0.00516 1.87687 A12 2.14741 0.00737 0.00000 0.02548 0.02374 2.17115 A13 1.89731 0.00134 0.00000 0.00827 0.00840 1.90571 A14 1.91869 -0.00100 0.00000 -0.00669 -0.00681 1.91188 A15 1.96350 -0.00017 0.00000 -0.00004 -0.00005 1.96345 A16 1.84684 0.00025 0.00000 0.00278 0.00281 1.84965 A17 1.91745 -0.00138 0.00000 -0.01144 -0.01155 1.90590 A18 1.91635 0.00098 0.00000 0.00721 0.00735 1.92370 A19 1.92422 0.00068 0.00000 -0.00136 -0.00128 1.92294 A20 1.91433 0.00057 0.00000 0.00320 0.00315 1.91748 A21 1.92495 -0.00277 0.00000 -0.01471 -0.01496 1.90999 A22 1.85620 0.00060 0.00000 0.01396 0.01392 1.87011 A23 1.92709 0.00089 0.00000 0.00235 0.00224 1.92933 A24 1.91590 0.00017 0.00000 -0.00237 -0.00221 1.91369 A25 1.92549 0.00016 0.00000 0.00211 0.00212 1.92760 A26 1.91248 -0.00016 0.00000 -0.00751 -0.00760 1.90488 A27 1.93723 -0.00076 0.00000 -0.00072 -0.00062 1.93661 A28 1.85511 0.00087 0.00000 0.01233 0.01236 1.86747 A29 1.91880 -0.00014 0.00000 -0.00588 -0.00587 1.91294 A30 1.91296 0.00010 0.00000 0.00015 0.00006 1.91302 A31 1.97464 0.00191 0.00000 0.00766 0.00745 1.98209 A32 1.92033 -0.00035 0.00000 0.00213 0.00227 1.92260 A33 1.88784 0.00108 0.00000 0.00878 0.00882 1.89666 A34 1.90965 -0.00175 0.00000 -0.01543 -0.01544 1.89421 A35 1.91792 -0.00211 0.00000 -0.01139 -0.01134 1.90658 A36 1.84918 0.00120 0.00000 0.00857 0.00841 1.85759 A37 1.98182 -0.00318 0.00000 -0.02033 -0.02033 1.96149 A38 1.97264 0.00263 0.00000 0.01740 0.01786 1.99050 A39 1.79123 0.00216 0.00000 0.01850 0.01806 1.80928 A40 1.85845 0.00156 0.00000 0.01115 0.01103 1.86949 A41 1.92014 -0.00032 0.00000 -0.01411 -0.01321 1.90694 A42 1.94083 -0.00310 0.00000 -0.01456 -0.01543 1.92540 A43 1.89503 0.00373 0.00000 0.02154 0.02147 1.91650 A44 1.87589 -0.00054 0.00000 0.00439 0.00468 1.88057 A45 2.04706 -0.00164 0.00000 -0.01257 -0.01308 2.03398 A46 1.86603 -0.00063 0.00000 -0.00442 -0.00460 1.86143 A47 1.88451 -0.00198 0.00000 -0.00709 -0.00703 1.87748 A48 1.88777 0.00111 0.00000 -0.00152 -0.00118 1.88658 A49 1.88625 0.00394 0.00000 0.01353 0.01340 1.89964 A50 1.88816 -0.00285 0.00000 -0.01798 -0.01760 1.87055 A51 2.04469 -0.00508 0.00000 -0.02193 -0.02188 2.02281 A52 1.87113 -0.00119 0.00000 -0.00478 -0.00489 1.86624 A53 1.86936 0.00014 0.00000 0.00977 0.00999 1.87935 A54 1.89738 0.00529 0.00000 0.02260 0.02208 1.91945 A55 1.76093 0.00091 0.00000 0.01527 0.01500 1.77593 A56 1.96954 0.00209 0.00000 -0.00076 -0.00087 1.96867 A57 2.00240 -0.00224 0.00000 -0.00371 -0.00337 1.99903 A58 1.94399 -0.00402 0.00000 -0.02374 -0.02399 1.92001 A59 1.91683 0.00150 0.00000 -0.00185 -0.00146 1.91536 A60 1.86982 0.00147 0.00000 0.01270 0.01260 1.88242 D1 2.67006 0.00661 0.00000 0.19340 0.19034 2.86040 D2 -0.89313 0.00606 0.00000 0.13925 0.13797 -0.75516 D3 -1.07491 -0.00077 0.00000 0.03236 0.03234 -1.04256 D4 1.64509 -0.00132 0.00000 -0.02179 -0.02003 1.62506 D5 -0.90716 -0.00072 0.00000 0.01747 0.01678 -0.89038 D6 -2.98315 0.00253 0.00000 0.03676 0.03660 -2.94655 D7 1.15168 0.00060 0.00000 0.02306 0.02284 1.17452 D8 1.66303 -0.00924 0.00000 -0.15207 -0.15261 1.51042 D9 -0.41296 -0.00599 0.00000 -0.13278 -0.13279 -0.54575 D10 -2.56131 -0.00792 0.00000 -0.14648 -0.14655 -2.70786 D11 -0.00836 -0.00184 0.00000 -0.03329 -0.03326 -0.04162 D12 3.13004 -0.00270 0.00000 -0.04655 -0.04599 3.08404 D13 -3.13681 -0.00108 0.00000 -0.01937 -0.01978 3.12659 D14 0.00158 -0.00194 0.00000 -0.03262 -0.03252 -0.03093 D15 1.84172 -0.00059 0.00000 0.00420 0.00425 1.84596 D16 -2.42741 -0.00009 0.00000 0.00852 0.00857 -2.41884 D17 -0.28594 0.00033 0.00000 0.01293 0.01305 -0.27289 D18 -1.28747 0.00023 0.00000 0.01789 0.01807 -1.26941 D19 0.72658 0.00073 0.00000 0.02221 0.02239 0.74897 D20 2.86805 0.00116 0.00000 0.02662 0.02687 2.89493 D21 -0.59447 -0.00298 0.00000 -0.06866 -0.06843 -0.66290 D22 3.03041 0.00007 0.00000 0.00417 0.00387 3.03428 D23 2.55020 -0.00212 0.00000 -0.05577 -0.05548 2.49472 D24 -0.10811 0.00092 0.00000 0.01705 0.01682 -0.09129 D25 -0.24448 0.00127 0.00000 0.02358 0.02355 -0.22093 D26 -2.38633 0.00245 0.00000 0.03660 0.03665 -2.34969 D27 1.88441 0.00061 0.00000 0.02035 0.02034 1.90475 D28 2.89395 0.00038 0.00000 0.01033 0.01019 2.90414 D29 0.75210 0.00156 0.00000 0.02335 0.02329 0.77539 D30 -1.26035 -0.00028 0.00000 0.00710 0.00699 -1.25336 D31 1.17664 -0.00028 0.00000 -0.01582 -0.01596 1.16068 D32 -2.98715 0.00139 0.00000 -0.00311 -0.00327 -2.99042 D33 -0.89516 0.00034 0.00000 -0.00034 -0.00113 -0.89629 D34 -2.38011 -0.00571 0.00000 -0.09062 -0.09147 -2.47158 D35 -0.26071 -0.00404 0.00000 -0.07791 -0.07878 -0.33950 D36 1.83128 -0.00509 0.00000 -0.07514 -0.07664 1.75463 D37 2.92794 0.00000 0.00000 -0.00142 -0.00133 2.92661 D38 -1.31692 0.00147 0.00000 0.01666 0.01678 -1.30014 D39 0.79525 0.00027 0.00000 0.00637 0.00657 0.80183 D40 0.81175 -0.00063 0.00000 -0.00390 -0.00388 0.80787 D41 2.85007 0.00085 0.00000 0.01419 0.01423 2.86430 D42 -1.32094 -0.00035 0.00000 0.00389 0.00402 -1.31691 D43 -1.21246 -0.00069 0.00000 -0.00483 -0.00480 -1.21726 D44 0.82586 0.00078 0.00000 0.01325 0.01331 0.83917 D45 2.93804 -0.00042 0.00000 0.00296 0.00310 2.94114 D46 3.10308 0.00070 0.00000 -0.00582 -0.00584 3.09724 D47 1.06645 -0.00035 0.00000 -0.01758 -0.01758 1.04887 D48 -1.04876 0.00013 0.00000 -0.01232 -0.01225 -1.06101 D49 0.97209 0.00110 0.00000 0.00420 0.00422 0.97631 D50 -1.06455 0.00005 0.00000 -0.00756 -0.00752 -1.07206 D51 3.10344 0.00053 0.00000 -0.00230 -0.00219 3.10125 D52 -1.06886 -0.00026 0.00000 -0.01280 -0.01280 -1.08166 D53 -3.10550 -0.00131 0.00000 -0.02457 -0.02454 -3.13004 D54 1.06248 -0.00083 0.00000 -0.01930 -0.01921 1.04327 D55 0.76191 0.00092 0.00000 0.00484 0.00471 0.76662 D56 2.90968 0.00051 0.00000 0.00153 0.00138 2.91107 D57 -1.35004 -0.00025 0.00000 -0.00346 -0.00349 -1.35353 D58 2.89714 0.00052 0.00000 0.00300 0.00297 2.90012 D59 -1.23827 0.00011 0.00000 -0.00031 -0.00035 -1.23862 D60 0.78519 -0.00065 0.00000 -0.00530 -0.00522 0.77997 D61 -1.35301 0.00155 0.00000 0.01461 0.01457 -1.33844 D62 0.79476 0.00114 0.00000 0.01130 0.01124 0.80600 D63 2.81822 0.00038 0.00000 0.00631 0.00637 2.82459 D64 -2.27925 -0.00191 0.00000 -0.00991 -0.00972 -2.28898 D65 1.99122 -0.00278 0.00000 -0.01795 -0.01794 1.97329 D66 -0.13837 -0.00267 0.00000 -0.01076 -0.01109 -0.14946 D67 1.88932 0.00075 0.00000 0.01026 0.01038 1.89970 D68 -0.12339 -0.00012 0.00000 0.00222 0.00217 -0.12122 D69 -2.25298 -0.00001 0.00000 0.00941 0.00901 -2.24397 D70 -0.16531 0.00093 0.00000 0.01432 0.01424 -0.15107 D71 -2.17802 0.00006 0.00000 0.00628 0.00602 -2.17200 D72 1.97558 0.00017 0.00000 0.01348 0.01287 1.98844 D73 -1.40543 -0.00173 0.00000 0.00314 0.00355 -1.40188 D74 2.85720 -0.00090 0.00000 0.01105 0.01160 2.86881 D75 0.70650 -0.00192 0.00000 0.01166 0.01206 0.71855 D76 0.74084 0.00044 0.00000 0.01702 0.01699 0.75783 D77 -1.27971 0.00127 0.00000 0.02493 0.02504 -1.25466 D78 2.85278 0.00025 0.00000 0.02553 0.02549 2.87827 D79 2.75431 -0.00076 0.00000 0.00739 0.00741 2.76173 D80 0.73376 0.00008 0.00000 0.01530 0.01547 0.74923 D81 -1.41694 -0.00094 0.00000 0.01590 0.01592 -1.40102 D82 -0.18588 -0.00458 0.00000 -0.03811 -0.03753 -0.22340 D83 1.90848 -0.00344 0.00000 -0.04104 -0.04102 1.86746 D84 -2.30614 -0.00316 0.00000 -0.04126 -0.04114 -2.34728 D85 1.93487 -0.00274 0.00000 -0.02747 -0.02704 1.90784 D86 -2.25395 -0.00160 0.00000 -0.03039 -0.03053 -2.28449 D87 -0.18539 -0.00131 0.00000 -0.03061 -0.03065 -0.21604 D88 -2.33186 -0.00141 0.00000 -0.01659 -0.01596 -2.34782 D89 -0.23750 -0.00026 0.00000 -0.01952 -0.01945 -0.25695 D90 1.83106 0.00002 0.00000 -0.01973 -0.01957 1.81149 Item Value Threshold Converged? Maximum Force 0.021040 0.000450 NO RMS Force 0.006025 0.000300 NO Maximum Displacement 0.264486 0.001800 NO RMS Displacement 0.070845 0.001200 NO Predicted change in Energy=-1.666260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628621 -0.963488 -0.988402 2 6 0 -1.259688 -0.883618 -0.800595 3 6 0 -0.500640 0.150587 -0.451885 4 6 0 0.887846 0.167929 -0.922920 5 1 0 2.527430 -0.927352 -1.581724 6 1 0 -0.836140 -1.634100 -1.438992 7 6 0 -2.699541 -1.074523 -0.391922 8 1 0 -3.344686 -0.871239 -1.246945 9 1 0 -2.868349 -2.116165 -0.130669 10 6 0 -3.104705 -0.163073 0.773841 11 1 0 -4.183057 -0.168130 0.895623 12 1 0 -2.675952 -0.535660 1.700014 13 6 0 -2.600298 1.259118 0.508153 14 1 0 -2.916671 1.928071 1.302123 15 1 0 -3.042897 1.627814 -0.413024 16 6 0 -1.067183 1.286132 0.391004 17 1 0 -0.770795 2.240693 -0.022163 18 1 0 -0.630188 1.232527 1.387042 19 6 0 1.844815 1.330770 -0.729422 20 1 0 2.481352 1.490129 -1.593318 21 1 0 1.358319 2.269577 -0.516101 22 6 0 2.749456 0.874495 0.518918 23 1 0 2.801146 1.676731 1.248453 24 1 0 3.760220 0.718876 0.155659 25 6 0 2.295532 -0.430845 1.278134 26 1 0 1.488618 -0.178098 1.958000 27 1 0 3.132956 -0.754471 1.888031 28 6 0 1.789661 -1.645732 0.348516 29 1 0 2.533128 -2.433412 0.330922 30 1 0 0.878969 -2.059388 0.753014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.895510 0.000000 3 C 2.462268 1.329411 0.000000 4 C 1.353935 2.394288 1.466310 0.000000 5 H 1.077587 3.867083 3.407007 2.078918 0.000000 6 H 2.593800 1.072458 2.066894 2.546717 3.439981 7 C 4.370481 1.508853 2.517868 3.833405 5.362697 8 H 4.980877 2.132276 3.124876 4.370262 5.881919 9 H 4.720923 2.134423 3.293538 4.466962 5.712553 10 C 5.113760 2.530241 2.895158 4.350749 6.152540 11 H 6.160985 3.454731 3.934152 5.397600 7.193351 12 H 5.093130 2.894810 3.135856 4.480566 6.164285 13 C 5.006337 2.846291 2.561069 3.925023 5.953304 14 H 5.853827 3.882346 3.474650 4.745867 6.790305 15 H 5.372987 3.104406 2.940541 4.223979 6.238852 16 C 3.772387 2.482897 1.523448 2.607472 4.659657 17 H 4.117960 3.256731 2.150857 2.803356 4.831877 18 H 3.945558 3.108069 2.137528 2.962046 4.842438 19 C 2.318928 3.813990 2.640268 1.518364 2.508286 20 H 2.667079 4.500941 3.462588 2.176444 2.417948 21 H 3.278542 4.108228 2.819569 2.191750 3.566894 22 C 2.628015 4.572232 3.468374 2.458398 2.776445 23 H 3.653640 5.219612 4.015227 3.263749 3.855654 24 H 2.946682 5.355547 4.341312 3.117276 2.692274 25 C 2.421913 4.143151 3.339102 2.680438 2.911886 26 H 3.052495 3.957371 3.142089 2.963168 3.764328 27 H 3.252779 5.151767 4.415581 3.713864 3.526435 28 C 1.509549 3.346610 3.018755 2.391482 2.187738 29 H 2.172424 4.250605 4.061230 3.323560 2.434433 30 H 2.189864 2.893093 2.870382 2.787432 3.074074 6 7 8 9 10 6 H 0.000000 7 C 2.209468 0.000000 8 H 2.629000 1.090229 0.000000 9 H 2.464542 1.087092 1.738623 0.000000 10 C 3.493843 1.534243 2.154684 2.165311 0.000000 11 H 4.336052 2.163362 2.405790 2.564483 1.085218 12 H 3.800637 2.160354 3.040459 2.426194 1.086484 13 C 3.908239 2.503170 2.858829 3.445647 1.532202 14 H 4.952917 3.454345 3.810129 4.290813 2.165022 15 H 4.069702 2.724144 2.651748 3.758666 2.149359 16 C 3.453986 2.974938 3.538947 3.884838 2.529477 17 H 4.126221 3.853238 4.220086 4.836706 3.443668 18 H 4.030687 3.573432 4.328073 4.304248 2.906363 19 C 4.059737 5.152719 5.661060 5.869735 5.384154 20 H 4.559647 5.904443 6.295932 6.615437 6.288128 21 H 4.572316 5.259720 5.702378 6.103115 5.244075 22 C 4.794054 5.858316 6.580609 6.397323 5.950860 23 H 5.604802 6.365358 7.105660 6.959253 6.203967 24 H 5.404252 6.726414 7.414544 7.215080 6.948898 25 C 4.317171 5.306050 6.195323 5.611657 5.430338 26 H 4.366234 4.885324 5.840629 5.205939 4.743530 27 H 5.253242 6.270458 7.197330 6.476498 6.363929 28 C 3.176500 4.585571 5.432021 4.706164 5.131666 29 H 3.888890 5.454348 6.283212 5.430439 6.093913 30 H 2.815557 3.884145 4.821908 3.850522 4.412041 11 12 13 14 15 11 H 0.000000 12 H 1.747423 0.000000 13 C 2.166171 2.155802 0.000000 14 H 2.482546 2.507236 1.085347 0.000000 15 H 2.497586 3.046342 1.086461 1.745799 0.000000 16 C 3.475369 2.760538 1.537822 2.159358 2.160244 17 H 4.276481 3.782017 2.142850 2.540915 2.385548 18 H 3.850482 2.722056 2.157425 2.391442 3.036058 19 C 6.420491 5.461049 4.614732 5.211112 4.906941 20 H 7.304724 6.445746 5.503882 6.141174 5.650609 21 H 6.216287 5.390349 4.211980 4.658122 4.448953 22 C 7.020591 5.728750 5.363573 5.816220 5.915011 23 H 7.232364 5.924287 5.467910 5.723589 6.075832 24 H 8.026829 6.736706 6.393145 6.881672 6.887087 25 C 6.495186 4.990453 5.236220 5.721199 5.966315 26 H 5.770324 4.187845 4.570216 4.926732 5.423809 27 H 7.406262 5.816068 6.231276 6.643591 7.007945 28 C 6.177053 4.795884 5.266438 5.985899 5.886396 29 H 7.110382 5.710551 6.325998 7.047416 6.938233 30 H 5.405673 3.981963 4.814326 5.532471 5.507825 16 17 18 19 20 16 C 0.000000 17 H 1.081545 0.000000 18 H 1.089004 1.738398 0.000000 19 C 3.120429 2.858250 3.258022 0.000000 20 H 4.070780 3.688948 4.316316 1.084847 0.000000 21 H 2.770030 2.185849 2.941358 1.078677 1.740442 22 C 3.840903 3.814634 3.507680 1.607766 2.216399 23 H 3.981426 3.832921 3.462741 2.224016 2.865790 24 H 4.866312 4.783059 4.588663 2.196943 2.299839 25 C 3.878513 4.269690 3.367270 2.708636 3.459755 26 H 3.336400 3.857013 2.608677 3.102547 4.047267 27 H 4.903704 5.278174 4.284904 3.585888 4.193162 28 C 4.093798 4.668794 3.901099 3.166157 3.752703 29 H 5.176954 5.734793 4.955913 3.970790 4.370304 30 H 3.887295 4.670474 3.676446 3.824088 4.546645 21 22 23 24 25 21 H 0.000000 22 C 2.225484 0.000000 23 H 2.355179 1.085576 0.000000 24 H 2.936846 1.085274 1.741123 0.000000 25 C 3.374897 1.576822 2.167580 2.174194 0.000000 26 H 3.482710 2.183718 2.380457 3.035321 1.084993 27 H 4.251359 2.162191 2.535724 2.359093 1.085351 28 C 4.032773 2.702181 3.587721 3.084099 1.611224 29 H 4.920949 3.320300 4.219831 3.387240 2.227989 30 H 4.536559 3.487290 4.230698 4.046874 2.221385 26 27 28 29 30 26 H 0.000000 27 H 1.743832 0.000000 28 C 2.198867 2.229101 0.000000 29 H 2.970661 2.367113 1.083280 0.000000 30 H 2.315797 2.841044 1.078930 1.747655 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657730 1.120664 -0.796765 2 6 0 1.233330 1.047886 -0.653762 3 6 0 0.490905 -0.043418 -0.495032 4 6 0 -0.902690 0.007065 -0.948255 5 1 0 -2.562923 1.182092 -1.378183 6 1 0 0.793347 1.897301 -1.138607 7 6 0 2.675469 1.180194 -0.230246 8 1 0 3.312959 1.147240 -1.114057 9 1 0 2.834788 2.157983 0.217318 10 6 0 3.105180 0.075006 0.743309 11 1 0 4.184744 0.072573 0.853913 12 1 0 2.682848 0.264231 1.726303 13 6 0 2.614833 -1.280629 0.224216 14 1 0 2.948497 -2.080134 0.878003 15 1 0 3.051020 -1.466760 -0.753277 16 6 0 1.080887 -1.306985 0.118331 17 1 0 0.791182 -2.172944 -0.461260 18 1 0 0.654968 -1.444239 1.111147 19 6 0 -1.843279 -1.184772 -0.963980 20 1 0 -2.487922 -1.190838 -1.836499 21 1 0 -1.343067 -2.139929 -0.932247 22 6 0 -2.738666 -0.979414 0.355498 23 1 0 -2.772164 -1.903152 0.924762 24 1 0 -3.755411 -0.773570 0.036631 25 6 0 -2.291614 0.169599 1.338494 26 1 0 -1.473817 -0.192976 1.952462 27 1 0 -3.125672 0.363368 2.005417 28 6 0 -1.811302 1.542133 0.644596 29 1 0 -2.564341 2.309060 0.779687 30 1 0 -0.900977 1.886720 1.110062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7675983 0.6206544 0.5608065 Standard basis: 3-21G (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 719.3029286936 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 5.27D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 1.2\HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000970 -0.003844 0.005674 Ang= -0.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=56109022. 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(RHF) = -462.198066047 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0013 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 -0.011115303 -0.004346322 -0.002250802 2 6 -0.003506903 -0.001693390 -0.001681917 3 6 0.001574101 0.000480999 0.007120837 4 6 0.005885690 -0.000479980 -0.006344967 5 1 0.006741107 0.005695933 0.007078854 6 1 -0.000621871 0.000691963 -0.002007962 7 6 -0.002921075 -0.002635230 -0.001458731 8 1 0.001266220 0.000327996 0.000241403 9 1 0.001110386 0.000333302 0.000389999 10 6 -0.001067031 -0.001344575 0.003578975 11 1 0.000283919 0.000166073 -0.000759943 12 1 0.001256498 0.000343095 -0.000951488 13 6 -0.002870827 0.002124631 -0.001465460 14 1 0.000993440 -0.000196908 0.000103809 15 1 0.000882416 -0.001177765 -0.000455297 16 6 0.004202225 0.002251345 0.003810794 17 1 0.001551672 0.000957177 -0.002006875 18 1 -0.000490851 -0.000403639 -0.000615714 19 6 -0.004473191 0.006905976 -0.002265578 20 1 0.001096155 -0.003323488 0.001321907 21 1 -0.002384433 0.000973715 0.000322936 22 6 0.003346164 -0.000143317 0.000919296 23 1 -0.000974511 -0.000080100 -0.000754438 24 1 -0.001303025 -0.000715237 -0.001179709 25 6 -0.000050884 0.000429922 0.001457619 26 1 -0.000852676 0.000348838 -0.002511960 27 1 -0.000635917 -0.000760529 -0.000377797 28 6 0.002486066 -0.008643030 0.001383782 29 1 0.000145290 0.001018936 -0.002066386 30 1 0.000447153 0.002893607 0.001424815 ------------------------------------------------------------------- Cartesian Forces: Max 0.011115303 RMS 0.002887969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008145884 RMS 0.001634907 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.52D-02 DEPred=-1.67D-02 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 4.90D-01 DXNew= 5.0454D-01 1.4687D+00 Trust test= 9.13D-01 RLast= 4.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.00519 0.00522 0.00585 0.01218 Eigenvalues --- 0.01258 0.01277 0.01632 0.01677 0.01889 Eigenvalues --- 0.02493 0.02787 0.02913 0.03091 0.03682 Eigenvalues --- 0.04080 0.04248 0.04731 0.04899 0.04976 Eigenvalues --- 0.05075 0.05279 0.05421 0.05758 0.05954 Eigenvalues --- 0.06108 0.06729 0.07204 0.07338 0.07592 Eigenvalues --- 0.07773 0.07895 0.08016 0.08026 0.08802 Eigenvalues --- 0.08928 0.09455 0.09495 0.09550 0.10753 Eigenvalues --- 0.11797 0.12155 0.12435 0.12996 0.15984 Eigenvalues --- 0.16510 0.18680 0.19117 0.19458 0.22055 Eigenvalues --- 0.22223 0.23291 0.24204 0.24813 0.25979 Eigenvalues --- 0.26624 0.27952 0.28110 0.28315 0.31055 Eigenvalues --- 0.31352 0.32097 0.32345 0.32524 0.32606 Eigenvalues --- 0.32721 0.32821 0.32904 0.33006 0.33128 Eigenvalues --- 0.33155 0.33171 0.33228 0.33307 0.33371 Eigenvalues --- 0.33388 0.33458 0.33614 0.34577 0.35149 Eigenvalues --- 0.36441 0.37034 0.45907 0.54197 RFO step: Lambda=-6.75817540D-03 EMin= 3.29932315D-03 Quartic linear search produced a step of 0.13907. Iteration 1 RMS(Cart)= 0.07850112 RMS(Int)= 0.00344370 Iteration 2 RMS(Cart)= 0.00625379 RMS(Int)= 0.00054262 Iteration 3 RMS(Cart)= 0.00003367 RMS(Int)= 0.00054131 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00054131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55857 -0.00038 -0.00584 0.00138 -0.00426 2.55431 R2 2.03634 0.00192 -0.00182 0.00616 0.00435 2.04069 R3 2.85263 0.00065 0.00548 0.00070 0.00637 2.85901 R4 2.51222 0.00386 -0.00524 0.00954 0.00429 2.51651 R5 2.02665 0.00047 -0.00451 0.00238 -0.00213 2.02452 R6 2.85132 -0.00025 0.00305 -0.00052 0.00250 2.85382 R7 2.77093 -0.00032 0.00151 -0.00125 0.00026 2.77119 R8 2.87890 -0.00077 0.00408 -0.00259 0.00149 2.88039 R9 2.86929 -0.00224 0.00434 -0.00811 -0.00344 2.86585 R10 2.06023 -0.00088 -0.00547 -0.00171 -0.00718 2.05305 R11 2.05431 -0.00040 -0.00558 -0.00010 -0.00568 2.04862 R12 2.89930 0.00187 -0.00049 0.00592 0.00543 2.90473 R13 2.05077 -0.00037 -0.00509 -0.00010 -0.00519 2.04557 R14 2.05316 -0.00043 -0.00536 -0.00026 -0.00562 2.04754 R15 2.89544 0.00263 -0.00037 0.00829 0.00792 2.90336 R16 2.05101 -0.00034 -0.00516 0.00002 -0.00514 2.04587 R17 2.05311 -0.00037 -0.00551 -0.00004 -0.00554 2.04757 R18 2.90606 0.00146 0.00059 0.00411 0.00473 2.91079 R19 2.04382 0.00204 -0.00738 0.00825 0.00087 2.04469 R20 2.05792 -0.00074 -0.00561 -0.00123 -0.00683 2.05109 R21 2.05006 -0.00090 -0.00476 -0.00186 -0.00662 2.04344 R22 2.03840 0.00199 -0.00612 0.00765 0.00153 2.03993 R23 3.03824 0.00054 0.00775 0.00017 0.00784 3.04608 R24 2.05144 -0.00061 -0.00450 -0.00100 -0.00551 2.04594 R25 2.05087 -0.00072 -0.00509 -0.00122 -0.00631 2.04456 R26 2.97976 0.00192 0.00368 0.00669 0.01003 2.98979 R27 2.05034 -0.00086 -0.00526 -0.00165 -0.00690 2.04344 R28 2.05102 -0.00048 -0.00437 -0.00059 -0.00496 2.04606 R29 3.04477 0.00029 0.00787 -0.00192 0.00570 3.05048 R30 2.04710 -0.00061 -0.00451 -0.00097 -0.00549 2.04162 R31 2.03888 -0.00095 -0.00622 -0.00172 -0.00795 2.03093 A1 2.04313 -0.00245 -0.01117 -0.04292 -0.05843 1.98470 A2 1.97491 0.00378 0.00222 0.01206 0.01290 1.98781 A3 1.99743 -0.00380 -0.00558 -0.05441 -0.06427 1.93316 A4 2.06580 0.00055 -0.00676 0.00384 -0.00283 2.06297 A5 2.18003 -0.00076 0.00248 -0.00271 -0.00046 2.17957 A6 2.03707 0.00021 0.00426 -0.00125 0.00311 2.04018 A7 2.05511 0.00538 -0.00432 0.02303 0.01864 2.07375 A8 2.10907 0.00205 -0.00312 0.01069 0.00722 2.11629 A9 2.11889 -0.00744 0.00742 -0.03413 -0.02674 2.09215 A10 2.12203 0.00242 -0.00656 0.00739 -0.00012 2.12192 A11 1.87687 0.00369 -0.00072 0.01108 0.00984 1.88671 A12 2.17115 -0.00712 0.00330 -0.04372 -0.04120 2.12995 A13 1.90571 -0.00017 0.00117 -0.00471 -0.00356 1.90215 A14 1.91188 -0.00032 -0.00095 -0.00385 -0.00467 1.90721 A15 1.96345 -0.00069 -0.00001 -0.00882 -0.00901 1.95444 A16 1.84965 0.00039 0.00039 0.00981 0.01015 1.85980 A17 1.90590 0.00005 -0.00161 0.00199 0.00037 1.90627 A18 1.92370 0.00079 0.00102 0.00662 0.00766 1.93136 A19 1.92294 -0.00077 -0.00018 -0.00446 -0.00463 1.91831 A20 1.91748 0.00030 0.00044 0.00066 0.00115 1.91863 A21 1.90999 0.00021 -0.00208 -0.00402 -0.00629 1.90370 A22 1.87011 0.00065 0.00194 0.01067 0.01259 1.88270 A23 1.92933 -0.00001 0.00031 -0.00078 -0.00041 1.92893 A24 1.91369 -0.00037 -0.00031 -0.00181 -0.00213 1.91156 A25 1.92760 0.00051 0.00029 0.00365 0.00398 1.93158 A26 1.90488 -0.00050 -0.00106 -0.00001 -0.00104 1.90384 A27 1.93661 0.00027 -0.00009 -0.00612 -0.00644 1.93017 A28 1.86747 0.00063 0.00172 0.01066 0.01234 1.87981 A29 1.91294 -0.00117 -0.00082 -0.00804 -0.00881 1.90413 A30 1.91302 0.00028 0.00001 0.00049 0.00058 1.91360 A31 1.98209 -0.00172 0.00104 -0.01430 -0.01341 1.96869 A32 1.92260 -0.00079 0.00032 -0.01248 -0.01207 1.91053 A33 1.89666 0.00067 0.00123 0.00397 0.00523 1.90189 A34 1.89421 0.00174 -0.00215 0.01394 0.01174 1.90595 A35 1.90658 0.00014 -0.00158 0.00281 0.00121 1.90780 A36 1.85759 0.00006 0.00117 0.00749 0.00859 1.86618 A37 1.96149 0.00048 -0.00283 -0.00728 -0.01058 1.95091 A38 1.99050 -0.00013 0.00248 -0.00050 0.00205 1.99255 A39 1.80928 -0.00238 0.00251 -0.02074 -0.01814 1.79115 A40 1.86949 0.00103 0.00153 0.02369 0.02533 1.89482 A41 1.90694 -0.00154 -0.00184 -0.01266 -0.01458 1.89236 A42 1.92540 0.00244 -0.00215 0.01578 0.01325 1.93865 A43 1.91650 -0.00100 0.00299 -0.01137 -0.00837 1.90813 A44 1.88057 -0.00084 0.00065 -0.00379 -0.00281 1.87777 A45 2.03398 0.00127 -0.00182 -0.00038 -0.00281 2.03117 A46 1.86143 0.00085 -0.00064 0.01282 0.01207 1.87350 A47 1.87748 0.00020 -0.00098 0.00249 0.00166 1.87914 A48 1.88658 -0.00047 -0.00016 0.00184 0.00186 1.88844 A49 1.89964 -0.00057 0.00186 -0.00641 -0.00465 1.89499 A50 1.87055 -0.00022 -0.00245 0.00590 0.00378 1.87434 A51 2.02281 0.00188 -0.00304 0.00626 0.00290 2.02571 A52 1.86624 0.00097 -0.00068 0.01239 0.01164 1.87788 A53 1.87935 -0.00099 0.00139 -0.00809 -0.00645 1.87290 A54 1.91945 -0.00109 0.00307 -0.00921 -0.00626 1.91320 A55 1.77593 -0.00316 0.00209 -0.02269 -0.02042 1.75551 A56 1.96867 0.00025 -0.00012 -0.00418 -0.00463 1.96404 A57 1.99903 0.00124 -0.00047 0.00720 0.00662 2.00565 A58 1.92001 0.00189 -0.00334 0.00985 0.00633 1.92634 A59 1.91536 -0.00106 -0.00020 -0.01274 -0.01302 1.90234 A60 1.88242 0.00070 0.00175 0.02000 0.02179 1.90422 D1 2.86040 0.00815 0.02647 0.20039 0.22623 3.08663 D2 -0.75516 0.00412 0.01919 0.13882 0.15684 -0.59832 D3 -1.04256 0.00368 0.00450 0.07744 0.08309 -0.95947 D4 1.62506 -0.00034 -0.00279 0.01587 0.01370 1.63876 D5 -0.89038 0.00250 0.00233 0.02159 0.02319 -0.86719 D6 -2.94655 0.00201 0.00509 0.02518 0.02956 -2.91700 D7 1.17452 -0.00017 0.00318 -0.00454 -0.00201 1.17251 D8 1.51042 -0.00135 -0.02122 -0.09382 -0.11444 1.39598 D9 -0.54575 -0.00184 -0.01847 -0.09024 -0.10807 -0.65382 D10 -2.70786 -0.00401 -0.02038 -0.11996 -0.13964 -2.84750 D11 -0.04162 -0.00070 -0.00463 -0.01912 -0.02347 -0.06509 D12 3.08404 -0.00125 -0.00640 -0.04882 -0.05540 3.02865 D13 3.12659 -0.00055 -0.00275 -0.01366 -0.01615 3.11044 D14 -0.03093 -0.00109 -0.00452 -0.04336 -0.04808 -0.07902 D15 1.84596 0.00026 0.00059 0.02237 0.02291 1.86887 D16 -2.41884 0.00045 0.00119 0.02934 0.03047 -2.38837 D17 -0.27289 0.00077 0.00182 0.02896 0.03075 -0.24213 D18 -1.26941 0.00041 0.00251 0.02768 0.03022 -1.23919 D19 0.74897 0.00061 0.00311 0.03465 0.03778 0.78675 D20 2.89493 0.00092 0.00374 0.03427 0.03806 2.93299 D21 -0.66290 -0.00223 -0.00952 -0.11757 -0.12654 -0.78944 D22 3.03428 -0.00111 0.00054 -0.06382 -0.06375 2.97053 D23 2.49472 -0.00177 -0.00772 -0.08814 -0.09539 2.39933 D24 -0.09129 -0.00065 0.00234 -0.03439 -0.03259 -0.12388 D25 -0.22093 0.00061 0.00328 0.02003 0.02328 -0.19765 D26 -2.34969 0.00014 0.00510 0.02128 0.02621 -2.32348 D27 1.90475 0.00012 0.00283 0.01695 0.01965 1.92440 D28 2.90414 0.00017 0.00142 -0.01021 -0.00856 2.89558 D29 0.77539 -0.00030 0.00324 -0.00896 -0.00563 0.76976 D30 -1.25336 -0.00032 0.00097 -0.01330 -0.01219 -1.26555 D31 1.16068 -0.00099 -0.00222 -0.03049 -0.03298 1.12770 D32 -2.99042 0.00066 -0.00045 -0.00492 -0.00585 -2.99627 D33 -0.89629 0.00201 -0.00016 0.00047 -0.00048 -0.89677 D34 -2.47158 -0.00178 -0.01272 -0.07619 -0.08869 -2.56027 D35 -0.33950 -0.00013 -0.01096 -0.05062 -0.06156 -0.40106 D36 1.75463 0.00122 -0.01066 -0.04523 -0.05619 1.69844 D37 2.92661 -0.00033 -0.00018 0.00126 0.00103 2.92764 D38 -1.30014 0.00018 0.00233 0.01204 0.01433 -1.28581 D39 0.80183 0.00004 0.00091 0.00770 0.00851 0.81033 D40 0.80787 0.00030 -0.00054 0.01167 0.01115 0.81902 D41 2.86430 0.00081 0.00198 0.02245 0.02446 2.88876 D42 -1.31691 0.00067 0.00056 0.01811 0.01863 -1.29828 D43 -1.21726 -0.00065 -0.00067 -0.00508 -0.00578 -1.22305 D44 0.83917 -0.00013 0.00185 0.00570 0.00752 0.84669 D45 2.94114 -0.00028 0.00043 0.00136 0.00170 2.94284 D46 3.09724 -0.00031 -0.00081 -0.02098 -0.02177 3.07547 D47 1.04887 -0.00107 -0.00245 -0.03607 -0.03854 1.01032 D48 -1.06101 -0.00126 -0.00170 -0.03280 -0.03453 -1.09554 D49 0.97631 0.00052 0.00059 -0.01228 -0.01167 0.96464 D50 -1.07206 -0.00024 -0.00105 -0.02737 -0.02844 -1.10050 D51 3.10125 -0.00044 -0.00030 -0.02411 -0.02443 3.07682 D52 -1.08166 -0.00005 -0.00178 -0.02379 -0.02556 -1.10722 D53 -3.13004 -0.00081 -0.00341 -0.03888 -0.04233 3.11081 D54 1.04327 -0.00100 -0.00267 -0.03561 -0.03832 1.00495 D55 0.76662 0.00009 0.00066 0.01357 0.01418 0.78080 D56 2.91107 -0.00080 0.00019 -0.00196 -0.00185 2.90921 D57 -1.35353 0.00030 -0.00049 0.01611 0.01563 -1.33790 D58 2.90012 0.00012 0.00041 0.00867 0.00907 2.90919 D59 -1.23862 -0.00078 -0.00005 -0.00686 -0.00696 -1.24558 D60 0.77997 0.00032 -0.00073 0.01121 0.01052 0.79049 D61 -1.33844 0.00036 0.00203 0.01718 0.01920 -1.31924 D62 0.80600 -0.00054 0.00156 0.00165 0.00317 0.80917 D63 2.82459 0.00057 0.00089 0.01971 0.02065 2.84524 D64 -2.28898 -0.00040 -0.00135 -0.00608 -0.00716 -2.29614 D65 1.97329 -0.00042 -0.00249 -0.01319 -0.01551 1.95778 D66 -0.14946 -0.00001 -0.00154 -0.01237 -0.01383 -0.16329 D67 1.89970 0.00108 0.00144 0.01979 0.02115 1.92086 D68 -0.12122 0.00106 0.00030 0.01268 0.01281 -0.10841 D69 -2.24397 0.00147 0.00125 0.01350 0.01449 -2.22948 D70 -0.15107 -0.00068 0.00198 -0.01071 -0.00869 -0.15977 D71 -2.17200 -0.00070 0.00084 -0.01782 -0.01704 -2.18903 D72 1.98844 -0.00029 0.00179 -0.01700 -0.01536 1.97308 D73 -1.40188 0.00046 0.00049 0.04955 0.05032 -1.35156 D74 2.86881 -0.00028 0.00161 0.03519 0.03706 2.90587 D75 0.71855 0.00003 0.00168 0.03831 0.04028 0.75883 D76 0.75783 0.00020 0.00236 0.03622 0.03860 0.79643 D77 -1.25466 -0.00054 0.00348 0.02186 0.02534 -1.22933 D78 2.87827 -0.00023 0.00355 0.02499 0.02855 2.90682 D79 2.76173 0.00106 0.00103 0.05334 0.05448 2.81621 D80 0.74923 0.00032 0.00215 0.03898 0.04122 0.79045 D81 -1.40102 0.00063 0.00221 0.04210 0.04444 -1.35659 D82 -0.22340 -0.00052 -0.00522 -0.03229 -0.03696 -0.26036 D83 1.86746 -0.00109 -0.00570 -0.04492 -0.05044 1.81702 D84 -2.34728 0.00027 -0.00572 -0.02222 -0.02789 -2.37517 D85 1.90784 -0.00075 -0.00376 -0.04263 -0.04602 1.86182 D86 -2.28449 -0.00131 -0.00425 -0.05526 -0.05950 -2.34398 D87 -0.21604 0.00004 -0.00426 -0.03256 -0.03695 -0.25299 D88 -2.34782 -0.00073 -0.00222 -0.03735 -0.03911 -2.38693 D89 -0.25695 -0.00129 -0.00270 -0.04998 -0.05259 -0.30954 D90 1.81149 0.00006 -0.00272 -0.02728 -0.03004 1.78145 Item Value Threshold Converged? Maximum Force 0.008146 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.321879 0.001800 NO RMS Displacement 0.081815 0.001200 NO Predicted change in Energy=-4.288385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.662441 -0.988386 -0.992898 2 6 0 -1.286667 -0.884220 -0.860463 3 6 0 -0.481011 0.106777 -0.483348 4 6 0 0.897561 0.126021 -0.982987 5 1 0 2.636270 -0.842835 -1.436330 6 1 0 -0.913664 -1.599469 -1.565473 7 6 0 -2.714276 -1.059291 -0.400116 8 1 0 -3.382924 -0.808343 -1.218811 9 1 0 -2.889608 -2.103387 -0.166962 10 6 0 -3.041356 -0.170884 0.810869 11 1 0 -4.110600 -0.155739 0.978884 12 1 0 -2.570592 -0.571532 1.700732 13 6 0 -2.517367 1.249242 0.547842 14 1 0 -2.792352 1.914015 1.356881 15 1 0 -2.968896 1.630893 -0.360176 16 6 0 -0.984143 1.242261 0.400299 17 1 0 -0.661927 2.189528 -0.011520 18 1 0 -0.529536 1.153452 1.381886 19 6 0 1.809138 1.321388 -0.782924 20 1 0 2.489476 1.450568 -1.613437 21 1 0 1.287683 2.252045 -0.617848 22 6 0 2.665100 0.898271 0.515759 23 1 0 2.667619 1.716025 1.225287 24 1 0 3.687620 0.744311 0.197438 25 6 0 2.185091 -0.400333 1.281491 26 1 0 1.318287 -0.148498 1.876912 27 1 0 2.977456 -0.686454 1.961631 28 6 0 1.782895 -1.660974 0.356936 29 1 0 2.563252 -2.407809 0.379171 30 1 0 0.872306 -2.092489 0.730639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.953918 0.000000 3 C 2.460368 1.331680 0.000000 4 C 1.351681 2.409658 1.466448 0.000000 5 H 1.079889 3.965195 3.395199 2.041399 0.000000 6 H 2.708797 1.071332 2.066267 2.568490 3.631970 7 C 4.417247 1.510177 2.520737 3.845786 5.454258 8 H 5.053629 2.128018 3.130408 4.387619 6.023222 9 H 4.758839 2.129960 3.284245 4.469766 5.808237 10 C 5.103684 2.526090 2.882266 4.338334 6.143033 11 H 6.157048 3.447967 3.921856 5.386094 7.199001 12 H 5.034678 2.882005 3.097847 4.440385 6.084914 13 C 4.985144 2.837182 2.552514 3.907275 5.905396 14 H 5.812966 3.874766 3.463358 4.720949 6.698670 15 H 5.358194 3.066915 2.920218 4.195477 6.220557 16 C 3.731111 2.490574 1.524237 2.588491 4.563795 17 H 4.057700 3.249451 2.143176 2.762936 4.701427 18 H 3.877091 3.123056 2.139388 2.947006 4.685064 19 C 2.323934 3.801938 2.609561 1.516543 2.407270 20 H 2.649067 4.503051 3.450604 2.164737 2.304911 21 H 3.283519 4.064763 2.783621 2.192145 3.473742 22 C 2.615502 4.548376 3.394509 2.442704 2.615900 23 H 3.639309 5.171848 3.927211 3.246182 3.692283 24 H 2.918988 5.339925 4.271698 3.091944 2.508699 25 C 2.406619 4.107945 3.237269 2.657563 2.790326 26 H 3.009928 3.849713 2.978836 2.903687 3.632734 27 H 3.248026 5.117232 4.309075 3.695518 3.418626 28 C 1.512923 3.392289 2.992706 2.402615 2.147883 29 H 2.169976 4.322024 4.041610 3.324198 2.398024 30 H 2.194069 2.941544 2.853419 2.803380 3.060875 6 7 8 9 10 6 H 0.000000 7 C 2.211799 0.000000 8 H 2.615970 1.086428 0.000000 9 H 2.472675 1.084085 1.739795 0.000000 10 C 3.494986 1.537118 2.154675 2.171118 0.000000 11 H 4.333418 2.160502 2.405259 2.568486 1.082470 12 H 3.803966 2.161508 3.039686 2.436521 1.083510 13 C 3.892701 2.503342 2.846736 3.448135 1.536393 14 H 4.941072 3.454516 3.793969 4.297799 2.169547 15 H 4.013970 2.702502 2.618882 3.740116 2.150115 16 C 3.456104 2.988505 3.546920 3.891779 2.529361 17 H 4.103004 3.862379 4.224762 4.838992 3.451021 18 H 4.051302 3.583971 4.330599 4.309973 2.896405 19 C 4.069084 5.125959 5.628789 5.846940 5.319243 20 H 4.570163 5.903438 6.304244 6.607377 6.252717 21 H 4.536307 5.198849 5.616200 6.051681 5.162596 22 C 4.835058 5.797289 6.519192 6.350657 5.813245 23 H 5.621960 6.269698 6.996794 6.885423 6.026986 24 H 5.456462 6.677898 7.376252 7.176496 6.818577 25 C 4.375546 5.221668 6.117251 5.545356 5.252606 26 H 4.351659 4.719742 5.667475 5.070048 4.488143 27 H 5.330560 6.173545 7.112278 6.400081 6.149484 28 C 3.312230 4.599967 5.467691 4.722551 5.069499 29 H 4.064971 5.502553 6.361513 5.488589 6.049944 30 H 2.950404 3.899958 4.853490 3.867532 4.360705 11 12 13 14 15 11 H 0.000000 12 H 1.750878 0.000000 13 C 2.167524 2.155738 0.000000 14 H 2.482849 2.518999 1.082628 0.000000 15 H 2.507713 3.042477 1.083528 1.749175 0.000000 16 C 3.473312 2.738209 1.540323 2.153119 2.160695 17 H 4.286552 3.768058 2.153992 2.546986 2.399113 18 H 3.834112 2.691309 2.157841 2.387345 3.035327 19 C 6.350526 5.379009 4.527118 5.109176 4.806675 20 H 7.270582 6.377844 5.457118 6.077440 5.603303 21 H 6.122780 5.313632 4.104005 4.545383 4.309373 22 C 6.872811 5.565694 5.194437 5.614535 5.748557 23 H 7.036226 5.735663 5.249848 5.465144 5.855873 24 H 7.888789 6.569365 6.235351 6.685996 6.738410 25 C 6.307703 4.777195 5.037107 5.489701 5.777934 26 H 5.502665 3.915785 4.293291 4.628362 5.152740 27 H 7.175513 5.555367 5.994898 6.357581 6.791169 28 C 6.114396 4.684605 5.195966 5.891801 5.824960 29 H 7.069072 5.610240 6.262201 6.951012 6.889297 30 H 5.351820 3.886893 4.763451 5.465708 5.459696 16 17 18 19 20 16 C 0.000000 17 H 1.082004 0.000000 18 H 1.085388 1.741425 0.000000 19 C 3.034584 2.730365 3.191238 0.000000 20 H 4.020516 3.611584 4.263176 1.081341 0.000000 21 H 2.686537 2.042675 2.916869 1.079484 1.754385 22 C 3.667238 3.607558 3.319788 1.611917 2.206661 23 H 3.773649 3.583263 3.250048 2.219378 2.856668 24 H 4.702603 4.588123 4.399399 2.196092 2.283335 25 C 3.676772 4.060143 3.129460 2.714308 3.449506 26 H 3.068514 3.599137 2.313995 3.078348 4.013880 27 H 4.674608 5.040803 4.002542 3.595689 4.193578 28 C 4.010879 4.575946 3.784026 3.192875 3.750109 29 H 5.089938 5.629380 4.822173 3.978199 4.343156 30 H 3.830938 4.608724 3.595193 3.850076 4.545678 21 22 23 24 25 21 H 0.000000 22 C 2.239429 0.000000 23 H 2.364041 1.082662 0.000000 24 H 2.949178 1.081933 1.743876 0.000000 25 C 3.383479 1.582127 2.171397 2.177837 0.000000 26 H 3.462278 2.182286 2.392021 3.038335 1.081340 27 H 4.259556 2.167825 2.531819 2.379873 1.082727 28 C 4.062899 2.711687 3.597345 3.072265 1.614242 29 H 4.933088 3.310468 4.211035 3.351581 2.233193 30 H 4.567924 3.493556 4.239411 4.032088 2.211387 26 27 28 29 30 26 H 0.000000 27 H 1.746257 0.000000 28 C 2.194031 2.225244 0.000000 29 H 2.982894 2.374618 1.080377 0.000000 30 H 2.300422 2.814948 1.074724 1.755635 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.691071 1.167611 -0.745132 2 6 0 1.260491 1.064173 -0.688435 3 6 0 0.467096 0.008625 -0.516058 4 6 0 -0.920452 0.083266 -0.984684 5 1 0 -2.672256 1.110537 -1.192544 6 1 0 0.870731 1.909113 -1.219394 7 6 0 2.695535 1.150578 -0.226032 8 1 0 3.350048 1.084664 -1.090667 9 1 0 2.869851 2.123162 0.219988 10 6 0 3.049716 0.028870 0.763443 11 1 0 4.121976 -0.011932 0.906048 12 1 0 2.593614 0.227788 1.725938 13 6 0 2.528174 -1.307998 0.214552 14 1 0 2.821617 -2.126511 0.859541 15 1 0 2.964608 -1.484678 -0.761328 16 6 0 0.992445 -1.283663 0.098189 17 1 0 0.667440 -2.125102 -0.499376 18 1 0 0.555804 -1.408778 1.083967 19 6 0 -1.822010 -1.135472 -1.026792 20 1 0 -2.517073 -1.091960 -1.854012 21 1 0 -1.292810 -2.075273 -1.071615 22 6 0 -2.655715 -1.004607 0.346556 23 1 0 -2.640800 -1.954041 0.866662 24 1 0 -3.684777 -0.795899 0.085687 25 6 0 -2.168132 0.106666 1.361672 26 1 0 -1.289081 -0.257759 1.875248 27 1 0 -2.949107 0.235184 2.100496 28 6 0 -1.789728 1.538035 0.718421 29 1 0 -2.573341 2.256212 0.911775 30 1 0 -0.874535 1.888775 1.159370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7461229 0.6374609 0.5783540 Standard basis: 3-21G (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 722.9650486122 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 5.32D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 1.2\HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.015042 -0.003140 0.003173 Ang= -1.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=56109022. 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(RHF) = -462.201278980 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0012 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 -0.004234093 0.005919207 0.000036690 2 6 0.001223381 0.002397342 0.000442153 3 6 -0.003660110 0.000524051 -0.000677010 4 6 0.004103264 -0.005504557 -0.000950216 5 1 0.001566027 -0.002144266 -0.000464936 6 1 0.000449958 -0.001630686 -0.000807118 7 6 0.000994642 0.000971565 -0.000241103 8 1 -0.000974685 0.000157550 -0.001148410 9 1 -0.000064049 -0.001283786 0.001027701 10 6 0.000343869 0.000313252 -0.001000175 11 1 -0.001305946 0.000103297 0.000553401 12 1 0.001030566 -0.000625642 0.000791184 13 6 0.000914391 -0.000224785 0.000573579 14 1 -0.001042834 0.000837752 0.000960790 15 1 -0.000157630 0.000205548 -0.001435240 16 6 -0.000534038 -0.001266072 0.000912977 17 1 -0.000815493 0.000554704 -0.000402244 18 1 0.000005600 0.000387224 0.001024822 19 6 -0.002586963 0.001598570 0.000599489 20 1 0.001084558 -0.000165024 -0.000508677 21 1 0.000998574 -0.000050201 -0.000875713 22 6 -0.000953912 -0.000615469 0.001659142 23 1 0.000299843 0.000758541 0.001285525 24 1 0.001030864 -0.000335577 -0.000830316 25 6 0.001968315 0.000210796 -0.001745361 26 1 -0.001036917 0.000281492 -0.000499427 27 1 0.000636421 -0.000149431 0.001454581 28 6 0.001951589 -0.000210119 0.000311623 29 1 0.000435130 -0.000665087 -0.001156185 30 1 -0.001670321 -0.000350190 0.001108473 ------------------------------------------------------------------- Cartesian Forces: Max 0.005919207 RMS 0.001486268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003756608 RMS 0.000834795 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.21D-03 DEPred=-4.29D-03 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 8.4853D-01 1.5017D+00 Trust test= 7.49D-01 RLast= 5.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.00520 0.00523 0.00598 0.01209 Eigenvalues --- 0.01275 0.01354 0.01679 0.01856 0.02006 Eigenvalues --- 0.02639 0.02952 0.03124 0.03374 0.03768 Eigenvalues --- 0.04156 0.04311 0.04753 0.04924 0.05015 Eigenvalues --- 0.05175 0.05299 0.05504 0.05769 0.06003 Eigenvalues --- 0.06199 0.06683 0.07120 0.07270 0.07371 Eigenvalues --- 0.07688 0.07739 0.07889 0.07940 0.08798 Eigenvalues --- 0.08876 0.09380 0.09405 0.09481 0.10518 Eigenvalues --- 0.11682 0.12075 0.12303 0.12498 0.15999 Eigenvalues --- 0.16278 0.18641 0.19119 0.19267 0.21726 Eigenvalues --- 0.22158 0.23278 0.24269 0.24819 0.26017 Eigenvalues --- 0.27501 0.27934 0.28116 0.28459 0.31089 Eigenvalues --- 0.31601 0.32120 0.32378 0.32523 0.32606 Eigenvalues --- 0.32784 0.32849 0.32910 0.33009 0.33128 Eigenvalues --- 0.33155 0.33173 0.33244 0.33343 0.33387 Eigenvalues --- 0.33416 0.33488 0.33614 0.34647 0.35114 Eigenvalues --- 0.35938 0.37431 0.46175 0.54307 RFO step: Lambda=-7.09750609D-04 EMin= 3.44702349D-03 Quartic linear search produced a step of -0.10750. Iteration 1 RMS(Cart)= 0.02793537 RMS(Int)= 0.00027855 Iteration 2 RMS(Cart)= 0.00047020 RMS(Int)= 0.00005375 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55431 -0.00311 0.00046 -0.00635 -0.00590 2.54840 R2 2.04069 0.00131 -0.00047 0.00425 0.00379 2.04448 R3 2.85901 0.00070 -0.00069 0.00213 0.00141 2.86042 R4 2.51651 -0.00126 -0.00046 -0.00028 -0.00073 2.51578 R5 2.02452 0.00178 0.00023 0.00455 0.00478 2.02930 R6 2.85382 0.00009 -0.00027 0.00100 0.00075 2.85457 R7 2.77119 0.00355 -0.00003 0.00846 0.00843 2.77962 R8 2.88039 0.00174 -0.00016 0.00507 0.00491 2.88530 R9 2.86585 0.00143 0.00037 0.00331 0.00363 2.86948 R10 2.05305 0.00150 0.00077 0.00328 0.00406 2.05711 R11 2.04862 0.00147 0.00061 0.00344 0.00405 2.05268 R12 2.90473 0.00026 -0.00058 0.00156 0.00097 2.90570 R13 2.04557 0.00138 0.00056 0.00320 0.00376 2.04933 R14 2.04754 0.00133 0.00060 0.00304 0.00365 2.05118 R15 2.90336 0.00001 -0.00085 0.00072 -0.00014 2.90323 R16 2.04587 0.00150 0.00055 0.00354 0.00409 2.04996 R17 2.04757 0.00134 0.00060 0.00311 0.00370 2.05127 R18 2.91079 0.00024 -0.00051 0.00093 0.00040 2.91118 R19 2.04469 0.00040 -0.00009 0.00191 0.00182 2.04651 R20 2.05109 0.00090 0.00073 0.00170 0.00244 2.05353 R21 2.04344 0.00105 0.00071 0.00202 0.00274 2.04617 R22 2.03993 -0.00066 -0.00016 -0.00091 -0.00107 2.03886 R23 3.04608 0.00180 -0.00084 0.00807 0.00724 3.05332 R24 2.04594 0.00142 0.00059 0.00317 0.00376 2.04969 R25 2.04456 0.00127 0.00068 0.00270 0.00337 2.04793 R26 2.98979 -0.00060 -0.00108 -0.00045 -0.00147 2.98832 R27 2.04344 0.00062 0.00074 0.00088 0.00162 2.04506 R28 2.04606 0.00142 0.00053 0.00325 0.00379 2.04985 R29 3.05048 0.00045 -0.00061 0.00178 0.00119 3.05167 R30 2.04162 0.00075 0.00059 0.00139 0.00198 2.04359 R31 2.03093 0.00194 0.00085 0.00427 0.00513 2.03606 A1 1.98470 0.00182 0.00628 0.00522 0.01195 1.99665 A2 1.98781 0.00131 -0.00139 0.01085 0.00959 1.99741 A3 1.93316 -0.00226 0.00691 -0.02258 -0.01536 1.91780 A4 2.06297 0.00025 0.00030 0.00204 0.00224 2.06521 A5 2.17957 0.00026 0.00005 0.00059 0.00058 2.18014 A6 2.04018 -0.00050 -0.00033 -0.00193 -0.00237 2.03780 A7 2.07375 -0.00342 -0.00200 -0.00780 -0.00981 2.06394 A8 2.11629 -0.00033 -0.00078 -0.00006 -0.00083 2.11547 A9 2.09215 0.00376 0.00287 0.00815 0.01102 2.10317 A10 2.12192 -0.00110 0.00001 0.00082 0.00089 2.12281 A11 1.88671 0.00013 -0.00106 0.00177 0.00075 1.88745 A12 2.12995 0.00123 0.00443 0.00137 0.00581 2.13576 A13 1.90215 0.00005 0.00038 0.00309 0.00347 1.90562 A14 1.90721 0.00003 0.00050 -0.00254 -0.00208 1.90512 A15 1.95444 0.00016 0.00097 -0.00373 -0.00276 1.95168 A16 1.85980 0.00017 -0.00109 0.00429 0.00322 1.86301 A17 1.90627 0.00009 -0.00004 0.00446 0.00441 1.91068 A18 1.93136 -0.00050 -0.00082 -0.00503 -0.00585 1.92550 A19 1.91831 0.00004 0.00050 0.00346 0.00398 1.92228 A20 1.91863 -0.00011 -0.00012 -0.00385 -0.00398 1.91465 A21 1.90370 0.00006 0.00068 -0.00309 -0.00245 1.90124 A22 1.88270 0.00008 -0.00135 0.00377 0.00242 1.88512 A23 1.92893 -0.00002 0.00004 0.00236 0.00241 1.93134 A24 1.91156 -0.00005 0.00023 -0.00264 -0.00241 1.90915 A25 1.93158 -0.00010 -0.00043 0.00170 0.00130 1.93288 A26 1.90384 0.00013 0.00011 -0.00111 -0.00103 1.90281 A27 1.93017 -0.00041 0.00069 -0.00680 -0.00614 1.92403 A28 1.87981 -0.00003 -0.00133 0.00387 0.00255 1.88236 A29 1.90413 0.00047 0.00095 0.00608 0.00704 1.91117 A30 1.91360 -0.00006 -0.00006 -0.00352 -0.00360 1.91000 A31 1.96869 0.00012 0.00144 -0.00603 -0.00462 1.96406 A32 1.91053 0.00023 0.00130 -0.00250 -0.00125 1.90929 A33 1.90189 0.00049 -0.00056 0.00986 0.00930 1.91119 A34 1.90595 -0.00074 -0.00126 -0.00607 -0.00734 1.89861 A35 1.90780 -0.00030 -0.00013 0.00118 0.00106 1.90886 A36 1.86618 0.00022 -0.00092 0.00414 0.00321 1.86940 A37 1.95091 0.00002 0.00114 -0.00688 -0.00573 1.94518 A38 1.99255 0.00035 -0.00022 0.00936 0.00909 2.00164 A39 1.79115 -0.00001 0.00195 -0.00164 0.00025 1.79140 A40 1.89482 -0.00018 -0.00272 0.00124 -0.00144 1.89337 A41 1.89236 -0.00087 0.00157 -0.01335 -0.01177 1.88059 A42 1.93865 0.00064 -0.00142 0.01011 0.00865 1.94730 A43 1.90813 0.00061 0.00090 0.00513 0.00601 1.91414 A44 1.87777 -0.00050 0.00030 -0.00637 -0.00612 1.87165 A45 2.03117 0.00002 0.00030 -0.00079 -0.00039 2.03078 A46 1.87350 0.00006 -0.00130 0.00342 0.00216 1.87565 A47 1.87914 -0.00017 -0.00018 0.00125 0.00103 1.88017 A48 1.88844 -0.00002 -0.00020 -0.00232 -0.00256 1.88588 A49 1.89499 -0.00010 0.00050 -0.01128 -0.01081 1.88419 A50 1.87434 -0.00017 -0.00041 0.00886 0.00832 1.88266 A51 2.02571 0.00035 -0.00031 0.00395 0.00362 2.02934 A52 1.87788 0.00013 -0.00125 0.00301 0.00183 1.87972 A53 1.87290 -0.00064 0.00069 -0.01266 -0.01203 1.86087 A54 1.91320 0.00042 0.00067 0.00796 0.00855 1.92174 A55 1.75551 -0.00035 0.00220 -0.00615 -0.00396 1.75155 A56 1.96404 -0.00038 0.00050 -0.00738 -0.00683 1.95721 A57 2.00565 0.00017 -0.00071 0.00319 0.00246 2.00811 A58 1.92634 0.00081 -0.00068 0.01120 0.01052 1.93685 A59 1.90234 -0.00033 0.00140 -0.00828 -0.00685 1.89549 A60 1.90422 0.00010 -0.00234 0.00685 0.00452 1.90874 D1 3.08663 -0.00102 -0.02432 0.00783 -0.01650 3.07013 D2 -0.59832 -0.00012 -0.01686 0.01501 -0.00181 -0.60013 D3 -0.95947 -0.00139 -0.00893 -0.00965 -0.01866 -0.97813 D4 1.63876 -0.00048 -0.00147 -0.00247 -0.00396 1.63480 D5 -0.86719 -0.00068 -0.00249 0.00405 0.00162 -0.86557 D6 -2.91700 -0.00126 -0.00318 -0.00237 -0.00547 -2.92247 D7 1.17251 -0.00121 0.00022 -0.00816 -0.00787 1.16464 D8 1.39598 0.00097 0.01230 0.00056 0.01275 1.40874 D9 -0.65382 0.00039 0.01162 -0.00586 0.00566 -0.64816 D10 -2.84750 0.00044 0.01501 -0.01165 0.00326 -2.84424 D11 -0.06509 0.00006 0.00252 -0.00360 -0.00103 -0.06612 D12 3.02865 0.00050 0.00596 0.00362 0.00961 3.03826 D13 3.11044 -0.00043 0.00174 -0.02870 -0.02695 3.08349 D14 -0.07902 0.00002 0.00517 -0.02148 -0.01630 -0.09532 D15 1.86887 0.00040 -0.00246 0.02393 0.02146 1.89033 D16 -2.38837 0.00065 -0.00328 0.02937 0.02609 -2.36228 D17 -0.24213 0.00014 -0.00331 0.01863 0.01535 -0.22679 D18 -1.23919 -0.00010 -0.00325 -0.00094 -0.00416 -1.24336 D19 0.78675 0.00016 -0.00406 0.00450 0.00046 0.78722 D20 2.93299 -0.00035 -0.00409 -0.00623 -0.01028 2.92271 D21 -0.78944 0.00095 0.01360 0.02143 0.03500 -0.75445 D22 2.97053 0.00040 0.00685 0.01317 0.02006 2.99059 D23 2.39933 0.00062 0.01025 0.01454 0.02476 2.42409 D24 -0.12388 0.00007 0.00350 0.00628 0.00982 -0.11406 D25 -0.19765 -0.00026 -0.00250 0.00245 -0.00006 -0.19771 D26 -2.32348 0.00044 -0.00282 0.01607 0.01326 -2.31022 D27 1.92440 -0.00023 -0.00211 0.00691 0.00478 1.92918 D28 2.89558 0.00000 0.00092 0.00931 0.01025 2.90584 D29 0.76976 0.00069 0.00061 0.02293 0.02357 0.79332 D30 -1.26555 0.00003 0.00131 0.01377 0.01509 -1.25046 D31 1.12770 -0.00021 0.00355 -0.01487 -0.01130 1.11640 D32 -2.99627 -0.00016 0.00063 -0.01144 -0.01080 -3.00708 D33 -0.89677 0.00079 0.00005 0.00464 0.00474 -0.89203 D34 -2.56027 -0.00018 0.00953 -0.00786 0.00166 -2.55861 D35 -0.40106 -0.00013 0.00662 -0.00443 0.00216 -0.39890 D36 1.69844 0.00083 0.00604 0.01165 0.01771 1.71615 D37 2.92764 0.00015 -0.00011 0.00609 0.00597 2.93361 D38 -1.28581 0.00020 -0.00154 0.01048 0.00893 -1.27688 D39 0.81033 0.00011 -0.00091 0.00298 0.00207 0.81240 D40 0.81902 -0.00009 -0.00120 0.00160 0.00040 0.81942 D41 2.88876 -0.00003 -0.00263 0.00598 0.00335 2.89211 D42 -1.29828 -0.00012 -0.00200 -0.00152 -0.00351 -1.30179 D43 -1.22305 -0.00006 0.00062 -0.00337 -0.00274 -1.22578 D44 0.84669 -0.00001 -0.00081 0.00101 0.00022 0.84691 D45 2.94284 -0.00010 -0.00018 -0.00649 -0.00664 2.93620 D46 3.07547 -0.00025 0.00234 -0.02526 -0.02292 3.05255 D47 1.01032 -0.00024 0.00414 -0.03032 -0.02618 0.98414 D48 -1.09554 0.00001 0.00371 -0.02100 -0.01729 -1.11284 D49 0.96464 -0.00032 0.00125 -0.02904 -0.02778 0.93686 D50 -1.10050 -0.00031 0.00306 -0.03411 -0.03105 -1.13155 D51 3.07682 -0.00007 0.00263 -0.02479 -0.02215 3.05466 D52 -1.10722 -0.00037 0.00275 -0.03347 -0.03072 -1.13794 D53 3.11081 -0.00036 0.00455 -0.03854 -0.03399 3.07683 D54 1.00495 -0.00012 0.00412 -0.02922 -0.02509 0.97985 D55 0.78080 0.00019 -0.00152 0.01639 0.01485 0.79566 D56 2.90921 0.00004 0.00020 0.00482 0.00505 2.91427 D57 -1.33790 -0.00029 -0.00168 0.00702 0.00535 -1.33255 D58 2.90919 0.00011 -0.00098 0.01815 0.01714 2.92633 D59 -1.24558 -0.00004 0.00075 0.00658 0.00734 -1.23824 D60 0.79049 -0.00037 -0.00113 0.00878 0.00764 0.79812 D61 -1.31924 0.00032 -0.00206 0.02435 0.02226 -1.29698 D62 0.80917 0.00017 -0.00034 0.01278 0.01246 0.82163 D63 2.84524 -0.00016 -0.00222 0.01498 0.01276 2.85800 D64 -2.29614 -0.00030 0.00077 -0.00487 -0.00413 -2.30027 D65 1.95778 -0.00043 0.00167 -0.00814 -0.00647 1.95131 D66 -0.16329 -0.00002 0.00149 0.00036 0.00184 -0.16146 D67 1.92086 0.00006 -0.00227 0.00959 0.00730 1.92815 D68 -0.10841 -0.00007 -0.00138 0.00632 0.00495 -0.10346 D69 -2.22948 0.00034 -0.00156 0.01482 0.01326 -2.21622 D70 -0.15977 0.00044 0.00093 0.01041 0.01135 -0.14841 D71 -2.18903 0.00031 0.00183 0.00714 0.00901 -2.18002 D72 1.97308 0.00072 0.00165 0.01564 0.01732 1.99040 D73 -1.35156 -0.00027 -0.00541 0.02537 0.01992 -1.33164 D74 2.90587 -0.00029 -0.00398 0.02296 0.01898 2.92485 D75 0.75883 -0.00095 -0.00433 0.00282 -0.00153 0.75730 D76 0.79643 0.00041 -0.00415 0.03258 0.02841 0.82484 D77 -1.22933 0.00040 -0.00272 0.03017 0.02748 -1.20185 D78 2.90682 -0.00027 -0.00307 0.01003 0.00696 2.91379 D79 2.81621 0.00038 -0.00586 0.03605 0.03015 2.84636 D80 0.79045 0.00037 -0.00443 0.03364 0.02922 0.81967 D81 -1.35659 -0.00030 -0.00478 0.01350 0.00871 -1.34788 D82 -0.26036 0.00005 0.00397 -0.00780 -0.00387 -0.26423 D83 1.81702 -0.00023 0.00542 -0.01481 -0.00942 1.80761 D84 -2.37517 0.00018 0.00300 -0.00474 -0.00176 -2.37693 D85 1.86182 -0.00034 0.00495 -0.02950 -0.02456 1.83726 D86 -2.34398 -0.00062 0.00640 -0.03651 -0.03010 -2.37409 D87 -0.25299 -0.00021 0.00397 -0.02644 -0.02245 -0.27544 D88 -2.38693 -0.00032 0.00420 -0.02877 -0.02462 -2.41155 D89 -0.30954 -0.00060 0.00565 -0.03578 -0.03017 -0.33970 D90 1.78145 -0.00018 0.00323 -0.02571 -0.02251 1.75894 Item Value Threshold Converged? Maximum Force 0.003757 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.105228 0.001800 NO RMS Displacement 0.027956 0.001200 NO Predicted change in Energy=-4.103817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647881 -0.974480 -0.995310 2 6 0 -1.282551 -0.868336 -0.856230 3 6 0 -0.490047 0.133530 -0.481336 4 6 0 0.896733 0.145260 -0.971520 5 1 0 2.624984 -0.847779 -1.442197 6 1 0 -0.896048 -1.591850 -1.549279 7 6 0 -2.704508 -1.067889 -0.387137 8 1 0 -3.385948 -0.846183 -1.206576 9 1 0 -2.852122 -2.113243 -0.131522 10 6 0 -3.040666 -0.171307 0.815961 11 1 0 -4.109661 -0.176544 0.998368 12 1 0 -2.546712 -0.551163 1.704722 13 6 0 -2.546919 1.254779 0.528253 14 1 0 -2.848036 1.932688 1.319798 15 1 0 -2.994150 1.604101 -0.397080 16 6 0 -1.012346 1.270452 0.393787 17 1 0 -0.709201 2.219476 -0.030800 18 1 0 -0.563346 1.203957 1.381131 19 6 0 1.822201 1.331145 -0.764367 20 1 0 2.505965 1.449743 -1.595531 21 1 0 1.319630 2.271272 -0.598093 22 6 0 2.687071 0.883676 0.524977 23 1 0 2.710184 1.692188 1.247642 24 1 0 3.703932 0.719201 0.188245 25 6 0 2.202854 -0.420474 1.276903 26 1 0 1.330432 -0.163044 1.863216 27 1 0 2.986624 -0.718228 1.965155 28 6 0 1.780147 -1.668519 0.343350 29 1 0 2.552711 -2.425196 0.335543 30 1 0 0.868188 -2.093081 0.729290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.935650 0.000000 3 C 2.462232 1.331294 0.000000 4 C 1.348557 2.406232 1.470910 0.000000 5 H 1.081892 3.951280 3.404355 2.048051 0.000000 6 H 2.675743 1.073860 2.069366 2.562308 3.600385 7 C 4.395667 1.510572 2.521134 3.844759 5.437378 8 H 5.039893 2.132489 3.141983 4.402223 6.015548 9 H 4.721539 2.130386 3.278682 4.456495 5.772171 10 C 5.090016 2.524488 2.877771 4.335714 6.136488 11 H 6.144977 3.451182 3.922662 5.389619 7.194606 12 H 5.006394 2.873531 3.078559 4.416401 6.061149 13 C 4.988705 2.832496 2.550920 3.916515 5.920473 14 H 5.833062 3.877058 3.470038 4.740077 6.731535 15 H 5.343726 3.041929 2.905204 4.194898 6.219216 16 C 3.747815 2.491981 1.526836 2.602826 4.592157 17 H 4.085030 3.247252 2.145270 2.786818 4.745196 18 H 3.909294 3.133279 2.149412 2.964395 4.727182 19 C 2.323710 3.806001 2.619328 1.518462 2.419013 20 H 2.640725 4.502545 3.456867 2.163491 2.305707 21 H 3.286401 4.085966 2.803302 2.199594 3.484959 22 C 2.616091 4.553590 3.416060 2.447463 2.621367 23 H 3.642861 5.188882 3.957304 3.256727 3.700530 24 H 2.914911 5.336312 4.287285 3.091089 2.505573 25 C 2.403720 4.110826 3.263440 2.661093 2.784652 26 H 2.988372 3.836731 2.983122 2.884246 3.615312 27 H 3.259179 5.119434 4.335671 3.706388 3.428937 28 C 1.513669 3.385174 3.013514 2.408132 2.139051 29 H 2.166671 4.307363 4.058663 3.325345 2.377778 30 H 2.198507 2.939312 2.875450 2.811359 3.058179 6 7 8 9 10 6 H 0.000000 7 C 2.212609 0.000000 8 H 2.621653 1.088575 0.000000 9 H 2.471459 1.086229 1.745323 0.000000 10 C 3.494523 1.537630 2.159939 2.168961 0.000000 11 H 4.338307 2.165312 2.415359 2.570770 1.084458 12 H 3.794239 2.160505 3.044177 2.430054 1.085439 13 C 3.891633 2.501511 2.850902 3.445580 1.536321 14 H 4.946133 3.455096 3.793948 4.298361 2.172039 15 H 3.992956 2.687661 2.610112 3.729523 2.150746 16 C 3.461475 2.990166 3.560238 3.887174 2.524081 17 H 4.106933 3.861993 4.236235 4.834740 3.445080 18 H 4.063808 3.587845 4.343545 4.304699 2.889270 19 C 4.068030 5.136999 5.662254 5.840685 5.329378 20 H 4.563674 5.911659 6.335392 6.599037 6.261646 21 H 4.553866 5.233372 5.677256 6.070022 5.194027 22 C 4.823848 5.806004 6.547691 6.332075 5.831349 23 H 5.622507 6.293601 7.044809 6.879146 6.060630 24 H 5.433210 6.677788 7.393399 7.148904 6.832030 25 C 4.354610 5.222105 6.130547 5.513793 5.269635 26 H 4.317849 4.707820 5.668733 5.027525 4.494809 27 H 5.309388 6.168023 7.119404 6.358700 6.160194 28 C 3.278710 4.583284 5.455918 4.677734 5.070034 29 H 4.017581 5.477490 6.335541 5.433938 6.049519 30 H 2.925002 3.880926 4.837355 3.818653 4.356589 11 12 13 14 15 11 H 0.000000 12 H 1.755586 0.000000 13 C 2.170681 2.155344 0.000000 14 H 2.478684 2.531498 1.084793 0.000000 15 H 2.522368 3.043508 1.085487 1.754135 0.000000 16 C 3.471696 2.718660 1.540533 2.160049 2.159708 17 H 4.285233 3.750323 2.149508 2.545776 2.394543 18 H 3.824740 2.668127 2.159756 2.398879 3.038249 19 C 6.369250 5.359747 4.556962 5.149438 4.838041 20 H 7.289693 6.358053 5.484533 6.115366 5.631285 21 H 6.165848 5.312033 4.153566 4.600259 4.369693 22 C 6.895196 5.553652 5.247131 5.689427 5.800472 23 H 7.075633 5.733804 5.324094 5.563889 5.937364 24 H 7.906383 6.556225 6.282960 6.758791 6.781589 25 C 6.323364 4.770586 5.091885 5.572316 5.823227 26 H 5.508425 3.899744 4.338916 4.706059 5.189773 27 H 7.182294 5.541980 6.047936 6.441048 6.836886 28 C 6.111045 4.671566 5.225261 5.944932 5.835425 29 H 7.062787 5.602746 6.291707 7.009135 6.894899 30 H 5.340833 3.871760 4.786600 5.510521 5.464021 16 17 18 19 20 16 C 0.000000 17 H 1.082967 0.000000 18 H 1.086679 1.745309 0.000000 19 C 3.062623 2.781232 3.210946 0.000000 20 H 4.045743 3.657617 4.282709 1.082789 0.000000 21 H 2.724624 2.107288 2.932932 1.078917 1.754190 22 C 3.721894 3.691601 3.376506 1.615747 2.202223 23 H 3.842416 3.688448 3.312429 2.228687 2.860789 24 H 4.752831 4.666321 4.457312 2.196101 2.269510 25 C 3.738534 4.142402 3.209595 2.716588 3.440997 26 H 3.114922 3.663850 2.384846 3.062454 3.993230 27 H 4.734533 5.125726 4.078990 3.606397 4.196381 28 C 4.054394 4.631776 3.849684 3.197935 3.742944 29 H 5.135254 5.687465 4.896306 3.981651 4.329710 30 H 3.868117 4.654465 3.653032 3.855707 4.542984 21 22 23 24 25 21 H 0.000000 22 C 2.248690 0.000000 23 H 2.382376 1.084652 0.000000 24 H 2.951635 1.083719 1.748302 0.000000 25 C 3.397233 1.581349 2.172920 2.176527 0.000000 26 H 3.461799 2.174161 2.392600 3.036015 1.082199 27 H 4.276239 2.174843 2.530089 2.395442 1.084731 28 C 4.076806 2.714627 3.602369 3.070214 1.614875 29 H 4.944590 3.317012 4.220138 3.351751 2.242201 30 H 4.584029 3.494447 4.241450 4.030273 2.208807 26 27 28 29 30 26 H 0.000000 27 H 1.749741 0.000000 28 C 2.186022 2.233583 0.000000 29 H 2.990833 2.399511 1.081423 0.000000 30 H 2.285716 2.811645 1.077437 1.761520 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680637 1.139610 -0.772429 2 6 0 1.252664 1.044202 -0.703983 3 6 0 0.475998 -0.021144 -0.519126 4 6 0 -0.919310 0.045991 -0.979760 5 1 0 -2.664549 1.090554 -1.219646 6 1 0 0.847236 1.884194 -1.236164 7 6 0 2.681098 1.165812 -0.227939 8 1 0 3.349453 1.116499 -1.085764 9 1 0 2.824089 2.142977 0.224383 10 6 0 3.046998 0.056012 0.771444 11 1 0 4.119045 0.038642 0.934115 12 1 0 2.565953 0.249201 1.725096 13 6 0 2.560727 -1.292519 0.218915 14 1 0 2.882174 -2.108036 0.857961 15 1 0 2.994124 -1.449202 -0.763887 16 6 0 1.024161 -1.300422 0.108723 17 1 0 0.721746 -2.152065 -0.487990 18 1 0 0.592624 -1.433229 1.097161 19 6 0 -1.830336 -1.168743 -0.993170 20 1 0 -2.528030 -1.131333 -1.820368 21 1 0 -1.316531 -2.117032 -1.021713 22 6 0 -2.675533 -0.991891 0.372481 23 1 0 -2.678348 -1.926024 0.923714 24 1 0 -3.699765 -0.777349 0.090759 25 6 0 -2.189269 0.146414 1.356591 26 1 0 -1.304084 -0.209725 1.867244 27 1 0 -2.962991 0.294641 2.102262 28 6 0 -1.794663 1.557616 0.677904 29 1 0 -2.573901 2.291790 0.830389 30 1 0 -0.879625 1.909880 1.124541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7444589 0.6343164 0.5745972 Standard basis: 3-21G (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 721.8275876734 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 5.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 1.2\HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009881 0.000463 -0.001566 Ang= 1.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=56109022. 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(RHF) = -462.201655669 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0014 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 -0.000420814 0.001572971 0.000397280 2 6 0.000471106 -0.000310324 0.000434272 3 6 -0.000429870 -0.000543581 0.000486468 4 6 0.000505164 -0.000059656 -0.000226296 5 1 -0.000131932 -0.000193203 -0.000486284 6 1 -0.000254437 0.000317945 -0.000119118 7 6 -0.000117792 0.000251883 -0.000357731 8 1 -0.000098620 -0.000213266 0.000259011 9 1 0.000086907 -0.000047748 -0.000027565 10 6 -0.000450352 0.000187695 -0.000299143 11 1 0.000172496 -0.000149075 0.000163807 12 1 -0.000048395 -0.000105198 -0.000021862 13 6 0.000020074 -0.000147680 0.000322596 14 1 0.000001435 -0.000008895 -0.000273765 15 1 0.000074745 0.000084338 0.000042547 16 6 0.000270007 -0.000038003 -0.000428718 17 1 0.000444032 0.000210009 -0.000163954 18 1 0.000155885 -0.000108830 -0.000144605 19 6 -0.000311454 -0.000407959 -0.000176871 20 1 0.000057387 0.000140371 -0.000181877 21 1 -0.000137466 -0.000051084 0.000194260 22 6 0.000878180 -0.000683122 0.000629135 23 1 0.000012790 -0.000243416 0.000045431 24 1 0.000125868 0.000468689 -0.000072885 25 6 -0.000316468 0.000638044 -0.000702946 26 1 -0.000472615 -0.000047604 0.000224388 27 1 -0.000137726 0.000207784 -0.000060130 28 6 -0.000042890 -0.000625898 0.000379765 29 1 -0.000101717 0.000126042 -0.000042178 30 1 0.000196473 -0.000221228 0.000206967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572971 RMS 0.000345720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001251969 RMS 0.000223907 Search for a local minimum. Step number 4 out of a maximum of 180 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 2 3 4 DE= -3.77D-04 DEPred=-4.10D-04 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.4270D+00 4.9782D-01 Trust test= 9.18D-01 RLast= 1.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00332 0.00493 0.00522 0.00610 0.01178 Eigenvalues --- 0.01298 0.01368 0.01664 0.01848 0.02092 Eigenvalues --- 0.02679 0.02960 0.03138 0.03349 0.03763 Eigenvalues --- 0.04208 0.04357 0.04760 0.04946 0.05056 Eigenvalues --- 0.05183 0.05323 0.05512 0.05788 0.06046 Eigenvalues --- 0.06226 0.06653 0.07137 0.07243 0.07328 Eigenvalues --- 0.07663 0.07747 0.07878 0.07897 0.08824 Eigenvalues --- 0.08871 0.09327 0.09366 0.09551 0.10747 Eigenvalues --- 0.11560 0.12049 0.12242 0.12479 0.16010 Eigenvalues --- 0.16251 0.18598 0.19110 0.19284 0.21744 Eigenvalues --- 0.22228 0.23253 0.24390 0.24788 0.25925 Eigenvalues --- 0.27695 0.27972 0.28097 0.28865 0.31168 Eigenvalues --- 0.31886 0.32166 0.32484 0.32522 0.32561 Eigenvalues --- 0.32732 0.32842 0.32905 0.33010 0.33039 Eigenvalues --- 0.33154 0.33174 0.33267 0.33324 0.33387 Eigenvalues --- 0.33431 0.33596 0.33815 0.34988 0.35072 Eigenvalues --- 0.35638 0.38602 0.45448 0.54272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.13503961D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94669 0.05331 Iteration 1 RMS(Cart)= 0.00958120 RMS(Int)= 0.00005075 Iteration 2 RMS(Cart)= 0.00007011 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54840 -0.00110 0.00031 -0.00301 -0.00269 2.54571 R2 2.04448 0.00006 -0.00020 0.00072 0.00052 2.04500 R3 2.86042 0.00048 -0.00008 0.00200 0.00192 2.86234 R4 2.51578 -0.00015 0.00004 -0.00049 -0.00045 2.51533 R5 2.02930 -0.00023 -0.00025 0.00010 -0.00015 2.02915 R6 2.85457 0.00009 -0.00004 0.00049 0.00045 2.85502 R7 2.77962 -0.00032 -0.00045 0.00062 0.00018 2.77979 R8 2.88530 -0.00080 -0.00026 -0.00155 -0.00181 2.88349 R9 2.86948 -0.00024 -0.00019 0.00047 0.00028 2.86976 R10 2.05711 -0.00018 -0.00022 0.00010 -0.00011 2.05700 R11 2.05268 0.00003 -0.00022 0.00068 0.00047 2.05314 R12 2.90570 0.00003 -0.00005 0.00020 0.00015 2.90585 R13 2.04933 -0.00014 -0.00020 0.00016 -0.00004 2.04929 R14 2.05118 0.00000 -0.00019 0.00053 0.00034 2.05152 R15 2.90323 0.00024 0.00001 0.00079 0.00080 2.90402 R16 2.04996 -0.00021 -0.00022 0.00003 -0.00019 2.04977 R17 2.05127 -0.00004 -0.00020 0.00043 0.00023 2.05151 R18 2.91118 0.00019 -0.00002 0.00054 0.00052 2.91170 R19 2.04651 0.00037 -0.00010 0.00122 0.00112 2.04763 R20 2.05353 -0.00006 -0.00013 0.00017 0.00004 2.05356 R21 2.04617 0.00019 -0.00015 0.00095 0.00080 2.04698 R22 2.03886 0.00005 0.00006 -0.00018 -0.00012 2.03874 R23 3.05332 0.00034 -0.00039 0.00238 0.00200 3.05532 R24 2.04969 -0.00015 -0.00020 0.00015 -0.00005 2.04964 R25 2.04793 0.00007 -0.00018 0.00070 0.00052 2.04845 R26 2.98832 -0.00037 0.00008 -0.00218 -0.00210 2.98621 R27 2.04506 0.00049 -0.00009 0.00161 0.00152 2.04658 R28 2.04985 -0.00019 -0.00020 0.00003 -0.00017 2.04967 R29 3.05167 -0.00001 -0.00006 -0.00001 -0.00008 3.05159 R30 2.04359 -0.00016 -0.00011 -0.00017 -0.00028 2.04332 R31 2.03606 0.00000 -0.00027 0.00077 0.00050 2.03656 A1 1.99665 -0.00006 -0.00064 0.00243 0.00180 1.99845 A2 1.99741 -0.00003 -0.00051 0.00338 0.00283 2.00024 A3 1.91780 0.00031 0.00082 0.00089 0.00170 1.91950 A4 2.06521 0.00011 -0.00012 0.00061 0.00049 2.06570 A5 2.18014 -0.00008 -0.00003 0.00004 0.00001 2.18016 A6 2.03780 -0.00002 0.00013 -0.00068 -0.00056 2.03725 A7 2.06394 0.00084 0.00052 0.00114 0.00165 2.06559 A8 2.11547 0.00041 0.00004 0.00133 0.00138 2.11684 A9 2.10317 -0.00125 -0.00059 -0.00265 -0.00324 2.09993 A10 2.12281 0.00002 -0.00005 -0.00073 -0.00079 2.12202 A11 1.88745 0.00029 -0.00004 0.00001 -0.00002 1.88744 A12 2.13576 -0.00039 -0.00031 -0.00100 -0.00132 2.13443 A13 1.90562 0.00020 -0.00019 0.00324 0.00306 1.90867 A14 1.90512 -0.00005 0.00011 -0.00172 -0.00161 1.90352 A15 1.95168 -0.00013 0.00015 -0.00065 -0.00050 1.95118 A16 1.86301 -0.00007 -0.00017 -0.00044 -0.00061 1.86240 A17 1.91068 -0.00007 -0.00024 0.00047 0.00024 1.91092 A18 1.92550 0.00011 0.00031 -0.00085 -0.00054 1.92497 A19 1.92228 0.00000 -0.00021 0.00151 0.00130 1.92358 A20 1.91465 -0.00004 0.00021 -0.00232 -0.00210 1.91254 A21 1.90124 -0.00003 0.00013 0.00017 0.00030 1.90154 A22 1.88512 -0.00008 -0.00013 -0.00103 -0.00115 1.88396 A23 1.93134 0.00016 -0.00013 0.00228 0.00214 1.93348 A24 1.90915 -0.00001 0.00013 -0.00068 -0.00055 1.90860 A25 1.93288 0.00008 -0.00007 0.00124 0.00116 1.93404 A26 1.90281 0.00001 0.00005 -0.00011 -0.00006 1.90275 A27 1.92403 0.00003 0.00033 -0.00012 0.00021 1.92423 A28 1.88236 -0.00006 -0.00014 -0.00084 -0.00098 1.88138 A29 1.91117 -0.00002 -0.00038 0.00165 0.00127 1.91244 A30 1.91000 -0.00005 0.00019 -0.00188 -0.00168 1.90831 A31 1.96406 -0.00015 0.00025 -0.00146 -0.00121 1.96286 A32 1.90929 -0.00011 0.00007 -0.00140 -0.00133 1.90796 A33 1.91119 -0.00014 -0.00050 -0.00028 -0.00077 1.91042 A34 1.89861 0.00030 0.00039 0.00155 0.00194 1.90055 A35 1.90886 0.00019 -0.00006 0.00159 0.00153 1.91039 A36 1.86940 -0.00008 -0.00017 0.00007 -0.00010 1.86930 A37 1.94518 0.00005 0.00031 0.00100 0.00131 1.94649 A38 2.00164 -0.00012 -0.00048 -0.00040 -0.00089 2.00075 A39 1.79140 0.00009 -0.00001 -0.00060 -0.00062 1.79078 A40 1.89337 0.00004 0.00008 0.00028 0.00035 1.89372 A41 1.88059 0.00012 0.00063 0.00059 0.00122 1.88181 A42 1.94730 -0.00016 -0.00046 -0.00085 -0.00131 1.94600 A43 1.91414 0.00027 -0.00032 0.00110 0.00077 1.91491 A44 1.87165 -0.00002 0.00033 0.00104 0.00138 1.87303 A45 2.03078 -0.00050 0.00002 -0.00487 -0.00488 2.02590 A46 1.87565 -0.00016 -0.00012 -0.00047 -0.00059 1.87507 A47 1.88017 -0.00010 -0.00005 -0.00233 -0.00238 1.87779 A48 1.88588 0.00053 0.00014 0.00591 0.00606 1.89194 A49 1.88419 0.00014 0.00058 0.00006 0.00065 1.88484 A50 1.88266 -0.00040 -0.00044 -0.00030 -0.00073 1.88193 A51 2.02934 0.00047 -0.00019 0.00076 0.00052 2.02985 A52 1.87972 0.00006 -0.00010 -0.00002 -0.00013 1.87958 A53 1.86087 -0.00029 0.00064 -0.00271 -0.00205 1.85882 A54 1.92174 0.00001 -0.00046 0.00211 0.00167 1.92342 A55 1.75155 -0.00031 0.00021 -0.00245 -0.00229 1.74926 A56 1.95721 0.00012 0.00036 -0.00095 -0.00057 1.95664 A57 2.00811 0.00017 -0.00013 0.00270 0.00258 2.01068 A58 1.93685 0.00017 -0.00056 0.00316 0.00261 1.93946 A59 1.89549 -0.00003 0.00037 -0.00230 -0.00191 1.89358 A60 1.90874 -0.00013 -0.00024 -0.00021 -0.00045 1.90828 D1 3.07013 -0.00010 0.00088 -0.00574 -0.00486 3.06527 D2 -0.60013 -0.00035 0.00010 -0.00904 -0.00895 -0.60908 D3 -0.97813 0.00026 0.00099 0.00097 0.00195 -0.97618 D4 1.63480 0.00002 0.00021 -0.00233 -0.00215 1.63265 D5 -0.86557 0.00008 -0.00009 0.01302 0.01293 -0.85264 D6 -2.92247 0.00000 0.00029 0.01112 0.01142 -2.91105 D7 1.16464 -0.00007 0.00042 0.00997 0.01038 1.17502 D8 1.40874 0.00025 -0.00068 0.02013 0.01944 1.42818 D9 -0.64816 0.00017 -0.00030 0.01823 0.01793 -0.63023 D10 -2.84424 0.00010 -0.00017 0.01708 0.01689 -2.82734 D11 -0.06612 -0.00006 0.00006 -0.00236 -0.00231 -0.06843 D12 3.03826 -0.00020 -0.00051 -0.00799 -0.00851 3.02975 D13 3.08349 0.00012 0.00144 0.00252 0.00396 3.08745 D14 -0.09532 -0.00002 0.00087 -0.00311 -0.00224 -0.09756 D15 1.89033 -0.00006 -0.00114 0.00626 0.00512 1.89546 D16 -2.36228 -0.00006 -0.00139 0.00658 0.00519 -2.35709 D17 -0.22679 -0.00003 -0.00082 0.00389 0.00307 -0.22372 D18 -1.24336 0.00012 0.00022 0.01107 0.01129 -1.23207 D19 0.78722 0.00012 -0.00002 0.01139 0.01136 0.79858 D20 2.92271 0.00014 0.00055 0.00869 0.00924 2.93194 D21 -0.75445 -0.00005 -0.00187 0.00203 0.00016 -0.75428 D22 2.99059 0.00000 -0.00107 0.00548 0.00442 2.99501 D23 2.42409 0.00005 -0.00132 0.00753 0.00620 2.43029 D24 -0.11406 0.00011 -0.00052 0.01098 0.01046 -0.10360 D25 -0.19771 0.00007 0.00000 0.00022 0.00022 -0.19748 D26 -2.31022 -0.00014 -0.00071 0.00019 -0.00051 -2.31074 D27 1.92918 0.00011 -0.00025 0.00107 0.00082 1.92999 D28 2.90584 -0.00003 -0.00055 -0.00545 -0.00599 2.89984 D29 0.79332 -0.00024 -0.00126 -0.00548 -0.00673 0.78659 D30 -1.25046 0.00001 -0.00080 -0.00460 -0.00540 -1.25587 D31 1.11640 0.00011 0.00060 -0.00212 -0.00152 1.11488 D32 -3.00708 0.00011 0.00058 -0.00125 -0.00066 -3.00774 D33 -0.89203 -0.00010 -0.00025 -0.00291 -0.00316 -0.89519 D34 -2.55861 0.00001 -0.00009 -0.00536 -0.00545 -2.56406 D35 -0.39890 0.00001 -0.00012 -0.00448 -0.00459 -0.40350 D36 1.71615 -0.00019 -0.00094 -0.00614 -0.00709 1.70906 D37 2.93361 0.00012 -0.00032 0.00190 0.00159 2.93520 D38 -1.27688 0.00000 -0.00048 0.00014 -0.00033 -1.27722 D39 0.81240 -0.00006 -0.00011 -0.00197 -0.00208 0.81032 D40 0.81942 -0.00001 -0.00002 -0.00208 -0.00210 0.81732 D41 2.89211 -0.00013 -0.00018 -0.00384 -0.00402 2.88809 D42 -1.30179 -0.00019 0.00019 -0.00595 -0.00576 -1.30756 D43 -1.22578 0.00005 0.00015 -0.00132 -0.00118 -1.22696 D44 0.84691 -0.00007 -0.00001 -0.00309 -0.00310 0.84382 D45 2.93620 -0.00012 0.00035 -0.00520 -0.00484 2.93135 D46 3.05255 0.00000 0.00122 -0.00399 -0.00277 3.04978 D47 0.98414 0.00001 0.00140 -0.00363 -0.00223 0.98190 D48 -1.11284 0.00004 0.00092 -0.00118 -0.00025 -1.11309 D49 0.93686 -0.00008 0.00148 -0.00741 -0.00593 0.93093 D50 -1.13155 -0.00006 0.00166 -0.00705 -0.00539 -1.13694 D51 3.05466 -0.00003 0.00118 -0.00460 -0.00341 3.05125 D52 -1.13794 -0.00007 0.00164 -0.00711 -0.00548 -1.14342 D53 3.07683 -0.00006 0.00181 -0.00675 -0.00494 3.07189 D54 0.97985 -0.00003 0.00134 -0.00430 -0.00296 0.97689 D55 0.79566 -0.00009 -0.00079 0.00150 0.00071 0.79636 D56 2.91427 -0.00012 -0.00027 -0.00014 -0.00041 2.91385 D57 -1.33255 0.00005 -0.00029 0.00170 0.00142 -1.33113 D58 2.92633 0.00001 -0.00091 0.00405 0.00314 2.92947 D59 -1.23824 -0.00002 -0.00039 0.00241 0.00201 -1.23623 D60 0.79812 0.00016 -0.00041 0.00425 0.00385 0.80197 D61 -1.29698 -0.00010 -0.00119 0.00289 0.00171 -1.29527 D62 0.82163 -0.00013 -0.00066 0.00125 0.00059 0.82221 D63 2.85800 0.00005 -0.00068 0.00310 0.00242 2.86041 D64 -2.30027 0.00018 0.00022 0.00384 0.00407 -2.29620 D65 1.95131 0.00024 0.00035 0.00325 0.00360 1.95490 D66 -0.16146 -0.00010 -0.00010 -0.00200 -0.00208 -0.16354 D67 1.92815 0.00003 -0.00039 0.00275 0.00236 1.93052 D68 -0.10346 0.00009 -0.00026 0.00216 0.00189 -0.10156 D69 -2.21622 -0.00025 -0.00071 -0.00309 -0.00379 -2.22000 D70 -0.14841 0.00001 -0.00061 0.00254 0.00193 -0.14648 D71 -2.18002 0.00006 -0.00048 0.00194 0.00146 -2.17856 D72 1.99040 -0.00027 -0.00092 -0.00330 -0.00422 1.98618 D73 -1.33164 0.00002 -0.00106 0.01752 0.01646 -1.31519 D74 2.92485 0.00009 -0.00101 0.01767 0.01665 2.94150 D75 0.75730 0.00006 0.00008 0.01456 0.01464 0.77194 D76 0.82484 -0.00005 -0.00151 0.01362 0.01212 0.83696 D77 -1.20185 0.00001 -0.00146 0.01378 0.01231 -1.18954 D78 2.91379 -0.00002 -0.00037 0.01067 0.01030 2.92409 D79 2.84636 -0.00002 -0.00161 0.01490 0.01330 2.85966 D80 0.81967 0.00005 -0.00156 0.01505 0.01349 0.83316 D81 -1.34788 0.00002 -0.00046 0.01194 0.01148 -1.33639 D82 -0.26423 -0.00026 0.00021 -0.01902 -0.01881 -0.28304 D83 1.80761 -0.00022 0.00050 -0.02010 -0.01960 1.78800 D84 -2.37693 -0.00029 0.00009 -0.01989 -0.01979 -2.39672 D85 1.83726 0.00000 0.00131 -0.02048 -0.01917 1.81809 D86 -2.37409 0.00004 0.00160 -0.02156 -0.01997 -2.39405 D87 -0.27544 -0.00003 0.00120 -0.02135 -0.02015 -0.29559 D88 -2.41155 -0.00009 0.00131 -0.02093 -0.01961 -2.43115 D89 -0.33970 -0.00005 0.00161 -0.02201 -0.02040 -0.36011 D90 1.75894 -0.00012 0.00120 -0.02180 -0.02059 1.73835 Item Value Threshold Converged? Maximum Force 0.001252 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.048530 0.001800 NO RMS Displacement 0.009590 0.001200 NO Predicted change in Energy=-4.174327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.648818 -0.971830 -1.000787 2 6 0 -1.281288 -0.871182 -0.851211 3 6 0 -0.488060 0.130771 -0.478938 4 6 0 0.897207 0.145804 -0.973569 5 1 0 2.623214 -0.846465 -1.454574 6 1 0 -0.898362 -1.592980 -1.547902 7 6 0 -2.703049 -1.069339 -0.380172 8 1 0 -3.387622 -0.854450 -1.198737 9 1 0 -2.847714 -2.113740 -0.118008 10 6 0 -3.038151 -0.167101 0.819087 11 1 0 -4.106573 -0.172059 1.004700 12 1 0 -2.542491 -0.544621 1.708110 13 6 0 -2.542339 1.257566 0.525710 14 1 0 -2.844548 1.940465 1.312399 15 1 0 -2.987199 1.602890 -0.402408 16 6 0 -1.007419 1.271082 0.391841 17 1 0 -0.700944 2.217798 -0.037002 18 1 0 -0.557398 1.206729 1.378885 19 6 0 1.821387 1.332124 -0.762116 20 1 0 2.507170 1.454508 -1.591619 21 1 0 1.316905 2.270758 -0.593622 22 6 0 2.682965 0.882254 0.529921 23 1 0 2.700634 1.687454 1.256386 24 1 0 3.702366 0.721842 0.198052 25 6 0 2.189654 -0.421587 1.274090 26 1 0 1.304751 -0.166882 1.844153 27 1 0 2.961677 -0.714781 1.977271 28 6 0 1.786340 -1.672042 0.335274 29 1 0 2.567820 -2.419259 0.324560 30 1 0 0.879527 -2.109572 0.719590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.935647 0.000000 3 C 2.460549 1.331055 0.000000 4 C 1.347132 2.407296 1.471003 0.000000 5 H 1.082167 3.950923 3.403950 2.048185 0.000000 6 H 2.678300 1.073780 2.069384 2.564624 3.601041 7 C 4.396978 1.510810 2.521150 3.845846 5.438114 8 H 5.041695 2.134877 3.145828 4.405788 6.016283 9 H 4.722505 2.129607 3.276594 4.456675 5.772646 10 C 5.091877 2.524320 2.876901 4.335732 6.138577 11 H 6.147043 3.451871 3.922566 5.390027 7.196727 12 H 5.008762 2.871829 3.075714 4.415836 6.064502 13 C 4.986601 2.831560 2.549323 3.913353 5.918733 14 H 5.832892 3.876899 3.469426 4.737847 6.731979 15 H 5.336655 3.038517 2.901497 4.187831 6.211531 16 C 3.745084 2.491882 1.525877 2.599653 4.590724 17 H 4.077253 3.246773 2.143901 2.779282 4.738064 18 H 3.908496 3.132899 2.148022 2.962343 4.728677 19 C 2.322702 3.806454 2.618584 1.518610 2.422535 20 H 2.640637 4.506601 3.458575 2.164873 2.307970 21 H 3.284863 4.085186 2.801891 2.199076 3.487802 22 C 2.617280 4.549436 3.411440 2.447810 2.632539 23 H 3.643204 5.181147 3.949985 3.256031 3.711609 24 H 2.919383 5.336243 4.285714 3.094096 2.520978 25 C 2.402153 4.094689 3.247824 2.654115 2.795372 26 H 2.976576 3.801134 2.949494 2.864161 3.616873 27 H 3.264737 5.101718 4.318403 3.702716 3.451009 28 C 1.514685 3.385183 3.014294 2.410019 2.141376 29 H 2.167063 4.312147 4.060377 3.325001 2.375303 30 H 2.201355 2.944511 2.885462 2.820251 3.059880 6 7 8 9 10 6 H 0.000000 7 C 2.212394 0.000000 8 H 2.619877 1.088516 0.000000 9 H 2.473006 1.086476 1.745075 0.000000 10 C 3.494919 1.537709 2.160137 2.168828 0.000000 11 H 4.339056 2.166301 2.416129 2.572027 1.084436 12 H 3.795238 2.159174 3.043026 2.426933 1.085617 13 C 3.889491 2.502187 2.854616 3.445770 1.536742 14 H 4.945118 3.455971 3.796351 4.299145 2.173171 15 H 3.986098 2.687385 2.614000 3.730104 2.151166 16 C 3.460830 2.991444 3.565557 3.886341 2.524833 17 H 4.104123 3.864125 4.243416 4.835019 3.447197 18 H 4.064567 3.588674 4.347731 4.302528 2.890488 19 C 4.070716 5.136480 5.666173 5.838609 5.325692 20 H 4.570202 5.914709 6.343045 6.601417 6.260328 21 H 4.554836 5.230854 5.680287 6.065812 5.187043 22 C 4.823903 5.800529 6.546482 6.323307 5.823739 23 H 5.619436 6.283154 7.039586 6.864561 6.046839 24 H 5.438148 6.676228 7.396191 7.144506 6.827187 25 C 4.344151 5.205258 6.116229 5.493305 5.253736 26 H 4.288764 4.671671 5.634740 4.988316 4.462237 27 H 5.300754 6.145924 7.100714 6.332165 6.135087 28 C 3.280279 4.585818 5.458162 4.677074 5.076873 29 H 4.025329 5.486437 6.343213 5.442171 6.061657 30 H 2.927333 3.889269 4.843952 3.820198 4.373934 11 12 13 14 15 11 H 0.000000 12 H 1.754976 0.000000 13 C 2.172576 2.155447 0.000000 14 H 2.479948 2.534458 1.084694 0.000000 15 H 2.526538 3.043658 1.085611 1.753531 0.000000 16 C 3.473184 2.717680 1.540806 2.161145 2.158809 17 H 4.288924 3.750689 2.151610 2.548104 2.395536 18 H 3.825926 2.667622 2.161130 2.402883 3.038730 19 C 6.365918 5.354215 4.550402 5.142436 4.829617 20 H 7.288908 6.354825 5.478997 6.108221 5.623551 21 H 6.159228 5.302760 4.144059 4.589085 4.359807 22 C 6.887294 5.543419 5.238767 5.682032 5.791314 23 H 7.061105 5.716342 5.311069 5.551234 5.925385 24 H 7.901219 6.548469 6.276201 6.751955 6.774000 25 C 6.306926 4.753599 5.076553 5.560931 5.805942 26 H 5.476051 3.868134 4.308996 4.684053 5.157515 27 H 7.155460 5.513372 6.024233 6.419084 6.813486 28 C 6.117557 4.679160 5.230328 5.953999 5.835754 29 H 7.075310 5.616383 6.298669 7.019740 6.896694 30 H 5.356905 3.890559 4.804620 5.533801 5.476570 16 17 18 19 20 16 C 0.000000 17 H 1.083562 0.000000 18 H 1.086699 1.745738 0.000000 19 C 3.055730 2.769903 3.202847 0.000000 20 H 4.039813 3.645743 4.275145 1.083213 0.000000 21 H 2.715321 2.093883 2.921635 1.078854 1.754706 22 C 3.713379 3.681837 3.365409 1.616806 2.204385 23 H 3.830203 3.677615 3.295584 2.230176 2.864058 24 H 4.745660 4.656423 4.446917 2.198283 2.273371 25 C 3.723542 4.128060 3.195104 2.712427 3.439890 26 H 3.085948 3.639815 2.360271 3.050667 3.984877 27 H 4.712851 5.106086 4.053907 3.604764 4.201116 28 C 4.058358 4.632066 3.856106 3.198517 3.742704 29 H 5.138625 5.684879 4.901671 3.976292 4.322209 30 H 3.885460 4.668667 3.673863 3.863654 4.549019 21 22 23 24 25 21 H 0.000000 22 C 2.248647 0.000000 23 H 2.382747 1.084625 0.000000 24 H 2.952340 1.083996 1.748126 0.000000 25 C 3.390983 1.580236 2.170131 2.180272 0.000000 26 H 3.447460 2.174251 2.394268 3.041059 1.083005 27 H 4.269451 2.173252 2.521617 2.403774 1.084641 28 C 4.077854 2.714084 3.601471 3.069311 1.614830 29 H 4.940051 3.309897 4.213197 3.342112 2.243949 30 H 4.593812 3.498483 4.245230 4.032037 2.207531 26 27 28 29 30 26 H 0.000000 27 H 1.750234 0.000000 28 C 2.184983 2.234708 0.000000 29 H 2.996282 2.406621 1.081276 0.000000 30 H 2.284622 2.804024 1.077701 1.761331 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683220 1.136981 -0.775798 2 6 0 1.250070 1.047316 -0.699675 3 6 0 0.473747 -0.018344 -0.516921 4 6 0 -0.920732 0.045494 -0.980818 5 1 0 -2.665087 1.090008 -1.228363 6 1 0 0.846804 1.886293 -1.234929 7 6 0 2.678850 1.168141 -0.223715 8 1 0 3.349263 1.126337 -1.080258 9 1 0 2.818781 2.142962 0.235170 10 6 0 3.045839 0.053373 0.769844 11 1 0 4.117595 0.035911 0.934270 12 1 0 2.564142 0.243354 1.724013 13 6 0 2.557813 -1.292834 0.212048 14 1 0 2.881777 -2.112308 0.844559 15 1 0 2.987652 -1.444265 -0.773272 16 6 0 1.020762 -1.299969 0.104780 17 1 0 0.714878 -2.148535 -0.495616 18 1 0 0.589560 -1.435649 1.092996 19 6 0 -1.829388 -1.171241 -0.989551 20 1 0 -2.530093 -1.138092 -1.814939 21 1 0 -1.312891 -2.118035 -1.016738 22 6 0 -2.669710 -0.993855 0.380286 23 1 0 -2.665575 -1.925669 0.935369 24 1 0 -3.696875 -0.785003 0.103957 25 6 0 -2.174223 0.145730 1.356496 26 1 0 -1.275973 -0.203899 1.850264 27 1 0 -2.935061 0.285731 2.116740 28 6 0 -1.801151 1.560712 0.673621 29 1 0 -2.589690 2.285342 0.822871 30 1 0 -0.891148 1.926497 1.120317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7436149 0.6358682 0.5754762 Standard basis: 3-21G (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 722.1128390161 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 5.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 1.2\HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 -0.000494 -0.000313 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=56109022. 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(RHF) = -462.201701115 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0014 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 0.000718816 -0.000278543 -0.000017316 2 6 -0.000052686 -0.000057251 -0.000166176 3 6 0.000051700 -0.000021212 0.000116701 4 6 -0.000280944 0.000499474 -0.000173555 5 1 -0.000153009 0.000046239 0.000035551 6 1 -0.000073019 0.000108849 0.000094576 7 6 -0.000086748 -0.000054622 -0.000014939 8 1 0.000186218 -0.000095349 0.000075508 9 1 -0.000017879 0.000070645 -0.000010187 10 6 0.000076462 0.000059196 0.000073334 11 1 0.000166452 0.000018621 -0.000049074 12 1 -0.000104319 0.000044834 0.000004783 13 6 -0.000052958 0.000043492 0.000025740 14 1 0.000058996 -0.000095821 -0.000104172 15 1 0.000011085 0.000017684 0.000090910 16 6 -0.000070530 0.000037674 -0.000102247 17 1 -0.000036006 -0.000154516 0.000090671 18 1 -0.000072591 0.000067966 -0.000060973 19 6 0.000119654 -0.000025884 -0.000160947 20 1 -0.000131383 0.000011246 0.000080479 21 1 0.000019207 0.000021585 0.000064293 22 6 0.000077414 -0.000312171 0.000207360 23 1 -0.000017330 0.000002413 -0.000127376 24 1 -0.000160059 -0.000004565 0.000040164 25 6 0.000093285 0.000075320 -0.000272921 26 1 0.000187977 -0.000034378 -0.000155048 27 1 -0.000098087 -0.000091630 0.000041178 28 6 -0.000704011 0.000100036 0.000455032 29 1 0.000060784 0.000233827 -0.000097832 30 1 0.000283510 -0.000233159 0.000016483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718816 RMS 0.000170826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429041 RMS 0.000084232 Search for a local minimum. Step number 5 out of a maximum of 180 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 2 3 4 5 DE= -4.54D-05 DEPred=-4.17D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-02 DXNew= 1.4270D+00 2.7102D-01 Trust test= 1.09D+00 RLast= 9.03D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00270 0.00464 0.00523 0.00615 0.01130 Eigenvalues --- 0.01277 0.01401 0.01676 0.01860 0.02065 Eigenvalues --- 0.02577 0.02971 0.03137 0.03414 0.03840 Eigenvalues --- 0.04233 0.04349 0.04761 0.04948 0.05037 Eigenvalues --- 0.05245 0.05344 0.05595 0.05825 0.06065 Eigenvalues --- 0.06264 0.06652 0.07173 0.07244 0.07299 Eigenvalues --- 0.07687 0.07717 0.07849 0.07896 0.08805 Eigenvalues --- 0.08836 0.09311 0.09382 0.09623 0.10792 Eigenvalues --- 0.11703 0.12067 0.12360 0.12613 0.16018 Eigenvalues --- 0.16190 0.18599 0.19134 0.19262 0.21686 Eigenvalues --- 0.22598 0.23334 0.24634 0.25091 0.25770 Eigenvalues --- 0.27682 0.28008 0.28122 0.28775 0.31315 Eigenvalues --- 0.31836 0.32148 0.32311 0.32527 0.32589 Eigenvalues --- 0.32782 0.32870 0.32914 0.33002 0.33153 Eigenvalues --- 0.33172 0.33246 0.33318 0.33386 0.33423 Eigenvalues --- 0.33589 0.33686 0.33787 0.34926 0.35180 Eigenvalues --- 0.36405 0.38945 0.47699 0.54278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.57543747D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09683 -0.08844 -0.00839 Iteration 1 RMS(Cart)= 0.00930478 RMS(Int)= 0.00002654 Iteration 2 RMS(Cart)= 0.00003993 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54571 0.00043 -0.00031 0.00055 0.00024 2.54595 R2 2.04500 -0.00015 0.00008 -0.00026 -0.00018 2.04482 R3 2.86234 0.00010 0.00020 0.00060 0.00080 2.86314 R4 2.51533 0.00000 -0.00005 -0.00007 -0.00012 2.51521 R5 2.02915 -0.00016 0.00003 -0.00039 -0.00036 2.02879 R6 2.85502 -0.00007 0.00005 -0.00014 -0.00009 2.85493 R7 2.77979 0.00004 0.00009 0.00033 0.00042 2.78021 R8 2.88349 -0.00001 -0.00013 -0.00028 -0.00041 2.88308 R9 2.86976 -0.00012 0.00006 -0.00007 -0.00001 2.86975 R10 2.05700 -0.00019 0.00002 -0.00056 -0.00053 2.05646 R11 2.05314 -0.00007 0.00008 -0.00005 0.00003 2.05317 R12 2.90585 0.00003 0.00002 0.00031 0.00034 2.90618 R13 2.04929 -0.00017 0.00003 -0.00047 -0.00044 2.04884 R14 2.05152 -0.00006 0.00006 -0.00005 0.00001 2.05153 R15 2.90402 -0.00012 0.00008 -0.00029 -0.00021 2.90381 R16 2.04977 -0.00015 0.00002 -0.00042 -0.00040 2.04937 R17 2.05151 -0.00008 0.00005 -0.00012 -0.00007 2.05144 R18 2.91170 -0.00013 0.00005 -0.00040 -0.00034 2.91136 R19 2.04763 -0.00018 0.00012 -0.00036 -0.00024 2.04740 R20 2.05356 -0.00009 0.00002 -0.00023 -0.00020 2.05336 R21 2.04698 -0.00014 0.00010 -0.00029 -0.00019 2.04679 R22 2.03874 0.00002 -0.00002 0.00006 0.00004 2.03878 R23 3.05532 0.00007 0.00025 0.00080 0.00105 3.05637 R24 2.04964 -0.00008 0.00003 -0.00018 -0.00016 2.04949 R25 2.04845 -0.00016 0.00008 -0.00037 -0.00029 2.04816 R26 2.98621 -0.00020 -0.00022 -0.00132 -0.00154 2.98467 R27 2.04658 -0.00024 0.00016 -0.00055 -0.00038 2.04620 R28 2.04967 -0.00002 0.00002 0.00002 0.00003 2.04970 R29 3.05159 -0.00030 0.00000 -0.00166 -0.00166 3.04993 R30 2.04332 -0.00012 -0.00001 -0.00036 -0.00037 2.04294 R31 2.03656 -0.00014 0.00009 -0.00025 -0.00016 2.03640 A1 1.99845 -0.00009 0.00027 -0.00057 -0.00029 1.99815 A2 2.00024 0.00005 0.00035 0.00166 0.00201 2.00224 A3 1.91950 0.00009 0.00004 0.00011 0.00014 1.91964 A4 2.06570 0.00002 0.00007 0.00026 0.00032 2.06602 A5 2.18016 -0.00002 0.00001 -0.00001 0.00000 2.18016 A6 2.03725 0.00000 -0.00007 -0.00023 -0.00031 2.03694 A7 2.06559 0.00004 0.00008 0.00027 0.00035 2.06594 A8 2.11684 -0.00004 0.00013 -0.00006 0.00006 2.11690 A9 2.09993 0.00000 -0.00022 -0.00027 -0.00049 2.09944 A10 2.12202 0.00007 -0.00007 0.00015 0.00008 2.12210 A11 1.88744 -0.00016 0.00000 -0.00108 -0.00107 1.88637 A12 2.13443 0.00006 -0.00008 -0.00032 -0.00040 2.13403 A13 1.90867 -0.00007 0.00032 -0.00064 -0.00031 1.90836 A14 1.90352 0.00003 -0.00017 0.00009 -0.00008 1.90343 A15 1.95118 0.00000 -0.00007 0.00033 0.00026 1.95144 A16 1.86240 -0.00002 -0.00003 -0.00030 -0.00033 1.86207 A17 1.91092 0.00006 0.00006 0.00063 0.00069 1.91161 A18 1.92497 0.00000 -0.00010 -0.00016 -0.00026 1.92471 A19 1.92358 0.00000 0.00016 -0.00024 -0.00008 1.92350 A20 1.91254 0.00003 -0.00024 0.00042 0.00018 1.91272 A21 1.90154 0.00002 0.00001 0.00056 0.00056 1.90211 A22 1.88396 -0.00002 -0.00009 -0.00052 -0.00062 1.88335 A23 1.93348 -0.00003 0.00023 -0.00027 -0.00004 1.93344 A24 1.90860 0.00001 -0.00007 0.00006 -0.00002 1.90858 A25 1.93404 0.00000 0.00012 0.00002 0.00014 1.93419 A26 1.90275 0.00003 -0.00001 0.00049 0.00048 1.90323 A27 1.92423 -0.00004 -0.00003 -0.00038 -0.00041 1.92382 A28 1.88138 -0.00002 -0.00007 -0.00022 -0.00029 1.88109 A29 1.91244 0.00001 0.00018 0.00002 0.00020 1.91265 A30 1.90831 0.00001 -0.00019 0.00007 -0.00012 1.90819 A31 1.96286 0.00006 -0.00016 -0.00004 -0.00020 1.96266 A32 1.90796 -0.00003 -0.00014 -0.00041 -0.00055 1.90741 A33 1.91042 0.00004 0.00000 0.00079 0.00080 1.91122 A34 1.90055 -0.00001 0.00013 0.00002 0.00015 1.90070 A35 1.91039 -0.00005 0.00016 -0.00007 0.00008 1.91047 A36 1.86930 -0.00001 0.00002 -0.00031 -0.00029 1.86901 A37 1.94649 0.00003 0.00008 0.00008 0.00016 1.94665 A38 2.00075 0.00004 -0.00001 0.00048 0.00047 2.00122 A39 1.79078 -0.00010 -0.00006 -0.00084 -0.00091 1.78987 A40 1.89372 -0.00002 0.00002 0.00017 0.00019 1.89391 A41 1.88181 0.00002 0.00002 0.00053 0.00055 1.88235 A42 1.94600 0.00002 -0.00005 -0.00045 -0.00050 1.94550 A43 1.91491 -0.00014 0.00012 -0.00078 -0.00066 1.91425 A44 1.87303 -0.00002 0.00008 0.00031 0.00039 1.87342 A45 2.02590 0.00017 -0.00048 -0.00078 -0.00127 2.02463 A46 1.87507 0.00003 -0.00004 0.00022 0.00018 1.87525 A47 1.87779 0.00004 -0.00022 0.00028 0.00006 1.87786 A48 1.89194 -0.00010 0.00057 0.00084 0.00141 1.89334 A49 1.88484 0.00000 -0.00003 -0.00039 -0.00041 1.88442 A50 1.88193 0.00005 0.00000 0.00149 0.00149 1.88342 A51 2.02985 0.00003 0.00008 -0.00051 -0.00044 2.02941 A52 1.87958 -0.00001 0.00000 -0.00006 -0.00006 1.87952 A53 1.85882 0.00001 -0.00030 -0.00058 -0.00087 1.85795 A54 1.92342 -0.00009 0.00023 0.00001 0.00025 1.92367 A55 1.74926 -0.00009 -0.00026 -0.00183 -0.00209 1.74716 A56 1.95664 -0.00008 -0.00011 -0.00301 -0.00313 1.95351 A57 2.01068 0.00015 0.00027 0.00408 0.00436 2.01504 A58 1.93946 -0.00011 0.00034 -0.00145 -0.00112 1.93834 A59 1.89358 0.00017 -0.00024 0.00234 0.00210 1.89568 A60 1.90828 -0.00005 -0.00001 -0.00019 -0.00019 1.90809 D1 3.06527 0.00004 -0.00061 0.00146 0.00085 3.06612 D2 -0.60908 0.00000 -0.00088 -0.00084 -0.00172 -0.61080 D3 -0.97618 0.00013 0.00003 0.00265 0.00268 -0.97350 D4 1.63265 0.00009 -0.00024 0.00035 0.00010 1.63276 D5 -0.85264 -0.00013 0.00127 0.00196 0.00323 -0.84941 D6 -2.91105 0.00008 0.00106 0.00592 0.00698 -2.90407 D7 1.17502 0.00009 0.00094 0.00539 0.00633 1.18134 D8 1.42818 -0.00014 0.00199 0.00271 0.00470 1.43288 D9 -0.63023 0.00007 0.00178 0.00667 0.00845 -0.62177 D10 -2.82734 0.00008 0.00166 0.00613 0.00780 -2.81955 D11 -0.06843 0.00001 -0.00023 0.00037 0.00014 -0.06829 D12 3.02975 0.00001 -0.00074 -0.00122 -0.00196 3.02779 D13 3.08745 -0.00003 0.00016 -0.00138 -0.00122 3.08623 D14 -0.09756 -0.00003 -0.00035 -0.00296 -0.00332 -0.10088 D15 1.89546 0.00008 0.00068 0.00521 0.00588 1.90134 D16 -2.35709 0.00003 0.00072 0.00455 0.00527 -2.35182 D17 -0.22372 0.00005 0.00043 0.00462 0.00505 -0.21867 D18 -1.23207 0.00004 0.00106 0.00348 0.00454 -1.22753 D19 0.79858 -0.00001 0.00110 0.00282 0.00393 0.80250 D20 2.93194 0.00001 0.00081 0.00290 0.00371 2.93565 D21 -0.75428 0.00005 0.00031 0.00791 0.00821 -0.74607 D22 2.99501 0.00016 0.00060 0.01072 0.01132 3.00633 D23 2.43029 0.00005 0.00081 0.00947 0.01028 2.44057 D24 -0.10360 0.00016 0.00109 0.01229 0.01338 -0.09021 D25 -0.19748 -0.00001 0.00002 -0.00030 -0.00028 -0.19777 D26 -2.31074 -0.00001 0.00006 -0.00002 0.00004 -2.31070 D27 1.92999 0.00000 0.00012 0.00013 0.00025 1.93024 D28 2.89984 -0.00001 -0.00049 -0.00191 -0.00240 2.89744 D29 0.78659 -0.00001 -0.00045 -0.00162 -0.00208 0.78452 D30 -1.25587 -0.00001 -0.00040 -0.00147 -0.00186 -1.25773 D31 1.11488 0.00007 -0.00024 0.00214 0.00190 1.11678 D32 -3.00774 0.00010 -0.00015 0.00281 0.00265 -3.00509 D33 -0.89519 0.00008 -0.00027 0.00195 0.00169 -0.89350 D34 -2.56406 0.00003 -0.00051 -0.00001 -0.00052 -2.56458 D35 -0.40350 0.00006 -0.00043 0.00066 0.00023 -0.40326 D36 1.70906 0.00004 -0.00054 -0.00020 -0.00073 1.70832 D37 2.93520 -0.00003 0.00020 -0.00301 -0.00281 2.93239 D38 -1.27722 -0.00004 0.00004 -0.00354 -0.00350 -1.28072 D39 0.81032 0.00000 -0.00018 -0.00289 -0.00307 0.80725 D40 0.81732 0.00001 -0.00020 -0.00286 -0.00306 0.81426 D41 2.88809 0.00001 -0.00036 -0.00339 -0.00375 2.88434 D42 -1.30756 0.00005 -0.00059 -0.00274 -0.00332 -1.31088 D43 -1.22696 0.00000 -0.00014 -0.00278 -0.00292 -1.22988 D44 0.84382 0.00000 -0.00030 -0.00331 -0.00361 0.84020 D45 2.93135 0.00003 -0.00052 -0.00266 -0.00318 2.92817 D46 3.04978 0.00000 -0.00046 0.00043 -0.00003 3.04975 D47 0.98190 0.00000 -0.00044 0.00038 -0.00005 0.98185 D48 -1.11309 -0.00001 -0.00017 0.00022 0.00005 -1.11304 D49 0.93093 0.00001 -0.00081 0.00053 -0.00028 0.93066 D50 -1.13694 0.00001 -0.00078 0.00048 -0.00030 -1.13725 D51 3.05125 0.00001 -0.00052 0.00032 -0.00020 3.05105 D52 -1.14342 0.00005 -0.00079 0.00131 0.00052 -1.14290 D53 3.07189 0.00005 -0.00076 0.00126 0.00049 3.07238 D54 0.97689 0.00004 -0.00050 0.00109 0.00059 0.97749 D55 0.79636 0.00003 0.00019 0.00146 0.00165 0.79801 D56 2.91385 0.00002 0.00000 0.00093 0.00093 2.91478 D57 -1.33113 -0.00002 0.00018 0.00053 0.00071 -1.33042 D58 2.92947 0.00002 0.00045 0.00125 0.00169 2.93116 D59 -1.23623 0.00001 0.00026 0.00072 0.00097 -1.23526 D60 0.80197 -0.00003 0.00044 0.00032 0.00075 0.80272 D61 -1.29527 0.00001 0.00035 0.00104 0.00139 -1.29388 D62 0.82221 0.00000 0.00016 0.00051 0.00067 0.82289 D63 2.86041 -0.00004 0.00034 0.00011 0.00045 2.86087 D64 -2.29620 -0.00003 0.00036 -0.00285 -0.00249 -2.29869 D65 1.95490 0.00002 0.00029 -0.00287 -0.00258 1.95233 D66 -0.16354 0.00005 -0.00019 -0.00368 -0.00386 -0.16740 D67 1.93052 -0.00002 0.00029 -0.00276 -0.00247 1.92805 D68 -0.10156 0.00002 0.00022 -0.00278 -0.00255 -0.10411 D69 -2.22000 0.00005 -0.00026 -0.00358 -0.00383 -2.22384 D70 -0.14648 -0.00003 0.00028 -0.00303 -0.00275 -0.14923 D71 -2.17856 0.00002 0.00022 -0.00305 -0.00283 -2.18140 D72 1.98618 0.00004 -0.00026 -0.00385 -0.00411 1.98207 D73 -1.31519 0.00002 0.00176 0.00902 0.01078 -1.30441 D74 2.94150 0.00000 0.00177 0.00852 0.01029 2.95179 D75 0.77194 0.00005 0.00140 0.00765 0.00905 0.78100 D76 0.83696 -0.00001 0.00141 0.00766 0.00908 0.84603 D77 -1.18954 -0.00002 0.00142 0.00716 0.00859 -1.18095 D78 2.92409 0.00003 0.00106 0.00629 0.00735 2.93144 D79 2.85966 0.00001 0.00154 0.00850 0.01005 2.86971 D80 0.83316 -0.00001 0.00155 0.00800 0.00955 0.84272 D81 -1.33639 0.00004 0.00118 0.00713 0.00832 -1.32807 D82 -0.28304 0.00008 -0.00185 -0.00598 -0.00783 -0.29088 D83 1.78800 -0.00010 -0.00198 -0.01104 -0.01301 1.77499 D84 -2.39672 -0.00012 -0.00193 -0.01066 -0.01259 -2.40931 D85 1.81809 0.00011 -0.00206 -0.00723 -0.00929 1.80879 D86 -2.39405 -0.00008 -0.00219 -0.01228 -0.01447 -2.40852 D87 -0.29559 -0.00009 -0.00214 -0.01191 -0.01405 -0.30964 D88 -2.43115 0.00006 -0.00211 -0.00762 -0.00972 -2.44088 D89 -0.36011 -0.00013 -0.00223 -0.01267 -0.01490 -0.37501 D90 1.73835 -0.00014 -0.00218 -0.01230 -0.01448 1.72387 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.036182 0.001800 NO RMS Displacement 0.009304 0.001200 NO Predicted change in Energy=-9.801326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649558 -0.966378 -1.005628 2 6 0 -1.278311 -0.872438 -0.844843 3 6 0 -0.487712 0.133472 -0.477908 4 6 0 0.897283 0.150843 -0.973886 5 1 0 2.623616 -0.838440 -1.459195 6 1 0 -0.894296 -1.596319 -1.538470 7 6 0 -2.698436 -1.073512 -0.370270 8 1 0 -3.384622 -0.869735 -1.189949 9 1 0 -2.837509 -2.116325 -0.098862 10 6 0 -3.036815 -0.162806 0.821874 11 1 0 -4.105098 -0.169430 1.006856 12 1 0 -2.541200 -0.532215 1.714332 13 6 0 -2.544916 1.261025 0.518601 14 1 0 -2.849643 1.948714 1.299835 15 1 0 -2.989700 1.598744 -0.412305 16 6 0 -1.010101 1.277377 0.385936 17 1 0 -0.705416 2.221932 -0.048590 18 1 0 -0.560725 1.220597 1.373618 19 6 0 1.821895 1.335583 -0.755594 20 1 0 2.507371 1.462953 -1.584469 21 1 0 1.318199 2.273434 -0.580392 22 6 0 2.683216 0.876311 0.534003 23 1 0 2.703193 1.677968 1.264193 24 1 0 3.701914 0.714573 0.201130 25 6 0 2.184232 -0.428437 1.271038 26 1 0 1.294534 -0.174750 1.833657 27 1 0 2.949580 -0.724240 1.980421 28 6 0 1.787542 -1.675360 0.326232 29 1 0 2.574832 -2.416056 0.309641 30 1 0 0.884814 -2.122935 0.708355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.933785 0.000000 3 C 2.460911 1.330994 0.000000 4 C 1.347259 2.407689 1.471226 0.000000 5 H 1.082072 3.950142 3.404100 2.048031 0.000000 6 H 2.674312 1.073587 2.069367 2.565363 3.599496 7 C 4.395476 1.510763 2.521051 3.846114 5.437394 8 H 5.038481 2.134397 3.147303 4.407151 6.014349 9 H 4.719997 2.129516 3.275181 4.455826 5.771254 10 C 5.093877 2.524650 2.876654 4.335926 6.140051 11 H 6.148275 3.451628 3.921958 5.389780 7.197540 12 H 5.014891 2.874025 3.076665 4.417720 6.069627 13 C 4.987807 2.831066 2.548823 3.912641 5.918881 14 H 5.835730 3.876549 3.469034 4.737257 6.733279 15 H 5.334286 3.036887 2.900219 4.185741 6.208475 16 C 3.747623 2.491678 1.525659 2.599290 4.591850 17 H 4.077640 3.246129 2.143216 2.777450 4.736891 18 H 3.915230 3.133257 2.148330 2.963264 4.733338 19 C 2.321904 3.807177 2.618485 1.518607 2.421608 20 H 2.640558 4.509156 3.458687 2.164908 2.307729 21 H 3.284357 4.087580 2.802009 2.199409 3.487143 22 C 2.614271 4.544561 3.410360 2.447364 2.629974 23 H 3.640714 5.177353 3.949969 3.256136 3.708839 24 H 2.914451 5.330601 4.283893 3.092638 2.516199 25 C 2.399680 4.082070 3.242504 2.651694 2.795592 26 H 2.968882 3.778977 2.935087 2.854140 3.612454 27 H 3.265758 5.087155 4.312079 3.702110 3.456914 28 C 1.515107 3.378692 3.015841 2.412030 2.141777 29 H 2.165094 4.308399 4.061958 3.324241 2.370661 30 H 2.204585 2.941986 2.895241 2.828454 3.061312 6 7 8 9 10 6 H 0.000000 7 C 2.211999 0.000000 8 H 2.617464 1.088233 0.000000 9 H 2.473652 1.086491 1.744647 0.000000 10 C 3.495221 1.537886 2.160591 2.168805 0.000000 11 H 4.338657 2.166227 2.415671 2.572897 1.084201 12 H 3.798069 2.159466 3.043046 2.425876 1.085623 13 C 3.888509 2.502744 2.857340 3.445775 1.536631 14 H 4.944352 3.456294 3.798537 4.298959 2.173016 15 H 3.983390 2.688412 2.618030 3.731374 2.151390 16 C 3.460474 2.991488 3.568172 3.884798 2.524230 17 H 4.102982 3.864656 4.247265 4.834131 3.446753 18 H 4.065285 3.588021 4.349226 4.299650 2.889506 19 C 4.072670 5.136692 5.670971 5.835838 5.323592 20 H 4.575216 5.916787 6.349226 6.601969 6.258720 21 H 4.559390 5.232548 5.689253 6.063972 5.183412 22 C 4.817430 5.794972 6.545178 6.311480 5.820772 23 H 5.614072 6.278512 7.040959 6.852296 6.044153 24 H 5.430615 6.669950 7.393520 7.132182 6.823898 25 C 4.328350 5.191383 6.104370 5.472062 5.247059 26 H 4.264162 4.648535 5.614241 4.957632 4.447969 27 H 5.283796 6.127628 7.084810 6.304895 6.123263 28 C 3.267357 4.579447 5.449690 4.665431 5.080148 29 H 4.015263 5.483800 6.336796 5.436005 6.068781 30 H 2.913894 3.886438 4.837578 3.808849 4.385677 11 12 13 14 15 11 H 0.000000 12 H 1.754398 0.000000 13 C 2.172271 2.155341 0.000000 14 H 2.479625 2.534158 1.084482 0.000000 15 H 2.526771 3.043801 1.085575 1.753145 0.000000 16 C 3.472434 2.717263 1.540625 2.160977 2.158536 17 H 4.288405 3.750110 2.151467 2.547668 2.395539 18 H 3.824823 2.666593 2.160950 2.403070 3.038493 19 C 6.364003 5.350308 4.549524 5.140427 4.830999 20 H 7.287276 6.352232 5.476248 6.103506 5.622295 21 H 6.156223 5.294561 4.142030 4.583842 4.363651 22 C 6.884647 5.538198 5.242290 5.687625 5.796498 23 H 7.059174 5.708870 5.317180 5.559547 5.935146 24 H 7.898107 6.543755 6.278717 6.756712 6.777593 25 C 6.300202 4.747313 5.077921 5.567008 5.806262 26 H 5.462569 3.854202 4.304905 4.687033 5.152116 27 H 7.143117 5.500576 6.022265 6.421750 6.811493 28 C 6.119991 4.687389 5.237324 5.965343 5.838428 29 H 7.082013 5.629902 6.306855 7.032542 6.899554 30 H 5.366984 3.908958 4.821851 5.556469 5.488045 16 17 18 19 20 16 C 0.000000 17 H 1.083435 0.000000 18 H 1.086590 1.745361 0.000000 19 C 3.053961 2.769976 3.197443 0.000000 20 H 4.036031 3.641013 4.268750 1.083114 0.000000 21 H 2.710517 2.092960 2.908088 1.078874 1.754760 22 C 3.717979 3.692281 3.368477 1.617364 2.205220 23 H 3.836713 3.692954 3.297624 2.230124 2.863469 24 H 4.749104 4.664659 4.449818 2.198965 2.274943 25 C 3.727864 4.137141 3.203845 2.711142 3.440304 26 H 3.084787 3.645098 2.366562 3.043589 3.979527 27 H 4.714650 5.114275 4.058674 3.605595 4.205686 28 C 4.068050 4.641575 3.872718 3.199579 3.744054 29 H 5.147719 5.692037 4.918232 3.971956 4.317280 30 H 3.905993 4.688248 3.702886 3.870738 4.555033 21 22 23 24 25 21 H 0.000000 22 C 2.248800 0.000000 23 H 2.382286 1.084542 0.000000 24 H 2.953460 1.083840 1.748050 0.000000 25 C 3.387907 1.579421 2.169403 2.180490 0.000000 26 H 3.438284 2.173078 2.396075 3.041631 1.082801 27 H 4.266757 2.173669 2.518788 2.408747 1.084657 28 C 4.078631 2.712273 3.600417 3.064678 1.613951 29 H 4.935848 3.301782 4.205791 3.329102 2.242205 30 H 4.601820 3.501446 4.249979 4.030481 2.208262 26 27 28 29 30 26 H 0.000000 27 H 1.750044 0.000000 28 C 2.183396 2.234122 0.000000 29 H 2.997539 2.407111 1.081078 0.000000 30 H 2.286832 2.799599 1.077617 1.760981 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686347 1.126251 -0.786167 2 6 0 1.245062 1.046160 -0.699444 3 6 0 0.473168 -0.022621 -0.516596 4 6 0 -0.921486 0.034501 -0.981553 5 1 0 -2.668100 1.072763 -1.238031 6 1 0 0.838990 1.883123 -1.235342 7 6 0 2.672399 1.173951 -0.221132 8 1 0 3.343717 1.139908 -1.076949 9 1 0 2.805700 2.147979 0.241430 10 6 0 3.045152 0.058067 0.769299 11 1 0 4.116887 0.044955 0.932715 12 1 0 2.564055 0.243628 1.724647 13 6 0 2.562604 -1.289060 0.209272 14 1 0 2.890822 -2.108325 0.839494 15 1 0 2.991748 -1.436939 -0.776852 16 6 0 1.025649 -1.302259 0.103827 17 1 0 0.722350 -2.151212 -0.497106 18 1 0 0.596136 -1.441027 1.092230 19 6 0 -1.828476 -1.183492 -0.976240 20 1 0 -2.529468 -1.160794 -1.801607 21 1 0 -1.311117 -2.130095 -0.992126 22 6 0 -2.667970 -0.990627 0.392671 23 1 0 -2.664183 -1.916789 0.956976 24 1 0 -3.695011 -0.783382 0.115276 25 6 0 -2.168103 0.157168 1.355620 26 1 0 -1.264294 -0.185936 1.843337 27 1 0 -2.921835 0.301379 2.122154 28 6 0 -1.804543 1.566748 0.658665 29 1 0 -2.600007 2.285499 0.797814 30 1 0 -0.899045 1.946552 1.102604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7433123 0.6365886 0.5754766 Standard basis: 3-21G (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 722.2174535574 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 5.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 1.2\HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002855 -0.000312 -0.000706 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=56109022. 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(RHF) = -462.201712682 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0014 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 0.000113618 -0.000433426 -0.000205045 2 6 -0.000173420 -0.000024628 0.000027362 3 6 0.000266896 -0.000011112 -0.000123932 4 6 -0.000387519 0.000157175 -0.000023518 5 1 -0.000118873 -0.000004969 0.000097312 6 1 -0.000000160 0.000031428 -0.000032671 7 6 0.000013155 -0.000029244 0.000092260 8 1 0.000024738 0.000008754 -0.000017977 9 1 -0.000008841 0.000054661 0.000001620 10 6 0.000093297 -0.000014667 0.000058980 11 1 -0.000014958 0.000008972 -0.000055856 12 1 -0.000039604 0.000045306 -0.000028124 13 6 -0.000005350 -0.000017144 -0.000085693 14 1 0.000027665 -0.000029402 0.000034086 15 1 -0.000012379 -0.000026689 0.000050838 16 6 -0.000061592 0.000039563 -0.000058765 17 1 -0.000048751 -0.000061591 0.000032318 18 1 -0.000018810 0.000022600 0.000039675 19 6 0.000334997 -0.000043256 0.000063324 20 1 -0.000033577 0.000045499 0.000071644 21 1 -0.000000408 -0.000029963 0.000018854 22 6 -0.000074949 0.000121977 0.000067906 23 1 0.000033873 0.000053251 -0.000047889 24 1 -0.000058140 -0.000071917 0.000017785 25 6 -0.000033180 -0.000094760 0.000022661 26 1 0.000079648 0.000050473 -0.000016813 27 1 -0.000018599 -0.000040096 0.000002255 28 6 -0.000159469 0.000349954 0.000098649 29 1 0.000112084 0.000002267 -0.000032396 30 1 0.000168605 -0.000059017 -0.000068852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433426 RMS 0.000106763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261062 RMS 0.000052628 Search for a local minimum. Step number 6 out of a maximum of 180 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 3 4 5 6 DE= -1.16D-05 DEPred=-9.80D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 1.4270D+00 1.7422D-01 Trust test= 1.18D+00 RLast= 5.81D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00441 0.00527 0.00609 0.01148 Eigenvalues --- 0.01269 0.01405 0.01678 0.01853 0.02012 Eigenvalues --- 0.02677 0.02970 0.03136 0.03466 0.03844 Eigenvalues --- 0.04230 0.04381 0.04763 0.04948 0.05142 Eigenvalues --- 0.05196 0.05332 0.05782 0.05875 0.06085 Eigenvalues --- 0.06304 0.06752 0.07203 0.07248 0.07377 Eigenvalues --- 0.07691 0.07757 0.07837 0.07915 0.08790 Eigenvalues --- 0.08870 0.09317 0.09408 0.09623 0.10822 Eigenvalues --- 0.11700 0.12069 0.12342 0.12559 0.16017 Eigenvalues --- 0.16219 0.18615 0.19141 0.19828 0.22148 Eigenvalues --- 0.22601 0.23429 0.24765 0.25025 0.25799 Eigenvalues --- 0.27649 0.28083 0.28118 0.28793 0.31363 Eigenvalues --- 0.31970 0.32186 0.32523 0.32575 0.32724 Eigenvalues --- 0.32790 0.32864 0.32913 0.33062 0.33154 Eigenvalues --- 0.33178 0.33275 0.33330 0.33420 0.33466 Eigenvalues --- 0.33499 0.33781 0.34108 0.35183 0.35267 Eigenvalues --- 0.36374 0.39235 0.47529 0.54341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.30089753D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19780 -0.14598 -0.05551 0.00369 Iteration 1 RMS(Cart)= 0.00490100 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54595 0.00026 -0.00007 0.00054 0.00047 2.54642 R2 2.04482 -0.00015 -0.00002 -0.00040 -0.00042 2.04439 R3 2.86314 -0.00004 0.00025 0.00020 0.00046 2.86359 R4 2.51521 0.00009 -0.00004 0.00016 0.00012 2.51533 R5 2.02879 0.00000 -0.00010 0.00006 -0.00003 2.02875 R6 2.85493 -0.00002 0.00000 -0.00010 -0.00010 2.85483 R7 2.78021 -0.00006 0.00006 -0.00005 0.00001 2.78023 R8 2.88308 0.00006 -0.00019 0.00010 -0.00009 2.88299 R9 2.86975 0.00022 0.00000 0.00098 0.00098 2.87073 R10 2.05646 0.00000 -0.00013 0.00005 -0.00008 2.05638 R11 2.05317 -0.00005 0.00001 -0.00005 -0.00003 2.05314 R12 2.90618 -0.00007 0.00007 -0.00016 -0.00009 2.90610 R13 2.04884 0.00001 -0.00010 0.00007 -0.00003 2.04881 R14 2.05153 -0.00006 0.00001 -0.00008 -0.00007 2.05146 R15 2.90381 -0.00009 0.00000 -0.00033 -0.00033 2.90348 R16 2.04937 0.00000 -0.00010 0.00005 -0.00005 2.04932 R17 2.05144 -0.00005 -0.00001 -0.00006 -0.00007 2.05137 R18 2.91136 -0.00004 -0.00004 -0.00014 -0.00018 2.91118 R19 2.04740 -0.00008 0.00000 -0.00015 -0.00015 2.04725 R20 2.05336 0.00003 -0.00005 0.00016 0.00012 2.05347 R21 2.04679 -0.00007 -0.00001 -0.00014 -0.00015 2.04664 R22 2.03878 -0.00002 0.00001 -0.00003 -0.00002 2.03876 R23 3.05637 -0.00007 0.00029 -0.00030 -0.00001 3.05636 R24 2.04949 0.00001 -0.00005 0.00010 0.00005 2.04954 R25 2.04816 -0.00005 -0.00004 -0.00008 -0.00013 2.04804 R26 2.98467 -0.00003 -0.00041 -0.00075 -0.00116 2.98351 R27 2.04620 -0.00006 0.00000 -0.00012 -0.00012 2.04608 R28 2.04970 0.00000 -0.00002 0.00008 0.00007 2.04977 R29 3.04993 -0.00004 -0.00034 -0.00048 -0.00082 3.04910 R30 2.04294 0.00008 -0.00010 0.00029 0.00020 2.04314 R31 2.03640 -0.00014 -0.00002 -0.00035 -0.00037 2.03603 A1 1.99815 0.00002 -0.00001 -0.00079 -0.00079 1.99736 A2 2.00224 -0.00008 0.00051 0.00056 0.00106 2.00330 A3 1.91964 -0.00005 0.00017 -0.00121 -0.00104 1.91860 A4 2.06602 -0.00003 0.00008 -0.00004 0.00004 2.06606 A5 2.18016 0.00003 0.00000 0.00014 0.00014 2.18029 A6 2.03694 0.00000 -0.00008 -0.00010 -0.00018 2.03676 A7 2.06594 0.00010 0.00019 0.00049 0.00068 2.06662 A8 2.11690 -0.00012 0.00009 -0.00050 -0.00041 2.11649 A9 2.09944 0.00003 -0.00031 0.00000 -0.00030 2.09914 A10 2.12210 0.00009 -0.00003 0.00029 0.00026 2.12236 A11 1.88637 -0.00015 -0.00022 -0.00044 -0.00066 1.88571 A12 2.13403 0.00003 -0.00017 -0.00005 -0.00023 2.13380 A13 1.90836 -0.00003 0.00008 -0.00041 -0.00033 1.90803 A14 1.90343 0.00001 -0.00009 0.00019 0.00009 1.90353 A15 1.95144 0.00003 0.00004 0.00034 0.00038 1.95182 A16 1.86207 0.00001 -0.00011 0.00002 -0.00009 1.86198 A17 1.91161 0.00000 0.00013 0.00004 0.00017 1.91179 A18 1.92471 -0.00002 -0.00006 -0.00019 -0.00025 1.92446 A19 1.92350 -0.00001 0.00004 -0.00043 -0.00039 1.92311 A20 1.91272 0.00002 -0.00006 0.00045 0.00039 1.91311 A21 1.90211 -0.00002 0.00014 0.00004 0.00018 1.90228 A22 1.88335 0.00001 -0.00019 0.00013 -0.00006 1.88328 A23 1.93344 -0.00001 0.00009 -0.00025 -0.00015 1.93329 A24 1.90858 0.00000 -0.00002 0.00007 0.00004 1.90863 A25 1.93419 -0.00003 0.00008 -0.00036 -0.00028 1.93391 A26 1.90323 -0.00001 0.00009 -0.00001 0.00009 1.90332 A27 1.92382 0.00003 -0.00005 0.00011 0.00006 1.92388 A28 1.88109 0.00002 -0.00012 0.00015 0.00004 1.88113 A29 1.91265 -0.00001 0.00008 -0.00023 -0.00015 1.91250 A30 1.90819 0.00001 -0.00010 0.00035 0.00025 1.90844 A31 1.96266 0.00005 -0.00008 0.00026 0.00018 1.96284 A32 1.90741 -0.00001 -0.00017 -0.00008 -0.00025 1.90716 A33 1.91122 0.00002 0.00008 0.00042 0.00051 1.91172 A34 1.90070 -0.00002 0.00016 -0.00029 -0.00013 1.90057 A35 1.91047 -0.00005 0.00009 -0.00029 -0.00020 1.91027 A36 1.86901 0.00001 -0.00007 -0.00005 -0.00012 1.86888 A37 1.94665 0.00000 0.00012 0.00071 0.00083 1.94748 A38 2.00122 -0.00004 0.00001 -0.00056 -0.00054 2.00068 A39 1.78987 0.00010 -0.00021 0.00072 0.00050 1.79037 A40 1.89391 0.00001 0.00006 -0.00022 -0.00016 1.89375 A41 1.88235 -0.00002 0.00021 0.00014 0.00036 1.88271 A42 1.94550 -0.00006 -0.00020 -0.00072 -0.00092 1.94458 A43 1.91425 -0.00003 -0.00011 0.00024 0.00013 1.91438 A44 1.87342 0.00000 0.00017 -0.00018 -0.00001 1.87342 A45 2.02463 0.00002 -0.00050 -0.00082 -0.00133 2.02330 A46 1.87525 0.00001 0.00000 0.00023 0.00022 1.87547 A47 1.87786 0.00006 -0.00011 0.00128 0.00117 1.87903 A48 1.89334 -0.00006 0.00060 -0.00071 -0.00010 1.89324 A49 1.88442 0.00000 -0.00001 -0.00026 -0.00026 1.88416 A50 1.88342 0.00003 0.00023 0.00045 0.00069 1.88411 A51 2.02941 -0.00007 -0.00007 -0.00058 -0.00067 2.02874 A52 1.87952 -0.00001 -0.00003 0.00004 0.00001 1.87954 A53 1.85795 0.00006 -0.00023 0.00066 0.00043 1.85838 A54 1.92367 -0.00001 0.00010 -0.00028 -0.00017 1.92350 A55 1.74716 0.00017 -0.00052 0.00132 0.00079 1.74795 A56 1.95351 -0.00006 -0.00062 -0.00162 -0.00224 1.95127 A57 2.01504 -0.00005 0.00099 0.00096 0.00195 2.01698 A58 1.93834 -0.00008 -0.00013 -0.00071 -0.00083 1.93751 A59 1.89568 0.00001 0.00034 0.00069 0.00103 1.89672 A60 1.90809 0.00001 -0.00008 -0.00049 -0.00057 1.90752 D1 3.06612 0.00001 -0.00002 -0.00058 -0.00060 3.06553 D2 -0.61080 -0.00001 -0.00080 -0.00097 -0.00177 -0.61258 D3 -0.97350 -0.00012 0.00070 -0.00255 -0.00186 -0.97536 D4 1.63276 -0.00015 -0.00008 -0.00295 -0.00303 1.62972 D5 -0.84941 0.00002 0.00130 0.00529 0.00659 -0.84282 D6 -2.90407 0.00005 0.00199 0.00604 0.00804 -2.89603 D7 1.18134 0.00013 0.00182 0.00734 0.00916 1.19050 D8 1.43288 -0.00007 0.00189 0.00356 0.00545 1.43833 D9 -0.62177 -0.00004 0.00258 0.00431 0.00689 -0.61488 D10 -2.81955 0.00004 0.00241 0.00561 0.00802 -2.81153 D11 -0.06829 -0.00002 -0.00009 -0.00130 -0.00139 -0.06968 D12 3.02779 -0.00002 -0.00086 -0.00137 -0.00224 3.02555 D13 3.08623 -0.00002 0.00006 -0.00123 -0.00116 3.08507 D14 -0.10088 -0.00002 -0.00071 -0.00130 -0.00201 -0.10289 D15 1.90134 0.00001 0.00135 0.00155 0.00290 1.90423 D16 -2.35182 0.00001 0.00121 0.00144 0.00266 -2.34916 D17 -0.21867 0.00001 0.00110 0.00155 0.00265 -0.21602 D18 -1.22753 0.00001 0.00150 0.00162 0.00312 -1.22441 D19 0.80250 0.00001 0.00136 0.00151 0.00288 0.80538 D20 2.93565 0.00001 0.00125 0.00162 0.00287 2.93853 D21 -0.74607 -0.00003 0.00150 0.00224 0.00374 -0.74233 D22 3.00633 0.00005 0.00239 0.00278 0.00518 3.01151 D23 2.44057 -0.00003 0.00226 0.00233 0.00459 2.44516 D24 -0.09021 0.00005 0.00315 0.00287 0.00603 -0.08419 D25 -0.19777 0.00001 -0.00004 0.00044 0.00039 -0.19738 D26 -2.31070 0.00002 -0.00007 0.00068 0.00061 -2.31008 D27 1.93024 0.00000 0.00007 0.00054 0.00061 1.93086 D28 2.89744 0.00001 -0.00082 0.00037 -0.00045 2.89699 D29 0.78452 0.00002 -0.00085 0.00062 -0.00023 0.78428 D30 -1.25773 0.00000 -0.00070 0.00048 -0.00023 -1.25796 D31 1.11678 0.00001 0.00034 -0.00090 -0.00056 1.11622 D32 -3.00509 0.00000 0.00053 -0.00106 -0.00052 -3.00561 D33 -0.89350 -0.00002 0.00015 -0.00176 -0.00160 -0.89511 D34 -2.56458 0.00001 -0.00039 -0.00117 -0.00156 -2.56614 D35 -0.40326 -0.00001 -0.00020 -0.00133 -0.00153 -0.40479 D36 1.70832 -0.00003 -0.00058 -0.00203 -0.00261 1.70572 D37 2.93239 -0.00002 -0.00050 -0.00154 -0.00203 2.93036 D38 -1.28072 0.00000 -0.00074 -0.00136 -0.00210 -1.28282 D39 0.80725 0.00000 -0.00072 -0.00099 -0.00171 0.80554 D40 0.81426 0.00000 -0.00072 -0.00127 -0.00199 0.81227 D41 2.88434 0.00002 -0.00096 -0.00110 -0.00206 2.88228 D42 -1.31088 0.00002 -0.00094 -0.00072 -0.00167 -1.31254 D43 -1.22988 0.00000 -0.00063 -0.00120 -0.00183 -1.23171 D44 0.84020 0.00001 -0.00088 -0.00103 -0.00190 0.83830 D45 2.92817 0.00002 -0.00086 -0.00065 -0.00151 2.92666 D46 3.04975 0.00000 -0.00006 0.00083 0.00076 3.05051 D47 0.98185 0.00001 -0.00003 0.00086 0.00083 0.98268 D48 -1.11304 -0.00001 0.00006 0.00037 0.00043 -1.11261 D49 0.93066 0.00003 -0.00026 0.00149 0.00123 0.93188 D50 -1.13725 0.00003 -0.00022 0.00152 0.00129 -1.13595 D51 3.05105 0.00002 -0.00013 0.00103 0.00090 3.05194 D52 -1.14290 0.00002 -0.00007 0.00144 0.00137 -1.14153 D53 3.07238 0.00003 -0.00003 0.00147 0.00144 3.07382 D54 0.97749 0.00001 0.00006 0.00098 0.00104 0.97853 D55 0.79801 0.00002 0.00031 0.00011 0.00042 0.79843 D56 2.91478 0.00002 0.00014 -0.00001 0.00013 2.91491 D57 -1.33042 0.00000 0.00019 -0.00040 -0.00020 -1.33063 D58 2.93116 0.00000 0.00043 -0.00042 0.00002 2.93118 D59 -1.23526 0.00000 0.00027 -0.00054 -0.00027 -1.23553 D60 0.80272 -0.00003 0.00032 -0.00093 -0.00061 0.80212 D61 -1.29388 0.00002 0.00028 -0.00016 0.00012 -1.29376 D62 0.82289 0.00002 0.00012 -0.00029 -0.00017 0.82272 D63 2.86087 -0.00001 0.00017 -0.00067 -0.00050 2.86036 D64 -2.29869 -0.00002 -0.00027 -0.00027 -0.00053 -2.29922 D65 1.95233 -0.00002 -0.00030 -0.00056 -0.00086 1.95146 D66 -0.16740 0.00005 -0.00088 0.00103 0.00016 -0.16724 D67 1.92805 -0.00006 -0.00039 -0.00147 -0.00186 1.92619 D68 -0.10411 -0.00006 -0.00042 -0.00177 -0.00220 -0.10631 D69 -2.22384 0.00001 -0.00100 -0.00017 -0.00118 -2.22501 D70 -0.14923 -0.00003 -0.00048 -0.00086 -0.00135 -0.15058 D71 -2.18140 -0.00002 -0.00052 -0.00116 -0.00168 -2.18308 D72 1.98207 0.00004 -0.00110 0.00043 -0.00066 1.98141 D73 -1.30441 -0.00005 0.00291 0.00241 0.00532 -1.29908 D74 2.95179 -0.00004 0.00283 0.00226 0.00509 2.95688 D75 0.78100 -0.00001 0.00256 0.00269 0.00524 0.78624 D76 0.84603 -0.00002 0.00232 0.00317 0.00549 0.85153 D77 -1.18095 -0.00002 0.00223 0.00302 0.00526 -1.17570 D78 2.93144 0.00002 0.00196 0.00344 0.00541 2.93684 D79 2.86971 -0.00001 0.00257 0.00375 0.00631 2.87602 D80 0.84272 -0.00001 0.00248 0.00360 0.00608 0.84880 D81 -1.32807 0.00002 0.00221 0.00402 0.00623 -1.32184 D82 -0.29088 -0.00002 -0.00251 -0.00550 -0.00801 -0.29889 D83 1.77499 -0.00003 -0.00355 -0.00694 -0.01050 1.76449 D84 -2.40931 -0.00006 -0.00351 -0.00754 -0.01104 -2.42035 D85 1.80879 -0.00002 -0.00274 -0.00571 -0.00845 1.80034 D86 -2.40852 -0.00003 -0.00379 -0.00715 -0.01094 -2.41947 D87 -0.30964 -0.00006 -0.00374 -0.00775 -0.01149 -0.32113 D88 -2.44088 0.00000 -0.00285 -0.00544 -0.00829 -2.44916 D89 -0.37501 -0.00001 -0.00389 -0.00688 -0.01077 -0.38578 D90 1.72387 -0.00004 -0.00385 -0.00748 -0.01132 1.71255 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.019645 0.001800 NO RMS Displacement 0.004901 0.001200 NO Predicted change in Energy=-3.613955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649512 -0.965476 -1.008949 2 6 0 -1.278099 -0.872978 -0.842528 3 6 0 -0.487625 0.134051 -0.478170 4 6 0 0.897150 0.151912 -0.974760 5 1 0 2.622736 -0.836071 -1.463352 6 1 0 -0.894793 -1.597347 -1.536011 7 6 0 -2.697250 -1.074690 -0.365482 8 1 0 -3.384469 -0.875313 -1.185322 9 1 0 -2.834307 -2.116682 -0.089995 10 6 0 -3.036250 -0.160369 0.823657 11 1 0 -4.104615 -0.167071 1.008070 12 1 0 -2.540968 -0.526480 1.717609 13 6 0 -2.545362 1.262698 0.516085 14 1 0 -2.850109 1.952193 1.295678 15 1 0 -2.990887 1.597635 -0.415428 16 6 0 -1.010695 1.279675 0.382894 17 1 0 -0.706917 2.223177 -0.054351 18 1 0 -0.561146 1.226291 1.370754 19 6 0 1.822831 1.335838 -0.752991 20 1 0 2.509410 1.465213 -1.580538 21 1 0 1.319217 2.273411 -0.576140 22 6 0 2.682004 0.874407 0.537260 23 1 0 2.701976 1.675275 1.268357 24 1 0 3.700818 0.711591 0.205485 25 6 0 2.179890 -0.430736 1.270138 26 1 0 1.286259 -0.178087 1.826838 27 1 0 2.940588 -0.726670 1.984505 28 6 0 1.791182 -1.676756 0.321573 29 1 0 2.584417 -2.411156 0.301798 30 1 0 0.892777 -2.133331 0.702679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.933795 0.000000 3 C 2.461309 1.331057 0.000000 4 C 1.347507 2.408234 1.471232 0.000000 5 H 1.081847 3.950100 3.403831 2.047555 0.000000 6 H 2.674049 1.073570 2.069433 2.566314 3.599698 7 C 4.395488 1.510712 2.521150 3.846490 5.437325 8 H 5.037876 2.134083 3.148108 4.408150 6.013763 9 H 4.719574 2.129528 3.274659 4.455682 5.771082 10 C 5.095391 2.524893 2.876965 4.336296 6.140937 11 H 6.149454 3.451407 3.922014 5.389899 7.198106 12 H 5.018660 2.875622 3.077980 4.419244 6.072742 13 C 4.988732 2.830707 2.548856 3.912461 5.918803 14 H 5.837010 3.876176 3.468934 4.736861 6.733401 15 H 5.334332 3.036443 2.900402 4.185665 6.207562 16 C 3.748950 2.491401 1.525610 2.599028 4.592039 17 H 4.078176 3.245558 2.142932 2.776746 4.736124 18 H 3.918397 3.133620 2.148700 2.963504 4.735250 19 C 2.321982 3.808235 2.618784 1.519127 2.421084 20 H 2.640906 4.511875 3.459686 2.165897 2.307050 21 H 3.284328 4.088616 2.801988 2.199499 3.486429 22 C 2.615716 4.543081 3.409659 2.448246 2.632811 23 H 3.642440 5.175947 3.949593 3.257239 3.711519 24 H 2.914663 5.329052 4.282988 3.093020 2.518439 25 C 2.400309 4.076349 3.239012 2.650372 2.798638 26 H 2.965404 3.766208 2.925262 2.847676 3.611712 27 H 3.268742 5.080437 4.307929 3.701999 3.464205 28 C 1.515348 3.379597 3.018538 2.413256 2.141072 29 H 2.163815 4.312134 4.064957 3.323521 2.366034 30 H 2.205947 2.947687 2.905329 2.834812 3.060609 6 7 8 9 10 6 H 0.000000 7 C 2.211823 0.000000 8 H 2.615875 1.088191 0.000000 9 H 2.474346 1.086473 1.744538 0.000000 10 C 3.495537 1.537841 2.160647 2.168571 0.000000 11 H 4.338317 2.165893 2.414785 2.573016 1.084184 12 H 3.800354 2.159682 3.043055 2.425329 1.085584 13 C 3.887845 2.502721 2.858318 3.445436 1.536455 14 H 4.943780 3.456131 3.799433 4.298382 2.172642 15 H 3.982113 2.688873 2.619755 3.731832 2.151271 16 C 3.460186 2.991249 3.569045 3.883867 2.524059 17 H 4.102074 3.864473 4.248414 4.833366 3.446445 18 H 4.066145 3.587753 4.349876 4.298432 2.889340 19 C 4.074577 5.137309 5.673806 5.835100 5.323075 20 H 4.579285 5.919187 6.353902 6.603560 6.259155 21 H 4.561355 5.233179 5.692999 6.063086 5.181971 22 C 4.816793 5.792261 6.544532 6.306326 5.818180 23 H 5.613491 6.275618 7.040658 6.846495 6.041076 24 H 5.429884 6.667239 7.392827 7.127011 6.821330 25 C 4.323092 5.184247 6.098280 5.462101 5.242191 26 H 4.252063 4.634491 5.601333 4.940796 4.437429 27 H 5.278471 6.117906 7.076457 6.291669 6.114807 28 C 3.266709 4.580453 5.449808 4.664555 5.084842 29 H 4.018051 5.488844 6.340185 5.440845 6.077030 30 H 2.914519 3.892298 4.841693 3.810481 4.398235 11 12 13 14 15 11 H 0.000000 12 H 1.754313 0.000000 13 C 2.171994 2.155189 0.000000 14 H 2.479472 2.533262 1.084453 0.000000 15 H 2.526049 3.043705 1.085538 1.753115 0.000000 16 C 3.472212 2.717608 1.540529 2.160764 2.158606 17 H 4.287933 3.750226 2.151231 2.547407 2.395453 18 H 3.824809 2.666872 2.160763 2.402483 3.038418 19 C 6.363543 5.349283 4.549397 5.139388 4.832636 20 H 7.287700 6.352238 5.476090 6.101985 5.623903 21 H 6.154968 5.291663 4.141192 4.581503 4.365719 22 C 6.882189 5.534902 5.241810 5.686923 5.797617 23 H 7.056321 5.704210 5.317019 5.559054 5.937159 24 H 7.895629 6.540583 6.278133 6.755905 6.778607 25 C 6.295490 4.742984 5.075857 5.565959 5.804512 26 H 5.452708 3.844603 4.298285 4.682923 5.145379 27 H 7.134526 5.491699 6.017432 6.417395 6.807677 28 C 6.124610 4.694632 5.242503 5.971577 5.842344 29 H 7.090690 5.641462 6.313300 7.039936 6.904262 30 H 5.378975 3.924622 4.836180 5.572464 5.500283 16 17 18 19 20 16 C 0.000000 17 H 1.083356 0.000000 18 H 1.086651 1.745267 0.000000 19 C 3.053238 2.770396 3.194627 0.000000 20 H 4.034926 3.639852 4.265621 1.083034 0.000000 21 H 2.708459 2.092847 2.902176 1.078863 1.754582 22 C 3.718077 3.695128 3.366980 1.617357 2.205427 23 H 3.837248 3.697338 3.295457 2.230237 2.863112 24 H 4.748952 4.666962 4.448270 2.198907 2.275362 25 C 3.727269 4.138983 3.204550 2.709488 3.439412 26 H 3.079941 3.643857 2.364993 3.038979 3.975769 27 H 4.712028 5.114961 4.056215 3.605163 4.207112 28 C 4.073666 4.646643 3.880967 3.198658 3.742438 29 H 5.153022 5.695329 4.926282 3.966429 4.309878 30 H 3.920979 4.702263 3.721193 3.875449 4.558080 21 22 23 24 25 21 H 0.000000 22 C 2.248124 0.000000 23 H 2.381587 1.084570 0.000000 24 H 2.953344 1.083774 1.748162 0.000000 25 C 3.385545 1.578806 2.169761 2.179821 0.000000 26 H 3.432962 2.172293 2.398147 3.041448 1.082739 27 H 4.264532 2.173668 2.517766 2.410697 1.084693 28 C 4.078291 2.710815 3.600286 3.060128 1.613516 29 H 4.931194 3.295435 4.200831 3.317706 2.241292 30 H 4.608319 3.503595 4.254254 4.028135 2.208505 26 27 28 29 30 26 H 0.000000 27 H 1.750030 0.000000 28 C 2.183295 2.233638 0.000000 29 H 2.999594 2.407459 1.081183 0.000000 30 H 2.289441 2.795586 1.077420 1.760551 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687697 1.123953 -0.789743 2 6 0 1.243660 1.046964 -0.698245 3 6 0 0.472902 -0.022997 -0.517056 4 6 0 -0.921764 0.032134 -0.982233 5 1 0 -2.668735 1.067957 -1.242313 6 1 0 0.837325 1.883617 -1.234394 7 6 0 2.670129 1.176566 -0.217994 8 1 0 3.342137 1.146868 -1.073379 9 1 0 2.800788 2.149450 0.247676 10 6 0 3.044879 0.058795 0.769480 11 1 0 4.116753 0.046974 0.931961 12 1 0 2.564369 0.241110 1.725704 13 6 0 2.564269 -1.287612 0.206545 14 1 0 2.893482 -2.107566 0.835300 15 1 0 2.993876 -1.432974 -0.779711 16 6 0 1.027431 -1.302814 0.101047 17 1 0 0.725527 -2.150930 -0.501626 18 1 0 0.598287 -1.444609 1.089247 19 6 0 -1.828638 -1.186563 -0.972084 20 1 0 -2.531010 -1.167363 -1.796262 21 1 0 -1.310466 -2.132743 -0.985785 22 6 0 -2.665662 -0.991420 0.398008 23 1 0 -2.660798 -1.916554 0.964042 24 1 0 -3.693101 -0.784477 0.122127 25 6 0 -2.163455 0.158777 1.355851 26 1 0 -1.255354 -0.180932 1.837799 27 1 0 -2.912280 0.302121 2.127390 28 6 0 -1.809498 1.567871 0.653996 29 1 0 -2.611509 2.280326 0.788696 30 1 0 -0.908634 1.957800 1.098103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7427263 0.6368411 0.5754681 Standard basis: 3-21G (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 722.2274593996 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 5.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 1.2\HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000449 -0.000154 -0.000389 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=56109022. 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(RHF) = -462.201715803 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0014 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 0.000069344 -0.000200087 -0.000107590 2 6 -0.000041482 -0.000032722 0.000023087 3 6 0.000291687 0.000007734 -0.000081661 4 6 -0.000216217 0.000090003 0.000049833 5 1 0.000039074 0.000043002 0.000015509 6 1 0.000044151 -0.000020514 -0.000003225 7 6 0.000025972 -0.000013389 0.000047002 8 1 -0.000021993 0.000028797 -0.000019018 9 1 0.000015224 0.000024147 -0.000018659 10 6 0.000025661 -0.000038167 0.000039596 11 1 -0.000029964 0.000006062 -0.000023745 12 1 -0.000004144 0.000018547 -0.000031791 13 6 -0.000018939 0.000012847 -0.000054963 14 1 0.000015149 0.000006835 0.000033669 15 1 -0.000003446 -0.000021723 0.000020222 16 6 -0.000027064 0.000044554 0.000060813 17 1 -0.000027832 -0.000010666 -0.000002327 18 1 -0.000016095 0.000004584 -0.000001402 19 6 0.000085111 0.000101596 0.000128179 20 1 -0.000035937 -0.000029655 0.000017052 21 1 -0.000017916 0.000006677 -0.000026127 22 6 -0.000091565 -0.000003956 -0.000216828 23 1 -0.000014263 -0.000007266 -0.000054376 24 1 0.000026012 -0.000038145 0.000011898 25 6 -0.000051297 -0.000157117 0.000092358 26 1 0.000029322 -0.000019760 0.000004652 27 1 -0.000007273 -0.000034249 -0.000014488 28 6 -0.000052581 0.000276762 0.000096408 29 1 0.000041488 -0.000008309 -0.000013633 30 1 -0.000030191 -0.000036425 0.000029558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291687 RMS 0.000072379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217946 RMS 0.000038985 Search for a local minimum. Step number 7 out of a maximum of 180 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 3 4 5 6 7 DE= -3.12D-06 DEPred=-3.61D-06 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 1.4270D+00 1.2827D-01 Trust test= 8.63D-01 RLast= 4.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00490 0.00525 0.00604 0.01134 Eigenvalues --- 0.01254 0.01393 0.01691 0.01860 0.01995 Eigenvalues --- 0.02673 0.02977 0.03134 0.03351 0.03892 Eigenvalues --- 0.04231 0.04365 0.04771 0.04948 0.05140 Eigenvalues --- 0.05150 0.05319 0.05777 0.05884 0.06099 Eigenvalues --- 0.06353 0.06819 0.07237 0.07250 0.07368 Eigenvalues --- 0.07693 0.07750 0.07896 0.07936 0.08778 Eigenvalues --- 0.08883 0.09329 0.09428 0.09617 0.10802 Eigenvalues --- 0.11695 0.12069 0.12346 0.12606 0.16023 Eigenvalues --- 0.16662 0.18617 0.19152 0.19691 0.21977 Eigenvalues --- 0.22712 0.23270 0.24685 0.25233 0.26287 Eigenvalues --- 0.27872 0.28086 0.28225 0.29145 0.31688 Eigenvalues --- 0.31951 0.32219 0.32552 0.32574 0.32738 Eigenvalues --- 0.32775 0.32857 0.32910 0.33069 0.33154 Eigenvalues --- 0.33181 0.33289 0.33316 0.33420 0.33462 Eigenvalues --- 0.33620 0.33915 0.34300 0.35393 0.35726 Eigenvalues --- 0.36201 0.39357 0.46731 0.54291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.71070365D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90339 0.20169 -0.17437 0.05893 0.01036 Iteration 1 RMS(Cart)= 0.00110527 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54642 0.00010 0.00023 0.00002 0.00025 2.54667 R2 2.04439 0.00003 -0.00005 0.00008 0.00002 2.04442 R3 2.86359 0.00001 -0.00011 0.00018 0.00007 2.86366 R4 2.51533 0.00001 0.00001 0.00003 0.00005 2.51538 R5 2.02875 0.00003 -0.00007 0.00016 0.00009 2.02884 R6 2.85483 -0.00002 -0.00004 -0.00005 -0.00009 2.85474 R7 2.78023 -0.00022 -0.00006 -0.00053 -0.00059 2.77964 R8 2.88299 0.00009 0.00004 0.00015 0.00019 2.88317 R9 2.87073 -0.00002 -0.00015 0.00023 0.00007 2.87081 R10 2.05638 0.00003 -0.00008 0.00020 0.00011 2.05650 R11 2.05314 -0.00003 -0.00007 -0.00001 -0.00007 2.05306 R12 2.90610 -0.00002 0.00002 -0.00013 -0.00010 2.90599 R13 2.04881 0.00003 -0.00008 0.00017 0.00009 2.04890 R14 2.05146 -0.00003 -0.00005 -0.00004 -0.00009 2.05136 R15 2.90348 -0.00001 -0.00004 0.00003 -0.00002 2.90346 R16 2.04932 0.00002 -0.00007 0.00015 0.00008 2.04940 R17 2.05137 -0.00002 -0.00005 0.00000 -0.00006 2.05131 R18 2.91118 0.00001 -0.00006 0.00011 0.00005 2.91123 R19 2.04725 -0.00002 -0.00011 0.00010 -0.00001 2.04723 R20 2.05347 -0.00001 -0.00006 0.00008 0.00002 2.05350 R21 2.04664 -0.00004 -0.00009 0.00000 -0.00009 2.04655 R22 2.03876 0.00001 0.00003 0.00002 0.00005 2.03880 R23 3.05636 -0.00010 -0.00010 -0.00039 -0.00049 3.05587 R24 2.04954 -0.00004 -0.00006 -0.00003 -0.00009 2.04945 R25 2.04804 0.00003 -0.00009 0.00017 0.00008 2.04812 R26 2.98351 0.00009 0.00011 0.00003 0.00014 2.98365 R27 2.04608 -0.00003 -0.00015 0.00013 -0.00002 2.04606 R28 2.04977 -0.00001 -0.00003 0.00002 -0.00001 2.04976 R29 3.04910 -0.00018 -0.00010 -0.00060 -0.00070 3.04840 R30 2.04314 0.00004 -0.00006 0.00021 0.00015 2.04329 R31 2.03603 0.00005 -0.00007 0.00016 0.00010 2.03612 A1 1.99736 0.00000 -0.00020 0.00010 -0.00010 1.99726 A2 2.00330 -0.00005 -0.00019 -0.00033 -0.00052 2.00279 A3 1.91860 0.00002 0.00016 -0.00004 0.00011 1.91872 A4 2.06606 -0.00004 -0.00003 -0.00013 -0.00016 2.06590 A5 2.18029 0.00001 -0.00002 0.00005 0.00003 2.18032 A6 2.03676 0.00002 0.00005 0.00007 0.00012 2.03689 A7 2.06662 -0.00012 -0.00004 -0.00020 -0.00024 2.06638 A8 2.11649 -0.00003 -0.00004 -0.00007 -0.00011 2.11638 A9 2.09914 0.00015 0.00009 0.00028 0.00036 2.09950 A10 2.12236 -0.00007 0.00003 -0.00051 -0.00048 2.12188 A11 1.88571 -0.00001 -0.00006 0.00013 0.00007 1.88578 A12 2.13380 0.00009 0.00001 0.00013 0.00014 2.13394 A13 1.90803 0.00000 -0.00025 0.00023 -0.00002 1.90802 A14 1.90353 -0.00002 0.00012 -0.00020 -0.00008 1.90344 A15 1.95182 0.00002 0.00005 0.00006 0.00012 1.95194 A16 1.86198 0.00001 -0.00002 0.00007 0.00005 1.86203 A17 1.91179 -0.00001 -0.00001 -0.00014 -0.00015 1.91164 A18 1.92446 0.00000 0.00009 -0.00002 0.00007 1.92453 A19 1.92311 0.00000 -0.00010 -0.00007 -0.00017 1.92294 A20 1.91311 0.00000 0.00017 -0.00008 0.00009 1.91321 A21 1.90228 0.00000 0.00005 -0.00006 -0.00001 1.90227 A22 1.88328 0.00001 0.00000 0.00017 0.00016 1.88345 A23 1.93329 0.00000 -0.00016 0.00007 -0.00009 1.93320 A24 1.90863 0.00000 0.00006 -0.00003 0.00003 1.90865 A25 1.93391 0.00000 -0.00005 -0.00005 -0.00010 1.93381 A26 1.90332 -0.00002 0.00006 -0.00018 -0.00012 1.90320 A27 1.92388 0.00001 0.00000 0.00020 0.00020 1.92408 A28 1.88113 0.00001 0.00001 0.00009 0.00010 1.88122 A29 1.91250 -0.00001 -0.00013 -0.00011 -0.00023 1.91227 A30 1.90844 0.00001 0.00012 0.00004 0.00016 1.90860 A31 1.96284 0.00000 0.00009 0.00006 0.00015 1.96299 A32 1.90716 0.00001 0.00007 -0.00005 0.00002 1.90717 A33 1.91172 0.00001 -0.00001 0.00003 0.00002 1.91175 A34 1.90057 -0.00001 -0.00003 -0.00010 -0.00013 1.90044 A35 1.91027 -0.00001 -0.00009 -0.00003 -0.00012 1.91015 A36 1.86888 0.00001 -0.00005 0.00009 0.00004 1.86893 A37 1.94748 -0.00003 -0.00010 -0.00011 -0.00020 1.94728 A38 2.00068 0.00004 0.00007 -0.00010 -0.00003 2.00065 A39 1.79037 -0.00007 -0.00010 -0.00005 -0.00015 1.79022 A40 1.89375 -0.00001 0.00003 -0.00001 0.00002 1.89377 A41 1.88271 0.00003 0.00006 -0.00002 0.00004 1.88275 A42 1.94458 0.00004 0.00004 0.00029 0.00033 1.94491 A43 1.91438 -0.00007 -0.00020 -0.00017 -0.00037 1.91402 A44 1.87342 0.00001 0.00001 0.00020 0.00021 1.87362 A45 2.02330 0.00010 0.00034 -0.00011 0.00023 2.02353 A46 1.87547 0.00002 0.00002 0.00000 0.00002 1.87549 A47 1.87903 -0.00002 0.00005 0.00010 0.00015 1.87918 A48 1.89324 -0.00005 -0.00024 -0.00001 -0.00025 1.89299 A49 1.88416 0.00002 0.00005 0.00039 0.00043 1.88459 A50 1.88411 0.00007 0.00005 0.00012 0.00017 1.88428 A51 2.02874 -0.00009 -0.00005 -0.00069 -0.00074 2.02800 A52 1.87954 -0.00002 -0.00002 0.00009 0.00007 1.87961 A53 1.85838 0.00004 0.00013 0.00032 0.00045 1.85883 A54 1.92350 -0.00001 -0.00016 -0.00016 -0.00032 1.92318 A55 1.74795 0.00006 -0.00010 0.00048 0.00039 1.74834 A56 1.95127 -0.00006 0.00000 -0.00047 -0.00047 1.95080 A57 2.01698 0.00002 0.00007 0.00030 0.00037 2.01735 A58 1.93751 -0.00003 -0.00033 -0.00010 -0.00043 1.93709 A59 1.89672 -0.00001 0.00032 -0.00002 0.00030 1.89701 A60 1.90752 0.00001 0.00002 -0.00015 -0.00012 1.90740 D1 3.06553 0.00001 0.00066 0.00005 0.00071 3.06624 D2 -0.61258 0.00004 0.00063 -0.00032 0.00031 -0.61227 D3 -0.97536 -0.00001 0.00052 -0.00023 0.00029 -0.97507 D4 1.62972 0.00002 0.00049 -0.00061 -0.00011 1.62961 D5 -0.84282 -0.00001 -0.00121 0.00077 -0.00044 -0.84326 D6 -2.89603 0.00002 -0.00078 0.00082 0.00004 -2.89599 D7 1.19050 0.00003 -0.00086 0.00117 0.00032 1.19082 D8 1.43833 -0.00004 -0.00151 0.00058 -0.00093 1.43740 D9 -0.61488 -0.00001 -0.00108 0.00063 -0.00045 -0.61533 D10 -2.81153 0.00000 -0.00116 0.00099 -0.00017 -2.81170 D11 -0.06968 0.00000 0.00032 -0.00040 -0.00008 -0.06975 D12 3.02555 0.00001 0.00050 -0.00031 0.00019 3.02574 D13 3.08507 0.00000 -0.00001 0.00021 0.00020 3.08527 D14 -0.10289 0.00001 0.00017 0.00030 0.00047 -0.10243 D15 1.90423 -0.00001 -0.00024 -0.00057 -0.00081 1.90343 D16 -2.34916 -0.00001 -0.00033 -0.00047 -0.00081 -2.34997 D17 -0.21602 -0.00001 -0.00010 -0.00060 -0.00069 -0.21671 D18 -1.22441 -0.00001 -0.00056 0.00003 -0.00054 -1.22494 D19 0.80538 -0.00001 -0.00066 0.00013 -0.00053 0.80485 D20 2.93853 -0.00001 -0.00042 0.00000 -0.00042 2.93811 D21 -0.74233 0.00002 0.00013 0.00096 0.00108 -0.74124 D22 3.01151 0.00002 0.00018 0.00143 0.00160 3.01312 D23 2.44516 0.00002 -0.00005 0.00088 0.00083 2.44599 D24 -0.08419 0.00002 0.00000 0.00135 0.00135 -0.08284 D25 -0.19738 0.00000 -0.00008 0.00029 0.00021 -0.19717 D26 -2.31008 0.00001 -0.00016 0.00041 0.00026 -2.30983 D27 1.93086 -0.00001 -0.00014 0.00032 0.00018 1.93104 D28 2.89699 0.00000 0.00010 0.00037 0.00047 2.89746 D29 0.78428 0.00002 0.00003 0.00049 0.00052 0.78480 D30 -1.25796 -0.00001 0.00004 0.00039 0.00044 -1.25752 D31 1.11622 0.00000 0.00048 0.00049 0.00096 1.11719 D32 -3.00561 -0.00001 0.00049 0.00031 0.00080 -3.00481 D33 -0.89511 0.00001 0.00050 0.00058 0.00109 -0.89402 D34 -2.56614 -0.00003 0.00046 -0.00013 0.00033 -2.56581 D35 -0.40479 -0.00003 0.00047 -0.00030 0.00016 -0.40463 D36 1.70572 -0.00001 0.00048 -0.00003 0.00045 1.70616 D37 2.93036 0.00000 -0.00027 0.00026 -0.00001 2.93035 D38 -1.28282 0.00001 -0.00023 0.00038 0.00015 -1.28267 D39 0.80554 0.00000 -0.00003 0.00026 0.00023 0.80577 D40 0.81227 0.00000 0.00001 0.00002 0.00003 0.81231 D41 2.88228 0.00001 0.00005 0.00014 0.00019 2.88247 D42 -1.31254 0.00000 0.00025 0.00002 0.00027 -1.31228 D43 -1.23171 -0.00001 -0.00002 0.00004 0.00002 -1.23169 D44 0.83830 0.00000 0.00002 0.00016 0.00017 0.83847 D45 2.92666 0.00000 0.00022 0.00004 0.00025 2.92691 D46 3.05051 0.00001 0.00035 0.00028 0.00064 3.05115 D47 0.98268 0.00001 0.00034 0.00032 0.00066 0.98334 D48 -1.11261 0.00000 0.00016 0.00025 0.00041 -1.11220 D49 0.93188 0.00002 0.00055 0.00037 0.00092 0.93280 D50 -1.13595 0.00001 0.00054 0.00040 0.00094 -1.13501 D51 3.05194 0.00001 0.00036 0.00034 0.00070 3.05264 D52 -1.14153 0.00001 0.00062 0.00014 0.00076 -1.14077 D53 3.07382 0.00000 0.00061 0.00017 0.00078 3.07460 D54 0.97853 0.00000 0.00043 0.00011 0.00053 0.97906 D55 0.79843 0.00000 -0.00007 -0.00050 -0.00057 0.79787 D56 2.91491 0.00000 0.00006 -0.00060 -0.00053 2.91438 D57 -1.33063 -0.00001 -0.00006 -0.00056 -0.00062 -1.33124 D58 2.93118 0.00000 -0.00022 -0.00050 -0.00072 2.93046 D59 -1.23553 0.00000 -0.00009 -0.00060 -0.00068 -1.23621 D60 0.80212 -0.00001 -0.00021 -0.00056 -0.00077 0.80135 D61 -1.29376 0.00001 -0.00021 -0.00043 -0.00064 -1.29440 D62 0.82272 0.00001 -0.00008 -0.00053 -0.00061 0.82211 D63 2.86036 0.00000 -0.00020 -0.00049 -0.00069 2.85967 D64 -2.29922 -0.00004 -0.00045 -0.00148 -0.00193 -2.30116 D65 1.95146 -0.00003 -0.00037 -0.00151 -0.00188 1.94959 D66 -0.16724 -0.00005 -0.00030 -0.00156 -0.00186 -0.16910 D67 1.92619 0.00001 -0.00032 -0.00133 -0.00165 1.92454 D68 -0.10631 0.00002 -0.00024 -0.00135 -0.00159 -0.10790 D69 -2.22501 0.00000 -0.00016 -0.00141 -0.00158 -2.22659 D70 -0.15058 -0.00002 -0.00041 -0.00148 -0.00189 -0.15247 D71 -2.18308 -0.00001 -0.00033 -0.00150 -0.00183 -2.18491 D72 1.98141 -0.00003 -0.00026 -0.00156 -0.00182 1.97959 D73 -1.29908 0.00004 -0.00073 0.00172 0.00100 -1.29809 D74 2.95688 0.00001 -0.00076 0.00136 0.00060 2.95747 D75 0.78624 0.00004 -0.00055 0.00198 0.00142 0.78766 D76 0.85153 0.00000 -0.00071 0.00150 0.00079 0.85231 D77 -1.17570 -0.00002 -0.00074 0.00113 0.00039 -1.17531 D78 2.93684 0.00001 -0.00054 0.00175 0.00122 2.93806 D79 2.87602 -0.00001 -0.00079 0.00155 0.00076 2.87679 D80 0.84880 -0.00003 -0.00082 0.00118 0.00036 0.84916 D81 -1.32184 0.00000 -0.00061 0.00180 0.00119 -1.32065 D82 -0.29889 0.00005 0.00129 -0.00122 0.00008 -0.29881 D83 1.76449 0.00001 0.00110 -0.00154 -0.00043 1.76406 D84 -2.42035 0.00000 0.00113 -0.00179 -0.00066 -2.42101 D85 1.80034 0.00005 0.00142 -0.00092 0.00050 1.80084 D86 -2.41947 0.00000 0.00123 -0.00124 -0.00001 -2.41948 D87 -0.32113 -0.00001 0.00126 -0.00150 -0.00024 -0.32136 D88 -2.44916 0.00004 0.00139 -0.00072 0.00068 -2.44849 D89 -0.38578 0.00000 0.00120 -0.00104 0.00016 -0.38562 D90 1.71255 -0.00001 0.00123 -0.00129 -0.00006 1.71249 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005365 0.001800 NO RMS Displacement 0.001105 0.001200 YES Predicted change in Energy=-7.664990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649130 -0.964974 -1.009175 2 6 0 -1.277155 -0.872988 -0.842014 3 6 0 -0.487296 0.134790 -0.478305 4 6 0 0.897147 0.152827 -0.974894 5 1 0 2.622672 -0.835654 -1.462950 6 1 0 -0.893234 -1.597518 -1.535059 7 6 0 -2.696257 -1.075121 -0.365145 8 1 0 -3.383464 -0.875985 -1.185134 9 1 0 -2.832925 -2.117122 -0.089656 10 6 0 -3.035900 -0.160838 0.823767 11 1 0 -4.104374 -0.168090 1.007806 12 1 0 -2.540600 -0.526453 1.717853 13 6 0 -2.545841 1.262460 0.515983 14 1 0 -2.850580 1.951736 1.295832 15 1 0 -2.992061 1.597092 -0.415271 16 6 0 -1.011203 1.280528 0.382274 17 1 0 -0.708418 2.224048 -0.055606 18 1 0 -0.561398 1.228121 1.370083 19 6 0 1.823187 1.336391 -0.752428 20 1 0 2.509344 1.466182 -1.580196 21 1 0 1.319799 2.273948 -0.574696 22 6 0 2.682646 0.873416 0.536753 23 1 0 2.704570 1.674407 1.267588 24 1 0 3.700948 0.708752 0.204177 25 6 0 2.179182 -0.430928 1.270284 26 1 0 1.285972 -0.177473 1.827272 27 1 0 2.939796 -0.727859 1.984318 28 6 0 1.789721 -1.676121 0.321574 29 1 0 2.582769 -2.410845 0.301869 30 1 0 0.891102 -2.132576 0.702462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.932499 0.000000 3 C 2.460817 1.331082 0.000000 4 C 1.347640 2.407809 1.470921 0.000000 5 H 1.081860 3.949128 3.403409 2.047615 0.000000 6 H 2.672130 1.073616 2.069398 2.565727 3.598226 7 C 4.394234 1.510665 2.521150 3.846063 5.436315 8 H 5.036456 2.134075 3.147867 4.407527 6.012693 9 H 4.718239 2.129397 3.274772 4.455306 5.769890 10 C 5.094685 2.524909 2.877181 4.336177 6.140349 11 H 6.148662 3.451359 3.922183 5.389741 7.197460 12 H 5.018248 2.875639 3.078378 4.419323 6.072272 13 C 4.988522 2.830876 2.549089 3.912566 5.918766 14 H 5.836749 3.876224 3.469000 4.736848 6.733268 15 H 5.334563 3.037155 2.901060 4.186290 6.208149 16 C 3.749104 2.491434 1.525710 2.599119 4.592181 17 H 4.078871 3.245540 2.143028 2.777209 4.736936 18 H 3.918797 3.133742 2.148814 2.963533 4.735351 19 C 2.322175 3.808084 2.618648 1.519166 2.421116 20 H 2.641317 4.511564 3.459280 2.165749 2.307605 21 H 3.284486 4.088868 2.801942 2.199534 3.486560 22 C 2.614905 4.542131 3.409464 2.447924 2.631223 23 H 3.641969 5.176271 3.950516 3.257408 3.709845 24 H 2.912652 5.327094 4.282126 3.092016 2.515389 25 C 2.400435 4.074737 3.238472 2.650510 2.798402 26 H 2.966054 3.765429 2.925350 2.848231 3.611860 27 H 3.268492 5.078572 4.307393 3.702021 3.463502 28 C 1.515384 3.377083 3.017286 2.413000 2.141196 29 H 2.163575 4.309581 4.063770 3.323230 2.365883 30 H 2.206264 2.945049 2.904332 2.834895 3.060940 6 7 8 9 10 6 H 0.000000 7 C 2.211897 0.000000 8 H 2.616163 1.088251 0.000000 9 H 2.474183 1.086434 1.744587 0.000000 10 C 3.495587 1.537785 2.160537 2.168545 0.000000 11 H 4.338301 2.165755 2.414500 2.572884 1.084233 12 H 3.800320 2.159663 3.043012 2.425442 1.085535 13 C 3.888105 2.502658 2.858034 3.445401 1.536446 14 H 4.943921 3.456085 3.799363 4.298312 2.172592 15 H 3.983031 2.689003 2.619542 3.731854 2.151152 16 C 3.460236 2.991174 3.568605 3.883994 2.524252 17 H 4.102110 3.864173 4.247577 4.833264 3.446468 18 H 4.066227 3.587975 4.349765 4.298991 2.889780 19 C 4.074221 5.137193 5.673717 5.834843 5.323233 20 H 4.578846 5.918855 6.353504 6.603152 6.259070 21 H 4.561586 5.233439 5.693453 6.063157 5.182277 22 C 4.815064 5.791616 6.543928 6.305333 5.818404 23 H 5.612889 6.276516 7.041627 6.847018 6.043020 24 H 5.426816 6.665625 7.391243 7.124844 6.820938 25 C 4.320951 5.182616 6.096735 5.460210 5.241126 26 H 4.250969 4.633639 5.600548 4.939855 4.436877 27 H 5.275835 6.116017 7.074672 6.289334 6.113701 28 C 3.263665 4.577857 5.447222 4.661807 5.082804 29 H 4.014772 5.486089 6.337421 5.437766 6.074895 30 H 2.911468 3.889363 4.838797 3.807370 4.395886 11 12 13 14 15 11 H 0.000000 12 H 1.754418 0.000000 13 C 2.171955 2.155164 0.000000 14 H 2.479641 2.532906 1.084495 0.000000 15 H 2.525521 3.043597 1.085507 1.753186 0.000000 16 C 3.472390 2.718089 1.540558 2.160651 2.158724 17 H 4.287853 3.750640 2.151159 2.547428 2.395299 18 H 3.825354 2.667717 2.160713 2.401975 3.038380 19 C 6.363793 5.349309 4.550026 5.139855 4.834072 20 H 7.287652 6.352138 5.476346 6.102137 5.624913 21 H 6.155446 5.291570 4.141963 4.582003 4.367572 22 C 6.882606 5.535064 5.242982 5.688195 5.799341 23 H 7.058612 5.705991 5.319908 5.562140 5.940505 24 H 7.895425 6.540174 6.279028 6.757162 6.780062 25 C 6.294526 4.741917 5.075664 5.565630 5.804801 26 H 5.452288 3.844010 4.298334 4.682629 5.145838 27 H 7.133530 5.490566 6.017441 6.417374 6.808110 28 C 6.122534 4.692868 5.241197 5.970168 5.841430 29 H 7.088454 5.639579 6.312024 7.038561 6.903374 30 H 5.376544 3.922656 4.834628 5.570806 5.498974 16 17 18 19 20 16 C 0.000000 17 H 1.083350 0.000000 18 H 1.086663 1.745300 0.000000 19 C 3.053594 2.771736 3.194217 0.000000 20 H 4.034849 3.640430 4.265006 1.082986 0.000000 21 H 2.708551 2.094185 2.900831 1.078889 1.754575 22 C 3.719425 3.697893 3.368097 1.617098 2.205194 23 H 3.840038 3.701545 3.297912 2.229698 2.862053 24 H 4.750054 4.669703 4.449346 2.198866 2.275436 25 C 3.727760 4.140665 3.205180 2.709522 3.439952 26 H 3.080714 3.645562 2.365902 3.038954 3.976064 27 H 4.712808 5.117080 4.057278 3.605236 4.207715 28 C 4.073160 4.646965 3.880947 3.198411 3.742814 29 H 5.152604 5.695782 4.926351 3.966142 4.310325 30 H 3.920531 4.702479 3.721527 3.875464 4.558541 21 22 23 24 25 21 H 0.000000 22 C 2.248146 0.000000 23 H 2.381397 1.084521 0.000000 24 H 2.954040 1.083817 1.748171 0.000000 25 C 3.385091 1.578878 2.169902 2.179731 0.000000 26 H 3.432210 2.172673 2.398985 3.041701 1.082728 27 H 4.264245 2.173856 2.517919 2.410831 1.084688 28 C 4.077644 2.709937 3.599713 3.058463 1.613145 29 H 4.930593 3.294164 4.199611 3.315381 2.240710 30 H 4.607860 3.503296 4.254545 4.026993 2.208433 26 27 28 29 30 26 H 0.000000 27 H 1.750064 0.000000 28 C 2.183309 2.233068 0.000000 29 H 2.999415 2.406355 1.081264 0.000000 30 H 2.289880 2.795270 1.077470 1.760581 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687334 1.123182 -0.790603 2 6 0 1.242714 1.046437 -0.698519 3 6 0 0.472526 -0.023966 -0.517335 4 6 0 -0.921854 0.030767 -0.982438 5 1 0 -2.668730 1.066902 -1.242395 6 1 0 0.835759 1.882825 -1.234703 7 6 0 2.669182 1.176723 -0.218599 8 1 0 3.341079 1.146692 -1.074135 9 1 0 2.799554 2.149909 0.246430 10 6 0 3.044613 0.059671 0.769343 11 1 0 4.116600 0.048513 0.931453 12 1 0 2.564207 0.242130 1.725536 13 6 0 2.564698 -1.287254 0.207077 14 1 0 2.893928 -2.106645 0.836630 15 1 0 2.994889 -1.433027 -0.778829 16 6 0 1.027879 -1.303414 0.101037 17 1 0 0.726844 -2.151792 -0.501691 18 1 0 0.598586 -1.445490 1.089145 19 6 0 -1.829140 -1.187657 -0.970633 20 1 0 -2.531176 -1.169320 -1.795052 21 1 0 -1.311228 -2.134028 -0.982894 22 6 0 -2.666335 -0.989853 0.398667 23 1 0 -2.663415 -1.914717 0.965064 24 1 0 -3.693319 -0.781063 0.122313 25 6 0 -2.162590 0.160058 1.356165 26 1 0 -1.254862 -0.180235 1.838378 27 1 0 -2.911261 0.304995 2.127549 28 6 0 -1.807872 1.567899 0.653033 29 1 0 -2.609645 2.280793 0.787477 30 1 0 -0.906729 1.957998 1.096548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7429008 0.6369676 0.5755781 Standard basis: 3-21G (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 722.2663234351 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 5.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 1.2\HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000349 -0.000056 0.000018 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=56109022. 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(RHF) = -462.201716634 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0014 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 -0.000039057 -0.000051526 -0.000093862 2 6 -0.000058983 0.000001310 -0.000029488 3 6 0.000076644 0.000012759 -0.000032743 4 6 -0.000026950 0.000000134 0.000063069 5 1 0.000016870 -0.000000653 0.000000064 6 1 0.000006958 0.000005387 0.000011113 7 6 0.000011555 -0.000021741 0.000006464 8 1 0.000007724 0.000008278 0.000001468 9 1 -0.000005594 0.000000781 -0.000008947 10 6 -0.000004282 -0.000018493 0.000023264 11 1 0.000007891 0.000008781 -0.000002948 12 1 0.000001664 0.000001472 -0.000005025 13 6 -0.000022372 0.000018803 -0.000012548 14 1 0.000005327 -0.000002110 -0.000000689 15 1 0.000003865 -0.000002446 0.000003134 16 6 -0.000001071 0.000011065 0.000034458 17 1 -0.000005525 -0.000001456 -0.000007548 18 1 -0.000006237 0.000000443 -0.000015822 19 6 0.000046628 0.000020473 0.000050619 20 1 -0.000000268 0.000001148 -0.000007105 21 1 -0.000016349 -0.000016194 -0.000005800 22 6 -0.000056118 0.000057807 -0.000054379 23 1 0.000018219 0.000004661 0.000002846 24 1 -0.000011251 -0.000020059 0.000007039 25 6 -0.000016652 -0.000080634 0.000022542 26 1 0.000022127 0.000007250 -0.000006224 27 1 -0.000002224 0.000012240 -0.000001425 28 6 0.000052636 0.000054669 0.000073441 29 1 -0.000007549 -0.000007725 0.000001761 30 1 0.000002374 -0.000004425 -0.000016729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093862 RMS 0.000027916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048408 RMS 0.000011122 Search for a local minimum. Step number 8 out of a maximum of 180 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 3 4 5 6 7 8 DE= -8.31D-07 DEPred=-7.66D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.15D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00459 0.00522 0.00613 0.01141 Eigenvalues --- 0.01285 0.01448 0.01681 0.01855 0.01985 Eigenvalues --- 0.02785 0.02995 0.03138 0.03340 0.03931 Eigenvalues --- 0.04243 0.04349 0.04762 0.04946 0.05081 Eigenvalues --- 0.05169 0.05321 0.05776 0.05903 0.06086 Eigenvalues --- 0.06345 0.06961 0.07203 0.07251 0.07307 Eigenvalues --- 0.07693 0.07737 0.07851 0.07925 0.08784 Eigenvalues --- 0.09060 0.09316 0.09421 0.09622 0.10801 Eigenvalues --- 0.11726 0.12070 0.12367 0.12846 0.16011 Eigenvalues --- 0.16351 0.18619 0.19151 0.19482 0.21481 Eigenvalues --- 0.22920 0.23020 0.24547 0.25243 0.25866 Eigenvalues --- 0.27891 0.28095 0.28272 0.29771 0.31701 Eigenvalues --- 0.31942 0.32131 0.32509 0.32557 0.32752 Eigenvalues --- 0.32796 0.32878 0.32919 0.33104 0.33157 Eigenvalues --- 0.33183 0.33277 0.33412 0.33421 0.33600 Eigenvalues --- 0.33706 0.34049 0.34341 0.35396 0.35649 Eigenvalues --- 0.36055 0.39301 0.47182 0.54469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.28639187D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05267 0.00465 -0.10213 0.02211 0.02270 Iteration 1 RMS(Cart)= 0.00060329 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54667 0.00004 0.00009 0.00005 0.00014 2.54681 R2 2.04442 0.00002 -0.00003 0.00007 0.00004 2.04446 R3 2.86366 0.00005 -0.00005 0.00024 0.00019 2.86385 R4 2.51538 0.00003 0.00002 0.00003 0.00006 2.51544 R5 2.02884 -0.00001 0.00002 -0.00005 -0.00003 2.02881 R6 2.85474 -0.00001 -0.00002 -0.00003 -0.00005 2.85470 R7 2.77964 -0.00003 -0.00005 -0.00015 -0.00020 2.77944 R8 2.88317 0.00002 0.00006 0.00004 0.00011 2.88328 R9 2.87081 0.00001 0.00005 -0.00002 0.00003 2.87084 R10 2.05650 0.00000 0.00003 -0.00004 -0.00001 2.05648 R11 2.05306 0.00000 -0.00002 -0.00001 -0.00003 2.05303 R12 2.90599 0.00001 -0.00003 0.00003 0.00000 2.90599 R13 2.04890 -0.00001 0.00002 -0.00005 -0.00003 2.04888 R14 2.05136 0.00000 -0.00002 -0.00002 -0.00004 2.05133 R15 2.90346 0.00001 -0.00003 0.00006 0.00003 2.90349 R16 2.04940 0.00000 0.00002 -0.00004 -0.00001 2.04939 R17 2.05131 -0.00001 -0.00001 -0.00003 -0.00004 2.05127 R18 2.91123 0.00001 0.00000 0.00004 0.00004 2.91127 R19 2.04723 0.00000 -0.00002 0.00001 -0.00001 2.04722 R20 2.05350 -0.00002 0.00002 -0.00008 -0.00006 2.05343 R21 2.04655 0.00001 -0.00002 0.00002 -0.00001 2.04654 R22 2.03880 -0.00001 0.00000 -0.00002 -0.00002 2.03879 R23 3.05587 -0.00004 -0.00012 -0.00019 -0.00030 3.05557 R24 2.04945 0.00001 0.00001 -0.00002 -0.00001 2.04944 R25 2.04812 -0.00001 0.00000 -0.00003 -0.00003 2.04809 R26 2.98365 0.00003 0.00006 0.00005 0.00011 2.98376 R27 2.04606 -0.00002 -0.00003 -0.00005 -0.00007 2.04598 R28 2.04976 -0.00001 0.00001 -0.00004 -0.00003 2.04973 R29 3.04840 -0.00003 -0.00001 -0.00022 -0.00023 3.04817 R30 2.04329 0.00000 0.00004 -0.00003 0.00001 2.04330 R31 2.03612 -0.00001 -0.00002 0.00001 -0.00001 2.03611 A1 1.99726 0.00001 -0.00008 -0.00001 -0.00009 1.99717 A2 2.00279 -0.00002 -0.00012 -0.00012 -0.00024 2.00255 A3 1.91872 -0.00001 -0.00010 0.00000 -0.00010 1.91862 A4 2.06590 -0.00001 -0.00003 -0.00007 -0.00010 2.06580 A5 2.18032 0.00001 0.00001 0.00002 0.00003 2.18035 A6 2.03689 0.00000 0.00002 0.00005 0.00007 2.03696 A7 2.06638 0.00001 -0.00003 0.00003 0.00001 2.06639 A8 2.11638 -0.00002 -0.00006 -0.00003 -0.00009 2.11629 A9 2.09950 0.00001 0.00010 -0.00002 0.00007 2.09957 A10 2.12188 0.00003 0.00000 0.00010 0.00011 2.12199 A11 1.88578 0.00000 0.00001 0.00020 0.00021 1.88599 A12 2.13394 -0.00002 0.00004 -0.00008 -0.00003 2.13391 A13 1.90802 0.00000 -0.00007 -0.00002 -0.00009 1.90793 A14 1.90344 0.00000 0.00004 0.00003 0.00008 1.90352 A15 1.95194 0.00000 0.00003 -0.00007 -0.00004 1.95189 A16 1.86203 0.00000 0.00003 -0.00002 0.00001 1.86203 A17 1.91164 0.00000 -0.00003 -0.00005 -0.00008 1.91156 A18 1.92453 0.00000 0.00001 0.00012 0.00013 1.92466 A19 1.92294 0.00000 -0.00006 0.00007 0.00001 1.92295 A20 1.91321 0.00000 0.00007 -0.00001 0.00006 1.91326 A21 1.90227 0.00000 -0.00002 -0.00008 -0.00010 1.90217 A22 1.88345 0.00000 0.00006 0.00002 0.00008 1.88353 A23 1.93320 -0.00001 -0.00006 -0.00004 -0.00010 1.93310 A24 1.90865 0.00000 0.00002 0.00004 0.00006 1.90871 A25 1.93381 0.00000 -0.00005 0.00007 0.00001 1.93382 A26 1.90320 0.00000 -0.00002 0.00002 -0.00001 1.90319 A27 1.92408 0.00000 0.00003 -0.00002 0.00001 1.92409 A28 1.88122 0.00000 0.00004 0.00000 0.00004 1.88126 A29 1.91227 0.00000 -0.00006 -0.00003 -0.00008 1.91218 A30 1.90860 0.00000 0.00007 -0.00003 0.00004 1.90864 A31 1.96299 0.00001 0.00005 0.00003 0.00008 1.96307 A32 1.90717 0.00000 0.00004 -0.00007 -0.00003 1.90715 A33 1.91175 0.00000 0.00001 -0.00004 -0.00002 1.91173 A34 1.90044 0.00000 -0.00006 0.00002 -0.00005 1.90040 A35 1.91015 0.00000 -0.00006 0.00003 -0.00002 1.91013 A36 1.86893 0.00000 0.00001 0.00003 0.00004 1.86896 A37 1.94728 -0.00001 0.00000 -0.00006 -0.00006 1.94722 A38 2.00065 -0.00001 -0.00003 -0.00017 -0.00020 2.00045 A39 1.79022 0.00001 0.00008 -0.00007 0.00000 1.79022 A40 1.89377 0.00000 -0.00002 0.00006 0.00004 1.89380 A41 1.88275 0.00000 -0.00003 0.00010 0.00007 1.88282 A42 1.94491 0.00001 0.00002 0.00015 0.00017 1.94507 A43 1.91402 0.00000 0.00000 0.00011 0.00011 1.91412 A44 1.87362 0.00000 -0.00004 0.00001 -0.00003 1.87360 A45 2.02353 0.00002 0.00010 0.00003 0.00013 2.02366 A46 1.87549 0.00000 0.00002 -0.00007 -0.00005 1.87544 A47 1.87918 0.00000 0.00013 0.00004 0.00016 1.87934 A48 1.89299 -0.00002 -0.00022 -0.00013 -0.00035 1.89264 A49 1.88459 -0.00001 0.00001 0.00003 0.00004 1.88464 A50 1.88428 0.00000 0.00000 -0.00005 -0.00005 1.88423 A51 2.02800 -0.00001 -0.00007 -0.00015 -0.00021 2.02779 A52 1.87961 0.00000 0.00001 -0.00002 -0.00001 1.87959 A53 1.85883 0.00001 0.00013 0.00010 0.00023 1.85906 A54 1.92318 0.00001 -0.00008 0.00010 0.00002 1.92320 A55 1.74834 0.00002 0.00021 0.00007 0.00028 1.74862 A56 1.95080 -0.00001 0.00000 -0.00005 -0.00006 1.95074 A57 2.01735 -0.00001 -0.00012 0.00001 -0.00012 2.01724 A58 1.93709 0.00000 -0.00008 0.00001 -0.00007 1.93702 A59 1.89701 0.00000 0.00002 0.00011 0.00013 1.89714 A60 1.90740 0.00000 -0.00002 -0.00012 -0.00014 1.90726 D1 3.06624 0.00000 0.00008 -0.00046 -0.00039 3.06585 D2 -0.61227 0.00000 0.00019 -0.00010 0.00010 -0.61217 D3 -0.97507 -0.00003 -0.00026 -0.00059 -0.00084 -0.97591 D4 1.62961 -0.00003 -0.00014 -0.00022 -0.00035 1.62926 D5 -0.84326 0.00002 -0.00008 0.00020 0.00012 -0.84314 D6 -2.89599 0.00001 -0.00011 0.00017 0.00006 -2.89593 D7 1.19082 0.00002 0.00002 0.00037 0.00040 1.19122 D8 1.43740 0.00000 -0.00039 0.00008 -0.00031 1.43710 D9 -0.61533 -0.00001 -0.00041 0.00005 -0.00036 -0.61569 D10 -2.81170 0.00001 -0.00028 0.00025 -0.00003 -2.81172 D11 -0.06975 0.00000 -0.00004 0.00027 0.00023 -0.06952 D12 3.02574 0.00000 0.00016 -0.00021 -0.00005 3.02569 D13 3.08527 0.00000 -0.00009 0.00005 -0.00004 3.08522 D14 -0.10243 -0.00001 0.00011 -0.00043 -0.00032 -0.10275 D15 1.90343 0.00000 -0.00026 -0.00013 -0.00038 1.90304 D16 -2.34997 0.00000 -0.00024 -0.00014 -0.00038 -2.35035 D17 -0.21671 0.00000 -0.00018 -0.00001 -0.00019 -0.21690 D18 -1.22494 -0.00001 -0.00031 -0.00034 -0.00065 -1.22559 D19 0.80485 -0.00001 -0.00030 -0.00036 -0.00065 0.80420 D20 2.93811 0.00000 -0.00023 -0.00023 -0.00046 2.93765 D21 -0.74124 0.00000 -0.00010 -0.00002 -0.00012 -0.74136 D22 3.01312 -0.00001 -0.00023 -0.00053 -0.00076 3.01236 D23 2.44599 0.00000 -0.00029 0.00046 0.00017 2.44615 D24 -0.08284 -0.00001 -0.00042 -0.00005 -0.00048 -0.08331 D25 -0.19717 0.00000 0.00004 0.00054 0.00058 -0.19659 D26 -2.30983 0.00001 0.00006 0.00054 0.00060 -2.30923 D27 1.93104 0.00001 0.00001 0.00057 0.00059 1.93162 D28 2.89746 0.00000 0.00024 0.00004 0.00029 2.89775 D29 0.78480 0.00000 0.00026 0.00005 0.00031 0.78511 D30 -1.25752 0.00000 0.00022 0.00008 0.00030 -1.25722 D31 1.11719 -0.00001 -0.00003 0.00038 0.00035 1.11754 D32 -3.00481 -0.00002 -0.00009 0.00029 0.00020 -3.00462 D33 -0.89402 -0.00001 -0.00004 0.00033 0.00029 -0.89373 D34 -2.56581 0.00001 0.00007 0.00082 0.00090 -2.56492 D35 -0.40463 0.00000 0.00001 0.00073 0.00074 -0.40389 D36 1.70616 0.00001 0.00007 0.00077 0.00084 1.70700 D37 2.93035 -0.00001 -0.00003 0.00023 0.00020 2.93055 D38 -1.28267 0.00000 0.00005 0.00029 0.00034 -1.28234 D39 0.80577 0.00000 0.00010 0.00029 0.00039 0.80615 D40 0.81231 0.00000 0.00007 0.00033 0.00040 0.81271 D41 2.88247 0.00000 0.00015 0.00039 0.00054 2.88301 D42 -1.31228 0.00001 0.00020 0.00039 0.00059 -1.31169 D43 -1.23169 0.00000 0.00005 0.00031 0.00036 -1.23133 D44 0.83847 0.00000 0.00013 0.00037 0.00050 0.83897 D45 2.92691 0.00001 0.00018 0.00037 0.00055 2.92746 D46 3.05115 0.00000 0.00014 -0.00016 -0.00001 3.05114 D47 0.98334 0.00000 0.00014 -0.00020 -0.00007 0.98327 D48 -1.11220 0.00000 0.00005 -0.00016 -0.00011 -1.11231 D49 0.93280 0.00000 0.00027 -0.00016 0.00010 0.93291 D50 -1.13501 0.00000 0.00026 -0.00021 0.00005 -1.13496 D51 3.05264 0.00000 0.00017 -0.00017 0.00001 3.05265 D52 -1.14077 0.00000 0.00022 -0.00019 0.00003 -1.14074 D53 3.07460 0.00000 0.00021 -0.00023 -0.00002 3.07458 D54 0.97906 0.00000 0.00013 -0.00019 -0.00006 0.97900 D55 0.79787 0.00000 -0.00010 -0.00024 -0.00034 0.79753 D56 2.91438 0.00000 -0.00005 -0.00030 -0.00035 2.91402 D57 -1.33124 0.00000 -0.00011 -0.00024 -0.00035 -1.33159 D58 2.93046 0.00000 -0.00018 -0.00019 -0.00038 2.93009 D59 -1.23621 0.00000 -0.00014 -0.00025 -0.00039 -1.23660 D60 0.80135 0.00000 -0.00020 -0.00019 -0.00038 0.80097 D61 -1.29440 0.00000 -0.00013 -0.00023 -0.00036 -1.29476 D62 0.82211 0.00000 -0.00009 -0.00029 -0.00037 0.82174 D63 2.85967 0.00000 -0.00014 -0.00022 -0.00037 2.85931 D64 -2.30116 0.00000 -0.00011 -0.00080 -0.00091 -2.30207 D65 1.94959 -0.00001 -0.00011 -0.00078 -0.00090 1.94869 D66 -0.16910 0.00001 0.00013 -0.00064 -0.00051 -0.16961 D67 1.92454 0.00000 -0.00014 -0.00074 -0.00088 1.92366 D68 -0.10790 -0.00001 -0.00014 -0.00072 -0.00086 -0.10876 D69 -2.22659 0.00001 0.00011 -0.00059 -0.00048 -2.22707 D70 -0.15247 -0.00001 -0.00010 -0.00097 -0.00107 -0.15353 D71 -2.18491 -0.00001 -0.00010 -0.00095 -0.00105 -2.18596 D72 1.97959 0.00000 0.00015 -0.00081 -0.00067 1.97892 D73 -1.29809 -0.00001 -0.00050 0.00058 0.00008 -1.29800 D74 2.95747 0.00000 -0.00052 0.00062 0.00011 2.95758 D75 0.78766 0.00000 -0.00036 0.00064 0.00027 0.78793 D76 0.85231 0.00000 -0.00033 0.00077 0.00045 0.85276 D77 -1.17531 0.00001 -0.00034 0.00081 0.00047 -1.17484 D78 2.93806 0.00001 -0.00019 0.00083 0.00064 2.93870 D79 2.87679 -0.00001 -0.00035 0.00065 0.00030 2.87708 D80 0.84916 0.00000 -0.00037 0.00068 0.00032 0.84948 D81 -1.32065 0.00000 -0.00021 0.00070 0.00049 -1.32017 D82 -0.29881 0.00001 0.00032 -0.00023 0.00009 -0.29872 D83 1.76406 0.00001 0.00040 -0.00025 0.00015 1.76421 D84 -2.42101 0.00001 0.00035 -0.00032 0.00002 -2.42099 D85 1.80084 0.00000 0.00039 -0.00021 0.00018 1.80102 D86 -2.41948 0.00000 0.00047 -0.00023 0.00024 -2.41923 D87 -0.32136 0.00000 0.00042 -0.00030 0.00011 -0.32125 D88 -2.44849 0.00000 0.00044 -0.00013 0.00031 -2.44818 D89 -0.38562 0.00001 0.00052 -0.00015 0.00037 -0.38525 D90 1.71249 0.00001 0.00046 -0.00022 0.00024 1.71273 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002591 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-1.364537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649010 -0.965355 -1.008821 2 6 0 -1.277414 -0.872839 -0.842310 3 6 0 -0.487381 0.134681 -0.478154 4 6 0 0.897064 0.152559 -0.974434 5 1 0 2.622494 -0.836005 -1.462766 6 1 0 -0.893357 -1.597314 -1.535315 7 6 0 -2.696613 -1.074853 -0.365761 8 1 0 -3.383575 -0.874928 -1.185754 9 1 0 -2.833714 -2.116966 -0.090980 10 6 0 -3.036142 -0.161052 0.823552 11 1 0 -4.104602 -0.168249 1.007596 12 1 0 -2.540808 -0.526987 1.717463 13 6 0 -2.546089 1.262344 0.516139 14 1 0 -2.850714 1.951393 1.296221 15 1 0 -2.992369 1.597236 -0.414970 16 6 0 -1.011437 1.280457 0.382383 17 1 0 -0.708749 2.223962 -0.055578 18 1 0 -0.561638 1.228137 1.370161 19 6 0 1.822986 1.336292 -0.752258 20 1 0 2.508691 1.466277 -1.580366 21 1 0 1.319308 2.273645 -0.574329 22 6 0 2.683013 0.873408 0.536375 23 1 0 2.705941 1.674604 1.266944 24 1 0 3.700975 0.708094 0.203131 25 6 0 2.179834 -0.430724 1.270602 26 1 0 1.287008 -0.177074 1.828040 27 1 0 2.940851 -0.727466 1.984260 28 6 0 1.790059 -1.675962 0.322285 29 1 0 2.583078 -2.410723 0.302562 30 1 0 0.891573 -2.132437 0.703446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.932616 0.000000 3 C 2.460864 1.331112 0.000000 4 C 1.347715 2.407748 1.470816 0.000000 5 H 1.081882 3.949127 3.403383 2.047642 0.000000 6 H 2.672114 1.073601 2.069351 2.565589 3.598063 7 C 4.394309 1.510640 2.521173 3.845976 5.436300 8 H 5.036506 2.133981 3.147690 4.407296 6.012580 9 H 4.718416 2.129417 3.274920 4.455327 5.769996 10 C 5.094619 2.524849 2.877166 4.336037 6.140275 11 H 6.148606 3.451317 3.922181 5.389621 7.197389 12 H 5.017904 2.875451 3.078166 4.418942 6.071988 13 C 4.988687 2.830888 2.549220 3.912637 5.918901 14 H 5.836793 3.876194 3.469033 4.736825 6.733320 15 H 5.334972 3.037263 2.901383 4.186619 6.208480 16 C 3.749280 2.491445 1.525766 2.599131 4.592324 17 H 4.079147 3.245382 2.143051 2.777344 4.737167 18 H 3.918919 3.133922 2.148821 2.963411 4.735489 19 C 2.322428 3.807998 2.618548 1.519183 2.421345 20 H 2.641694 4.511183 3.458968 2.165721 2.308091 21 H 3.284601 4.088415 2.801524 2.199404 3.486766 22 C 2.614927 4.542590 3.409748 2.447812 2.631031 23 H 3.642196 5.177406 3.951460 3.257673 3.709642 24 H 2.912013 5.326974 4.281971 3.091472 2.514473 25 C 2.400703 4.075834 3.239115 2.650642 2.798482 26 H 2.966515 3.767109 2.926462 2.848609 3.612080 27 H 3.268636 5.079802 4.308080 3.702078 3.463398 28 C 1.515487 3.377969 3.017592 2.412966 2.141234 29 H 2.163631 4.310361 4.064028 3.323218 2.365940 30 H 2.206275 2.946260 2.904741 2.834875 3.060931 6 7 8 9 10 6 H 0.000000 7 C 2.211912 0.000000 8 H 2.616338 1.088245 0.000000 9 H 2.474091 1.086417 1.744573 0.000000 10 C 3.495516 1.537784 2.160472 2.168628 0.000000 11 H 4.338285 2.165750 2.414551 2.572844 1.084218 12 H 3.800034 2.159689 3.043023 2.425757 1.085514 13 C 3.888139 2.502577 2.857578 3.445440 1.536461 14 H 4.943902 3.456024 3.798978 4.298391 2.172608 15 H 3.983237 2.688857 2.618920 3.731680 2.151146 16 C 3.460213 2.991157 3.568161 3.884231 2.524284 17 H 4.101932 3.863935 4.246776 4.833258 3.446436 18 H 4.066325 3.588218 4.349588 4.299649 2.889948 19 C 4.074032 5.137098 5.673244 5.834992 5.323189 20 H 4.578378 5.918428 6.352618 6.602968 6.258769 21 H 4.561107 5.232930 5.692491 6.062894 5.181869 22 C 4.815266 5.792231 6.544150 6.306361 5.819047 23 H 5.613648 6.277964 7.042588 6.848922 6.044647 24 H 5.426323 6.665708 7.390928 7.125281 6.821224 25 C 4.321875 5.183851 6.097747 5.461957 5.242040 26 H 4.252438 4.635515 5.602169 4.942283 4.438342 27 H 5.276854 6.117538 7.075952 6.291497 6.114942 28 C 3.264595 4.578751 5.448149 4.663105 5.083152 29 H 4.015598 5.486924 6.338352 5.439007 6.075203 30 H 2.912796 3.890599 4.840176 3.809083 4.396332 11 12 13 14 15 11 H 0.000000 12 H 1.754439 0.000000 13 C 2.171886 2.155206 0.000000 14 H 2.479601 2.532953 1.084488 0.000000 15 H 2.525409 3.043600 1.085487 1.753189 0.000000 16 C 3.472363 2.718136 1.540576 2.160600 2.158753 17 H 4.287753 3.750711 2.151137 2.547483 2.395177 18 H 3.825433 2.667994 2.160688 2.401756 3.038319 19 C 6.363727 5.349208 4.550068 5.139853 4.834201 20 H 7.287308 6.351866 5.476104 6.101910 5.624674 21 H 6.155008 5.291157 4.141635 4.581690 4.367320 22 C 6.883227 5.535736 5.243585 5.688721 5.799909 23 H 7.060231 5.707744 5.321418 5.563621 5.941849 24 H 7.895706 6.540526 6.279409 6.757608 6.780375 25 C 6.295411 4.742722 5.076420 5.566107 5.805641 26 H 5.453683 3.845366 4.299493 4.683369 5.147071 27 H 7.134774 5.491808 6.018408 6.418092 6.809086 28 C 6.122897 4.692874 5.241507 5.970178 5.842002 29 H 7.088782 5.639558 6.312321 7.038573 6.903927 30 H 5.377017 3.922619 4.834992 5.570796 5.499666 16 17 18 19 20 16 C 0.000000 17 H 1.083343 0.000000 18 H 1.086629 1.745291 0.000000 19 C 3.053602 2.771823 3.194181 0.000000 20 H 4.034627 3.640190 4.264884 1.082982 0.000000 21 H 2.708153 2.093940 2.900360 1.078880 1.754589 22 C 3.719995 3.698439 3.368797 1.616936 2.205102 23 H 3.841446 3.702833 3.299555 2.229628 2.861727 24 H 4.750428 4.670166 4.449975 2.198691 2.275356 25 C 3.728443 4.141258 3.205839 2.709548 3.440171 26 H 3.081748 3.646373 2.366805 3.038994 3.976222 27 H 4.713634 5.117758 4.058193 3.605170 4.207829 28 C 4.073377 4.647174 3.881020 3.198343 3.743016 29 H 5.152836 5.696024 4.926491 3.966170 4.310693 30 H 3.920762 4.702697 3.721531 3.875395 4.558684 21 22 23 24 25 21 H 0.000000 22 C 2.248115 0.000000 23 H 2.381574 1.084514 0.000000 24 H 2.954274 1.083803 1.748123 0.000000 25 C 3.384950 1.578936 2.170071 2.179512 0.000000 26 H 3.431974 2.172726 2.399356 3.041561 1.082688 27 H 4.264088 2.173856 2.517869 2.410610 1.084671 28 C 4.077366 2.709702 3.599654 3.057698 1.613024 29 H 4.930452 3.293960 4.199408 3.314604 2.240559 30 H 4.607518 3.503180 4.254765 4.026372 2.208418 26 27 28 29 30 26 H 0.000000 27 H 1.750010 0.000000 28 C 2.183351 2.232964 0.000000 29 H 2.999345 2.406131 1.081269 0.000000 30 H 2.290093 2.795348 1.077464 1.760494 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687120 1.123549 -0.790387 2 6 0 1.243045 1.046391 -0.698625 3 6 0 0.472660 -0.023860 -0.517157 4 6 0 -0.921648 0.031017 -0.982122 5 1 0 -2.668396 1.067315 -1.242499 6 1 0 0.836036 1.882764 -1.234763 7 6 0 2.669536 1.176576 -0.218825 8 1 0 3.341322 1.145839 -1.074416 9 1 0 2.800261 2.149971 0.245625 10 6 0 3.044710 0.059831 0.769560 11 1 0 4.116659 0.048600 0.931818 12 1 0 2.564124 0.242552 1.725589 13 6 0 2.564888 -1.287208 0.207450 14 1 0 2.893912 -2.106480 0.837253 15 1 0 2.995287 -1.433178 -0.778314 16 6 0 1.028070 -1.303391 0.101132 17 1 0 0.727213 -2.151683 -0.501793 18 1 0 0.598639 -1.445632 1.089119 19 6 0 -1.828827 -1.187514 -0.970875 20 1 0 -2.530296 -1.169222 -1.795773 21 1 0 -1.310624 -2.133718 -0.982919 22 6 0 -2.666797 -0.989824 0.397776 23 1 0 -2.664970 -1.914903 0.963812 24 1 0 -3.693422 -0.780235 0.120753 25 6 0 -2.163456 0.159658 1.356097 26 1 0 -1.256171 -0.180963 1.838823 27 1 0 -2.912646 0.304408 2.126988 28 6 0 -1.808310 1.567534 0.653528 29 1 0 -2.610072 2.280460 0.787908 30 1 0 -0.907357 1.957557 1.097482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7430345 0.6368465 0.5754959 Standard basis: 3-21G (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 722.2471391417 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 5.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 1.2\HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000057 -0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=56109022. 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(RHF) = -462.201716778 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0014 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 -0.000031947 0.000020230 -0.000043443 2 6 -0.000000499 -0.000013379 0.000005180 3 6 -0.000010911 0.000015995 -0.000012788 4 6 0.000018911 -0.000022591 0.000037081 5 1 0.000007441 -0.000000409 0.000002924 6 1 0.000001977 -0.000003296 -0.000001023 7 6 0.000003796 0.000006573 -0.000006534 8 1 -0.000005114 0.000001605 -0.000000810 9 1 0.000000112 -0.000004848 0.000000470 10 6 -0.000010941 -0.000001847 -0.000003544 11 1 -0.000001592 -0.000001137 0.000004361 12 1 0.000005832 -0.000002755 0.000003683 13 6 0.000004919 -0.000000798 0.000005048 14 1 -0.000002570 0.000001590 -0.000000663 15 1 -0.000001517 0.000001295 -0.000006399 16 6 0.000004417 -0.000006331 0.000011440 17 1 -0.000000671 0.000004134 -0.000006116 18 1 0.000006172 0.000000411 0.000004138 19 6 0.000013660 -0.000016994 0.000002090 20 1 0.000010369 0.000010360 -0.000005687 21 1 -0.000003111 -0.000007749 0.000003054 22 6 -0.000007791 0.000019817 -0.000014474 23 1 0.000005960 0.000003429 0.000012168 24 1 0.000004061 -0.000001451 -0.000002800 25 6 -0.000014854 -0.000019296 -0.000022678 26 1 -0.000013386 0.000007500 0.000005062 27 1 0.000006178 0.000009137 0.000004492 28 6 0.000030296 0.000005740 0.000036949 29 1 -0.000005382 -0.000005838 -0.000005012 30 1 -0.000013817 0.000000904 -0.000006168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043443 RMS 0.000012015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027878 RMS 0.000005939 Search for a local minimum. Step number 9 out of a maximum of 180 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 3 4 5 6 7 8 9 DE= -1.44D-07 DEPred=-1.36D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.42D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00401 0.00520 0.00611 0.01159 Eigenvalues --- 0.01282 0.01427 0.01699 0.01943 0.02043 Eigenvalues --- 0.02615 0.03034 0.03146 0.03261 0.03951 Eigenvalues --- 0.04243 0.04344 0.04769 0.04947 0.05158 Eigenvalues --- 0.05304 0.05457 0.05769 0.05833 0.06082 Eigenvalues --- 0.06544 0.06866 0.07010 0.07251 0.07315 Eigenvalues --- 0.07698 0.07809 0.07887 0.07928 0.08776 Eigenvalues --- 0.08927 0.09328 0.09419 0.09632 0.10869 Eigenvalues --- 0.11721 0.12082 0.12351 0.12712 0.15791 Eigenvalues --- 0.16081 0.18618 0.19163 0.19274 0.22622 Eigenvalues --- 0.22772 0.23936 0.24404 0.25223 0.25776 Eigenvalues --- 0.27877 0.28079 0.28280 0.29849 0.31622 Eigenvalues --- 0.31938 0.32108 0.32506 0.32567 0.32781 Eigenvalues --- 0.32796 0.32889 0.32925 0.33116 0.33157 Eigenvalues --- 0.33183 0.33305 0.33387 0.33418 0.33614 Eigenvalues --- 0.33876 0.34088 0.34345 0.35555 0.35994 Eigenvalues --- 0.36358 0.39534 0.48887 0.54377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.61555620D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94885 0.12425 -0.05367 -0.04876 0.02933 Iteration 1 RMS(Cart)= 0.00037639 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54681 -0.00003 0.00001 -0.00001 0.00000 2.54681 R2 2.04446 0.00001 0.00000 0.00003 0.00002 2.04448 R3 2.86385 0.00001 -0.00002 0.00012 0.00010 2.86395 R4 2.51544 0.00001 0.00001 0.00003 0.00004 2.51547 R5 2.02881 0.00000 0.00002 -0.00001 0.00001 2.02882 R6 2.85470 0.00000 0.00000 -0.00001 -0.00002 2.85468 R7 2.77944 0.00001 -0.00004 0.00000 -0.00005 2.77939 R8 2.88328 0.00000 0.00002 0.00001 0.00003 2.88331 R9 2.87084 0.00001 0.00002 0.00000 0.00002 2.87086 R10 2.05648 0.00000 0.00002 -0.00001 0.00001 2.05650 R11 2.05303 0.00000 -0.00001 0.00001 0.00001 2.05304 R12 2.90599 0.00000 -0.00002 0.00002 0.00000 2.90599 R13 2.04888 0.00000 0.00002 -0.00002 0.00000 2.04888 R14 2.05133 0.00001 -0.00001 0.00002 0.00001 2.05134 R15 2.90349 0.00001 0.00000 0.00002 0.00002 2.90351 R16 2.04939 0.00000 0.00002 -0.00001 0.00001 2.04939 R17 2.05127 0.00001 0.00000 0.00001 0.00001 2.05129 R18 2.91127 0.00000 0.00001 0.00001 0.00002 2.91129 R19 2.04722 0.00001 0.00000 0.00001 0.00001 2.04723 R20 2.05343 0.00001 0.00001 -0.00001 0.00001 2.05344 R21 2.04654 0.00001 0.00000 0.00003 0.00003 2.04657 R22 2.03879 0.00000 0.00000 -0.00001 -0.00001 2.03878 R23 3.05557 -0.00002 -0.00005 -0.00012 -0.00017 3.05539 R24 2.04944 0.00001 0.00000 0.00003 0.00003 2.04946 R25 2.04809 0.00000 0.00001 0.00000 0.00001 2.04810 R26 2.98376 0.00000 0.00003 0.00000 0.00003 2.98378 R27 2.04598 0.00002 0.00001 0.00001 0.00002 2.04601 R28 2.04973 0.00000 0.00000 0.00001 0.00001 2.04974 R29 3.04817 -0.00001 -0.00001 -0.00010 -0.00010 3.04807 R30 2.04330 0.00000 0.00003 -0.00002 0.00001 2.04331 R31 2.03611 0.00001 0.00000 0.00002 0.00003 2.03614 A1 1.99717 0.00001 -0.00001 0.00002 0.00001 1.99718 A2 2.00255 -0.00002 -0.00006 -0.00017 -0.00023 2.00232 A3 1.91862 0.00000 -0.00001 0.00000 -0.00001 1.91861 A4 2.06580 0.00000 -0.00002 0.00000 -0.00002 2.06579 A5 2.18035 0.00000 0.00000 -0.00001 0.00000 2.18035 A6 2.03696 0.00000 0.00001 0.00001 0.00002 2.03698 A7 2.06639 0.00000 -0.00002 -0.00001 -0.00002 2.06636 A8 2.11629 0.00000 -0.00001 0.00001 0.00000 2.11628 A9 2.09957 0.00000 0.00003 0.00001 0.00004 2.09962 A10 2.12199 -0.00001 -0.00004 -0.00001 -0.00005 2.12194 A11 1.88599 0.00001 0.00001 0.00007 0.00008 1.88607 A12 2.13391 0.00001 0.00002 0.00003 0.00004 2.13395 A13 1.90793 0.00000 0.00001 0.00001 0.00002 1.90794 A14 1.90352 0.00000 -0.00001 0.00000 0.00000 1.90352 A15 1.95189 0.00000 0.00001 -0.00004 -0.00003 1.95186 A16 1.86203 0.00000 0.00001 -0.00001 0.00001 1.86204 A17 1.91156 0.00000 -0.00002 0.00002 0.00000 1.91156 A18 1.92466 0.00000 0.00000 0.00001 0.00002 1.92468 A19 1.92295 0.00000 -0.00002 0.00005 0.00003 1.92298 A20 1.91326 0.00000 0.00001 -0.00001 0.00000 1.91326 A21 1.90217 0.00000 -0.00001 -0.00004 -0.00005 1.90212 A22 1.88353 0.00000 0.00002 -0.00001 0.00002 1.88355 A23 1.93310 0.00000 0.00000 0.00000 0.00000 1.93310 A24 1.90871 0.00000 0.00000 0.00000 0.00000 1.90872 A25 1.93382 0.00000 -0.00002 0.00003 0.00001 1.93383 A26 1.90319 0.00000 -0.00002 0.00000 -0.00002 1.90317 A27 1.92409 0.00000 0.00003 -0.00002 0.00001 1.92410 A28 1.88126 0.00000 0.00001 -0.00001 0.00000 1.88126 A29 1.91218 0.00000 -0.00002 0.00002 0.00000 1.91218 A30 1.90864 0.00000 0.00002 -0.00002 0.00000 1.90863 A31 1.96307 0.00000 0.00002 -0.00001 0.00001 1.96308 A32 1.90715 0.00000 0.00001 -0.00004 -0.00003 1.90712 A33 1.91173 0.00000 -0.00001 0.00002 0.00001 1.91174 A34 1.90040 0.00000 -0.00001 -0.00002 -0.00004 1.90036 A35 1.91013 0.00000 -0.00001 0.00004 0.00003 1.91016 A36 1.86896 0.00000 0.00001 0.00001 0.00002 1.86898 A37 1.94722 0.00000 0.00000 0.00011 0.00011 1.94733 A38 2.00045 0.00000 -0.00002 -0.00010 -0.00012 2.00033 A39 1.79022 0.00000 0.00003 -0.00009 -0.00007 1.79016 A40 1.89380 0.00000 -0.00001 0.00003 0.00002 1.89382 A41 1.88282 0.00001 -0.00001 0.00007 0.00006 1.88289 A42 1.94507 -0.00001 0.00001 -0.00001 0.00000 1.94507 A43 1.91412 0.00001 -0.00001 0.00011 0.00010 1.91422 A44 1.87360 0.00000 0.00000 0.00001 0.00001 1.87361 A45 2.02366 -0.00002 0.00002 -0.00011 -0.00009 2.02357 A46 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A47 1.87934 0.00000 0.00002 0.00003 0.00005 1.87939 A48 1.89264 0.00001 -0.00004 -0.00003 -0.00008 1.89257 A49 1.88464 -0.00001 0.00004 -0.00005 -0.00002 1.88462 A50 1.88423 -0.00001 -0.00002 -0.00005 -0.00006 1.88417 A51 2.02779 0.00001 -0.00004 -0.00002 -0.00006 2.02772 A52 1.87959 0.00000 0.00001 0.00000 0.00001 1.87960 A53 1.85906 0.00000 0.00006 0.00002 0.00008 1.85914 A54 1.92320 0.00000 -0.00004 0.00010 0.00006 1.92326 A55 1.74862 0.00000 0.00009 -0.00004 0.00005 1.74868 A56 1.95074 0.00000 0.00002 -0.00003 -0.00001 1.95073 A57 2.01724 -0.00001 -0.00006 -0.00008 -0.00013 2.01710 A58 1.93702 0.00001 -0.00001 0.00010 0.00009 1.93711 A59 1.89714 0.00000 -0.00003 0.00007 0.00005 1.89719 A60 1.90726 0.00000 -0.00001 -0.00002 -0.00003 1.90723 D1 3.06585 0.00000 0.00004 0.00005 0.00008 3.06593 D2 -0.61217 0.00001 0.00003 0.00019 0.00023 -0.61194 D3 -0.97591 0.00000 -0.00005 -0.00008 -0.00013 -0.97604 D4 1.62926 0.00000 -0.00005 0.00006 0.00001 1.62927 D5 -0.84314 0.00000 0.00000 0.00021 0.00021 -0.84294 D6 -2.89593 0.00000 -0.00005 0.00013 0.00008 -2.89585 D7 1.19122 0.00000 0.00000 0.00024 0.00024 1.19146 D8 1.43710 0.00000 -0.00008 0.00010 0.00002 1.43712 D9 -0.61569 -0.00001 -0.00013 0.00002 -0.00011 -0.61580 D10 -2.81172 0.00000 -0.00008 0.00013 0.00005 -2.81167 D11 -0.06952 0.00000 -0.00005 -0.00011 -0.00016 -0.06968 D12 3.02569 0.00000 0.00003 0.00015 0.00018 3.02587 D13 3.08522 0.00000 0.00003 -0.00030 -0.00027 3.08496 D14 -0.10275 0.00000 0.00011 -0.00004 0.00007 -0.10268 D15 1.90304 0.00000 -0.00016 -0.00011 -0.00027 1.90278 D16 -2.35035 0.00000 -0.00014 -0.00011 -0.00025 -2.35060 D17 -0.21690 0.00000 -0.00014 -0.00012 -0.00025 -0.21715 D18 -1.22559 0.00000 -0.00008 -0.00030 -0.00038 -1.22597 D19 0.80420 0.00000 -0.00006 -0.00030 -0.00036 0.80384 D20 2.93765 0.00000 -0.00006 -0.00030 -0.00036 2.93729 D21 -0.74136 0.00001 -0.00008 0.00029 0.00021 -0.74115 D22 3.01236 0.00000 -0.00008 0.00012 0.00004 3.01240 D23 2.44615 0.00000 -0.00016 0.00004 -0.00012 2.44603 D24 -0.08331 -0.00001 -0.00015 -0.00014 -0.00029 -0.08360 D25 -0.19659 0.00000 0.00000 0.00013 0.00013 -0.19646 D26 -2.30923 0.00000 0.00000 0.00019 0.00019 -2.30904 D27 1.93162 0.00000 -0.00001 0.00019 0.00018 1.93180 D28 2.89775 0.00000 0.00008 0.00039 0.00047 2.89822 D29 0.78511 0.00001 0.00008 0.00045 0.00053 0.78564 D30 -1.25722 0.00001 0.00007 0.00045 0.00052 -1.25671 D31 1.11754 0.00000 -0.00001 0.00002 0.00001 1.11754 D32 -3.00462 0.00000 -0.00004 0.00007 0.00003 -3.00459 D33 -0.89373 -0.00002 -0.00002 -0.00006 -0.00008 -0.89380 D34 -2.56492 0.00000 -0.00004 0.00015 0.00012 -2.56480 D35 -0.40389 0.00000 -0.00006 0.00020 0.00014 -0.40375 D36 1.70700 -0.00002 -0.00004 0.00007 0.00003 1.70704 D37 2.93055 0.00000 0.00003 0.00019 0.00022 2.93077 D38 -1.28234 0.00000 0.00006 0.00021 0.00026 -1.28207 D39 0.80615 0.00000 0.00005 0.00018 0.00023 0.80638 D40 0.81271 0.00000 0.00003 0.00019 0.00022 0.81293 D41 2.88301 0.00000 0.00006 0.00020 0.00026 2.88327 D42 -1.31169 0.00000 0.00005 0.00018 0.00023 -1.31146 D43 -1.23133 0.00000 0.00003 0.00017 0.00021 -1.23112 D44 0.83897 0.00000 0.00006 0.00019 0.00025 0.83922 D45 2.92746 0.00000 0.00005 0.00016 0.00022 2.92768 D46 3.05114 0.00000 0.00006 -0.00014 -0.00007 3.05106 D47 0.98327 0.00000 0.00007 -0.00014 -0.00007 0.98320 D48 -1.11231 0.00000 0.00004 -0.00011 -0.00006 -1.11237 D49 0.93291 0.00000 0.00009 -0.00018 -0.00008 0.93283 D50 -1.13496 0.00000 0.00010 -0.00018 -0.00008 -1.13504 D51 3.05265 0.00000 0.00007 -0.00015 -0.00007 3.05258 D52 -1.14074 0.00000 0.00007 -0.00017 -0.00011 -1.14085 D53 3.07458 0.00000 0.00007 -0.00018 -0.00011 3.07447 D54 0.97900 0.00000 0.00005 -0.00014 -0.00010 0.97890 D55 0.79753 0.00000 -0.00006 -0.00006 -0.00012 0.79741 D56 2.91402 0.00000 -0.00005 -0.00013 -0.00018 2.91385 D57 -1.33159 0.00000 -0.00005 -0.00011 -0.00016 -1.33175 D58 2.93009 0.00000 -0.00008 -0.00002 -0.00010 2.92998 D59 -1.23660 0.00000 -0.00006 -0.00009 -0.00016 -1.23676 D60 0.80097 0.00000 -0.00007 -0.00007 -0.00014 0.80083 D61 -1.29476 0.00000 -0.00007 -0.00004 -0.00010 -1.29486 D62 0.82174 0.00000 -0.00005 -0.00011 -0.00016 0.82158 D63 2.85931 0.00000 -0.00005 -0.00009 -0.00014 2.85917 D64 -2.30207 0.00001 -0.00003 -0.00032 -0.00035 -2.30242 D65 1.94869 0.00000 -0.00003 -0.00038 -0.00041 1.94828 D66 -0.16961 0.00000 0.00001 -0.00027 -0.00026 -0.16988 D67 1.92366 0.00000 -0.00004 -0.00043 -0.00047 1.92319 D68 -0.10876 -0.00001 -0.00004 -0.00049 -0.00053 -0.10929 D69 -2.22707 -0.00001 0.00000 -0.00038 -0.00038 -2.22745 D70 -0.15353 0.00000 -0.00003 -0.00050 -0.00053 -0.15406 D71 -2.18596 0.00000 -0.00003 -0.00056 -0.00059 -2.18655 D72 1.97892 -0.00001 0.00001 -0.00045 -0.00044 1.97848 D73 -1.29800 0.00000 -0.00014 0.00053 0.00039 -1.29762 D74 2.95758 0.00001 -0.00016 0.00058 0.00042 2.95800 D75 0.78793 0.00000 -0.00007 0.00050 0.00043 0.78836 D76 0.85276 0.00000 -0.00012 0.00063 0.00050 0.85326 D77 -1.17484 0.00001 -0.00015 0.00068 0.00053 -1.17431 D78 2.93870 0.00000 -0.00005 0.00060 0.00054 2.93924 D79 2.87708 0.00000 -0.00013 0.00062 0.00049 2.87757 D80 0.84948 0.00000 -0.00015 0.00067 0.00052 0.85000 D81 -1.32017 0.00000 -0.00006 0.00059 0.00053 -1.31964 D82 -0.29872 0.00000 0.00008 -0.00034 -0.00027 -0.29898 D83 1.76421 0.00000 0.00014 -0.00035 -0.00022 1.76400 D84 -2.42099 0.00001 0.00011 -0.00027 -0.00016 -2.42115 D85 1.80102 0.00000 0.00014 -0.00041 -0.00027 1.80075 D86 -2.41923 0.00000 0.00020 -0.00042 -0.00022 -2.41945 D87 -0.32125 0.00000 0.00017 -0.00033 -0.00017 -0.32142 D88 -2.44818 0.00000 0.00016 -0.00034 -0.00019 -2.44837 D89 -0.38525 0.00000 0.00022 -0.00036 -0.00014 -0.38539 D90 1.71273 0.00001 0.00019 -0.00027 -0.00008 1.71265 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001675 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-3.633753D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3477 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,28) 1.5155 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3311 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0736 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5106 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5258 -DE/DX = 0.0 ! ! R9 R(4,19) 1.5192 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0882 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0864 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5378 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0842 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0855 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5365 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0845 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0855 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5406 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0833 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0866 -DE/DX = 0.0 ! ! R21 R(19,20) 1.083 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0789 -DE/DX = 0.0 ! ! R23 R(19,22) 1.6169 -DE/DX = 0.0 ! ! R24 R(22,23) 1.0845 -DE/DX = 0.0 ! ! R25 R(22,24) 1.0838 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5789 -DE/DX = 0.0 ! ! R27 R(25,26) 1.0827 -DE/DX = 0.0 ! ! R28 R(25,27) 1.0847 -DE/DX = 0.0 ! ! R29 R(25,28) 1.613 -DE/DX = 0.0 ! ! R30 R(28,29) 1.0813 -DE/DX = 0.0 ! ! R31 R(28,30) 1.0775 -DE/DX = 0.0 ! ! A1 A(4,1,5) 114.4294 -DE/DX = 0.0 ! ! A2 A(4,1,28) 114.7375 -DE/DX = 0.0 ! ! A3 A(5,1,28) 109.9289 -DE/DX = 0.0 ! ! A4 A(3,2,6) 118.3617 -DE/DX = 0.0 ! ! A5 A(3,2,7) 124.925 -DE/DX = 0.0 ! ! A6 A(6,2,7) 116.7092 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.3953 -DE/DX = 0.0 ! ! A8 A(2,3,16) 121.2543 -DE/DX = 0.0 ! ! A9 A(4,3,16) 120.2967 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.581 -DE/DX = 0.0 ! ! A11 A(1,4,19) 108.0594 -DE/DX = 0.0 ! ! A12 A(3,4,19) 122.264 -DE/DX = 0.0 ! ! A13 A(2,7,8) 109.3161 -DE/DX = 0.0 ! ! A14 A(2,7,9) 109.0637 -DE/DX = 0.0 ! ! A15 A(2,7,10) 111.8352 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.6867 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.5244 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.2751 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.1769 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.622 -DE/DX = 0.0 ! ! A21 A(7,10,13) 108.9864 -DE/DX = 0.0 ! ! A22 A(11,10,12) 107.9181 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.7583 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.3612 -DE/DX = 0.0 ! ! A25 A(10,13,14) 110.7998 -DE/DX = 0.0 ! ! A26 A(10,13,15) 109.0448 -DE/DX = 0.0 ! ! A27 A(10,13,16) 110.242 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7884 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.56 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.3569 -DE/DX = 0.0 ! ! A31 A(3,16,13) 112.4755 -DE/DX = 0.0 ! ! A32 A(3,16,17) 109.2714 -DE/DX = 0.0 ! ! A33 A(3,16,18) 109.5338 -DE/DX = 0.0 ! ! A34 A(13,16,17) 108.8848 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.4424 -DE/DX = 0.0 ! ! A36 A(17,16,18) 107.0838 -DE/DX = 0.0 ! ! A37 A(4,19,20) 111.5676 -DE/DX = 0.0 ! ! A38 A(4,19,21) 114.6173 -DE/DX = 0.0 ! ! A39 A(4,19,22) 102.5722 -DE/DX = 0.0 ! ! A40 A(20,19,21) 108.507 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.8778 -DE/DX = 0.0 ! ! A42 A(21,19,22) 111.4444 -DE/DX = 0.0 ! ! A43 A(19,22,23) 109.6711 -DE/DX = 0.0 ! ! A44 A(19,22,24) 107.3491 -DE/DX = 0.0 ! ! A45 A(19,22,25) 115.9472 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.4549 -DE/DX = 0.0 ! ! A47 A(23,22,25) 107.6782 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.4405 -DE/DX = 0.0 ! ! A49 A(22,25,26) 107.9817 -DE/DX = 0.0 ! ! A50 A(22,25,27) 107.9585 -DE/DX = 0.0 ! ! A51 A(22,25,28) 116.1836 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.6928 -DE/DX = 0.0 ! ! A53 A(26,25,28) 106.5163 -DE/DX = 0.0 ! ! A54 A(27,25,28) 110.1913 -DE/DX = 0.0 ! ! A55 A(1,28,25) 100.1887 -DE/DX = 0.0 ! ! A56 A(1,28,29) 111.7694 -DE/DX = 0.0 ! ! A57 A(1,28,30) 115.5792 -DE/DX = 0.0 ! ! A58 A(25,28,29) 110.9832 -DE/DX = 0.0 ! ! A59 A(25,28,30) 108.6982 -DE/DX = 0.0 ! ! A60 A(29,28,30) 109.2778 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 175.6602 -DE/DX = 0.0 ! ! D2 D(5,1,4,19) -35.0747 -DE/DX = 0.0 ! ! D3 D(28,1,4,3) -55.9153 -DE/DX = 0.0 ! ! D4 D(28,1,4,19) 93.3498 -DE/DX = 0.0 ! ! D5 D(4,1,28,25) -48.3086 -DE/DX = 0.0 ! ! D6 D(4,1,28,29) -165.9247 -DE/DX = 0.0 ! ! D7 D(4,1,28,30) 68.2519 -DE/DX = 0.0 ! ! D8 D(5,1,28,25) 82.3396 -DE/DX = 0.0 ! ! D9 D(5,1,28,29) -35.2765 -DE/DX = 0.0 ! ! D10 D(5,1,28,30) -161.1 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -3.9833 -DE/DX = 0.0 ! ! D12 D(6,2,3,16) 173.3593 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 176.7703 -DE/DX = 0.0 ! ! D14 D(7,2,3,16) -5.8871 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 109.0363 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) -134.6652 -DE/DX = 0.0 ! ! D17 D(3,2,7,10) -12.4273 -DE/DX = 0.0 ! ! D18 D(6,2,7,8) -70.2214 -DE/DX = 0.0 ! ! D19 D(6,2,7,9) 46.0771 -DE/DX = 0.0 ! ! D20 D(6,2,7,10) 168.315 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -42.4769 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) 172.5954 -DE/DX = 0.0 ! ! D23 D(16,3,4,1) 140.1542 -DE/DX = 0.0 ! ! D24 D(16,3,4,19) -4.7735 -DE/DX = 0.0 ! ! D25 D(2,3,16,13) -11.2638 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -132.3089 -DE/DX = 0.0 ! ! D27 D(2,3,16,18) 110.6739 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) 166.0287 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 44.9836 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) -72.0336 -DE/DX = 0.0 ! ! D31 D(1,4,19,20) 64.0302 -DE/DX = 0.0 ! ! D32 D(1,4,19,21) -172.1518 -DE/DX = 0.0 ! ! D33 D(1,4,19,22) -51.2068 -DE/DX = 0.0 ! ! D34 D(3,4,19,20) -146.9589 -DE/DX = 0.0 ! ! D35 D(3,4,19,21) -23.1409 -DE/DX = 0.0 ! ! D36 D(3,4,19,22) 97.8041 -DE/DX = 0.0 ! ! D37 D(2,7,10,11) 167.9082 -DE/DX = 0.0 ! ! D38 D(2,7,10,12) -73.4724 -DE/DX = 0.0 ! ! D39 D(2,7,10,13) 46.1891 -DE/DX = 0.0 ! ! D40 D(8,7,10,11) 46.5649 -DE/DX = 0.0 ! ! D41 D(8,7,10,12) 165.1843 -DE/DX = 0.0 ! ! D42 D(8,7,10,13) -75.1543 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -70.5498 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) 48.0696 -DE/DX = 0.0 ! ! D45 D(9,7,10,13) 167.731 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) 174.8173 -DE/DX = 0.0 ! ! D47 D(7,10,13,15) 56.3372 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) -63.7305 -DE/DX = 0.0 ! ! D49 D(11,10,13,14) 53.4517 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) -65.0284 -DE/DX = 0.0 ! ! D51 D(11,10,13,16) 174.9039 -DE/DX = 0.0 ! ! D52 D(12,10,13,14) -65.3596 -DE/DX = 0.0 ! ! D53 D(12,10,13,15) 176.1602 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) 56.0925 -DE/DX = 0.0 ! ! D55 D(10,13,16,3) 45.695 -DE/DX = 0.0 ! ! D56 D(10,13,16,17) 166.9613 -DE/DX = 0.0 ! ! D57 D(10,13,16,18) -76.2945 -DE/DX = 0.0 ! ! D58 D(14,13,16,3) 167.8816 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -70.8522 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 45.892 -DE/DX = 0.0 ! ! D61 D(15,13,16,3) -74.1843 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) 47.082 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) 163.8262 -DE/DX = 0.0 ! ! D64 D(4,19,22,23) -131.8988 -DE/DX = 0.0 ! ! D65 D(4,19,22,24) 111.6518 -DE/DX = 0.0 ! ! D66 D(4,19,22,25) -9.7181 -DE/DX = 0.0 ! ! D67 D(20,19,22,23) 110.2177 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) -6.2318 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) -127.6016 -DE/DX = 0.0 ! ! D70 D(21,19,22,23) -8.7969 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) -125.2463 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) 113.3838 -DE/DX = 0.0 ! ! D73 D(19,22,25,26) -74.3701 -DE/DX = 0.0 ! ! D74 D(19,22,25,27) 169.4568 -DE/DX = 0.0 ! ! D75 D(19,22,25,28) 45.1452 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) 48.8596 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) -67.3134 -DE/DX = 0.0 ! ! D78 D(23,22,25,28) 168.3749 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) 164.8447 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) 48.6717 -DE/DX = 0.0 ! ! D81 D(24,22,25,28) -75.64 -DE/DX = 0.0 ! ! D82 D(22,25,28,1) -17.1152 -DE/DX = 0.0 ! ! D83 D(22,25,28,29) 101.0819 -DE/DX = 0.0 ! ! D84 D(22,25,28,30) -138.7125 -DE/DX = 0.0 ! ! D85 D(26,25,28,1) 103.1911 -DE/DX = 0.0 ! ! D86 D(26,25,28,29) -138.6118 -DE/DX = 0.0 ! ! D87 D(26,25,28,30) -18.4063 -DE/DX = 0.0 ! ! D88 D(27,25,28,1) -140.2705 -DE/DX = 0.0 ! ! D89 D(27,25,28,29) -22.0734 -DE/DX = 0.0 ! ! D90 D(27,25,28,30) 98.1322 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649010 -0.965355 -1.008821 2 6 0 -1.277414 -0.872839 -0.842310 3 6 0 -0.487381 0.134681 -0.478154 4 6 0 0.897064 0.152559 -0.974434 5 1 0 2.622494 -0.836005 -1.462766 6 1 0 -0.893357 -1.597314 -1.535315 7 6 0 -2.696613 -1.074853 -0.365761 8 1 0 -3.383575 -0.874928 -1.185754 9 1 0 -2.833714 -2.116966 -0.090980 10 6 0 -3.036142 -0.161052 0.823552 11 1 0 -4.104602 -0.168249 1.007596 12 1 0 -2.540808 -0.526987 1.717463 13 6 0 -2.546089 1.262344 0.516139 14 1 0 -2.850714 1.951393 1.296221 15 1 0 -2.992369 1.597236 -0.414970 16 6 0 -1.011437 1.280457 0.382383 17 1 0 -0.708749 2.223962 -0.055578 18 1 0 -0.561638 1.228137 1.370161 19 6 0 1.822986 1.336292 -0.752258 20 1 0 2.508691 1.466277 -1.580366 21 1 0 1.319308 2.273645 -0.574329 22 6 0 2.683013 0.873408 0.536375 23 1 0 2.705941 1.674604 1.266944 24 1 0 3.700975 0.708094 0.203131 25 6 0 2.179834 -0.430724 1.270602 26 1 0 1.287008 -0.177074 1.828040 27 1 0 2.940851 -0.727466 1.984260 28 6 0 1.790059 -1.675962 0.322285 29 1 0 2.583078 -2.410723 0.302562 30 1 0 0.891573 -2.132437 0.703446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.932616 0.000000 3 C 2.460864 1.331112 0.000000 4 C 1.347715 2.407748 1.470816 0.000000 5 H 1.081882 3.949127 3.403383 2.047642 0.000000 6 H 2.672114 1.073601 2.069351 2.565589 3.598063 7 C 4.394309 1.510640 2.521173 3.845976 5.436300 8 H 5.036506 2.133981 3.147690 4.407296 6.012580 9 H 4.718416 2.129417 3.274920 4.455327 5.769996 10 C 5.094619 2.524849 2.877166 4.336037 6.140275 11 H 6.148606 3.451317 3.922181 5.389621 7.197389 12 H 5.017904 2.875451 3.078166 4.418942 6.071988 13 C 4.988687 2.830888 2.549220 3.912637 5.918901 14 H 5.836793 3.876194 3.469033 4.736825 6.733320 15 H 5.334972 3.037263 2.901383 4.186619 6.208480 16 C 3.749280 2.491445 1.525766 2.599131 4.592324 17 H 4.079147 3.245382 2.143051 2.777344 4.737167 18 H 3.918919 3.133922 2.148821 2.963411 4.735489 19 C 2.322428 3.807998 2.618548 1.519183 2.421345 20 H 2.641694 4.511183 3.458968 2.165721 2.308091 21 H 3.284601 4.088415 2.801524 2.199404 3.486766 22 C 2.614927 4.542590 3.409748 2.447812 2.631031 23 H 3.642196 5.177406 3.951460 3.257673 3.709642 24 H 2.912013 5.326974 4.281971 3.091472 2.514473 25 C 2.400703 4.075834 3.239115 2.650642 2.798482 26 H 2.966515 3.767109 2.926462 2.848609 3.612080 27 H 3.268636 5.079802 4.308080 3.702078 3.463398 28 C 1.515487 3.377969 3.017592 2.412966 2.141234 29 H 2.163631 4.310361 4.064028 3.323218 2.365940 30 H 2.206275 2.946260 2.904741 2.834875 3.060931 6 7 8 9 10 6 H 0.000000 7 C 2.211912 0.000000 8 H 2.616338 1.088245 0.000000 9 H 2.474091 1.086417 1.744573 0.000000 10 C 3.495516 1.537784 2.160472 2.168628 0.000000 11 H 4.338285 2.165750 2.414551 2.572844 1.084218 12 H 3.800034 2.159689 3.043023 2.425757 1.085514 13 C 3.888139 2.502577 2.857578 3.445440 1.536461 14 H 4.943902 3.456024 3.798978 4.298391 2.172608 15 H 3.983237 2.688857 2.618920 3.731680 2.151146 16 C 3.460213 2.991157 3.568161 3.884231 2.524284 17 H 4.101932 3.863935 4.246776 4.833258 3.446436 18 H 4.066325 3.588218 4.349588 4.299649 2.889948 19 C 4.074032 5.137098 5.673244 5.834992 5.323189 20 H 4.578378 5.918428 6.352618 6.602968 6.258769 21 H 4.561107 5.232930 5.692491 6.062894 5.181869 22 C 4.815266 5.792231 6.544150 6.306361 5.819047 23 H 5.613648 6.277964 7.042588 6.848922 6.044647 24 H 5.426323 6.665708 7.390928 7.125281 6.821224 25 C 4.321875 5.183851 6.097747 5.461957 5.242040 26 H 4.252438 4.635515 5.602169 4.942283 4.438342 27 H 5.276854 6.117538 7.075952 6.291497 6.114942 28 C 3.264595 4.578751 5.448149 4.663105 5.083152 29 H 4.015598 5.486924 6.338352 5.439007 6.075203 30 H 2.912796 3.890599 4.840176 3.809083 4.396332 11 12 13 14 15 11 H 0.000000 12 H 1.754439 0.000000 13 C 2.171886 2.155206 0.000000 14 H 2.479601 2.532953 1.084488 0.000000 15 H 2.525409 3.043600 1.085487 1.753189 0.000000 16 C 3.472363 2.718136 1.540576 2.160600 2.158753 17 H 4.287753 3.750711 2.151137 2.547483 2.395177 18 H 3.825433 2.667994 2.160688 2.401756 3.038319 19 C 6.363727 5.349208 4.550068 5.139853 4.834201 20 H 7.287308 6.351866 5.476104 6.101910 5.624674 21 H 6.155008 5.291157 4.141635 4.581690 4.367320 22 C 6.883227 5.535736 5.243585 5.688721 5.799909 23 H 7.060231 5.707744 5.321418 5.563621 5.941849 24 H 7.895706 6.540526 6.279409 6.757608 6.780375 25 C 6.295411 4.742722 5.076420 5.566107 5.805641 26 H 5.453683 3.845366 4.299493 4.683369 5.147071 27 H 7.134774 5.491808 6.018408 6.418092 6.809086 28 C 6.122897 4.692874 5.241507 5.970178 5.842002 29 H 7.088782 5.639558 6.312321 7.038573 6.903927 30 H 5.377017 3.922619 4.834992 5.570796 5.499666 16 17 18 19 20 16 C 0.000000 17 H 1.083343 0.000000 18 H 1.086629 1.745291 0.000000 19 C 3.053602 2.771823 3.194181 0.000000 20 H 4.034627 3.640190 4.264884 1.082982 0.000000 21 H 2.708153 2.093940 2.900360 1.078880 1.754589 22 C 3.719995 3.698439 3.368797 1.616936 2.205102 23 H 3.841446 3.702833 3.299555 2.229628 2.861727 24 H 4.750428 4.670166 4.449975 2.198691 2.275356 25 C 3.728443 4.141258 3.205839 2.709548 3.440171 26 H 3.081748 3.646373 2.366805 3.038994 3.976222 27 H 4.713634 5.117758 4.058193 3.605170 4.207829 28 C 4.073377 4.647174 3.881020 3.198343 3.743016 29 H 5.152836 5.696024 4.926491 3.966170 4.310693 30 H 3.920762 4.702697 3.721531 3.875395 4.558684 21 22 23 24 25 21 H 0.000000 22 C 2.248115 0.000000 23 H 2.381574 1.084514 0.000000 24 H 2.954274 1.083803 1.748123 0.000000 25 C 3.384950 1.578936 2.170071 2.179512 0.000000 26 H 3.431974 2.172726 2.399356 3.041561 1.082688 27 H 4.264088 2.173856 2.517869 2.410610 1.084671 28 C 4.077366 2.709702 3.599654 3.057698 1.613024 29 H 4.930452 3.293960 4.199408 3.314604 2.240559 30 H 4.607518 3.503180 4.254765 4.026372 2.208418 26 27 28 29 30 26 H 0.000000 27 H 1.750010 0.000000 28 C 2.183351 2.232964 0.000000 29 H 2.999345 2.406131 1.081269 0.000000 30 H 2.290093 2.795348 1.077464 1.760494 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687120 1.123549 -0.790387 2 6 0 1.243045 1.046391 -0.698625 3 6 0 0.472660 -0.023860 -0.517157 4 6 0 -0.921648 0.031017 -0.982122 5 1 0 -2.668396 1.067315 -1.242499 6 1 0 0.836036 1.882764 -1.234763 7 6 0 2.669536 1.176576 -0.218825 8 1 0 3.341322 1.145839 -1.074416 9 1 0 2.800261 2.149971 0.245625 10 6 0 3.044710 0.059831 0.769560 11 1 0 4.116659 0.048600 0.931818 12 1 0 2.564124 0.242552 1.725589 13 6 0 2.564888 -1.287208 0.207450 14 1 0 2.893912 -2.106480 0.837253 15 1 0 2.995287 -1.433178 -0.778314 16 6 0 1.028070 -1.303391 0.101132 17 1 0 0.727213 -2.151683 -0.501793 18 1 0 0.598639 -1.445632 1.089119 19 6 0 -1.828827 -1.187514 -0.970875 20 1 0 -2.530296 -1.169222 -1.795773 21 1 0 -1.310624 -2.133718 -0.982919 22 6 0 -2.666797 -0.989824 0.397776 23 1 0 -2.664970 -1.914903 0.963812 24 1 0 -3.693422 -0.780235 0.120753 25 6 0 -2.163456 0.159658 1.356097 26 1 0 -1.256171 -0.180963 1.838823 27 1 0 -2.912646 0.304408 2.126988 28 6 0 -1.808310 1.567534 0.653528 29 1 0 -2.610072 2.280460 0.787908 30 1 0 -0.907357 1.957557 1.097482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7430345 0.6368465 0.5754959 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17401 -11.17107 -11.16946 -11.16921 -11.16914 Alpha occ. eigenvalues -- -11.16666 -11.16361 -11.16183 -11.16059 -11.15924 Alpha occ. eigenvalues -- -11.15854 -11.14931 -1.14990 -1.11014 -1.02729 Alpha occ. eigenvalues -- -1.00721 -0.99211 -0.97544 -0.86346 -0.83469 Alpha occ. eigenvalues -- -0.83059 -0.79731 -0.73452 -0.68851 -0.64836 Alpha occ. eigenvalues -- -0.63081 -0.61316 -0.60936 -0.60030 -0.58799 Alpha occ. eigenvalues -- -0.56692 -0.55482 -0.53356 -0.52912 -0.51703 Alpha occ. eigenvalues -- -0.50011 -0.49123 -0.46591 -0.46179 -0.45916 Alpha occ. eigenvalues -- -0.45222 -0.43616 -0.42613 -0.36375 -0.26404 Alpha virt. eigenvalues -- 0.10575 0.22932 0.24671 0.26913 0.28056 Alpha virt. eigenvalues -- 0.29299 0.31564 0.32174 0.32713 0.33789 Alpha virt. eigenvalues -- 0.34181 0.34517 0.35059 0.35670 0.36254 Alpha virt. eigenvalues -- 0.36557 0.38100 0.38310 0.40332 0.41337 Alpha virt. eigenvalues -- 0.42227 0.42930 0.44487 0.45320 0.46364 Alpha virt. eigenvalues -- 0.47165 0.48036 0.50473 0.55529 0.57346 Alpha virt. eigenvalues -- 0.61340 0.64861 0.71855 0.87531 0.88588 Alpha virt. eigenvalues -- 0.90586 0.94871 0.97976 0.99245 1.00380 Alpha virt. eigenvalues -- 1.01547 1.01912 1.02464 1.04398 1.04683 Alpha virt. eigenvalues -- 1.05563 1.06015 1.06672 1.07769 1.09049 Alpha virt. eigenvalues -- 1.10345 1.11595 1.13392 1.14182 1.17151 Alpha virt. eigenvalues -- 1.19556 1.21748 1.22199 1.23698 1.27230 Alpha virt. eigenvalues -- 1.28865 1.30156 1.30762 1.31487 1.33897 Alpha virt. eigenvalues -- 1.34308 1.35401 1.35736 1.36625 1.38311 Alpha virt. eigenvalues -- 1.39271 1.41049 1.42115 1.42808 1.43298 Alpha virt. eigenvalues -- 1.44464 1.45480 1.46300 1.47944 1.49058 Alpha virt. eigenvalues -- 1.52527 1.55981 1.61417 1.65798 1.66691 Alpha virt. eigenvalues -- 1.73055 1.79236 1.84048 1.96648 2.03624 Alpha virt. eigenvalues -- 2.10724 2.15456 2.34015 2.38807 2.41935 Alpha virt. eigenvalues -- 2.60994 2.62367 2.66013 2.88309 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17401 -11.17107 -11.16946 -11.16921 -11.16914 1 1 C 1S -0.01071 0.01029 -0.00499 -0.00466 -0.01564 2 2S -0.00407 -0.00047 -0.00086 -0.00239 -0.00540 3 2PX 0.00018 -0.00080 -0.00016 -0.00060 0.00048 4 2PY 0.00097 0.00038 0.00035 0.00018 0.00069 5 2PZ 0.00009 0.00053 -0.00062 0.00010 -0.00028 6 3S 0.01128 0.02210 -0.00440 0.01962 0.02197 7 3PX 0.00187 0.00963 0.00109 0.00001 -0.00157 8 3PY -0.00486 -0.01159 -0.00607 0.00090 -0.00316 9 3PZ -0.00022 -0.00179 -0.00805 0.01074 0.00829 10 2 C 1S -0.00474 -0.01123 -0.00204 0.00193 0.00043 11 2S -0.00108 -0.00203 -0.00395 -0.00215 0.00025 12 2PX 0.00050 0.00047 0.00098 0.00041 0.00007 13 2PY 0.00024 0.00012 0.00153 0.00120 0.00000 14 2PZ 0.00009 0.00027 -0.00029 -0.00011 0.00003 15 3S 0.00100 0.00750 0.02575 0.01900 -0.00158 16 3PX -0.00362 -0.00211 -0.00975 -0.00408 -0.00012 17 3PY -0.00256 -0.00543 -0.01247 -0.01045 0.00016 18 3PZ -0.00071 -0.00007 0.00193 0.00138 -0.00042 19 3 C 1S -0.01207 -0.06561 0.80335 0.56905 -0.03158 20 2S -0.00109 -0.00872 0.08252 0.05728 -0.00319 21 2PX 0.00071 0.00091 -0.00037 0.00065 -0.00002 22 2PY 0.00030 0.00061 0.00043 0.00007 -0.00013 23 2PZ -0.00006 0.00003 0.00008 -0.00030 -0.00002 24 3S -0.00492 0.02448 -0.07834 -0.04975 0.00402 25 3PX -0.00179 -0.02189 0.00010 -0.00595 -0.00062 26 3PY 0.00261 -0.00670 -0.00476 -0.00376 0.00030 27 3PZ -0.00004 -0.00033 0.00220 0.00220 0.00066 28 4 C 1S -0.01782 0.97223 0.00298 0.11153 0.10300 29 2S -0.00335 0.10354 -0.00016 0.00971 0.00962 30 2PX -0.00005 -0.00100 -0.00070 -0.00070 0.00058 31 2PY 0.00018 -0.00016 0.00109 -0.00051 0.00011 32 2PZ -0.00010 0.00276 0.00019 0.00001 -0.00002 33 3S 0.01840 -0.10170 0.01126 -0.00029 -0.01415 34 3PX -0.00763 0.00184 0.01485 0.00778 0.00300 35 3PY -0.01816 0.00047 -0.00554 0.00067 -0.00045 36 3PZ 0.00045 -0.01650 0.00297 -0.00101 -0.00314 37 5 H 1S -0.00103 -0.00025 0.00025 -0.00116 -0.00170 38 2S 0.00013 0.00090 -0.00086 0.00211 -0.00065 39 6 H 1S -0.00036 -0.00013 -0.00097 -0.00021 -0.00004 40 2S 0.00085 0.00084 0.00078 0.00097 0.00021 41 7 C 1S -0.00188 -0.00420 -0.00647 -0.00469 -0.00064 42 2S -0.00050 -0.00086 -0.00065 -0.00037 -0.00017 43 2PX 0.00000 0.00018 0.00054 0.00047 -0.00004 44 2PY -0.00004 -0.00007 0.00007 0.00002 -0.00001 45 2PZ -0.00001 0.00000 0.00013 0.00010 0.00000 46 3S 0.00240 0.00162 -0.00055 -0.00197 0.00079 47 3PX -0.00153 -0.00099 -0.00109 -0.00016 -0.00028 48 3PY 0.00074 0.00094 0.00259 0.00251 -0.00005 49 3PZ -0.00065 -0.00003 -0.00152 -0.00051 -0.00005 50 8 H 1S -0.00006 0.00005 0.00009 0.00023 -0.00003 51 2S -0.00008 -0.00013 -0.00004 -0.00005 -0.00006 52 9 H 1S -0.00019 -0.00026 -0.00012 -0.00008 -0.00003 53 2S -0.00017 -0.00024 -0.00002 -0.00031 -0.00006 54 10 C 1S -0.00089 -0.00221 -0.00313 -0.00361 0.00000 55 2S -0.00021 -0.00040 -0.00069 -0.00073 0.00002 56 2PX 0.00000 0.00020 0.00002 0.00011 0.00000 57 2PY 0.00001 0.00013 -0.00001 0.00007 -0.00001 58 2PZ 0.00008 0.00010 0.00008 0.00008 0.00000 59 3S 0.00054 -0.00027 0.00304 0.00216 -0.00022 60 3PX 0.00029 -0.00042 0.00025 -0.00019 0.00004 61 3PY 0.00008 0.00013 0.00048 0.00052 0.00004 62 3PZ -0.00057 0.00015 -0.00144 -0.00114 0.00008 63 11 H 1S -0.00010 0.00001 -0.00024 -0.00013 0.00001 64 2S 0.00003 0.00044 -0.00026 -0.00001 0.00001 65 12 H 1S 0.00003 -0.00001 -0.00008 -0.00002 0.00003 66 2S 0.00024 -0.00024 0.00035 0.00004 -0.00006 67 13 C 1S -0.00251 -0.00551 -0.00447 -0.00527 0.00006 68 2S -0.00053 -0.00121 -0.00050 -0.00074 0.00001 69 2PX 0.00021 0.00020 0.00050 0.00041 0.00000 70 2PY 0.00003 -0.00032 -0.00019 -0.00032 0.00000 71 2PZ 0.00001 0.00019 0.00025 0.00015 -0.00002 72 3S 0.00091 0.00089 -0.00198 -0.00144 -0.00012 73 3PX -0.00108 -0.00052 -0.00019 -0.00015 0.00009 74 3PY -0.00020 0.00208 -0.00081 0.00037 0.00019 75 3PZ 0.00035 -0.00133 -0.00026 0.00002 0.00016 76 14 H 1S -0.00012 0.00022 -0.00001 0.00005 0.00001 77 2S 0.00008 0.00098 0.00077 0.00086 -0.00002 78 15 H 1S -0.00003 -0.00025 -0.00003 -0.00001 0.00001 79 2S 0.00031 -0.00045 0.00007 0.00018 0.00008 80 16 C 1S -0.00974 -0.01013 -0.01382 -0.01242 0.00202 81 2S -0.00195 -0.00108 -0.00282 -0.00229 0.00036 82 2PX 0.00046 0.00049 -0.00021 -0.00010 -0.00010 83 2PY 0.00022 -0.00026 -0.00024 -0.00007 0.00002 84 2PZ 0.00015 0.00024 0.00010 0.00029 0.00006 85 3S 0.00509 -0.00314 0.01326 0.00933 -0.00083 86 3PX -0.00244 0.00277 -0.00186 -0.00046 0.00068 87 3PY 0.00024 -0.00133 0.00805 0.00503 -0.00065 88 3PZ -0.00196 0.00049 -0.00390 -0.00377 -0.00025 89 17 H 1S -0.00016 0.00035 -0.00083 -0.00080 0.00010 90 2S -0.00319 -0.00073 0.00109 0.00066 -0.00040 91 18 H 1S -0.00026 0.00026 -0.00103 -0.00043 0.00015 92 2S -0.00018 0.00024 0.00196 0.00152 0.00014 93 19 C 1S 0.98766 0.01620 0.01762 -0.00178 0.01060 94 2S 0.10556 0.00010 0.00111 0.00025 -0.00146 95 2PX -0.00024 0.00025 -0.00028 -0.00008 -0.00079 96 2PY 0.00067 0.00095 -0.00017 0.00007 0.00030 97 2PZ 0.00047 -0.00014 0.00000 0.00011 0.00071 98 3S -0.09673 0.01867 0.00225 -0.00013 0.02134 99 3PX -0.00139 0.00978 -0.00314 0.00100 -0.00273 100 3PY -0.00938 0.00782 0.00227 0.00101 0.00315 101 3PZ -0.00616 0.00291 0.00146 -0.00183 0.01040 102 20 H 1S 0.00115 -0.00062 -0.00043 -0.00005 -0.00116 103 2S 0.01461 0.00253 -0.00006 0.00013 0.00126 104 21 H 1S 0.00057 -0.00139 0.00020 0.00023 -0.00150 105 2S 0.01440 -0.00066 0.00089 -0.00027 -0.00003 106 22 C 1S -0.01357 -0.08299 0.16716 -0.19339 0.94948 107 2S -0.00426 -0.00965 0.01773 -0.01992 0.10051 108 2PX 0.00046 -0.00081 0.00009 -0.00012 -0.00004 109 2PY 0.00005 -0.00044 0.00054 -0.00040 0.00026 110 2PZ -0.00109 0.00034 0.00008 -0.00034 -0.00041 111 3S 0.02479 0.00366 -0.01395 0.01378 -0.08819 112 3PX 0.00780 -0.00083 -0.00007 -0.00015 -0.00388 113 3PY -0.00107 -0.00002 -0.00076 -0.00132 -0.00626 114 3PZ -0.00953 -0.00168 0.00070 0.00101 0.00103 115 23 H 1S -0.00150 0.00034 0.00014 -0.00028 0.00064 116 2S -0.00076 -0.00089 0.00156 -0.00274 0.01336 117 24 H 1S -0.00140 0.00007 0.00018 0.00026 0.00117 118 2S 0.00036 -0.00170 0.00273 -0.00322 0.01482 119 25 C 1S -0.00064 -0.07579 0.00829 -0.03132 -0.06208 120 2S 0.00048 -0.01043 0.00213 -0.00522 -0.01021 121 2PX 0.00020 -0.00157 -0.00053 0.00008 -0.00034 122 2PY 0.00061 0.00023 -0.00069 0.00066 -0.00017 123 2PZ 0.00017 0.00179 0.00050 0.00008 -0.00014 124 3S -0.00268 0.00784 -0.01120 0.01637 0.03388 125 3PX -0.00116 0.00753 -0.00178 0.00248 -0.00138 126 3PY 0.00096 -0.00295 -0.00677 0.01014 -0.00514 127 3PZ 0.00236 -0.00538 0.00102 -0.00473 -0.01218 128 26 H 1S 0.00034 -0.00093 0.00021 -0.00117 -0.00215 129 2S 0.00006 -0.00446 0.00145 0.00062 -0.00007 130 27 H 1S -0.00029 0.00062 0.00065 -0.00088 -0.00142 131 2S 0.00010 0.00407 0.00100 0.00010 0.00042 132 28 C 1S 0.01045 -0.11603 -0.54914 0.77506 0.24321 133 2S 0.00163 -0.01363 -0.05858 0.08163 0.02672 134 2PX -0.00019 -0.00044 -0.00055 -0.00074 0.00017 135 2PY -0.00031 0.00122 0.00113 -0.00015 0.00051 136 2PZ 0.00023 0.00048 0.00035 0.00011 0.00007 137 3S -0.00203 0.00878 0.05027 -0.07300 -0.03274 138 3PX 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-0.00032 0.00045 -0.00038 13 2PY 0.00010 0.00072 0.00013 -0.00078 0.00042 14 2PZ 0.00017 -0.00014 -0.00028 0.00068 0.00003 15 3S -0.00027 0.00820 0.03517 -0.08240 -0.00070 16 3PX -0.00211 -0.00653 0.01682 -0.00090 0.00022 17 3PY -0.00044 -0.00109 -0.00419 0.01530 -0.00078 18 3PZ -0.00062 -0.00156 0.00853 -0.00748 0.00038 19 3 C 1S 0.00419 0.01700 0.00655 -0.00042 0.00671 20 2S 0.00062 -0.00010 0.00102 -0.00426 0.00039 21 2PX 0.00022 -0.00036 -0.00012 -0.00204 -0.00092 22 2PY 0.00018 0.00070 -0.00030 -0.00184 0.00049 23 2PZ 0.00009 -0.00037 0.00007 0.00010 -0.00012 24 3S -0.00178 0.01595 -0.00665 0.03043 -0.00418 25 3PX 0.00112 0.01125 -0.00547 0.02150 0.00304 26 3PY -0.00073 -0.02192 -0.00166 0.01297 -0.00155 27 3PZ -0.00076 0.01099 -0.00144 0.00200 0.00081 28 4 C 1S 0.08416 0.01154 0.00285 0.01054 0.00661 29 2S 0.00523 0.00071 0.00010 0.00015 -0.00015 30 2PX 0.00047 -0.00033 -0.00041 -0.00053 -0.00016 31 2PY 0.00022 0.00009 -0.00052 -0.00018 0.00006 32 2PZ -0.00085 -0.00028 0.00005 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-0.00076 0.00011 53 2S -0.00020 -0.00045 0.01326 0.00326 0.00411 54 10 C 1S -0.00003 -0.04134 -0.02197 -0.05058 -0.11891 55 2S 0.00003 -0.00604 -0.00426 -0.00575 -0.01475 56 2PX 0.00001 0.00120 -0.00013 0.00098 -0.00018 57 2PY -0.00002 0.00079 0.00082 -0.00034 -0.00058 58 2PZ -0.00001 0.00029 -0.00038 0.00049 -0.00017 59 3S -0.00031 0.00616 0.02114 0.00071 0.03265 60 3PX 0.00015 -0.00379 -0.00345 -0.00177 -0.00556 61 3PY -0.00003 0.00029 0.01013 0.00152 -0.01023 62 3PZ 0.00017 -0.00133 -0.00759 0.00039 -0.00446 63 11 H 1S -0.00001 -0.00008 -0.00090 0.00020 -0.00111 64 2S 0.00000 0.00230 -0.00031 0.00154 -0.00123 65 12 H 1S 0.00004 -0.00067 -0.00137 -0.00028 -0.00160 66 2S -0.00005 -0.00106 0.00062 -0.00104 -0.00155 67 13 C 1S -0.00027 -0.02481 -0.07927 -0.06610 0.97589 68 2S 0.00000 -0.00502 -0.01000 -0.00785 0.10376 69 2PX 0.00009 -0.00086 -0.00002 0.00004 -0.00038 70 2PY -0.00003 -0.00042 -0.00144 -0.00045 0.00039 71 2PZ -0.00007 -0.00011 0.00041 0.00013 -0.00008 72 3S -0.00048 0.02333 0.00817 0.01008 -0.09378 73 3PX 0.00010 -0.01337 -0.00085 -0.00271 0.00469 74 3PY 0.00031 0.00055 0.00395 0.00090 -0.00744 75 3PZ -0.00003 -0.00208 -0.00228 -0.00030 -0.00134 76 14 H 1S 0.00002 -0.00092 0.00008 -0.00026 0.00083 77 2S 0.00019 0.00002 0.00200 -0.00053 0.01370 78 15 H 1S 0.00002 -0.00156 -0.00072 -0.00034 0.00112 79 2S 0.00016 0.00037 -0.00184 -0.00109 0.01459 80 16 C 1S -0.00984 0.98588 -0.03647 0.02039 0.01739 81 2S -0.00137 0.10610 -0.00302 0.00254 -0.00038 82 2PX -0.00004 0.00048 -0.00015 0.00014 0.00052 83 2PY 0.00011 0.00006 0.00029 -0.00086 0.00010 84 2PZ -0.00023 0.00017 -0.00002 0.00048 0.00026 85 3S 0.00273 -0.10388 0.00055 -0.00919 0.02031 86 3PX -0.00025 -0.00367 -0.00194 -0.00486 0.01307 87 3PY -0.00044 -0.00901 -0.00095 -0.00273 0.00003 88 3PZ 0.00200 0.00310 -0.00015 -0.00071 0.00039 89 17 H 1S -0.00015 0.00108 0.00003 0.00015 -0.00094 90 2S 0.00037 0.01535 -0.00101 -0.00034 -0.00071 91 18 H 1S 0.00044 0.00112 0.00023 0.00037 -0.00131 92 2S -0.00385 0.01608 -0.00080 0.00051 0.00160 93 19 C 1S 0.00259 0.00962 0.00083 0.00489 0.00305 94 2S 0.00117 -0.00005 -0.00022 -0.00017 -0.00007 95 2PX -0.00009 -0.00018 0.00022 -0.00021 -0.00028 96 2PY -0.00022 0.00036 0.00008 -0.00011 -0.00012 97 2PZ -0.00051 -0.00027 0.00008 -0.00011 -0.00021 98 3S -0.00738 0.00605 0.00327 0.00188 0.00074 99 3PX -0.00131 0.00217 0.00045 0.00062 0.00081 100 3PY -0.00458 0.00027 0.00147 0.00151 0.00146 101 3PZ -0.00146 0.00100 -0.00025 0.00034 0.00057 102 20 H 1S 0.00023 -0.00028 -0.00020 -0.00015 -0.00005 103 2S 0.00053 0.00086 -0.00033 0.00042 0.00068 104 21 H 1S 0.00018 -0.00012 -0.00003 -0.00011 -0.00028 105 2S -0.00080 -0.00301 0.00008 0.00031 0.00129 106 22 C 1S 0.04476 -0.00252 0.00072 -0.00064 -0.00078 107 2S 0.00187 -0.00006 0.00007 0.00005 0.00004 108 2PX 0.00012 0.00009 -0.00002 -0.00005 -0.00002 109 2PY 0.00032 0.00002 0.00000 0.00010 0.00006 110 2PZ 0.00043 0.00009 0.00003 0.00002 0.00002 111 3S 0.01886 -0.00050 -0.00044 -0.00043 -0.00045 112 3PX 0.00531 -0.00092 -0.00005 -0.00011 -0.00028 113 3PY 0.01011 0.00044 -0.00024 -0.00050 -0.00040 114 3PZ 0.00530 0.00008 0.00011 0.00025 0.00006 115 23 H 1S -0.00113 0.00017 -0.00002 -0.00001 0.00000 116 2S 0.00156 0.00014 0.00001 -0.00024 -0.00014 117 24 H 1S -0.00156 -0.00003 0.00005 0.00008 0.00001 118 2S 0.00162 -0.00037 -0.00002 0.00000 -0.00001 119 25 C 1S 0.98257 0.00881 0.00211 -0.00092 0.00005 120 2S 0.10377 0.00055 0.00009 -0.00013 -0.00001 121 2PX 0.00033 0.00000 -0.00001 0.00007 0.00000 122 2PY -0.00009 -0.00004 0.00000 0.00002 -0.00002 123 2PZ -0.00026 -0.00026 0.00006 -0.00010 -0.00005 124 3S -0.08846 0.00186 0.00031 0.00073 0.00031 125 3PX -0.00151 0.00078 0.00006 -0.00020 -0.00021 126 3PY 0.00101 -0.00013 0.00012 0.00010 -0.00005 127 3PZ 0.00496 0.00119 -0.00061 0.00039 0.00009 128 26 H 1S 0.00064 0.00038 -0.00010 0.00008 0.00001 129 2S 0.01719 -0.00298 0.00035 -0.00036 0.00000 130 27 H 1S 0.00058 -0.00020 0.00002 -0.00010 -0.00005 131 2S 0.01411 -0.00027 0.00017 -0.00025 -0.00012 132 28 C 1S 0.03452 0.00086 0.00016 -0.00403 0.00069 133 2S 0.00091 0.00013 0.00010 -0.00007 -0.00001 134 2PX -0.00005 -0.00006 -0.00002 -0.00005 -0.00005 135 2PY -0.00074 0.00001 -0.00005 0.00015 0.00001 136 2PZ 0.00064 0.00008 -0.00003 0.00026 0.00001 137 3S 0.01710 -0.00077 -0.00066 -0.00134 0.00057 138 3PX -0.00320 0.00017 0.00009 -0.00058 0.00025 139 3PY -0.00995 0.00028 0.00071 -0.00070 -0.00013 140 3PZ 0.00318 0.00013 0.00068 -0.00168 -0.00051 141 29 H 1S -0.00139 0.00004 0.00001 0.00011 -0.00001 142 2S 0.00065 0.00009 -0.00020 0.00031 0.00011 143 30 H 1S -0.00109 0.00004 0.00024 -0.00070 -0.00015 144 2S 0.00101 -0.00002 -0.00080 0.00313 0.00025 11 12 13 14 15 O O O O O Eigenvalues -- -11.15854 -11.14931 -1.14990 -1.11014 -1.02729 1 1 C 1S -0.00171 0.98747 -0.08753 0.06584 0.00626 2 2S -0.00038 0.10351 0.09342 -0.06775 -0.00522 3 2PX 0.00001 -0.00091 0.02441 -0.00330 -0.03300 4 2PY 0.00005 -0.00245 -0.05432 0.03430 0.02710 5 2PZ 0.00001 0.00165 0.01868 -0.01890 0.02809 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0.00153 0.02369 0.00646 -0.01871 27 3PZ 0.00139 -0.00442 -0.01491 -0.00616 0.01634 28 4 C 1S 0.00445 -0.00727 -0.11370 0.05144 0.06782 29 2S -0.00006 -0.00294 0.11932 -0.05273 -0.06337 30 2PX -0.00029 0.00085 -0.01499 0.05620 -0.04787 31 2PY 0.00011 -0.00105 0.02053 -0.01430 -0.01091 32 2PZ -0.00005 0.00021 0.03264 -0.01194 -0.01047 33 3S 0.00215 0.02647 0.22710 -0.11637 -0.17933 34 3PX 0.00425 -0.01440 -0.02089 -0.01515 0.00617 35 3PY -0.00122 0.01386 0.00321 -0.00414 -0.00734 36 3PZ 0.00091 0.00396 0.02680 -0.01657 -0.02052 37 5 H 1S -0.00020 0.00122 0.03657 -0.03161 0.00490 38 2S -0.00026 0.01388 -0.00985 0.00303 0.00575 39 6 H 1S -0.00027 -0.00042 0.02925 0.02533 -0.03439 40 2S 0.00189 0.00357 -0.00364 -0.00125 -0.00829 41 7 C 1S 0.03713 0.00282 -0.04147 -0.08260 -0.04441 42 2S 0.00132 -0.00002 0.04147 0.07989 0.04321 43 2PX 0.00013 0.00006 -0.01637 -0.01632 0.02948 44 2PY -0.00034 0.00015 -0.01354 -0.02713 -0.02264 45 2PZ 0.00025 0.00014 0.00115 0.00847 0.02546 46 3S 0.01985 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-0.024515 12 H -0.047243 0.003154 -0.002552 0.387744 -0.024515 0.519244 13 C -0.095146 -0.001246 0.003955 0.251210 -0.040398 -0.048011 14 H 0.003783 -0.000099 -0.000038 -0.040271 -0.001950 -0.001355 15 H -0.002180 0.001772 0.000032 -0.047967 -0.001358 0.003369 16 C -0.001673 0.000562 -0.000261 -0.088384 0.003746 -0.001538 17 H -0.000219 0.000034 -0.000002 0.003777 -0.000035 0.000041 18 H 0.000483 -0.000032 0.000028 -0.000969 -0.000091 0.001503 19 C -0.000032 0.000002 0.000000 -0.000003 0.000000 0.000001 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000001 0.000000 0.000000 26 H -0.000011 0.000000 0.000001 0.000003 0.000000 0.000024 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000048 0.000000 0.000015 -0.000007 0.000000 0.000000 29 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 30 H -0.000022 0.000000 0.000013 0.000011 0.000000 0.000014 13 14 15 16 17 18 1 C -0.000037 0.000000 0.000000 0.001981 0.000049 0.000054 2 C -0.003240 -0.000371 0.001354 -0.053038 0.001836 0.000147 3 C -0.072374 0.004278 0.000396 0.241900 -0.053746 -0.052953 4 C 0.001943 -0.000016 -0.000101 -0.046122 -0.000894 -0.000459 5 H 0.000001 0.000000 0.000000 -0.000077 0.000001 -0.000002 6 H -0.000062 0.000001 -0.000040 0.002471 -0.000041 -0.000076 7 C -0.095146 0.003783 -0.002180 -0.001673 -0.000219 0.000483 8 H -0.001246 -0.000099 0.001772 0.000562 0.000034 -0.000032 9 H 0.003955 -0.000038 0.000032 -0.000261 -0.000002 0.000028 10 C 0.251210 -0.040271 -0.047967 -0.088384 0.003777 -0.000969 11 H -0.040398 -0.001950 -0.001358 0.003746 -0.000035 -0.000091 12 H -0.048011 -0.001355 0.003369 -0.001538 0.000041 0.001503 13 C 5.455242 0.395869 0.388101 0.255628 -0.039994 -0.042193 14 H 0.395869 0.503295 -0.024567 -0.043277 -0.001189 -0.002103 15 H 0.388101 -0.024567 0.514803 -0.047334 -0.002382 0.003092 16 C 0.255628 -0.043277 -0.047334 5.448735 0.395169 0.381879 17 H -0.039994 -0.001189 -0.002382 0.395169 0.498983 -0.027047 18 H -0.042193 -0.002103 0.003092 0.381879 -0.027047 0.517141 19 C 0.000025 -0.000001 0.000003 -0.007451 -0.000311 -0.000028 20 H 0.000000 0.000000 0.000000 0.000055 -0.000005 -0.000001 21 H 0.000020 0.000002 -0.000007 -0.000534 0.002284 -0.000040 22 C -0.000008 0.000000 0.000000 0.000639 -0.000112 -0.000078 23 H 0.000000 0.000000 0.000000 0.000080 -0.000012 0.000069 24 H 0.000000 0.000000 0.000000 -0.000002 0.000002 0.000006 25 C 0.000011 0.000000 0.000000 -0.000969 0.000062 0.000181 26 H 0.000007 -0.000001 0.000000 0.000123 -0.000002 0.002444 27 H 0.000000 0.000000 0.000000 0.000003 -0.000001 0.000011 28 C -0.000004 0.000000 0.000000 0.000083 -0.000007 0.000092 29 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000002 30 H 0.000005 0.000000 0.000000 -0.000115 0.000001 -0.000044 19 20 21 22 23 24 1 C -0.143896 0.004494 0.006399 -0.077324 0.001783 0.004749 2 C 0.002833 -0.000059 0.000028 0.000072 -0.000004 -0.000001 3 C -0.061645 0.002578 -0.000215 0.003943 -0.000093 -0.000041 4 C 0.255569 -0.044470 -0.036818 -0.104789 0.004473 0.004226 5 H -0.007940 0.002863 0.000408 -0.003863 0.000078 0.000645 6 H 0.000316 -0.000008 -0.000009 0.000011 0.000000 0.000000 7 C -0.000032 0.000000 -0.000003 0.000002 0.000000 0.000000 8 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000025 0.000000 0.000020 -0.000008 0.000000 0.000000 14 H -0.000001 0.000000 0.000002 0.000000 0.000000 0.000000 15 H 0.000003 0.000000 -0.000007 0.000000 0.000000 0.000000 16 C -0.007451 0.000055 -0.000534 0.000639 0.000080 -0.000002 17 H -0.000311 -0.000005 0.002284 -0.000112 -0.000012 0.000002 18 H -0.000028 -0.000001 -0.000040 -0.000078 0.000069 0.000006 19 C 5.480409 0.380797 0.378490 0.270260 -0.037008 -0.043656 20 H 0.380797 0.478891 -0.018233 -0.041826 0.001643 -0.003637 21 H 0.378490 -0.018233 0.492934 -0.042903 -0.001543 0.002280 22 C 0.270260 -0.041826 -0.042903 5.497788 0.378193 0.377283 23 H -0.037008 0.001643 -0.001543 0.378193 0.506461 -0.024923 24 H -0.043656 -0.003637 0.002280 0.377283 -0.024923 0.518855 25 C -0.042873 0.001853 0.001445 0.278206 -0.039968 -0.048579 26 H 0.000018 -0.000024 0.000159 -0.049597 -0.002164 0.003264 27 H 0.002167 -0.000022 -0.000017 -0.040257 0.000604 -0.001754 28 C 0.013163 -0.000120 -0.000494 -0.041328 0.002078 -0.000247 29 H -0.000386 0.000007 0.000005 0.001377 -0.000024 0.000356 30 H -0.000039 0.000004 0.000007 0.001856 -0.000022 -0.000014 25 26 27 28 29 30 1 C -0.116054 0.003142 0.005099 0.236247 -0.037461 -0.035246 2 C 0.001019 -0.000189 -0.000007 -0.000228 -0.000015 0.000533 3 C 0.000809 -0.000517 -0.000035 -0.014123 0.000238 0.003391 4 C -0.069263 0.004779 0.001339 -0.125264 0.005627 0.001846 5 H 0.000894 0.000012 -0.000051 -0.065170 -0.001633 0.002629 6 H 0.000101 -0.000006 -0.000001 0.000320 -0.000019 -0.000140 7 C 0.000000 -0.000011 0.000000 0.000048 -0.000001 -0.000022 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H -0.000001 0.000001 0.000000 0.000015 0.000000 0.000013 10 C -0.000001 0.000003 0.000000 -0.000007 0.000000 0.000011 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000024 0.000000 0.000000 0.000000 0.000014 13 C 0.000011 0.000007 0.000000 -0.000004 0.000000 0.000005 14 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.000969 0.000123 0.000003 0.000083 0.000001 -0.000115 17 H 0.000062 -0.000002 -0.000001 -0.000007 0.000000 0.000001 18 H 0.000181 0.002444 0.000011 0.000092 -0.000002 -0.000044 19 C -0.042873 0.000018 0.002167 0.013163 -0.000386 -0.000039 20 H 0.001853 -0.000024 -0.000022 -0.000120 0.000007 0.000004 21 H 0.001445 0.000159 -0.000017 -0.000494 0.000005 0.000007 22 C 0.278206 -0.049597 -0.040257 -0.041328 0.001377 0.001856 23 H -0.039968 -0.002164 0.000604 0.002078 -0.000024 -0.000022 24 H -0.048579 0.003264 -0.001754 -0.000247 0.000356 -0.000014 25 C 5.512060 0.375224 0.378362 0.267006 -0.043842 -0.037778 26 H 0.375224 0.512840 -0.024691 -0.044683 0.002457 -0.003491 27 H 0.378362 -0.024691 0.505574 -0.035039 -0.002015 0.001085 28 C 0.267006 -0.044683 -0.035039 5.484153 0.380406 0.380792 29 H -0.043842 0.002457 -0.002015 0.380406 0.505035 -0.020804 30 H -0.037778 -0.003491 0.001085 0.380792 -0.020804 0.471563 Mulliken charges: 1 1 C -0.226116 2 C -0.176361 3 C -0.052027 4 C -0.030911 5 H 0.196377 6 H 0.237606 7 C -0.451477 8 H 0.220727 9 H 0.218241 10 C -0.411819 11 H 0.209016 12 H 0.208231 13 C -0.409303 14 H 0.208010 15 H 0.213013 16 C -0.442282 17 H 0.223762 18 H 0.218988 19 C -0.438783 20 H 0.235218 21 H 0.216353 22 C -0.407545 23 H 0.210299 24 H 0.211189 25 C -0.417906 26 H 0.220879 27 H 0.209647 28 C -0.437687 29 H 0.210693 30 H 0.233966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029739 2 C 0.061245 3 C -0.052027 4 C -0.030911 7 C -0.012509 10 C 0.005429 13 C 0.011720 16 C 0.000468 19 C 0.012788 22 C 0.013943 25 C 0.012620 28 C 0.006972 Electronic spatial extent (au): = 2246.9822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0090 Y= -0.8452 Z= 1.0739 Tot= 1.3666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.6922 YY= -75.9446 ZZ= -78.9956 XY= 1.2129 XZ= -0.1270 YZ= 1.2287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1853 YY= -0.0672 ZZ= -3.1181 XY= 1.2129 XZ= -0.1270 YZ= 1.2287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5294 YYY= -3.6984 ZZZ= 7.4746 XYY= 3.2169 XXY= 1.9659 XXZ= -1.3499 XZZ= -0.1475 YZZ= -2.6679 YYZ= 2.2371 XYZ= -3.3593 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2054.5962 YYYY= -640.8458 ZZZZ= -408.1874 XXXY= -4.0252 XXXZ= 4.1371 YYYX= 7.1626 YYYZ= 4.5207 ZZZX= -1.5927 ZZZY= 4.3315 XXYY= -456.3356 XXZZ= -410.6508 YYZZ= -173.6397 XXYZ= 3.9703 YYXZ= -3.4364 ZZXY= 3.5107 N-N= 7.222471391417D+02 E-N=-2.519072058862D+03 KE= 4.615658854498D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.174008 15.883021 2 O -11.171066 15.880264 3 O -11.169459 15.877977 4 O -11.169207 15.880000 5 O -11.169141 15.885114 6 O -11.166663 15.881071 7 O -11.163610 15.882726 8 O -11.161830 15.881789 9 O -11.160587 15.873653 10 O -11.159240 15.881300 11 O -11.158540 15.879030 12 O -11.149311 15.878271 13 O -1.149900 1.358389 14 O -1.110139 1.327056 15 O -1.027291 1.444731 16 O -1.007209 1.380485 17 O -0.992113 1.385645 18 O -0.975442 1.505290 19 O -0.863462 1.381720 20 O -0.834688 1.345844 21 O -0.830594 1.412716 22 O -0.797308 1.338487 23 O -0.734520 1.281458 24 O -0.688513 1.017095 25 O -0.648361 0.919680 26 O -0.630815 1.014435 27 O -0.613156 1.045520 28 O -0.609357 1.074573 29 O -0.600301 1.067327 30 O -0.587988 0.961147 31 O -0.566917 1.095034 32 O -0.554818 1.208969 33 O -0.533563 1.161026 34 O -0.529119 1.055836 35 O -0.517028 1.201512 36 O -0.500107 1.138985 37 O -0.491232 1.213661 38 O -0.465908 1.141138 39 O -0.461792 1.198767 40 O -0.459164 1.257926 41 O -0.452220 1.228247 42 O -0.436156 1.359105 43 O -0.426130 1.356078 44 O -0.363755 1.117623 45 O -0.264041 1.223222 46 V 0.105750 1.214363 47 V 0.229321 1.202259 48 V 0.246714 0.951618 49 V 0.269126 0.903821 50 V 0.280558 0.894144 51 V 0.292991 0.944805 52 V 0.315642 0.985321 53 V 0.321738 1.048568 54 V 0.327126 0.972346 55 V 0.337893 1.277964 56 V 0.341811 1.322341 57 V 0.345173 1.035164 58 V 0.350591 1.159123 59 V 0.356696 1.138908 60 V 0.362544 1.127192 61 V 0.365573 1.100004 62 V 0.380996 1.286627 63 V 0.383096 1.157478 64 V 0.403320 1.147133 65 V 0.413366 1.411166 66 V 0.422270 1.480545 67 V 0.429301 1.255703 68 V 0.444874 1.413345 69 V 0.453205 1.394484 70 V 0.463645 1.511755 71 V 0.471650 1.425063 72 V 0.480359 1.359133 73 V 0.504729 1.784623 74 V 0.555290 1.878624 75 V 0.573459 1.989071 76 V 0.613402 1.715163 77 V 0.648611 1.771049 78 V 0.718552 1.756098 79 V 0.875313 2.076488 80 V 0.885877 2.109487 81 V 0.905855 2.016501 82 V 0.948709 2.325746 83 V 0.979757 2.396689 84 V 0.992452 2.238518 85 V 1.003804 2.519765 86 V 1.015469 2.738397 87 V 1.019119 2.659056 88 V 1.024637 2.526967 89 V 1.043980 2.776666 90 V 1.046833 2.860709 91 V 1.055630 2.883158 92 V 1.060155 2.726568 93 V 1.066723 2.839995 94 V 1.077689 2.783261 95 V 1.090493 2.719381 96 V 1.103450 2.753333 97 V 1.115952 2.738564 98 V 1.133920 2.952327 99 V 1.141821 2.872141 100 V 1.171506 2.688209 101 V 1.195557 2.725754 102 V 1.217476 2.879038 103 V 1.221990 2.946413 104 V 1.236976 2.685224 105 V 1.272304 2.995435 106 V 1.288653 2.883735 107 V 1.301559 3.066571 108 V 1.307621 3.100438 109 V 1.314870 2.972821 110 V 1.338972 3.060095 111 V 1.343083 2.890316 112 V 1.354011 3.153052 113 V 1.357362 3.061309 114 V 1.366250 3.109416 115 V 1.383113 3.021322 116 V 1.392708 2.971042 117 V 1.410486 3.079886 118 V 1.421151 3.065020 119 V 1.428078 2.959257 120 V 1.432979 3.072896 121 V 1.444636 2.969296 122 V 1.454804 2.996222 123 V 1.462998 2.994759 124 V 1.479441 3.157331 125 V 1.490583 3.098807 126 V 1.525270 3.021816 127 V 1.559806 2.687641 128 V 1.614172 2.695631 129 V 1.657981 2.946603 130 V 1.666914 2.832333 131 V 1.730547 3.180506 132 V 1.792364 3.125502 133 V 1.840482 3.121327 134 V 1.966476 3.259260 135 V 2.036242 3.356551 136 V 2.107240 3.416713 137 V 2.154559 3.360321 138 V 2.340153 3.594060 139 V 2.388072 3.503722 140 V 2.419351 3.636002 141 V 2.609945 3.691737 142 V 2.623669 3.564812 143 V 2.660133 3.627254 144 V 2.883090 3.807572 Total kinetic energy from orbitals= 4.615658854498D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RHF|3-21G|C12H18|SJP115|22-Mar-201 8|0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,1.6490095446,-0.9653548902,- 1.0088212375|C,-1.2774137336,-0.8728392861,-0.8423097333|C,-0.48738101 43,0.1346813904,-0.4781543913|C,0.8970636034,0.1525590519,-0.974433781 8|H,2.6224936489,-0.8360052912,-1.4627664382|H,-0.8933568906,-1.597313 7503,-1.5353148675|C,-2.6966127091,-1.0748531519,-0.365760932|H,-3.383 5754462,-0.8749277924,-1.1857537118|H,-2.8337138493,-2.1169662641,-0.0 909802972|C,-3.0361424229,-0.1610521908,0.823552147|H,-4.1046018359,-0 .1682490853,1.0075959284|H,-2.5408077411,-0.5269866977,1.7174633222|C, -2.5460893817,1.262343778,0.51613854|H,-2.8507137718,1.9513931887,1.29 62214809|H,-2.992369484,1.5972359232,-0.4149703403|C,-1.011437446,1.28 0456934,0.3823830465|H,-0.7087489673,2.2239617477,-0.0555783175|H,-0.5 616381713,1.2281374793,1.3701611194|C,1.8229859617,1.3362918888,-0.752 2577976|H,2.5086905649,1.4662766944,-1.5803655774|H,1.3193076062,2.273 6449129,-0.5743294389|C,2.6830125714,0.8734078813,0.5363754131|H,2.705 9411343,1.6746035638,1.2669444212|H,3.7009752052,0.7080935416,0.203130 6118|C,2.1798337476,-0.4307242219,1.2706019571|H,1.287007685,-0.177074 085,1.8280398581|H,2.940850888,-0.7274661199,1.9842600687|C,1.79005864 6,-1.675961746,0.3222846525|H,2.583077906,-2.4107232061,0.3025616671|H ,0.8915731518,-2.1324371969,0.7034456284||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-462.2017168|RMSD=6.385e-009|RMSF=1.201e-005|Dipole=0.009412 6,0.2465885,0.4777034|Quadrupole=2.3967908,0.1884491,-2.5852399,0.8329 819,0.1534404,-0.447227|PG=C01 [X(C12H18)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 14:45:12 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 1.2\HF.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.6490095446,-0.9653548902,-1.0088212375 C,0,-1.2774137336,-0.8728392861,-0.8423097333 C,0,-0.4873810143,0.1346813904,-0.4781543913 C,0,0.8970636034,0.1525590519,-0.9744337818 H,0,2.6224936489,-0.8360052912,-1.4627664382 H,0,-0.8933568906,-1.5973137503,-1.5353148675 C,0,-2.6966127091,-1.0748531519,-0.365760932 H,0,-3.3835754462,-0.8749277924,-1.1857537118 H,0,-2.8337138493,-2.1169662641,-0.0909802972 C,0,-3.0361424229,-0.1610521908,0.823552147 H,0,-4.1046018359,-0.1682490853,1.0075959284 H,0,-2.5408077411,-0.5269866977,1.7174633222 C,0,-2.5460893817,1.262343778,0.51613854 H,0,-2.8507137718,1.9513931887,1.2962214809 H,0,-2.992369484,1.5972359232,-0.4149703403 C,0,-1.011437446,1.280456934,0.3823830465 H,0,-0.7087489673,2.2239617477,-0.0555783175 H,0,-0.5616381713,1.2281374793,1.3701611194 C,0,1.8229859617,1.3362918888,-0.7522577976 H,0,2.5086905649,1.4662766944,-1.5803655774 H,0,1.3193076062,2.2736449129,-0.5743294389 C,0,2.6830125714,0.8734078813,0.5363754131 H,0,2.7059411343,1.6746035638,1.2669444212 H,0,3.7009752052,0.7080935416,0.2031306118 C,0,2.1798337476,-0.4307242219,1.2706019571 H,0,1.287007685,-0.177074085,1.8280398581 H,0,2.940850888,-0.7274661199,1.9842600687 C,0,1.790058646,-1.675961746,0.3222846525 H,0,2.583077906,-2.4107232061,0.3025616671 H,0,0.8915731518,-2.1324371969,0.7034456284 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3477 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.5155 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3311 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0736 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5106 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4708 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5258 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.5192 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0882 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5378 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.5365 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0855 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5406 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0833 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0866 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.083 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0789 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.6169 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.0845 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.0838 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.5789 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.0827 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.0847 calculate D2E/DX2 analytically ! ! R29 R(25,28) 1.613 calculate D2E/DX2 analytically ! ! R30 R(28,29) 1.0813 calculate D2E/DX2 analytically ! ! R31 R(28,30) 1.0775 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 114.4294 calculate D2E/DX2 analytically ! ! A2 A(4,1,28) 114.7375 calculate D2E/DX2 analytically ! ! A3 A(5,1,28) 109.9289 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 118.3617 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 124.925 calculate D2E/DX2 analytically ! ! A6 A(6,2,7) 116.7092 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.3953 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 121.2543 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 120.2967 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 121.581 calculate D2E/DX2 analytically ! ! A11 A(1,4,19) 108.0594 calculate D2E/DX2 analytically ! ! A12 A(3,4,19) 122.264 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 109.3161 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 109.0637 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 111.8352 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.6867 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.5244 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 110.2751 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.1769 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 109.622 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 108.9864 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 107.9181 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.7583 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.3612 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 110.7998 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 109.0448 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 110.242 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 107.7884 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.56 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.3569 calculate D2E/DX2 analytically ! ! A31 A(3,16,13) 112.4755 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 109.2714 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 109.5338 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 108.8848 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 109.4424 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 107.0838 calculate D2E/DX2 analytically ! ! A37 A(4,19,20) 111.5676 calculate D2E/DX2 analytically ! ! A38 A(4,19,21) 114.6173 calculate D2E/DX2 analytically ! ! A39 A(4,19,22) 102.5722 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 108.507 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 107.8778 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 111.4444 calculate D2E/DX2 analytically ! ! A43 A(19,22,23) 109.6711 calculate D2E/DX2 analytically ! ! A44 A(19,22,24) 107.3491 calculate D2E/DX2 analytically ! ! A45 A(19,22,25) 115.9472 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 107.4549 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 107.6782 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 108.4405 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 107.9817 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 107.9585 calculate D2E/DX2 analytically ! ! A51 A(22,25,28) 116.1836 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 107.6928 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 106.5163 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 110.1913 calculate D2E/DX2 analytically ! ! A55 A(1,28,25) 100.1887 calculate D2E/DX2 analytically ! ! A56 A(1,28,29) 111.7694 calculate D2E/DX2 analytically ! ! A57 A(1,28,30) 115.5792 calculate D2E/DX2 analytically ! ! A58 A(25,28,29) 110.9832 calculate D2E/DX2 analytically ! ! A59 A(25,28,30) 108.6982 calculate D2E/DX2 analytically ! ! A60 A(29,28,30) 109.2778 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 175.6602 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,19) -35.0747 calculate D2E/DX2 analytically ! ! D3 D(28,1,4,3) -55.9153 calculate D2E/DX2 analytically ! ! D4 D(28,1,4,19) 93.3498 calculate D2E/DX2 analytically ! ! D5 D(4,1,28,25) -48.3086 calculate D2E/DX2 analytically ! ! D6 D(4,1,28,29) -165.9247 calculate D2E/DX2 analytically ! ! D7 D(4,1,28,30) 68.2519 calculate D2E/DX2 analytically ! ! D8 D(5,1,28,25) 82.3396 calculate D2E/DX2 analytically ! ! D9 D(5,1,28,29) -35.2765 calculate D2E/DX2 analytically ! ! D10 D(5,1,28,30) -161.1 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) -3.9833 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,16) 173.3593 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 176.7703 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,16) -5.8871 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) 109.0363 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,9) -134.6652 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,10) -12.4273 calculate D2E/DX2 analytically ! ! D18 D(6,2,7,8) -70.2214 calculate D2E/DX2 analytically ! ! D19 D(6,2,7,9) 46.0771 calculate D2E/DX2 analytically ! ! D20 D(6,2,7,10) 168.315 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) -42.4769 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,19) 172.5954 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,1) 140.1542 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,19) -4.7735 calculate D2E/DX2 analytically ! ! D25 D(2,3,16,13) -11.2638 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -132.3089 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,18) 110.6739 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,13) 166.0287 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 44.9836 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,18) -72.0336 calculate D2E/DX2 analytically ! ! D31 D(1,4,19,20) 64.0302 calculate D2E/DX2 analytically ! ! D32 D(1,4,19,21) -172.1518 calculate D2E/DX2 analytically ! ! D33 D(1,4,19,22) -51.2068 calculate D2E/DX2 analytically ! ! D34 D(3,4,19,20) -146.9589 calculate D2E/DX2 analytically ! ! D35 D(3,4,19,21) -23.1409 calculate D2E/DX2 analytically ! ! D36 D(3,4,19,22) 97.8041 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,11) 167.9082 calculate D2E/DX2 analytically ! ! D38 D(2,7,10,12) -73.4724 calculate D2E/DX2 analytically ! ! D39 D(2,7,10,13) 46.1891 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,11) 46.5649 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,12) 165.1843 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,13) -75.1543 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -70.5498 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) 48.0696 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,13) 167.731 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) 174.8173 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,15) 56.3372 calculate D2E/DX2 analytically ! ! D48 D(7,10,13,16) -63.7305 calculate D2E/DX2 analytically ! ! D49 D(11,10,13,14) 53.4517 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,15) -65.0284 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,16) 174.9039 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,14) -65.3596 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,15) 176.1602 calculate D2E/DX2 analytically ! ! D54 D(12,10,13,16) 56.0925 calculate D2E/DX2 analytically ! ! D55 D(10,13,16,3) 45.695 calculate D2E/DX2 analytically ! ! D56 D(10,13,16,17) 166.9613 calculate D2E/DX2 analytically ! ! D57 D(10,13,16,18) -76.2945 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,3) 167.8816 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -70.8522 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 45.892 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,3) -74.1843 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) 47.082 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) 163.8262 calculate D2E/DX2 analytically ! ! D64 D(4,19,22,23) -131.8988 calculate D2E/DX2 analytically ! ! D65 D(4,19,22,24) 111.6518 calculate D2E/DX2 analytically ! ! D66 D(4,19,22,25) -9.7181 calculate D2E/DX2 analytically ! ! D67 D(20,19,22,23) 110.2177 calculate D2E/DX2 analytically ! ! D68 D(20,19,22,24) -6.2318 calculate D2E/DX2 analytically ! ! D69 D(20,19,22,25) -127.6016 calculate D2E/DX2 analytically ! ! D70 D(21,19,22,23) -8.7969 calculate D2E/DX2 analytically ! ! D71 D(21,19,22,24) -125.2463 calculate D2E/DX2 analytically ! ! D72 D(21,19,22,25) 113.3838 calculate D2E/DX2 analytically ! ! D73 D(19,22,25,26) -74.3701 calculate D2E/DX2 analytically ! ! D74 D(19,22,25,27) 169.4568 calculate D2E/DX2 analytically ! ! D75 D(19,22,25,28) 45.1452 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) 48.8596 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) -67.3134 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,28) 168.3749 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) 164.8447 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) 48.6717 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,28) -75.64 calculate D2E/DX2 analytically ! ! D82 D(22,25,28,1) -17.1152 calculate D2E/DX2 analytically ! ! D83 D(22,25,28,29) 101.0819 calculate D2E/DX2 analytically ! ! D84 D(22,25,28,30) -138.7125 calculate D2E/DX2 analytically ! ! D85 D(26,25,28,1) 103.1911 calculate D2E/DX2 analytically ! ! D86 D(26,25,28,29) -138.6118 calculate D2E/DX2 analytically ! ! D87 D(26,25,28,30) -18.4063 calculate D2E/DX2 analytically ! ! D88 D(27,25,28,1) -140.2705 calculate D2E/DX2 analytically ! ! D89 D(27,25,28,29) -22.0734 calculate D2E/DX2 analytically ! ! D90 D(27,25,28,30) 98.1322 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649010 -0.965355 -1.008821 2 6 0 -1.277414 -0.872839 -0.842310 3 6 0 -0.487381 0.134681 -0.478154 4 6 0 0.897064 0.152559 -0.974434 5 1 0 2.622494 -0.836005 -1.462766 6 1 0 -0.893357 -1.597314 -1.535315 7 6 0 -2.696613 -1.074853 -0.365761 8 1 0 -3.383575 -0.874928 -1.185754 9 1 0 -2.833714 -2.116966 -0.090980 10 6 0 -3.036142 -0.161052 0.823552 11 1 0 -4.104602 -0.168249 1.007596 12 1 0 -2.540808 -0.526987 1.717463 13 6 0 -2.546089 1.262344 0.516139 14 1 0 -2.850714 1.951393 1.296221 15 1 0 -2.992369 1.597236 -0.414970 16 6 0 -1.011437 1.280457 0.382383 17 1 0 -0.708749 2.223962 -0.055578 18 1 0 -0.561638 1.228137 1.370161 19 6 0 1.822986 1.336292 -0.752258 20 1 0 2.508691 1.466277 -1.580366 21 1 0 1.319308 2.273645 -0.574329 22 6 0 2.683013 0.873408 0.536375 23 1 0 2.705941 1.674604 1.266944 24 1 0 3.700975 0.708094 0.203131 25 6 0 2.179834 -0.430724 1.270602 26 1 0 1.287008 -0.177074 1.828040 27 1 0 2.940851 -0.727466 1.984260 28 6 0 1.790059 -1.675962 0.322285 29 1 0 2.583078 -2.410723 0.302562 30 1 0 0.891573 -2.132437 0.703446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.932616 0.000000 3 C 2.460864 1.331112 0.000000 4 C 1.347715 2.407748 1.470816 0.000000 5 H 1.081882 3.949127 3.403383 2.047642 0.000000 6 H 2.672114 1.073601 2.069351 2.565589 3.598063 7 C 4.394309 1.510640 2.521173 3.845976 5.436300 8 H 5.036506 2.133981 3.147690 4.407296 6.012580 9 H 4.718416 2.129417 3.274920 4.455327 5.769996 10 C 5.094619 2.524849 2.877166 4.336037 6.140275 11 H 6.148606 3.451317 3.922181 5.389621 7.197389 12 H 5.017904 2.875451 3.078166 4.418942 6.071988 13 C 4.988687 2.830888 2.549220 3.912637 5.918901 14 H 5.836793 3.876194 3.469033 4.736825 6.733320 15 H 5.334972 3.037263 2.901383 4.186619 6.208480 16 C 3.749280 2.491445 1.525766 2.599131 4.592324 17 H 4.079147 3.245382 2.143051 2.777344 4.737167 18 H 3.918919 3.133922 2.148821 2.963411 4.735489 19 C 2.322428 3.807998 2.618548 1.519183 2.421345 20 H 2.641694 4.511183 3.458968 2.165721 2.308091 21 H 3.284601 4.088415 2.801524 2.199404 3.486766 22 C 2.614927 4.542590 3.409748 2.447812 2.631031 23 H 3.642196 5.177406 3.951460 3.257673 3.709642 24 H 2.912013 5.326974 4.281971 3.091472 2.514473 25 C 2.400703 4.075834 3.239115 2.650642 2.798482 26 H 2.966515 3.767109 2.926462 2.848609 3.612080 27 H 3.268636 5.079802 4.308080 3.702078 3.463398 28 C 1.515487 3.377969 3.017592 2.412966 2.141234 29 H 2.163631 4.310361 4.064028 3.323218 2.365940 30 H 2.206275 2.946260 2.904741 2.834875 3.060931 6 7 8 9 10 6 H 0.000000 7 C 2.211912 0.000000 8 H 2.616338 1.088245 0.000000 9 H 2.474091 1.086417 1.744573 0.000000 10 C 3.495516 1.537784 2.160472 2.168628 0.000000 11 H 4.338285 2.165750 2.414551 2.572844 1.084218 12 H 3.800034 2.159689 3.043023 2.425757 1.085514 13 C 3.888139 2.502577 2.857578 3.445440 1.536461 14 H 4.943902 3.456024 3.798978 4.298391 2.172608 15 H 3.983237 2.688857 2.618920 3.731680 2.151146 16 C 3.460213 2.991157 3.568161 3.884231 2.524284 17 H 4.101932 3.863935 4.246776 4.833258 3.446436 18 H 4.066325 3.588218 4.349588 4.299649 2.889948 19 C 4.074032 5.137098 5.673244 5.834992 5.323189 20 H 4.578378 5.918428 6.352618 6.602968 6.258769 21 H 4.561107 5.232930 5.692491 6.062894 5.181869 22 C 4.815266 5.792231 6.544150 6.306361 5.819047 23 H 5.613648 6.277964 7.042588 6.848922 6.044647 24 H 5.426323 6.665708 7.390928 7.125281 6.821224 25 C 4.321875 5.183851 6.097747 5.461957 5.242040 26 H 4.252438 4.635515 5.602169 4.942283 4.438342 27 H 5.276854 6.117538 7.075952 6.291497 6.114942 28 C 3.264595 4.578751 5.448149 4.663105 5.083152 29 H 4.015598 5.486924 6.338352 5.439007 6.075203 30 H 2.912796 3.890599 4.840176 3.809083 4.396332 11 12 13 14 15 11 H 0.000000 12 H 1.754439 0.000000 13 C 2.171886 2.155206 0.000000 14 H 2.479601 2.532953 1.084488 0.000000 15 H 2.525409 3.043600 1.085487 1.753189 0.000000 16 C 3.472363 2.718136 1.540576 2.160600 2.158753 17 H 4.287753 3.750711 2.151137 2.547483 2.395177 18 H 3.825433 2.667994 2.160688 2.401756 3.038319 19 C 6.363727 5.349208 4.550068 5.139853 4.834201 20 H 7.287308 6.351866 5.476104 6.101910 5.624674 21 H 6.155008 5.291157 4.141635 4.581690 4.367320 22 C 6.883227 5.535736 5.243585 5.688721 5.799909 23 H 7.060231 5.707744 5.321418 5.563621 5.941849 24 H 7.895706 6.540526 6.279409 6.757608 6.780375 25 C 6.295411 4.742722 5.076420 5.566107 5.805641 26 H 5.453683 3.845366 4.299493 4.683369 5.147071 27 H 7.134774 5.491808 6.018408 6.418092 6.809086 28 C 6.122897 4.692874 5.241507 5.970178 5.842002 29 H 7.088782 5.639558 6.312321 7.038573 6.903927 30 H 5.377017 3.922619 4.834992 5.570796 5.499666 16 17 18 19 20 16 C 0.000000 17 H 1.083343 0.000000 18 H 1.086629 1.745291 0.000000 19 C 3.053602 2.771823 3.194181 0.000000 20 H 4.034627 3.640190 4.264884 1.082982 0.000000 21 H 2.708153 2.093940 2.900360 1.078880 1.754589 22 C 3.719995 3.698439 3.368797 1.616936 2.205102 23 H 3.841446 3.702833 3.299555 2.229628 2.861727 24 H 4.750428 4.670166 4.449975 2.198691 2.275356 25 C 3.728443 4.141258 3.205839 2.709548 3.440171 26 H 3.081748 3.646373 2.366805 3.038994 3.976222 27 H 4.713634 5.117758 4.058193 3.605170 4.207829 28 C 4.073377 4.647174 3.881020 3.198343 3.743016 29 H 5.152836 5.696024 4.926491 3.966170 4.310693 30 H 3.920762 4.702697 3.721531 3.875395 4.558684 21 22 23 24 25 21 H 0.000000 22 C 2.248115 0.000000 23 H 2.381574 1.084514 0.000000 24 H 2.954274 1.083803 1.748123 0.000000 25 C 3.384950 1.578936 2.170071 2.179512 0.000000 26 H 3.431974 2.172726 2.399356 3.041561 1.082688 27 H 4.264088 2.173856 2.517869 2.410610 1.084671 28 C 4.077366 2.709702 3.599654 3.057698 1.613024 29 H 4.930452 3.293960 4.199408 3.314604 2.240559 30 H 4.607518 3.503180 4.254765 4.026372 2.208418 26 27 28 29 30 26 H 0.000000 27 H 1.750010 0.000000 28 C 2.183351 2.232964 0.000000 29 H 2.999345 2.406131 1.081269 0.000000 30 H 2.290093 2.795348 1.077464 1.760494 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687120 1.123549 -0.790387 2 6 0 1.243045 1.046391 -0.698625 3 6 0 0.472660 -0.023860 -0.517157 4 6 0 -0.921648 0.031017 -0.982122 5 1 0 -2.668396 1.067315 -1.242499 6 1 0 0.836036 1.882764 -1.234763 7 6 0 2.669536 1.176576 -0.218825 8 1 0 3.341322 1.145839 -1.074416 9 1 0 2.800261 2.149971 0.245625 10 6 0 3.044710 0.059831 0.769560 11 1 0 4.116659 0.048600 0.931818 12 1 0 2.564124 0.242552 1.725589 13 6 0 2.564888 -1.287208 0.207450 14 1 0 2.893912 -2.106480 0.837253 15 1 0 2.995287 -1.433178 -0.778314 16 6 0 1.028070 -1.303391 0.101132 17 1 0 0.727213 -2.151683 -0.501793 18 1 0 0.598639 -1.445632 1.089119 19 6 0 -1.828827 -1.187514 -0.970875 20 1 0 -2.530296 -1.169222 -1.795773 21 1 0 -1.310624 -2.133718 -0.982919 22 6 0 -2.666797 -0.989824 0.397776 23 1 0 -2.664970 -1.914903 0.963812 24 1 0 -3.693422 -0.780235 0.120753 25 6 0 -2.163456 0.159658 1.356097 26 1 0 -1.256171 -0.180963 1.838823 27 1 0 -2.912646 0.304408 2.126988 28 6 0 -1.808310 1.567534 0.653528 29 1 0 -2.610072 2.280460 0.787908 30 1 0 -0.907357 1.957557 1.097482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7430345 0.6368465 0.5754959 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -3.188194742974 2.123199915875 -1.493614907672 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -3.188194742974 2.123199915875 -1.493614907672 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.188194742974 2.123199915875 -1.493614907672 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 2.349013919895 1.977392431907 -1.320209043621 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 2.349013919895 1.977392431907 -1.320209043621 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 2.349013919895 1.977392431907 -1.320209043621 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 3 bf 19 - 19 0.893198461159 -0.045087930452 -0.977284916734 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C3 Shell 8 SP 2 bf 20 - 23 0.893198461159 -0.045087930452 -0.977284916734 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 0.893198461159 -0.045087930452 -0.977284916734 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 3 bf 28 - 28 -1.741662290622 0.058612976889 -1.855942205290 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 11 SP 2 bf 29 - 32 -1.741662290622 0.058612976889 -1.855942205290 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 -1.741662290622 0.058612976889 -1.855942205290 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 13 S 2 bf 37 - 37 -5.042536740744 2.016933110321 -2.347982131154 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 14 S 1 bf 38 - 38 -5.042536740744 2.016933110321 -2.347982131154 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 15 S 2 bf 39 - 39 1.579879765413 3.557907399126 -2.333363711553 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 16 S 1 bf 40 - 40 1.579879765413 3.557907399126 -2.333363711553 0.1831915800D+00 0.1000000000D+01 Atom C7 Shell 17 S 3 bf 41 - 41 5.044692596683 2.223405661716 -0.413519615634 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C7 Shell 18 SP 2 bf 42 - 45 5.044692596683 2.223405661716 -0.413519615634 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C7 Shell 19 SP 1 bf 46 - 49 5.044692596683 2.223405661716 -0.413519615634 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H8 Shell 20 S 2 bf 50 - 50 6.314182661756 2.165321593772 -2.030352326470 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 21 S 1 bf 51 - 51 6.314182661756 2.165321593772 -2.030352326470 0.1831915800D+00 0.1000000000D+01 Atom H9 Shell 22 S 2 bf 52 - 52 5.291726236144 4.062855759217 0.464164061154 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 23 S 1 bf 53 - 53 5.291726236144 4.062855759217 0.464164061154 0.1831915800D+00 0.1000000000D+01 Atom C10 Shell 24 S 3 bf 54 - 54 5.753667978234 0.113064103039 1.454256822060 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C10 Shell 25 SP 2 bf 55 - 58 5.753667978234 0.113064103039 1.454256822060 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C10 Shell 26 SP 1 bf 59 - 62 5.753667978234 0.113064103039 1.454256822060 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H11 Shell 27 S 2 bf 63 - 63 7.779358837304 0.091840396004 1.760880238009 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 28 S 1 bf 64 - 64 7.779358837304 0.091840396004 1.760880238009 0.1831915800D+00 0.1000000000D+01 Atom H12 Shell 29 S 2 bf 65 - 65 4.845491967881 0.458357654179 3.260889969971 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 30 S 1 bf 66 - 66 4.845491967881 0.458357654179 3.260889969971 0.1831915800D+00 0.1000000000D+01 Atom C13 Shell 31 S 3 bf 67 - 67 4.846935108065 -2.432471243561 0.392024229732 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C13 Shell 32 SP 2 bf 68 - 71 4.846935108065 -2.432471243561 0.392024229732 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C13 Shell 33 SP 1 bf 72 - 75 4.846935108065 -2.432471243561 0.392024229732 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H14 Shell 34 S 2 bf 76 - 76 5.468700636755 -3.980670273468 1.582179079035 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H14 Shell 35 S 1 bf 77 - 77 5.468700636755 -3.980670273468 1.582179079035 0.1831915800D+00 0.1000000000D+01 Atom H15 Shell 36 S 2 bf 78 - 78 5.660271619934 -2.708313306209 -1.470801000193 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 37 S 1 bf 79 - 79 5.660271619934 -2.708313306209 -1.470801000193 0.1831915800D+00 0.1000000000D+01 Atom C16 Shell 38 S 3 bf 80 - 80 1.942769931695 -2.463052355207 0.191110988878 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C16 Shell 39 SP 2 bf 81 - 84 1.942769931695 -2.463052355207 0.191110988878 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C16 Shell 40 SP 1 bf 85 - 88 1.942769931695 -2.463052355207 0.191110988878 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H17 Shell 41 S 2 bf 89 - 89 1.374234250959 -4.066091829518 -0.948251516020 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H17 Shell 42 S 1 bf 90 - 90 1.374234250959 -4.066091829518 -0.948251516020 0.1831915800D+00 0.1000000000D+01 Atom H18 Shell 43 S 2 bf 91 - 91 1.131263813825 -2.731848997029 2.058136619304 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H18 Shell 44 S 1 bf 92 - 92 1.131263813825 -2.731848997029 2.058136619304 0.1831915800D+00 0.1000000000D+01 Atom C19 Shell 45 S 3 bf 93 - 93 -3.455982018086 -2.244076825349 -1.834688169963 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C19 Shell 46 SP 2 bf 94 - 97 -3.455982018086 -2.244076825349 -1.834688169963 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C19 Shell 47 SP 1 bf 98 - 101 -3.455982018086 -2.244076825349 -1.834688169963 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H20 Shell 48 S 2 bf 102 - 102 -4.781566408307 -2.209509989041 -3.393518579690 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H20 Shell 49 S 1 bf 103 - 103 -4.781566408307 -2.209509989041 -3.393518579690 0.1831915800D+00 0.1000000000D+01 Atom H21 Shell 50 S 2 bf 104 - 104 -2.476719728357 -4.032142628196 -1.857447263997 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H21 Shell 51 S 1 bf 105 - 105 -2.476719728357 -4.032142628196 -1.857447263997 0.1831915800D+00 0.1000000000D+01 Atom C22 Shell 52 S 3 bf 106 - 106 -5.039516441580 -1.870495551603 0.751688418265 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C22 Shell 53 SP 2 bf 107 - 110 -5.039516441580 -1.870495551603 0.751688418265 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C22 Shell 54 SP 1 bf 111 - 114 -5.039516441580 -1.870495551603 0.751688418265 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H23 Shell 55 S 2 bf 115 - 115 -5.036063197391 -3.618642548747 1.821339859379 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H23 Shell 56 S 1 bf 116 - 116 -5.036063197391 -3.618642548747 1.821339859379 0.1831915800D+00 0.1000000000D+01 Atom H24 Shell 57 S 2 bf 117 - 117 -6.979557017205 -1.474431251481 0.228189182638 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H24 Shell 58 S 1 bf 118 - 118 -6.979557017205 -1.474431251481 0.228189182638 0.1831915800D+00 0.1000000000D+01 Atom C25 Shell 59 S 3 bf 119 - 119 -4.088339340018 0.301709707475 2.562651461169 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C25 Shell 60 SP 2 bf 120 - 123 -4.088339340018 0.301709707475 2.562651461169 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C25 Shell 61 SP 1 bf 124 - 127 -4.088339340018 0.301709707475 2.562651461169 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H26 Shell 62 S 2 bf 128 - 128 -2.373818357095 -0.341969750531 3.474871830086 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H26 Shell 63 S 1 bf 129 - 129 -2.373818357095 -0.341969750531 3.474871830086 0.1831915800D+00 0.1000000000D+01 Atom H27 Shell 64 S 2 bf 130 - 130 -5.504102893615 0.575247293523 4.019424235198 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H27 Shell 65 S 1 bf 131 - 131 -5.504102893615 0.575247293523 4.019424235198 0.1831915800D+00 0.1000000000D+01 Atom C28 Shell 66 S 3 bf 132 - 132 -3.417211065424 2.962210070702 1.234988687740 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C28 Shell 67 SP 2 bf 133 - 136 -3.417211065424 2.962210070702 1.234988687740 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C28 Shell 68 SP 1 bf 137 - 140 -3.417211065424 2.962210070702 1.234988687740 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H29 Shell 69 S 2 bf 141 - 141 -4.932321374546 4.309444064560 1.488930817034 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H29 Shell 70 S 1 bf 142 - 142 -4.932321374546 4.309444064560 1.488930817034 0.1831915800D+00 0.1000000000D+01 Atom H30 Shell 71 S 2 bf 143 - 143 -1.714656654868 3.699247534922 2.073940143704 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H30 Shell 72 S 1 bf 144 - 144 -1.714656654868 3.699247534922 2.073940143704 0.1831915800D+00 0.1000000000D+01 There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 234 primitive gaussians, 144 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 722.2471391417 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 5.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 1.2\HF.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=56109022. 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(RHF) = -462.201716778 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 144 NOA= 45 NOB= 45 NVA= 99 NVB= 99 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=56027859. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.49D-13 3.33D-08 XBig12= 3.85D+01 3.13D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.49D-13 3.33D-08 XBig12= 3.15D+00 3.18D-01. 3 vectors produced by pass 2 Test12= 1.49D-13 3.33D-08 XBig12= 5.34D-01 4.74D-01. 3 vectors produced by pass 3 Test12= 1.49D-13 3.33D-08 XBig12= 3.48D-02 3.77D-02. 3 vectors produced by pass 4 Test12= 1.49D-13 3.33D-08 XBig12= 3.87D-03 1.74D-02. 3 vectors produced by pass 5 Test12= 1.49D-13 3.33D-08 XBig12= 1.81D-04 2.46D-03. 3 vectors produced by pass 6 Test12= 1.49D-13 3.33D-08 XBig12= 1.25D-05 4.65D-04. 3 vectors produced by pass 7 Test12= 1.49D-13 3.33D-08 XBig12= 6.83D-07 1.07D-04. 3 vectors produced by pass 8 Test12= 1.49D-13 3.33D-08 XBig12= 3.10D-08 2.00D-05. 3 vectors produced by pass 9 Test12= 1.49D-13 3.33D-08 XBig12= 7.87D-10 4.08D-06. 3 vectors produced by pass 10 Test12= 1.49D-13 3.33D-08 XBig12= 4.57D-11 9.70D-07. 3 vectors produced by pass 11 Test12= 1.49D-13 3.33D-08 XBig12= 2.29D-12 2.85D-07. 2 vectors produced by pass 12 Test12= 1.49D-13 3.33D-08 XBig12= 6.84D-14 6.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 38 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 10440 ScalPx= 1.89D+00 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=111111111111111111111111111111 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=56028549. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. Will reuse 3 saved solutions. 87 vectors produced by pass 0 Test12= 4.79D-15 1.08D-09 XBig12= 5.33D-02 9.42D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.79D-15 1.08D-09 XBig12= 3.13D-03 1.95D-02. 87 vectors produced by pass 2 Test12= 4.79D-15 1.08D-09 XBig12= 5.00D-05 1.14D-03. 87 vectors produced by pass 3 Test12= 4.79D-15 1.08D-09 XBig12= 3.43D-07 6.82D-05. 87 vectors produced by pass 4 Test12= 4.79D-15 1.08D-09 XBig12= 2.68D-09 4.99D-06. 87 vectors produced by pass 5 Test12= 4.79D-15 1.08D-09 XBig12= 1.49D-11 3.06D-07. 64 vectors produced by pass 6 Test12= 4.79D-15 1.08D-09 XBig12= 5.97D-14 2.21D-08. 3 vectors produced by pass 7 Test12= 4.79D-15 1.08D-09 XBig12= 2.07D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 589 with 93 vectors. Isotropic polarizability for W= 0.000000 113.75 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17401 -11.17107 -11.16946 -11.16921 -11.16914 Alpha occ. eigenvalues -- -11.16666 -11.16361 -11.16183 -11.16059 -11.15924 Alpha occ. eigenvalues -- -11.15854 -11.14931 -1.14990 -1.11014 -1.02729 Alpha occ. eigenvalues -- -1.00721 -0.99211 -0.97544 -0.86346 -0.83469 Alpha occ. eigenvalues -- -0.83059 -0.79731 -0.73452 -0.68851 -0.64836 Alpha occ. eigenvalues -- -0.63081 -0.61316 -0.60936 -0.60030 -0.58799 Alpha occ. eigenvalues -- -0.56692 -0.55482 -0.53356 -0.52912 -0.51703 Alpha occ. eigenvalues -- -0.50011 -0.49123 -0.46591 -0.46179 -0.45916 Alpha occ. eigenvalues -- -0.45222 -0.43616 -0.42613 -0.36375 -0.26404 Alpha virt. eigenvalues -- 0.10575 0.22932 0.24671 0.26913 0.28056 Alpha virt. eigenvalues -- 0.29299 0.31564 0.32174 0.32713 0.33789 Alpha virt. eigenvalues -- 0.34181 0.34517 0.35059 0.35670 0.36254 Alpha virt. eigenvalues -- 0.36557 0.38100 0.38310 0.40332 0.41337 Alpha virt. eigenvalues -- 0.42227 0.42930 0.44487 0.45320 0.46364 Alpha virt. eigenvalues -- 0.47165 0.48036 0.50473 0.55529 0.57346 Alpha virt. eigenvalues -- 0.61340 0.64861 0.71855 0.87531 0.88588 Alpha virt. eigenvalues -- 0.90586 0.94871 0.97976 0.99245 1.00380 Alpha virt. eigenvalues -- 1.01547 1.01912 1.02464 1.04398 1.04683 Alpha virt. eigenvalues -- 1.05563 1.06015 1.06672 1.07769 1.09049 Alpha virt. eigenvalues -- 1.10345 1.11595 1.13392 1.14182 1.17151 Alpha virt. eigenvalues -- 1.19556 1.21748 1.22199 1.23698 1.27230 Alpha virt. eigenvalues -- 1.28865 1.30156 1.30762 1.31487 1.33897 Alpha virt. eigenvalues -- 1.34308 1.35401 1.35736 1.36625 1.38311 Alpha virt. eigenvalues -- 1.39271 1.41049 1.42115 1.42808 1.43298 Alpha virt. eigenvalues -- 1.44464 1.45480 1.46300 1.47944 1.49058 Alpha virt. eigenvalues -- 1.52527 1.55981 1.61417 1.65798 1.66691 Alpha virt. eigenvalues -- 1.73055 1.79236 1.84048 1.96648 2.03624 Alpha virt. eigenvalues -- 2.10724 2.15456 2.34015 2.38807 2.41935 Alpha virt. eigenvalues -- 2.60994 2.62367 2.66013 2.88309 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17401 -11.17107 -11.16946 -11.16921 -11.16914 1 1 C 1S -0.01071 0.01029 -0.00499 -0.00466 -0.01564 2 2S -0.00407 -0.00047 -0.00086 -0.00239 -0.00540 3 2PX 0.00018 -0.00080 -0.00016 -0.00060 0.00048 4 2PY 0.00097 0.00038 0.00035 0.00018 0.00069 5 2PZ 0.00009 0.00053 -0.00062 0.00010 -0.00028 6 3S 0.01128 0.02210 -0.00439 0.01962 0.02198 7 3PX 0.00187 0.00963 0.00109 0.00001 -0.00157 8 3PY -0.00486 -0.01159 -0.00607 0.00090 -0.00316 9 3PZ -0.00022 -0.00179 -0.00805 0.01074 0.00829 10 2 C 1S -0.00474 -0.01123 -0.00204 0.00193 0.00043 11 2S -0.00108 -0.00203 -0.00395 -0.00215 0.00025 12 2PX 0.00050 0.00047 0.00098 0.00041 0.00007 13 2PY 0.00024 0.00012 0.00153 0.00120 0.00000 14 2PZ 0.00009 0.00027 -0.00029 -0.00011 0.00003 15 3S 0.00100 0.00750 0.02575 0.01899 -0.00158 16 3PX -0.00362 -0.00211 -0.00975 -0.00408 -0.00012 17 3PY -0.00256 -0.00543 -0.01247 -0.01045 0.00016 18 3PZ -0.00071 -0.00007 0.00193 0.00138 -0.00042 19 3 C 1S -0.01207 -0.06561 0.80339 0.56899 -0.03155 20 2S -0.00109 -0.00872 0.08252 0.05728 -0.00318 21 2PX 0.00071 0.00091 -0.00037 0.00065 -0.00002 22 2PY 0.00030 0.00061 0.00043 0.00007 -0.00013 23 2PZ -0.00006 0.00003 0.00008 -0.00030 -0.00002 24 3S -0.00492 0.02448 -0.07835 -0.04975 0.00402 25 3PX -0.00179 -0.02189 0.00010 -0.00595 -0.00062 26 3PY 0.00261 -0.00670 -0.00476 -0.00376 0.00030 27 3PZ -0.00004 -0.00033 0.00220 0.00220 0.00066 28 4 C 1S -0.01782 0.97223 0.00299 0.11152 0.10301 29 2S -0.00335 0.10354 -0.00016 0.00971 0.00962 30 2PX -0.00005 -0.00100 -0.00070 -0.00070 0.00058 31 2PY 0.00018 -0.00016 0.00109 -0.00051 0.00011 32 2PZ -0.00010 0.00276 0.00019 0.00001 -0.00002 33 3S 0.01840 -0.10170 0.01126 -0.00029 -0.01415 34 3PX -0.00763 0.00184 0.01486 0.00777 0.00300 35 3PY -0.01816 0.00047 -0.00554 0.00067 -0.00044 36 3PZ 0.00045 -0.01650 0.00297 -0.00101 -0.00314 37 5 H 1S -0.00103 -0.00025 0.00025 -0.00116 -0.00170 38 2S 0.00013 0.00090 -0.00086 0.00211 -0.00065 39 6 H 1S -0.00036 -0.00013 -0.00097 -0.00021 -0.00004 40 2S 0.00085 0.00084 0.00078 0.00097 0.00021 41 7 C 1S -0.00188 -0.00420 -0.00647 -0.00469 -0.00064 42 2S -0.00050 -0.00086 -0.00065 -0.00037 -0.00017 43 2PX 0.00000 0.00018 0.00054 0.00047 -0.00004 44 2PY -0.00004 -0.00007 0.00007 0.00002 -0.00001 45 2PZ -0.00001 0.00000 0.00013 0.00010 0.00000 46 3S 0.00240 0.00162 -0.00055 -0.00198 0.00079 47 3PX -0.00153 -0.00099 -0.00109 -0.00016 -0.00028 48 3PY 0.00074 0.00094 0.00259 0.00251 -0.00005 49 3PZ -0.00065 -0.00003 -0.00152 -0.00051 -0.00005 50 8 H 1S -0.00006 0.00005 0.00009 0.00023 -0.00003 51 2S -0.00008 -0.00013 -0.00004 -0.00005 -0.00006 52 9 H 1S -0.00019 -0.00026 -0.00012 -0.00008 -0.00003 53 2S -0.00017 -0.00024 -0.00002 -0.00031 -0.00006 54 10 C 1S -0.00089 -0.00221 -0.00313 -0.00361 0.00000 55 2S -0.00021 -0.00040 -0.00069 -0.00073 0.00002 56 2PX 0.00000 0.00020 0.00002 0.00011 0.00000 57 2PY 0.00001 0.00013 -0.00001 0.00007 -0.00001 58 2PZ 0.00008 0.00010 0.00008 0.00008 0.00000 59 3S 0.00054 -0.00027 0.00304 0.00216 -0.00022 60 3PX 0.00029 -0.00042 0.00025 -0.00019 0.00004 61 3PY 0.00008 0.00013 0.00048 0.00052 0.00004 62 3PZ -0.00057 0.00015 -0.00144 -0.00114 0.00008 63 11 H 1S -0.00010 0.00001 -0.00024 -0.00013 0.00001 64 2S 0.00003 0.00044 -0.00026 -0.00001 0.00001 65 12 H 1S 0.00003 -0.00001 -0.00008 -0.00002 0.00003 66 2S 0.00024 -0.00024 0.00035 0.00004 -0.00006 67 13 C 1S -0.00251 -0.00551 -0.00447 -0.00527 0.00006 68 2S -0.00053 -0.00121 -0.00050 -0.00074 0.00001 69 2PX 0.00021 0.00020 0.00050 0.00041 0.00000 70 2PY 0.00003 -0.00032 -0.00019 -0.00032 0.00000 71 2PZ 0.00001 0.00019 0.00025 0.00015 -0.00002 72 3S 0.00091 0.00089 -0.00198 -0.00144 -0.00012 73 3PX -0.00108 -0.00052 -0.00019 -0.00015 0.00009 74 3PY -0.00020 0.00208 -0.00081 0.00037 0.00019 75 3PZ 0.00035 -0.00133 -0.00026 0.00002 0.00016 76 14 H 1S -0.00012 0.00022 -0.00001 0.00005 0.00001 77 2S 0.00008 0.00098 0.00077 0.00086 -0.00002 78 15 H 1S -0.00003 -0.00025 -0.00003 -0.00001 0.00001 79 2S 0.00031 -0.00045 0.00007 0.00018 0.00008 80 16 C 1S -0.00974 -0.01013 -0.01382 -0.01242 0.00202 81 2S -0.00195 -0.00108 -0.00283 -0.00229 0.00036 82 2PX 0.00046 0.00049 -0.00021 -0.00010 -0.00010 83 2PY 0.00022 -0.00026 -0.00024 -0.00007 0.00002 84 2PZ 0.00015 0.00024 0.00010 0.00029 0.00006 85 3S 0.00509 -0.00314 0.01326 0.00933 -0.00083 86 3PX -0.00244 0.00277 -0.00186 -0.00046 0.00068 87 3PY 0.00024 -0.00133 0.00805 0.00503 -0.00065 88 3PZ -0.00196 0.00049 -0.00390 -0.00376 -0.00025 89 17 H 1S -0.00016 0.00035 -0.00083 -0.00080 0.00010 90 2S -0.00319 -0.00073 0.00109 0.00066 -0.00040 91 18 H 1S -0.00026 0.00026 -0.00103 -0.00043 0.00015 92 2S -0.00018 0.00024 0.00196 0.00152 0.00014 93 19 C 1S 0.98766 0.01620 0.01762 -0.00179 0.01060 94 2S 0.10556 0.00010 0.00111 0.00025 -0.00146 95 2PX -0.00024 0.00025 -0.00028 -0.00008 -0.00079 96 2PY 0.00067 0.00095 -0.00017 0.00007 0.00030 97 2PZ 0.00047 -0.00014 0.00000 0.00011 0.00071 98 3S -0.09673 0.01867 0.00225 -0.00013 0.02134 99 3PX -0.00139 0.00978 -0.00314 0.00100 -0.00273 100 3PY -0.00938 0.00782 0.00227 0.00101 0.00315 101 3PZ -0.00616 0.00291 0.00146 -0.00183 0.01040 102 20 H 1S 0.00115 -0.00062 -0.00043 -0.00005 -0.00116 103 2S 0.01461 0.00253 -0.00006 0.00013 0.00126 104 21 H 1S 0.00057 -0.00139 0.00020 0.00023 -0.00150 105 2S 0.01440 -0.00066 0.00089 -0.00027 -0.00003 106 22 C 1S -0.01357 -0.08299 0.16715 -0.19347 0.94946 107 2S -0.00426 -0.00965 0.01773 -0.01993 0.10051 108 2PX 0.00046 -0.00081 0.00009 -0.00012 -0.00004 109 2PY 0.00005 -0.00044 0.00054 -0.00040 0.00026 110 2PZ -0.00109 0.00034 0.00008 -0.00034 -0.00041 111 3S 0.02479 0.00366 -0.01395 0.01379 -0.08819 112 3PX 0.00780 -0.00083 -0.00007 -0.00015 -0.00388 113 3PY -0.00107 -0.00002 -0.00076 -0.00132 -0.00626 114 3PZ -0.00953 -0.00168 0.00070 0.00101 0.00103 115 23 H 1S -0.00150 0.00034 0.00014 -0.00028 0.00064 116 2S -0.00076 -0.00089 0.00156 -0.00274 0.01336 117 24 H 1S -0.00140 0.00007 0.00018 0.00026 0.00117 118 2S 0.00036 -0.00170 0.00273 -0.00322 0.01482 119 25 C 1S -0.00064 -0.07579 0.00829 -0.03132 -0.06209 120 2S 0.00048 -0.01043 0.00213 -0.00522 -0.01021 121 2PX 0.00020 -0.00157 -0.00053 0.00008 -0.00034 122 2PY 0.00061 0.00023 -0.00069 0.00066 -0.00017 123 2PZ 0.00017 0.00179 0.00050 0.00008 -0.00014 124 3S -0.00268 0.00784 -0.01120 0.01637 0.03388 125 3PX -0.00116 0.00753 -0.00178 0.00248 -0.00138 126 3PY 0.00096 -0.00295 -0.00677 0.01014 -0.00514 127 3PZ 0.00236 -0.00538 0.00102 -0.00473 -0.01218 128 26 H 1S 0.00034 -0.00093 0.00021 -0.00117 -0.00215 129 2S 0.00006 -0.00446 0.00145 0.00062 -0.00007 130 27 H 1S -0.00029 0.00062 0.00065 -0.00088 -0.00142 131 2S 0.00010 0.00407 0.00100 0.00010 0.00042 132 28 C 1S 0.01045 -0.11603 -0.54909 0.77508 0.24326 133 2S 0.00163 -0.01363 -0.05858 0.08163 0.02673 134 2PX -0.00019 -0.00044 -0.00055 -0.00074 0.00017 135 2PY -0.00031 0.00122 0.00113 -0.00015 0.00051 136 2PZ 0.00023 0.00048 0.00035 0.00011 0.00007 137 3S -0.00203 0.00877 0.05027 -0.07300 -0.03274 138 3PX 0.00058 0.00142 0.00164 0.00332 0.00082 139 3PY 0.00167 -0.00108 -0.00622 0.00614 0.00672 140 3PZ 0.00066 -0.00176 -0.00264 0.00226 0.00485 141 29 H 1S 0.00003 -0.00008 -0.00018 0.00072 0.00070 142 2S 0.00018 0.00071 -0.00613 0.01291 0.00297 143 30 H 1S 0.00002 0.00009 -0.00089 -0.00007 0.00038 144 2S -0.00042 -0.00304 -0.00764 0.01132 0.00345 6 7 8 9 10 O O O O O Eigenvalues -- -11.16666 -11.16361 -11.16183 -11.16059 -11.15924 1 1 C 1S -0.01056 -0.00442 -0.00262 -0.00159 -0.00019 2 2S -0.00287 -0.00116 -0.00056 -0.00025 -0.00001 3 2PX -0.00018 -0.00028 -0.00030 -0.00029 -0.00010 4 2PY 0.00052 0.00016 -0.00007 0.00008 0.00006 5 2PZ -0.00065 -0.00004 -0.00003 -0.00012 0.00003 6 3S 0.00071 0.00069 0.00010 0.00122 -0.00023 7 3PX 0.00043 -0.00040 -0.00003 0.00048 -0.00053 8 3PY -0.00017 -0.00070 0.00034 -0.00177 -0.00051 9 3PZ -0.00070 0.00090 0.00098 -0.00096 -0.00100 10 2 C 1S 0.00058 -0.02728 -0.09807 0.97907 0.05134 11 2S 0.00003 -0.00354 -0.01230 0.09825 0.00456 12 2PX 0.00015 0.00042 -0.00032 0.00045 -0.00038 13 2PY 0.00010 0.00072 0.00013 -0.00078 0.00042 14 2PZ 0.00017 -0.00014 -0.00028 0.00068 0.00003 15 3S -0.00027 0.00820 0.03517 -0.08240 -0.00070 16 3PX -0.00211 -0.00653 0.01682 -0.00090 0.00022 17 3PY -0.00044 -0.00109 -0.00419 0.01530 -0.00078 18 3PZ -0.00062 -0.00156 0.00853 -0.00748 0.00038 19 3 C 1S 0.00419 0.01700 0.00655 -0.00042 0.00671 20 2S 0.00062 -0.00010 0.00102 -0.00426 0.00039 21 2PX 0.00022 -0.00036 -0.00012 -0.00204 -0.00092 22 2PY 0.00018 0.00070 -0.00030 -0.00184 0.00049 23 2PZ 0.00009 -0.00037 0.00007 0.00010 -0.00012 24 3S -0.00178 0.01595 -0.00665 0.03043 -0.00418 25 3PX 0.00112 0.01125 -0.00547 0.02150 0.00304 26 3PY -0.00073 -0.02192 -0.00166 0.01297 -0.00155 27 3PZ -0.00076 0.01099 -0.00144 0.00200 0.00081 28 4 C 1S 0.08416 0.01154 0.00285 0.01054 0.00661 29 2S 0.00523 0.00071 0.00010 0.00015 -0.00015 30 2PX 0.00047 -0.00033 -0.00041 -0.00053 -0.00016 31 2PY 0.00022 0.00009 -0.00052 -0.00018 0.00006 32 2PZ -0.00085 -0.00028 0.00005 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-0.00076 0.00011 53 2S -0.00020 -0.00045 0.01326 0.00326 0.00411 54 10 C 1S -0.00003 -0.04134 -0.02197 -0.05057 -0.11891 55 2S 0.00003 -0.00604 -0.00426 -0.00575 -0.01475 56 2PX 0.00001 0.00120 -0.00013 0.00098 -0.00018 57 2PY -0.00002 0.00079 0.00082 -0.00034 -0.00058 58 2PZ -0.00001 0.00029 -0.00038 0.00049 -0.00017 59 3S -0.00031 0.00616 0.02114 0.00071 0.03265 60 3PX 0.00015 -0.00379 -0.00345 -0.00177 -0.00556 61 3PY -0.00003 0.00029 0.01013 0.00152 -0.01023 62 3PZ 0.00017 -0.00133 -0.00759 0.00039 -0.00446 63 11 H 1S -0.00001 -0.00008 -0.00090 0.00020 -0.00111 64 2S 0.00000 0.00230 -0.00031 0.00154 -0.00123 65 12 H 1S 0.00004 -0.00067 -0.00137 -0.00028 -0.00160 66 2S -0.00005 -0.00106 0.00062 -0.00104 -0.00155 67 13 C 1S -0.00027 -0.02481 -0.07926 -0.06610 0.97589 68 2S 0.00000 -0.00502 -0.01000 -0.00785 0.10376 69 2PX 0.00009 -0.00086 -0.00002 0.00004 -0.00038 70 2PY -0.00003 -0.00042 -0.00144 -0.00045 0.00039 71 2PZ -0.00007 -0.00011 0.00041 0.00013 -0.00008 72 3S -0.00048 0.02333 0.00817 0.01008 -0.09378 73 3PX 0.00010 -0.01337 -0.00085 -0.00271 0.00469 74 3PY 0.00031 0.00055 0.00395 0.00090 -0.00744 75 3PZ -0.00003 -0.00208 -0.00228 -0.00030 -0.00134 76 14 H 1S 0.00002 -0.00092 0.00008 -0.00026 0.00083 77 2S 0.00019 0.00002 0.00200 -0.00053 0.01370 78 15 H 1S 0.00002 -0.00156 -0.00072 -0.00034 0.00112 79 2S 0.00016 0.00037 -0.00184 -0.00109 0.01459 80 16 C 1S -0.00984 0.98588 -0.03647 0.02040 0.01739 81 2S -0.00137 0.10610 -0.00302 0.00254 -0.00038 82 2PX -0.00004 0.00048 -0.00015 0.00014 0.00052 83 2PY 0.00011 0.00006 0.00029 -0.00086 0.00010 84 2PZ -0.00023 0.00017 -0.00002 0.00048 0.00026 85 3S 0.00273 -0.10388 0.00055 -0.00919 0.02031 86 3PX -0.00025 -0.00367 -0.00194 -0.00486 0.01307 87 3PY -0.00044 -0.00901 -0.00095 -0.00273 0.00003 88 3PZ 0.00200 0.00310 -0.00015 -0.00071 0.00039 89 17 H 1S -0.00015 0.00108 0.00003 0.00015 -0.00094 90 2S 0.00037 0.01535 -0.00101 -0.00034 -0.00071 91 18 H 1S 0.00044 0.00112 0.00023 0.00037 -0.00131 92 2S -0.00385 0.01608 -0.00080 0.00051 0.00160 93 19 C 1S 0.00259 0.00962 0.00083 0.00489 0.00305 94 2S 0.00117 -0.00005 -0.00022 -0.00017 -0.00007 95 2PX -0.00009 -0.00018 0.00022 -0.00021 -0.00028 96 2PY -0.00022 0.00036 0.00008 -0.00011 -0.00012 97 2PZ -0.00051 -0.00027 0.00008 -0.00011 -0.00021 98 3S -0.00738 0.00605 0.00327 0.00188 0.00074 99 3PX -0.00131 0.00217 0.00045 0.00062 0.00081 100 3PY -0.00458 0.00027 0.00147 0.00151 0.00146 101 3PZ -0.00146 0.00100 -0.00025 0.00034 0.00057 102 20 H 1S 0.00023 -0.00028 -0.00020 -0.00015 -0.00005 103 2S 0.00053 0.00086 -0.00033 0.00042 0.00068 104 21 H 1S 0.00018 -0.00012 -0.00003 -0.00011 -0.00028 105 2S -0.00080 -0.00301 0.00008 0.00031 0.00129 106 22 C 1S 0.04476 -0.00252 0.00072 -0.00064 -0.00078 107 2S 0.00187 -0.00006 0.00007 0.00005 0.00004 108 2PX 0.00012 0.00009 -0.00002 -0.00005 -0.00002 109 2PY 0.00032 0.00002 0.00000 0.00010 0.00006 110 2PZ 0.00043 0.00009 0.00003 0.00002 0.00002 111 3S 0.01886 -0.00050 -0.00044 -0.00043 -0.00045 112 3PX 0.00531 -0.00092 -0.00005 -0.00011 -0.00028 113 3PY 0.01011 0.00044 -0.00024 -0.00050 -0.00040 114 3PZ 0.00530 0.00008 0.00011 0.00025 0.00006 115 23 H 1S -0.00113 0.00017 -0.00002 -0.00001 0.00000 116 2S 0.00156 0.00014 0.00001 -0.00024 -0.00014 117 24 H 1S -0.00156 -0.00003 0.00005 0.00008 0.00001 118 2S 0.00162 -0.00037 -0.00002 0.00000 -0.00001 119 25 C 1S 0.98257 0.00881 0.00211 -0.00092 0.00005 120 2S 0.10377 0.00055 0.00009 -0.00013 -0.00001 121 2PX 0.00033 0.00000 -0.00001 0.00007 0.00000 122 2PY -0.00009 -0.00004 0.00000 0.00002 -0.00002 123 2PZ -0.00026 -0.00026 0.00006 -0.00010 -0.00005 124 3S -0.08846 0.00186 0.00031 0.00073 0.00031 125 3PX -0.00151 0.00078 0.00006 -0.00020 -0.00021 126 3PY 0.00101 -0.00013 0.00012 0.00010 -0.00005 127 3PZ 0.00496 0.00119 -0.00061 0.00039 0.00009 128 26 H 1S 0.00064 0.00038 -0.00010 0.00008 0.00001 129 2S 0.01719 -0.00298 0.00035 -0.00036 0.00000 130 27 H 1S 0.00058 -0.00020 0.00002 -0.00010 -0.00005 131 2S 0.01411 -0.00027 0.00017 -0.00025 -0.00012 132 28 C 1S 0.03452 0.00086 0.00016 -0.00403 0.00069 133 2S 0.00091 0.00013 0.00010 -0.00007 -0.00001 134 2PX -0.00005 -0.00006 -0.00002 -0.00005 -0.00005 135 2PY -0.00074 0.00001 -0.00005 0.00015 0.00001 136 2PZ 0.00064 0.00008 -0.00003 0.00026 0.00001 137 3S 0.01710 -0.00077 -0.00066 -0.00134 0.00057 138 3PX -0.00320 0.00017 0.00009 -0.00058 0.00025 139 3PY -0.00995 0.00028 0.00071 -0.00070 -0.00013 140 3PZ 0.00318 0.00013 0.00068 -0.00168 -0.00051 141 29 H 1S -0.00139 0.00004 0.00001 0.00011 -0.00001 142 2S 0.00065 0.00009 -0.00020 0.00031 0.00011 143 30 H 1S -0.00109 0.00004 0.00024 -0.00070 -0.00015 144 2S 0.00101 -0.00002 -0.00080 0.00313 0.00025 11 12 13 14 15 O O O O O Eigenvalues -- -11.15854 -11.14931 -1.14990 -1.11014 -1.02729 1 1 C 1S -0.00171 0.98747 -0.08753 0.06584 0.00626 2 2S -0.00038 0.10351 0.09342 -0.06775 -0.00522 3 2PX 0.00001 -0.00091 0.02441 -0.00330 -0.03300 4 2PY 0.00005 -0.00245 -0.05432 0.03430 0.02710 5 2PZ 0.00001 0.00165 0.01868 -0.01890 0.02809 6 3S 0.00216 -0.09404 0.15998 -0.14143 -0.00383 7 3PX -0.00023 0.00013 -0.01245 0.00883 0.00208 8 3PY -0.00135 0.01736 -0.01214 0.02235 -0.00683 9 3PZ -0.00065 -0.01093 0.00911 -0.00659 0.00087 10 2 C 1S 0.05352 0.00142 -0.06799 -0.07067 0.06316 11 2S 0.00477 0.00019 0.07749 0.07840 -0.06815 12 2PX -0.00078 0.00060 -0.02027 0.01629 0.06568 13 2PY 0.00025 0.00019 -0.03867 -0.03161 0.04494 14 2PZ -0.00064 -0.00023 0.01083 0.01836 0.00589 15 3S -0.00694 -0.00195 0.10680 0.13561 -0.13560 16 3PX 0.00161 -0.00062 0.01282 -0.00053 -0.00862 17 3PY 0.00216 -0.00247 0.00918 -0.01564 0.00110 18 3PZ 0.00007 0.00250 0.00531 0.00332 -0.00589 19 3 C 1S 0.00609 0.00675 -0.09829 -0.05313 0.10460 20 2S 0.00011 -0.00036 0.10729 0.05716 -0.11050 21 2PX -0.00074 0.00084 -0.00731 0.06117 0.00931 22 2PY -0.00009 -0.00065 0.01859 0.00867 -0.03957 23 2PZ -0.00050 0.00055 -0.00475 0.00967 0.02052 24 3S 0.00093 0.00096 0.19597 0.11033 -0.24049 25 3PX 0.00527 -0.00514 0.00421 -0.02109 0.00227 26 3PY 0.00181 0.00153 0.02369 0.00646 -0.01871 27 3PZ 0.00139 -0.00442 -0.01491 -0.00616 0.01634 28 4 C 1S 0.00445 -0.00727 -0.11370 0.05144 0.06782 29 2S -0.00006 -0.00294 0.11932 -0.05273 -0.06337 30 2PX -0.00029 0.00085 -0.01499 0.05620 -0.04787 31 2PY 0.00011 -0.00105 0.02053 -0.01430 -0.01091 32 2PZ -0.00005 0.00021 0.03264 -0.01194 -0.01047 33 3S 0.00215 0.02647 0.22710 -0.11637 -0.17933 34 3PX 0.00425 -0.01440 -0.02089 -0.01515 0.00617 35 3PY -0.00122 0.01386 0.00321 -0.00414 -0.00734 36 3PZ 0.00091 0.00396 0.02680 -0.01657 -0.02052 37 5 H 1S -0.00020 0.00122 0.03657 -0.03161 0.00490 38 2S -0.00026 0.01388 -0.00985 0.00303 0.00575 39 6 H 1S -0.00027 -0.00042 0.02925 0.02533 -0.03439 40 2S 0.00189 0.00357 -0.00364 -0.00125 -0.00829 41 7 C 1S 0.03713 0.00282 -0.04147 -0.08260 -0.04441 42 2S 0.00132 -0.00002 0.04147 0.07989 0.04321 43 2PX 0.00013 0.00006 -0.01637 -0.01632 0.02948 44 2PY -0.00034 0.00015 -0.01354 -0.02713 -0.02264 45 2PZ 0.00025 0.00014 0.00115 0.00847 0.02546 46 3S 0.01985 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-0.00010 -0.00183 -0.00353 -0.00020 67 13 C 1S 0.11160 -0.00003 -0.04001 -0.08337 -0.07409 68 2S 0.00974 0.00007 0.04124 0.08180 0.06869 69 2PX 0.00014 0.00008 -0.01411 -0.01398 0.01985 70 2PY 0.00066 0.00002 0.01428 0.02858 0.02541 71 2PZ 0.00011 -0.00005 -0.00073 0.00284 0.01316 72 3S 0.01115 -0.00059 0.08420 0.19042 0.19985 73 3PX 0.00471 0.00046 0.00178 -0.00491 -0.00830 74 3PY 0.01021 -0.00024 -0.00205 0.00387 0.00242 75 3PZ 0.00352 0.00041 0.00097 0.00179 0.00181 76 14 H 1S -0.00101 -0.00006 0.01501 0.03407 0.03761 77 2S 0.00177 0.00000 -0.00659 -0.00551 0.00209 78 15 H 1S -0.00127 0.00011 0.01855 0.03935 0.03700 79 2S 0.00201 0.00002 -0.00314 -0.00299 0.00012 80 16 C 1S 0.04356 0.00402 -0.05731 -0.07010 0.01156 81 2S 0.00280 -0.00036 0.05548 0.06701 -0.00734 82 2PX -0.00074 -0.00005 -0.00098 0.02559 0.04376 83 2PY -0.00074 0.00003 0.02400 0.02002 -0.02469 84 2PZ -0.00060 0.00012 -0.01040 -0.00288 0.02066 85 3S 0.00020 0.00416 0.14093 0.17657 -0.05378 86 3PX 0.00187 -0.00011 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-0.000115 0.000001 -0.000044 19 20 21 22 23 24 1 C -0.143896 0.004494 0.006399 -0.077324 0.001783 0.004749 2 C 0.002833 -0.000059 0.000028 0.000072 -0.000004 -0.000001 3 C -0.061645 0.002578 -0.000215 0.003943 -0.000093 -0.000041 4 C 0.255569 -0.044470 -0.036818 -0.104789 0.004473 0.004226 5 H -0.007940 0.002863 0.000408 -0.003863 0.000078 0.000645 6 H 0.000316 -0.000008 -0.000009 0.000011 0.000000 0.000000 7 C -0.000032 0.000000 -0.000003 0.000002 0.000000 0.000000 8 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000025 0.000000 0.000020 -0.000008 0.000000 0.000000 14 H -0.000001 0.000000 0.000002 0.000000 0.000000 0.000000 15 H 0.000003 0.000000 -0.000007 0.000000 0.000000 0.000000 16 C -0.007451 0.000055 -0.000534 0.000639 0.000080 -0.000002 17 H -0.000311 -0.000005 0.002284 -0.000112 -0.000012 0.000002 18 H -0.000028 -0.000001 -0.000040 -0.000078 0.000069 0.000006 19 C 5.480409 0.380797 0.378490 0.270260 -0.037008 -0.043656 20 H 0.380797 0.478891 -0.018233 -0.041826 0.001643 -0.003637 21 H 0.378490 -0.018233 0.492934 -0.042903 -0.001543 0.002280 22 C 0.270260 -0.041826 -0.042903 5.497788 0.378193 0.377283 23 H -0.037008 0.001643 -0.001543 0.378193 0.506461 -0.024923 24 H -0.043656 -0.003637 0.002280 0.377283 -0.024923 0.518855 25 C -0.042873 0.001853 0.001445 0.278206 -0.039968 -0.048579 26 H 0.000018 -0.000024 0.000159 -0.049597 -0.002164 0.003264 27 H 0.002167 -0.000022 -0.000017 -0.040257 0.000604 -0.001754 28 C 0.013163 -0.000120 -0.000494 -0.041328 0.002078 -0.000247 29 H -0.000386 0.000007 0.000005 0.001377 -0.000024 0.000356 30 H -0.000039 0.000004 0.000007 0.001856 -0.000022 -0.000014 25 26 27 28 29 30 1 C -0.116054 0.003142 0.005099 0.236247 -0.037461 -0.035246 2 C 0.001019 -0.000189 -0.000007 -0.000228 -0.000015 0.000533 3 C 0.000809 -0.000517 -0.000035 -0.014123 0.000238 0.003391 4 C -0.069263 0.004779 0.001339 -0.125264 0.005627 0.001846 5 H 0.000894 0.000012 -0.000051 -0.065170 -0.001633 0.002629 6 H 0.000101 -0.000006 -0.000001 0.000320 -0.000019 -0.000140 7 C 0.000000 -0.000011 0.000000 0.000048 -0.000001 -0.000022 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H -0.000001 0.000001 0.000000 0.000015 0.000000 0.000013 10 C -0.000001 0.000003 0.000000 -0.000007 0.000000 0.000011 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000024 0.000000 0.000000 0.000000 0.000014 13 C 0.000011 0.000007 0.000000 -0.000004 0.000000 0.000005 14 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.000969 0.000123 0.000003 0.000083 0.000001 -0.000115 17 H 0.000062 -0.000002 -0.000001 -0.000007 0.000000 0.000001 18 H 0.000181 0.002444 0.000011 0.000092 -0.000002 -0.000044 19 C -0.042873 0.000018 0.002167 0.013163 -0.000386 -0.000039 20 H 0.001853 -0.000024 -0.000022 -0.000120 0.000007 0.000004 21 H 0.001445 0.000159 -0.000017 -0.000494 0.000005 0.000007 22 C 0.278206 -0.049597 -0.040257 -0.041328 0.001377 0.001856 23 H -0.039968 -0.002164 0.000604 0.002078 -0.000024 -0.000022 24 H -0.048579 0.003264 -0.001754 -0.000247 0.000356 -0.000014 25 C 5.512060 0.375224 0.378362 0.267006 -0.043842 -0.037778 26 H 0.375224 0.512840 -0.024691 -0.044683 0.002457 -0.003491 27 H 0.378362 -0.024691 0.505574 -0.035039 -0.002015 0.001085 28 C 0.267006 -0.044683 -0.035039 5.484153 0.380406 0.380792 29 H -0.043842 0.002457 -0.002015 0.380406 0.505036 -0.020804 30 H -0.037778 -0.003491 0.001085 0.380792 -0.020804 0.471563 Mulliken charges: 1 1 C -0.226116 2 C -0.176361 3 C -0.052027 4 C -0.030911 5 H 0.196377 6 H 0.237606 7 C -0.451477 8 H 0.220727 9 H 0.218241 10 C -0.411819 11 H 0.209016 12 H 0.208231 13 C -0.409303 14 H 0.208010 15 H 0.213013 16 C -0.442282 17 H 0.223762 18 H 0.218988 19 C -0.438783 20 H 0.235218 21 H 0.216353 22 C -0.407545 23 H 0.210299 24 H 0.211189 25 C -0.417906 26 H 0.220879 27 H 0.209647 28 C -0.437687 29 H 0.210693 30 H 0.233966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029739 2 C 0.061245 3 C -0.052027 4 C -0.030911 7 C -0.012509 10 C 0.005429 13 C 0.011720 16 C 0.000468 19 C 0.012788 22 C 0.013943 25 C 0.012620 28 C 0.006972 APT charges: 1 1 C -0.191098 2 C -0.043696 3 C -0.049400 4 C -0.049644 5 H -0.017510 6 H 0.025455 7 C 0.094757 8 H -0.051181 9 H -0.036986 10 C 0.063325 11 H -0.038727 12 H -0.024397 13 C 0.089521 14 H -0.040989 15 H -0.028729 16 C 0.070851 17 H -0.010056 18 H -0.025819 19 C 0.170338 20 H -0.007201 21 H -0.025152 22 C 0.067114 23 H -0.025605 24 H -0.030341 25 C 0.029383 26 H -0.029614 27 H -0.033414 28 C 0.194191 29 H -0.036650 30 H -0.008728 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.208608 2 C -0.018241 3 C -0.049400 4 C -0.049644 7 C 0.006590 10 C 0.000201 13 C 0.019803 16 C 0.034976 19 C 0.137985 22 C 0.011168 25 C -0.033645 28 C 0.148813 Electronic spatial extent (au): = 2246.9822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0090 Y= -0.8452 Z= 1.0739 Tot= 1.3666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.6922 YY= -75.9446 ZZ= -78.9956 XY= 1.2129 XZ= -0.1270 YZ= 1.2287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1853 YY= -0.0672 ZZ= -3.1181 XY= 1.2129 XZ= -0.1270 YZ= 1.2287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5294 YYY= -3.6984 ZZZ= 7.4746 XYY= 3.2169 XXY= 1.9659 XXZ= -1.3499 XZZ= -0.1475 YZZ= -2.6679 YYZ= 2.2371 XYZ= -3.3593 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2054.5962 YYYY= -640.8458 ZZZZ= -408.1874 XXXY= -4.0252 XXXZ= 4.1371 YYYX= 7.1626 YYYZ= 4.5207 ZZZX= -1.5927 ZZZY= 4.3315 XXYY= -456.3356 XXZZ= -410.6508 YYZZ= -173.6397 XXYZ= 3.9703 YYXZ= -3.4364 ZZXY= 3.5107 N-N= 7.222471391417D+02 E-N=-2.519072058634D+03 KE= 4.615658854069D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.174008 15.883021 2 O -11.171066 15.880264 3 O -11.169459 15.877977 4 O -11.169207 15.880000 5 O -11.169141 15.885114 6 O -11.166663 15.881071 7 O -11.163610 15.882726 8 O -11.161830 15.881789 9 O -11.160587 15.873653 10 O -11.159240 15.881300 11 O -11.158540 15.879030 12 O -11.149311 15.878271 13 O -1.149900 1.358389 14 O -1.110139 1.327056 15 O -1.027291 1.444731 16 O -1.007209 1.380485 17 O -0.992113 1.385645 18 O -0.975442 1.505290 19 O -0.863462 1.381720 20 O -0.834688 1.345844 21 O -0.830594 1.412716 22 O -0.797308 1.338487 23 O -0.734520 1.281458 24 O -0.688513 1.017095 25 O -0.648361 0.919680 26 O -0.630815 1.014435 27 O -0.613156 1.045520 28 O -0.609357 1.074574 29 O -0.600301 1.067327 30 O -0.587988 0.961147 31 O -0.566917 1.095034 32 O -0.554818 1.208969 33 O -0.533563 1.161026 34 O -0.529119 1.055836 35 O -0.517028 1.201512 36 O -0.500107 1.138985 37 O -0.491232 1.213661 38 O -0.465908 1.141138 39 O -0.461792 1.198767 40 O -0.459164 1.257926 41 O -0.452220 1.228247 42 O -0.436156 1.359105 43 O -0.426130 1.356078 44 O -0.363755 1.117623 45 O -0.264041 1.223222 46 V 0.105750 1.214363 47 V 0.229321 1.202259 48 V 0.246714 0.951618 49 V 0.269126 0.903821 50 V 0.280558 0.894144 51 V 0.292991 0.944805 52 V 0.315642 0.985321 53 V 0.321738 1.048568 54 V 0.327126 0.972346 55 V 0.337893 1.277964 56 V 0.341811 1.322341 57 V 0.345173 1.035164 58 V 0.350591 1.159123 59 V 0.356696 1.138908 60 V 0.362544 1.127192 61 V 0.365573 1.100004 62 V 0.380996 1.286627 63 V 0.383096 1.157478 64 V 0.403320 1.147133 65 V 0.413366 1.411166 66 V 0.422270 1.480545 67 V 0.429301 1.255703 68 V 0.444874 1.413344 69 V 0.453205 1.394484 70 V 0.463645 1.511755 71 V 0.471650 1.425063 72 V 0.480359 1.359133 73 V 0.504729 1.784623 74 V 0.555290 1.878624 75 V 0.573459 1.989071 76 V 0.613402 1.715163 77 V 0.648611 1.771049 78 V 0.718552 1.756098 79 V 0.875313 2.076488 80 V 0.885877 2.109487 81 V 0.905855 2.016501 82 V 0.948709 2.325746 83 V 0.979757 2.396689 84 V 0.992452 2.238518 85 V 1.003804 2.519765 86 V 1.015469 2.738397 87 V 1.019119 2.659056 88 V 1.024637 2.526968 89 V 1.043980 2.776666 90 V 1.046833 2.860709 91 V 1.055630 2.883158 92 V 1.060155 2.726568 93 V 1.066723 2.839995 94 V 1.077689 2.783260 95 V 1.090493 2.719381 96 V 1.103450 2.753333 97 V 1.115952 2.738564 98 V 1.133920 2.952327 99 V 1.141821 2.872141 100 V 1.171506 2.688209 101 V 1.195557 2.725754 102 V 1.217476 2.879038 103 V 1.221990 2.946413 104 V 1.236976 2.685224 105 V 1.272304 2.995435 106 V 1.288653 2.883735 107 V 1.301559 3.066571 108 V 1.307621 3.100438 109 V 1.314870 2.972821 110 V 1.338972 3.060095 111 V 1.343083 2.890316 112 V 1.354011 3.153052 113 V 1.357362 3.061309 114 V 1.366250 3.109416 115 V 1.383113 3.021322 116 V 1.392708 2.971042 117 V 1.410486 3.079886 118 V 1.421151 3.065020 119 V 1.428078 2.959257 120 V 1.432979 3.072896 121 V 1.444636 2.969296 122 V 1.454804 2.996223 123 V 1.462998 2.994759 124 V 1.479441 3.157331 125 V 1.490583 3.098807 126 V 1.525270 3.021816 127 V 1.559806 2.687641 128 V 1.614172 2.695631 129 V 1.657981 2.946602 130 V 1.666914 2.832333 131 V 1.730547 3.180506 132 V 1.792364 3.125502 133 V 1.840482 3.121327 134 V 1.966476 3.259260 135 V 2.036242 3.356551 136 V 2.107240 3.416713 137 V 2.154559 3.360321 138 V 2.340153 3.594060 139 V 2.388072 3.503722 140 V 2.419351 3.636002 141 V 2.609945 3.691737 142 V 2.623669 3.564812 143 V 2.660133 3.627254 144 V 2.883090 3.807572 Total kinetic energy from orbitals= 4.615658854069D+02 Exact polarizability: 141.116 0.774 111.554 -1.029 -0.179 88.587 Approx polarizability: 111.206 -0.112 106.808 0.395 -0.932 85.227 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 --- -2.0315 -1.0019 -0.3287 -0.0009 -0.0008 -0.0008 Low frequencies --- 61.6359 80.8703 116.3613 Diagonal vibrational polarizability: 6.7791830 6.3937108 5.1113215 Diagonal vibrational hyperpolarizability: 10.2844886 19.8791552 -40.8615515 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 -- 61.6358 80.8703 116.3613 Red. masses -- 2.9578 2.9862 2.5244 Frc consts -- 0.0066 0.0115 0.0201 IR Inten -- 0.3728 0.0858 0.0284 Raman Activ -- 1.3327 0.8138 0.3749 Depolar (P) -- 0.6819 0.4585 0.7056 Depolar (U) -- 0.8109 0.6287 0.8274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.08 -0.01 0.03 0.03 0.06 -0.02 0.05 2 6 -0.05 0.02 0.08 0.00 -0.01 -0.11 -0.01 -0.03 -0.05 3 6 -0.01 -0.02 -0.03 -0.02 0.01 -0.10 0.03 -0.06 -0.05 4 6 -0.01 -0.04 -0.04 -0.03 0.04 -0.07 0.01 -0.05 0.03 5 1 -0.02 -0.07 -0.06 -0.03 0.07 0.08 0.04 0.02 0.08 6 1 -0.06 0.05 0.14 0.03 -0.02 -0.13 -0.05 -0.04 -0.03 7 6 -0.07 0.04 0.16 -0.01 -0.03 -0.05 -0.03 0.03 -0.02 8 1 -0.03 0.16 0.20 0.04 -0.18 -0.01 0.01 0.00 0.01 9 1 -0.15 0.00 0.27 0.01 0.02 -0.16 -0.07 0.06 -0.06 10 6 -0.08 -0.04 0.07 -0.15 0.06 0.10 -0.05 0.08 0.05 11 1 -0.08 -0.01 0.13 -0.17 0.07 0.25 -0.07 0.15 0.16 12 1 -0.14 -0.16 0.06 -0.28 0.16 0.02 -0.16 0.08 0.00 13 6 0.02 -0.01 -0.10 -0.08 0.02 0.16 0.08 0.04 0.02 14 1 0.03 -0.06 -0.17 -0.17 0.07 0.27 0.08 0.07 0.05 15 1 0.07 0.12 -0.09 0.06 -0.07 0.23 0.18 0.07 0.06 16 6 0.02 -0.07 -0.17 -0.07 0.00 -0.05 0.09 -0.07 -0.12 17 1 0.10 0.00 -0.30 0.02 0.01 -0.11 0.20 -0.03 -0.22 18 1 -0.02 -0.22 -0.21 -0.20 -0.03 -0.12 0.01 -0.19 -0.17 19 6 -0.01 -0.04 0.07 -0.02 0.04 -0.07 -0.04 -0.03 0.06 20 1 -0.06 -0.08 0.11 -0.10 0.10 0.01 0.05 -0.12 -0.02 21 1 -0.01 -0.04 0.09 -0.03 0.04 -0.18 -0.03 -0.03 0.22 22 6 0.07 0.03 0.11 0.12 -0.04 0.03 -0.18 0.11 -0.05 23 1 0.13 0.06 0.17 0.21 -0.07 0.00 -0.44 0.10 -0.07 24 1 0.05 -0.01 0.17 0.08 -0.08 0.15 -0.10 0.32 -0.18 25 6 0.12 0.10 0.00 0.16 -0.06 0.03 -0.06 -0.01 0.01 26 1 0.18 0.16 -0.06 0.19 -0.06 -0.03 -0.10 -0.14 0.01 27 1 0.19 0.11 0.07 0.20 -0.09 0.08 -0.05 0.05 0.01 28 6 0.00 0.06 -0.11 0.10 -0.03 0.06 0.11 -0.03 0.06 29 1 -0.05 0.02 -0.15 0.11 -0.04 0.15 0.19 0.06 0.08 30 1 -0.02 0.17 -0.16 0.13 -0.04 0.00 0.15 -0.15 0.06 4 5 6 A A A Frequencies -- 165.5846 200.9812 266.6153 Red. masses -- 2.3964 1.7159 2.5145 Frc consts -- 0.0387 0.0408 0.1053 IR Inten -- 0.2086 0.8463 1.1974 Raman Activ -- 2.0009 0.8446 1.9459 Depolar (P) -- 0.4467 0.4086 0.7288 Depolar (U) -- 0.6175 0.5801 0.8431 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 -0.02 0.01 -0.02 0.09 0.06 -0.01 2 6 -0.06 -0.04 -0.01 -0.01 0.01 0.05 -0.08 -0.07 0.08 3 6 -0.04 -0.05 0.01 -0.01 0.01 0.04 -0.02 -0.11 0.08 4 6 -0.02 -0.04 -0.05 0.00 0.01 0.02 0.00 -0.02 0.04 5 1 0.04 0.09 -0.01 0.00 -0.02 -0.06 0.13 0.15 -0.10 6 1 -0.05 -0.09 -0.10 -0.02 0.03 0.08 -0.16 -0.09 0.10 7 6 -0.10 0.07 0.08 0.03 -0.03 -0.04 -0.07 0.01 -0.05 8 1 -0.06 0.28 0.11 -0.03 -0.12 -0.08 -0.14 -0.02 -0.11 9 1 -0.26 0.04 0.21 0.11 -0.01 -0.11 -0.06 0.04 -0.12 10 6 0.01 0.01 -0.03 0.03 0.00 -0.01 0.04 0.07 -0.03 11 1 0.03 0.02 -0.14 0.03 -0.01 -0.02 0.05 0.13 -0.07 12 1 0.11 -0.07 0.04 0.04 0.05 -0.01 0.07 0.09 -0.01 13 6 -0.03 0.03 -0.05 0.01 -0.01 0.04 0.10 0.01 0.05 14 1 0.07 0.00 -0.13 -0.02 0.01 0.08 0.14 0.07 0.10 15 1 -0.16 0.08 -0.11 0.04 -0.06 0.06 0.13 -0.02 0.06 16 6 -0.04 0.03 0.16 0.01 -0.01 0.00 0.08 -0.12 0.01 17 1 -0.14 -0.07 0.35 0.04 0.02 -0.05 0.15 -0.11 -0.06 18 1 0.10 0.21 0.24 -0.02 -0.06 -0.02 0.07 -0.22 -0.01 19 6 -0.06 -0.01 -0.04 0.00 0.00 0.02 -0.12 0.10 -0.11 20 1 -0.06 0.00 -0.04 0.05 -0.06 -0.03 -0.19 0.38 -0.04 21 1 -0.08 -0.03 -0.04 0.02 0.01 0.10 -0.26 0.02 -0.34 22 6 -0.03 0.05 -0.04 -0.06 0.07 -0.04 0.03 -0.02 0.01 23 1 -0.16 0.03 -0.07 -0.27 0.05 -0.08 0.26 -0.03 0.00 24 1 0.00 0.21 -0.03 0.00 0.29 -0.08 -0.05 -0.18 0.16 25 6 0.14 -0.04 -0.02 0.15 -0.06 -0.02 -0.01 0.03 -0.02 26 1 0.16 -0.13 -0.13 0.31 -0.07 -0.33 0.01 0.06 -0.03 27 1 0.23 -0.03 0.06 0.37 -0.18 0.22 0.00 0.01 -0.01 28 6 0.15 -0.04 0.00 -0.13 0.00 0.00 -0.03 0.04 -0.01 29 1 0.17 -0.02 0.06 -0.30 -0.18 -0.06 -0.08 -0.01 -0.09 30 1 0.18 -0.07 -0.04 -0.24 0.22 0.03 -0.10 0.10 0.08 7 8 9 A A A Frequencies -- 284.8871 325.1391 369.3214 Red. masses -- 2.2456 2.1380 2.6372 Frc consts -- 0.1074 0.1332 0.2119 IR Inten -- 0.5727 3.8044 3.1465 Raman Activ -- 2.4488 1.4906 0.8322 Depolar (P) -- 0.3423 0.1929 0.7249 Depolar (U) -- 0.5100 0.3235 0.8405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 -0.04 -0.03 0.03 -0.10 -0.08 -0.03 2 6 -0.10 0.09 0.18 0.05 -0.01 -0.08 0.04 0.05 0.08 3 6 -0.05 0.04 0.04 0.03 0.00 -0.13 0.00 0.05 -0.03 4 6 -0.03 -0.01 -0.03 -0.01 0.00 -0.05 -0.05 -0.03 -0.07 5 1 -0.05 0.01 0.01 -0.06 -0.07 0.06 -0.12 -0.09 0.03 6 1 -0.15 0.15 0.30 0.09 0.01 -0.09 0.09 0.12 0.15 7 6 -0.03 0.00 -0.03 0.00 0.06 0.09 0.12 -0.07 0.01 8 1 -0.19 -0.08 -0.16 0.09 0.35 0.15 0.05 -0.32 -0.04 9 1 0.15 0.00 -0.09 -0.20 0.00 0.29 0.31 -0.01 -0.17 10 6 0.08 0.01 -0.07 0.14 -0.02 -0.03 0.06 0.00 0.10 11 1 0.11 -0.05 -0.27 0.18 -0.06 -0.27 0.04 0.00 0.20 12 1 0.26 0.08 0.01 0.38 -0.01 0.09 -0.04 0.00 0.05 13 6 -0.04 -0.02 0.10 0.01 -0.04 0.12 0.07 0.06 -0.04 14 1 -0.15 0.05 0.25 -0.13 0.04 0.30 0.08 -0.03 -0.17 15 1 0.03 -0.22 0.16 0.11 -0.26 0.20 0.04 0.21 -0.07 16 6 -0.04 0.00 -0.05 0.01 0.02 -0.06 0.06 0.08 0.02 17 1 0.05 0.05 -0.17 0.07 0.01 -0.07 0.00 0.03 0.12 18 1 -0.15 -0.12 -0.12 -0.11 0.04 -0.11 0.12 0.18 0.06 19 6 0.03 -0.05 0.00 -0.09 0.02 0.00 -0.19 0.01 -0.03 20 1 0.04 -0.14 -0.01 -0.12 0.07 0.02 -0.24 0.17 0.02 21 1 0.09 -0.02 0.07 -0.13 0.00 -0.05 -0.30 -0.05 -0.15 22 6 0.01 0.00 -0.02 -0.04 0.00 0.04 -0.09 -0.02 0.05 23 1 -0.04 0.01 -0.01 0.00 0.00 0.03 0.00 -0.02 0.05 24 1 0.03 0.04 -0.06 -0.06 -0.03 0.09 -0.13 -0.06 0.16 25 6 0.01 0.00 -0.02 -0.02 0.00 0.02 0.01 -0.02 -0.01 26 1 -0.05 -0.03 0.08 0.01 0.00 -0.03 0.03 -0.05 -0.07 27 1 -0.05 0.07 -0.09 0.02 -0.01 0.06 0.08 0.04 0.05 28 6 0.14 -0.02 -0.03 -0.05 0.00 0.01 0.04 -0.04 -0.05 29 1 0.26 0.09 0.08 -0.08 -0.02 -0.01 0.13 0.04 0.04 30 1 0.24 -0.17 -0.12 -0.06 0.03 0.01 0.14 -0.14 -0.16 10 11 12 A A A Frequencies -- 455.3514 475.4054 516.7638 Red. masses -- 3.3330 2.5355 3.3501 Frc consts -- 0.4072 0.3376 0.5271 IR Inten -- 0.8990 6.4040 11.2385 Raman Activ -- 1.2972 6.0277 7.5936 Depolar (P) -- 0.6833 0.5624 0.5950 Depolar (U) -- 0.8119 0.7199 0.7461 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.05 -0.03 0.03 0.06 -0.11 0.10 0.22 -0.18 2 6 -0.01 0.16 0.05 0.09 -0.06 -0.07 -0.06 0.00 -0.01 3 6 0.12 0.05 -0.04 -0.04 0.06 0.19 -0.06 -0.01 -0.11 4 6 0.15 -0.11 0.03 -0.01 0.00 0.08 -0.06 0.05 -0.08 5 1 0.26 -0.01 -0.12 0.06 0.11 -0.19 0.15 0.38 -0.31 6 1 -0.08 0.16 0.10 0.15 -0.14 -0.25 -0.01 0.05 0.03 7 6 0.02 0.08 -0.03 0.08 0.04 0.01 -0.06 -0.09 0.02 8 1 -0.03 0.06 -0.06 0.15 0.12 0.06 -0.09 -0.19 0.00 9 1 0.15 0.03 0.04 -0.06 0.04 0.05 0.00 -0.05 -0.08 10 6 -0.12 -0.02 -0.08 0.05 0.03 0.01 0.05 -0.03 0.06 11 1 -0.14 -0.05 0.04 0.06 -0.09 -0.08 0.07 0.05 -0.03 12 1 -0.21 0.00 -0.13 0.14 0.08 0.04 0.11 -0.06 0.10 13 6 -0.09 -0.07 -0.01 -0.09 0.08 -0.01 0.07 0.01 0.01 14 1 -0.14 0.01 0.12 -0.03 0.03 -0.11 0.00 -0.04 -0.02 15 1 -0.05 -0.21 0.03 -0.14 0.16 -0.05 0.10 0.04 0.02 16 6 -0.04 0.05 -0.02 -0.08 -0.02 -0.03 0.05 0.06 -0.02 17 1 -0.19 0.06 0.05 0.07 0.19 -0.40 0.04 -0.04 0.13 18 1 -0.06 0.21 0.00 -0.18 -0.43 -0.14 0.09 0.19 0.02 19 6 -0.07 0.02 0.05 -0.03 0.02 0.06 0.01 0.03 0.11 20 1 -0.07 0.31 0.06 -0.02 0.11 0.05 -0.03 -0.20 0.13 21 1 -0.30 -0.11 -0.09 -0.09 -0.01 0.01 0.14 0.10 0.23 22 6 -0.07 -0.02 0.07 -0.05 -0.05 0.05 0.01 0.00 0.09 23 1 0.00 -0.03 0.05 0.01 -0.06 0.03 -0.05 -0.05 0.00 24 1 -0.08 -0.06 0.11 -0.07 -0.09 0.07 0.03 0.06 0.05 25 6 -0.02 -0.04 0.01 0.00 -0.06 -0.03 -0.04 -0.09 0.07 26 1 -0.02 -0.06 -0.01 0.01 -0.09 -0.07 -0.13 -0.08 0.25 27 1 0.02 0.03 0.04 0.06 0.00 0.02 -0.14 0.03 -0.06 28 6 0.00 -0.09 -0.03 0.03 -0.07 -0.06 -0.03 -0.15 0.00 29 1 -0.10 -0.17 -0.22 0.09 -0.03 0.02 -0.10 -0.22 0.00 30 1 -0.14 0.04 0.14 0.08 -0.15 -0.08 -0.13 -0.06 0.11 13 14 15 A A A Frequencies -- 520.5842 547.7597 599.4916 Red. masses -- 2.6391 2.2668 3.0240 Frc consts -- 0.4214 0.4007 0.6403 IR Inten -- 3.2671 0.7188 3.9651 Raman Activ -- 2.6481 1.4928 2.2389 Depolar (P) -- 0.6303 0.7442 0.5339 Depolar (U) -- 0.7732 0.8533 0.6962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.05 -0.10 -0.07 -0.06 -0.09 0.07 -0.06 2 6 -0.03 0.07 -0.08 0.02 0.00 -0.01 0.09 -0.06 0.12 3 6 -0.01 0.10 0.09 0.01 0.03 0.09 0.07 -0.11 -0.08 4 6 -0.05 0.04 0.10 0.03 0.02 -0.05 -0.01 0.11 -0.07 5 1 -0.08 0.03 -0.04 -0.07 -0.12 -0.12 -0.11 -0.02 -0.02 6 1 -0.01 0.05 -0.13 0.01 -0.03 -0.06 -0.07 0.01 0.33 7 6 -0.06 -0.01 -0.01 0.01 0.03 -0.01 0.12 0.13 -0.02 8 1 0.02 0.15 0.05 0.04 0.12 0.01 0.10 0.26 -0.04 9 1 -0.12 -0.08 0.17 -0.05 0.00 0.07 0.02 0.09 0.08 10 6 -0.07 -0.07 -0.05 -0.03 0.00 -0.04 -0.05 0.07 -0.08 11 1 -0.10 0.12 0.17 -0.05 0.04 0.08 -0.09 -0.02 0.17 12 1 -0.27 -0.15 -0.13 -0.13 -0.01 -0.08 -0.23 0.12 -0.18 13 6 0.14 -0.15 0.02 0.04 -0.05 0.00 -0.03 -0.02 -0.01 14 1 -0.01 -0.04 0.24 0.04 0.01 0.07 0.09 0.10 0.08 15 1 0.26 -0.36 0.11 0.05 -0.11 0.02 -0.06 -0.10 -0.01 16 6 0.12 0.04 0.02 0.02 -0.04 0.02 -0.04 -0.17 0.05 17 1 -0.03 0.08 0.04 -0.01 0.02 -0.05 -0.05 -0.29 0.23 18 1 0.22 0.05 0.06 0.04 -0.12 0.02 0.00 0.05 0.10 19 6 -0.01 0.02 0.04 0.01 0.07 -0.06 0.01 0.08 0.08 20 1 0.04 0.05 -0.01 -0.08 0.23 0.02 0.04 -0.12 0.06 21 1 0.01 0.03 0.02 -0.10 0.00 -0.19 0.13 0.15 0.20 22 6 -0.05 -0.06 0.00 0.08 0.12 0.02 -0.05 -0.02 0.04 23 1 0.08 -0.04 0.02 -0.25 0.04 -0.11 0.09 -0.03 0.01 24 1 -0.08 -0.17 0.04 0.17 0.42 -0.08 -0.08 -0.14 0.08 25 6 0.01 -0.02 -0.08 0.02 -0.01 0.16 -0.02 -0.05 -0.03 26 1 0.08 -0.05 -0.22 -0.13 0.04 0.46 0.04 -0.06 -0.15 27 1 0.13 -0.04 0.05 -0.22 0.10 -0.09 0.09 -0.03 0.07 28 6 0.04 0.02 -0.04 -0.03 -0.12 -0.04 -0.02 -0.03 -0.03 29 1 0.16 0.12 0.12 -0.04 -0.14 0.02 0.09 0.06 0.14 30 1 0.16 -0.16 -0.13 0.00 -0.05 -0.19 0.09 -0.19 -0.11 16 17 18 A A A Frequencies -- 669.5446 706.4356 783.7155 Red. masses -- 2.4831 3.0284 3.6290 Frc consts -- 0.6559 0.8904 1.3133 IR Inten -- 10.9127 16.5962 2.2539 Raman Activ -- 5.5385 7.3037 17.7497 Depolar (P) -- 0.2276 0.6666 0.1070 Depolar (U) -- 0.3708 0.8000 0.1933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.02 -0.03 0.10 -0.09 -0.02 -0.03 0.03 2 6 -0.04 0.00 -0.03 0.02 -0.03 0.00 0.00 -0.06 0.02 3 6 0.05 -0.04 -0.08 0.01 -0.06 -0.10 -0.04 -0.02 0.01 4 6 0.10 0.03 0.13 -0.12 -0.07 0.30 -0.03 -0.05 0.06 5 1 -0.07 -0.34 0.04 -0.02 0.07 -0.10 -0.04 -0.07 0.09 6 1 -0.09 0.03 0.06 -0.11 0.12 0.32 0.00 -0.02 0.08 7 6 -0.12 -0.07 0.01 0.09 0.03 0.00 0.03 -0.01 0.00 8 1 -0.12 -0.20 0.01 0.13 0.12 0.04 0.04 0.09 0.01 9 1 -0.05 -0.02 -0.12 -0.04 0.02 0.06 -0.07 -0.02 0.05 10 6 0.00 -0.01 0.05 0.02 0.01 0.01 0.02 0.01 -0.01 11 1 0.05 0.01 -0.25 0.01 -0.08 0.10 0.00 -0.01 0.12 12 1 0.25 -0.01 0.17 -0.04 0.05 -0.02 -0.10 0.01 -0.07 13 6 -0.03 0.03 0.01 -0.04 0.03 -0.01 0.00 0.03 -0.02 14 1 0.02 -0.05 -0.12 -0.12 0.04 0.05 -0.14 0.06 0.09 15 1 -0.06 0.18 -0.03 0.04 -0.04 0.03 0.08 -0.10 0.04 16 6 0.00 -0.01 -0.01 -0.01 0.03 -0.06 0.00 0.06 -0.04 17 1 0.02 -0.06 0.05 -0.07 -0.12 0.17 -0.04 0.03 0.03 18 1 -0.04 0.09 -0.02 0.02 0.29 -0.01 0.06 0.10 0.00 19 6 0.11 0.18 0.08 0.01 -0.10 -0.05 -0.09 0.02 0.15 20 1 0.16 0.43 0.04 -0.01 0.24 -0.02 -0.11 0.08 0.17 21 1 -0.04 0.10 -0.07 -0.10 -0.16 -0.30 -0.21 -0.04 0.16 22 6 -0.02 0.03 0.01 0.04 -0.05 -0.04 0.19 0.18 -0.09 23 1 0.03 -0.01 -0.05 -0.28 -0.06 -0.05 0.33 0.28 0.07 24 1 -0.02 -0.03 -0.03 0.14 0.24 -0.17 0.12 0.00 0.03 25 6 -0.02 -0.03 -0.02 0.05 0.00 0.05 0.01 0.04 -0.26 26 1 0.06 -0.04 -0.16 -0.01 0.06 0.20 -0.10 0.03 -0.06 27 1 0.11 -0.03 0.10 -0.09 -0.03 -0.08 -0.15 -0.07 -0.39 28 6 -0.01 -0.05 -0.08 0.01 0.05 -0.02 -0.04 -0.17 0.09 29 1 0.13 0.08 0.06 0.03 0.06 0.05 -0.03 -0.18 0.14 30 1 0.13 -0.22 -0.21 0.04 0.05 -0.09 -0.05 -0.20 0.13 19 20 21 A A A Frequencies -- 800.6574 831.5178 881.5590 Red. masses -- 2.7680 2.9965 1.6579 Frc consts -- 1.0455 1.2207 0.7591 IR Inten -- 4.4220 14.7651 0.9007 Raman Activ -- 9.4136 3.5918 1.7765 Depolar (P) -- 0.2728 0.6932 0.6472 Depolar (U) -- 0.4287 0.8188 0.7858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.03 0.00 0.02 -0.05 0.00 0.03 -0.02 2 6 -0.04 0.19 -0.10 -0.01 0.01 -0.02 0.05 -0.01 0.03 3 6 0.08 0.05 -0.06 0.01 -0.01 0.00 0.04 0.00 0.00 4 6 -0.04 -0.01 0.03 -0.01 -0.02 0.04 0.03 0.01 -0.06 5 1 -0.05 0.04 0.01 0.04 0.06 -0.15 0.05 0.11 -0.14 6 1 -0.09 0.14 -0.15 -0.06 0.03 0.06 0.14 -0.05 -0.10 7 6 0.01 0.10 -0.01 0.01 0.01 -0.01 -0.04 -0.05 0.05 8 1 0.01 -0.15 0.00 0.03 0.02 0.01 -0.06 -0.14 0.03 9 1 0.25 0.11 -0.11 -0.01 0.00 0.01 0.07 -0.04 0.00 10 6 0.00 -0.02 0.07 0.00 -0.01 0.01 -0.07 0.01 -0.07 11 1 0.04 -0.04 -0.19 0.00 -0.04 -0.01 -0.05 0.00 -0.20 12 1 0.23 0.00 0.18 0.02 0.01 0.01 0.06 -0.04 0.01 13 6 0.01 -0.11 0.06 -0.02 0.00 0.00 -0.01 0.05 -0.01 14 1 0.36 -0.22 -0.27 -0.02 -0.01 -0.02 0.01 0.14 0.10 15 1 -0.21 0.26 -0.10 -0.02 0.02 0.00 0.03 -0.03 0.03 16 6 0.00 -0.19 0.10 0.01 0.00 -0.01 0.03 0.00 0.01 17 1 0.03 -0.09 -0.05 0.02 -0.01 0.02 0.03 0.01 -0.01 18 1 -0.16 -0.23 0.02 0.00 0.03 -0.01 0.05 -0.02 0.01 19 6 -0.06 -0.06 0.03 0.10 -0.08 -0.20 0.00 -0.08 0.03 20 1 -0.10 -0.02 0.05 0.11 -0.11 -0.21 -0.19 0.16 0.20 21 1 -0.09 -0.08 -0.01 0.12 -0.07 -0.09 -0.13 -0.15 -0.26 22 6 0.06 0.02 -0.03 -0.07 0.10 0.10 0.06 -0.01 0.04 23 1 -0.01 0.05 0.03 0.23 0.19 0.24 -0.26 0.03 0.10 24 1 0.06 0.07 -0.02 -0.14 -0.20 0.11 0.16 0.20 -0.16 25 6 0.02 0.01 -0.06 -0.03 0.19 0.02 -0.06 -0.02 -0.03 26 1 -0.03 0.03 0.05 0.10 0.06 -0.31 0.08 0.11 -0.20 27 1 -0.08 -0.05 -0.14 0.26 0.14 0.31 0.05 -0.22 0.11 28 6 -0.02 -0.01 0.05 -0.07 -0.19 0.10 -0.07 0.06 0.04 29 1 0.00 -0.01 0.11 0.12 0.01 0.18 0.18 0.31 0.17 30 1 0.00 -0.04 0.03 0.04 -0.35 0.02 0.10 -0.30 0.00 22 23 24 A A A Frequencies -- 888.8507 901.5895 905.4991 Red. masses -- 2.4004 1.5974 1.5809 Frc consts -- 1.1174 0.7650 0.7637 IR Inten -- 2.9597 11.6882 1.0850 Raman Activ -- 10.7727 0.9782 0.8089 Depolar (P) -- 0.0434 0.3651 0.7462 Depolar (U) -- 0.0831 0.5349 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 0.00 -0.01 -0.03 -0.03 0.02 0.02 2 6 -0.07 -0.03 -0.01 0.01 0.00 -0.01 0.05 -0.01 0.00 3 6 -0.08 -0.01 0.02 0.02 -0.02 0.03 0.00 0.01 0.02 4 6 0.01 -0.02 -0.05 0.00 -0.03 0.04 -0.01 0.04 0.01 5 1 0.05 0.06 -0.04 0.04 -0.01 -0.12 -0.08 -0.04 0.14 6 1 -0.06 -0.15 -0.22 0.02 -0.10 -0.18 0.13 -0.09 -0.18 7 6 0.03 0.13 -0.01 0.01 0.06 0.05 -0.02 0.03 0.07 8 1 -0.07 -0.06 -0.09 -0.02 -0.26 0.03 -0.05 -0.31 0.05 9 1 0.06 0.25 -0.26 0.20 0.14 -0.18 0.18 0.12 -0.18 10 6 0.14 0.05 0.13 -0.04 0.01 0.02 -0.05 0.05 -0.01 11 1 0.11 0.11 0.32 -0.01 -0.10 -0.19 -0.01 0.00 -0.25 12 1 -0.06 -0.04 0.05 0.15 -0.10 0.13 0.16 -0.10 0.12 13 6 0.05 -0.13 -0.07 -0.04 0.00 -0.05 0.00 0.00 -0.06 14 1 -0.15 -0.16 0.00 -0.15 0.11 0.15 -0.06 0.16 0.19 15 1 0.14 -0.21 -0.01 0.14 -0.15 0.06 0.18 -0.18 0.05 16 6 -0.11 0.00 -0.06 0.03 -0.01 -0.04 0.00 -0.05 -0.03 17 1 -0.30 -0.02 0.06 -0.11 -0.05 0.09 -0.14 -0.10 0.12 18 1 0.03 0.11 0.02 0.19 0.09 0.05 0.18 0.07 0.07 19 6 0.07 0.01 0.03 -0.08 0.01 -0.01 0.04 -0.01 -0.01 20 1 -0.05 0.19 0.14 0.07 -0.25 -0.14 0.02 0.08 0.01 21 1 -0.03 -0.05 -0.20 0.00 0.05 0.32 0.04 -0.01 -0.13 22 6 0.02 0.00 0.04 0.04 0.05 -0.09 -0.07 -0.05 0.05 23 1 -0.16 0.01 0.05 0.31 -0.01 -0.19 -0.15 0.00 0.13 24 1 0.09 0.08 -0.14 -0.05 -0.12 0.13 -0.03 0.02 -0.02 25 6 -0.05 -0.01 -0.01 -0.01 -0.02 0.11 0.06 0.04 -0.08 26 1 0.06 0.04 -0.19 0.05 0.00 0.01 -0.09 -0.04 0.13 27 1 0.08 -0.09 0.13 0.00 -0.17 0.15 -0.05 0.26 -0.23 28 6 -0.02 0.02 0.00 -0.03 0.02 -0.01 0.04 -0.05 0.01 29 1 0.09 0.15 -0.01 0.08 0.14 0.03 -0.15 -0.26 -0.02 30 1 0.04 -0.15 0.03 0.07 -0.08 -0.12 -0.08 0.19 0.06 25 26 27 A A A Frequencies -- 959.0672 965.3853 997.4802 Red. masses -- 2.4866 2.0246 2.1272 Frc consts -- 1.3476 1.1117 1.2470 IR Inten -- 9.9053 13.3667 3.1425 Raman Activ -- 5.5692 4.7977 10.5012 Depolar (P) -- 0.6327 0.7278 0.5050 Depolar (U) -- 0.7751 0.8424 0.6711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.09 -0.01 0.01 0.02 -0.03 0.04 -0.02 2 6 0.11 -0.02 0.08 0.09 -0.06 -0.01 -0.01 -0.05 0.06 3 6 0.04 0.04 -0.07 0.09 0.02 0.10 0.11 -0.10 -0.02 4 6 0.03 0.00 0.05 0.06 0.07 -0.02 0.04 0.04 0.01 5 1 -0.07 -0.20 0.07 0.05 0.07 -0.11 -0.03 -0.12 0.00 6 1 0.35 -0.04 -0.12 -0.16 0.13 0.48 -0.05 -0.29 -0.27 7 6 -0.10 -0.08 0.06 -0.09 -0.01 -0.09 -0.05 0.10 -0.02 8 1 -0.20 -0.11 -0.02 0.06 0.11 0.03 -0.22 -0.06 -0.16 9 1 -0.06 -0.03 -0.06 -0.32 0.03 -0.09 0.09 0.16 -0.18 10 6 0.04 0.12 -0.05 -0.02 0.06 0.08 0.03 -0.07 0.02 11 1 0.02 0.47 0.09 0.02 0.09 -0.21 0.00 -0.07 0.18 12 1 -0.14 0.02 -0.12 0.20 0.17 0.17 -0.13 -0.14 -0.04 13 6 0.10 -0.07 -0.02 -0.02 -0.10 0.00 -0.06 -0.03 0.00 14 1 0.20 -0.04 -0.04 -0.05 -0.22 -0.15 -0.18 -0.13 -0.07 15 1 -0.10 -0.10 -0.10 0.06 0.14 0.00 -0.21 -0.08 -0.05 16 6 -0.15 0.02 0.02 0.00 0.02 -0.08 0.09 0.13 0.04 17 1 -0.15 0.13 -0.14 -0.26 0.01 0.08 0.27 0.23 -0.20 18 1 -0.31 -0.05 -0.06 0.10 0.24 0.00 -0.12 -0.13 -0.09 19 6 -0.04 -0.05 0.01 -0.06 -0.06 -0.02 -0.04 0.00 -0.02 20 1 0.08 0.02 -0.08 -0.05 -0.18 -0.04 0.01 -0.09 -0.06 21 1 -0.13 -0.11 0.08 -0.03 -0.04 0.08 0.05 0.05 0.05 22 6 -0.01 0.00 -0.08 0.00 -0.01 0.02 -0.03 -0.05 0.02 23 1 0.16 0.01 -0.07 -0.05 0.00 0.04 -0.12 -0.05 0.02 24 1 -0.07 -0.13 0.04 -0.01 0.06 0.08 -0.01 0.09 0.07 25 6 0.02 0.04 0.06 0.03 -0.01 -0.03 0.06 0.02 -0.04 26 1 -0.01 -0.03 0.06 -0.02 0.04 0.09 -0.03 0.08 0.16 27 1 0.00 -0.02 0.05 -0.06 0.01 -0.11 -0.08 0.08 -0.18 28 6 0.00 0.00 0.05 -0.02 0.01 -0.01 -0.04 0.01 0.03 29 1 -0.02 -0.02 0.09 0.01 0.03 0.08 0.00 0.02 0.22 30 1 0.01 0.06 -0.02 0.03 -0.05 -0.05 0.05 -0.06 -0.10 28 29 30 A A A Frequencies -- 1001.1203 1019.8154 1055.2399 Red. masses -- 2.7085 2.9949 1.3258 Frc consts -- 1.5994 1.8352 0.8698 IR Inten -- 7.6779 14.7800 10.4342 Raman Activ -- 3.3730 4.7518 3.6376 Depolar (P) -- 0.5518 0.7473 0.3856 Depolar (U) -- 0.7112 0.8554 0.5566 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.19 -0.02 0.02 -0.11 -0.01 -0.01 0.00 2 6 0.02 0.02 0.00 0.01 -0.02 0.00 0.02 -0.04 -0.10 3 6 0.00 0.00 -0.05 0.02 0.00 0.01 0.02 -0.01 0.01 4 6 -0.04 0.02 0.11 -0.02 -0.02 0.02 -0.02 0.00 -0.02 5 1 0.17 0.21 -0.09 -0.19 -0.32 0.30 0.00 0.09 -0.02 6 1 0.12 0.03 -0.06 -0.03 -0.01 0.04 -0.30 0.22 0.56 7 6 -0.01 -0.03 0.06 -0.01 0.02 0.00 -0.01 0.03 0.05 8 1 -0.04 -0.12 0.03 -0.02 -0.03 -0.01 0.07 -0.26 0.12 9 1 0.09 -0.01 -0.01 -0.01 0.04 -0.06 0.05 0.14 -0.19 10 6 0.02 0.04 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 11 1 0.00 0.17 0.04 0.00 0.00 -0.01 0.00 0.09 0.01 12 1 -0.07 -0.05 -0.06 0.01 -0.03 0.02 -0.04 -0.30 0.02 13 6 0.04 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.04 14 1 0.11 0.05 0.03 -0.03 -0.02 0.00 0.00 0.12 0.12 15 1 -0.06 -0.08 -0.04 -0.02 -0.03 -0.01 -0.10 -0.25 -0.05 16 6 -0.06 0.00 0.02 0.02 0.02 0.01 -0.02 0.04 0.07 17 1 0.00 0.02 -0.05 0.03 0.05 -0.04 0.13 0.14 -0.14 18 1 -0.17 -0.03 -0.03 0.01 -0.04 0.00 -0.16 -0.19 -0.03 19 6 -0.04 0.02 -0.12 0.08 -0.05 -0.10 0.00 0.00 0.02 20 1 -0.02 -0.36 -0.13 0.00 0.03 -0.04 -0.05 0.03 0.06 21 1 0.24 0.17 0.17 -0.04 -0.12 -0.05 0.00 0.00 -0.04 22 6 0.04 0.04 0.13 -0.01 0.20 0.15 0.01 0.00 -0.02 23 1 -0.11 -0.01 0.04 0.23 0.23 0.21 0.00 0.00 -0.01 24 1 0.07 0.29 0.20 -0.08 -0.03 0.23 0.02 -0.03 -0.07 25 6 0.00 -0.09 -0.07 -0.07 -0.23 -0.05 -0.02 0.01 0.01 26 1 0.04 0.17 0.04 -0.14 -0.34 0.00 0.01 -0.02 -0.07 27 1 -0.07 -0.04 -0.15 -0.14 -0.28 -0.10 0.04 0.00 0.07 28 6 -0.05 -0.04 -0.18 0.06 0.14 0.02 0.02 -0.01 0.00 29 1 0.11 0.12 -0.15 -0.11 -0.04 0.00 -0.01 -0.03 -0.08 30 1 0.04 -0.29 -0.14 -0.05 0.22 0.18 -0.03 0.04 0.05 31 32 33 A A A Frequencies -- 1072.9505 1092.9148 1117.6126 Red. masses -- 2.1885 1.3304 2.5331 Frc consts -- 1.4844 0.9363 1.8642 IR Inten -- 10.8171 83.9065 2.9846 Raman Activ -- 8.8567 12.4338 1.6557 Depolar (P) -- 0.3363 0.2267 0.1187 Depolar (U) -- 0.5033 0.3696 0.2121 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.06 0.08 0.07 -0.03 -0.03 0.06 0.09 2 6 -0.08 0.05 -0.08 0.01 0.00 0.00 0.02 0.05 -0.01 3 6 -0.01 0.01 0.03 -0.01 0.02 0.02 0.05 0.04 -0.01 4 6 0.12 0.02 -0.02 -0.02 0.03 0.00 0.06 0.12 0.02 5 1 0.04 -0.35 -0.01 -0.18 -0.56 0.60 0.01 0.13 -0.01 6 1 -0.20 0.12 0.11 0.01 0.02 0.04 0.14 0.07 -0.08 7 6 0.02 -0.06 0.01 0.00 0.00 -0.02 -0.10 -0.03 -0.04 8 1 0.08 0.00 0.06 0.00 0.03 -0.01 -0.20 0.08 -0.13 9 1 -0.02 -0.09 0.08 -0.06 0.02 -0.02 -0.21 0.02 -0.10 10 6 0.07 -0.03 0.01 0.00 0.00 0.02 0.12 -0.04 0.05 11 1 0.05 -0.02 0.20 0.00 -0.04 -0.02 0.07 -0.08 0.36 12 1 -0.10 -0.13 -0.05 0.02 0.01 0.03 -0.18 -0.11 -0.08 13 6 0.03 0.11 -0.04 -0.01 0.00 -0.01 -0.09 0.09 -0.05 14 1 -0.05 0.24 0.18 -0.04 0.00 0.01 -0.26 0.14 0.12 15 1 0.13 -0.13 0.04 0.04 -0.01 0.01 -0.03 -0.18 0.02 16 6 -0.09 -0.07 0.00 0.01 -0.01 0.01 0.03 -0.10 0.02 17 1 -0.08 -0.11 0.06 0.00 0.00 0.00 0.12 -0.18 0.09 18 1 0.00 -0.02 0.05 0.07 -0.05 0.03 0.13 -0.08 0.07 19 6 -0.04 0.00 -0.03 -0.05 -0.01 -0.02 -0.02 -0.13 0.02 20 1 0.12 -0.08 -0.16 -0.09 -0.12 0.01 -0.09 0.06 0.08 21 1 -0.04 -0.01 0.14 0.05 0.05 0.00 -0.18 -0.23 -0.11 22 6 -0.04 -0.04 0.03 0.05 -0.03 0.00 0.00 0.05 -0.05 23 1 -0.08 -0.06 0.02 -0.14 -0.08 -0.09 0.14 0.12 0.07 24 1 -0.06 0.11 0.20 0.10 0.12 -0.06 -0.04 -0.16 -0.04 25 6 0.08 -0.01 -0.04 -0.04 0.03 0.02 -0.02 -0.01 0.05 26 1 -0.03 0.11 0.23 0.08 0.16 -0.12 -0.02 -0.15 -0.05 27 1 -0.13 -0.01 -0.24 0.08 -0.02 0.14 0.03 0.03 0.09 28 6 -0.08 0.06 0.08 0.00 -0.05 -0.04 0.03 -0.04 -0.10 29 1 0.06 0.17 0.33 0.06 0.03 -0.19 -0.05 -0.14 -0.11 30 1 0.08 -0.15 -0.06 -0.06 -0.12 0.14 0.00 0.11 -0.16 34 35 36 A A A Frequencies -- 1130.4802 1171.2354 1192.6510 Red. masses -- 2.7804 2.2567 2.2882 Frc consts -- 2.0936 1.8239 1.9177 IR Inten -- 2.0780 6.9670 0.8090 Raman Activ -- 6.9689 5.2069 12.4458 Depolar (P) -- 0.6858 0.7396 0.3484 Depolar (U) -- 0.8136 0.8503 0.5167 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.05 0.00 -0.08 -0.06 -0.09 -0.04 -0.07 2 6 0.01 0.06 -0.03 0.14 0.00 0.04 -0.04 0.05 -0.02 3 6 -0.01 0.03 -0.01 -0.02 0.09 -0.03 0.17 -0.07 0.07 4 6 -0.05 -0.08 -0.01 -0.05 -0.09 0.02 0.01 0.01 0.04 5 1 0.01 0.04 -0.07 0.02 0.14 -0.14 -0.06 0.15 -0.14 6 1 0.20 0.21 0.07 0.37 0.16 0.11 -0.22 -0.16 -0.21 7 6 -0.01 -0.10 0.06 -0.11 0.07 -0.08 -0.02 -0.05 0.01 8 1 0.02 -0.02 0.08 -0.24 0.11 -0.20 -0.01 -0.01 0.02 9 1 -0.10 -0.06 0.02 -0.28 0.19 -0.29 0.11 -0.14 0.16 10 6 0.08 0.17 0.01 0.01 -0.11 0.04 0.05 0.00 0.00 11 1 0.06 0.27 0.13 0.00 -0.28 0.09 0.04 0.12 0.10 12 1 -0.07 0.26 -0.07 -0.04 -0.23 0.04 -0.07 0.00 -0.06 13 6 -0.19 -0.09 -0.08 0.02 0.06 0.01 0.01 0.06 0.00 14 1 -0.38 -0.14 -0.04 0.07 0.13 0.08 -0.04 0.07 0.03 15 1 -0.26 -0.27 -0.08 0.10 0.02 0.05 0.04 0.01 0.02 16 6 0.16 -0.06 0.04 -0.02 -0.05 0.01 -0.06 -0.01 -0.05 17 1 0.20 -0.07 0.02 0.03 -0.09 0.05 -0.18 -0.01 0.02 18 1 0.24 -0.17 0.06 0.01 -0.02 0.03 -0.09 0.16 -0.03 19 6 0.01 0.09 -0.01 -0.01 0.09 -0.02 -0.06 0.06 -0.04 20 1 0.03 -0.03 -0.03 0.07 -0.05 -0.09 -0.18 -0.29 0.06 21 1 0.13 0.16 0.05 0.12 0.16 0.10 0.17 0.19 0.08 22 6 0.01 -0.03 0.03 0.02 -0.03 0.03 0.08 -0.03 0.04 23 1 -0.08 -0.06 -0.03 -0.09 -0.07 -0.04 -0.19 -0.03 0.04 24 1 0.03 0.09 0.01 0.05 0.13 0.03 0.16 0.09 -0.18 25 6 0.00 0.01 -0.03 -0.01 0.01 -0.03 -0.10 0.02 -0.02 26 1 0.01 0.07 0.00 0.02 0.10 -0.03 0.00 -0.04 -0.24 27 1 -0.02 -0.02 -0.04 -0.01 -0.07 -0.01 0.10 -0.04 0.18 28 6 -0.01 0.03 0.06 0.02 0.02 0.06 0.10 0.00 0.05 29 1 0.02 0.06 0.03 0.02 0.05 -0.06 -0.09 -0.19 -0.11 30 1 -0.01 -0.03 0.13 -0.04 -0.02 0.21 -0.07 0.23 0.20 37 38 39 A A A Frequencies -- 1216.9006 1276.3737 1285.4816 Red. masses -- 2.0085 1.3777 1.6156 Frc consts -- 1.7524 1.3224 1.5729 IR Inten -- 1.1580 0.7466 6.9040 Raman Activ -- 2.4922 12.7305 14.7978 Depolar (P) -- 0.6458 0.6553 0.2820 Depolar (U) -- 0.7847 0.7918 0.4399 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.03 0.01 0.06 0.02 0.02 2 6 0.03 -0.05 -0.08 0.01 0.02 -0.01 0.04 0.03 -0.02 3 6 -0.05 0.04 0.08 0.09 -0.02 0.03 0.08 -0.01 0.04 4 6 0.01 0.01 -0.01 -0.06 -0.05 -0.05 -0.10 -0.10 -0.02 5 1 0.00 -0.07 0.04 -0.16 0.28 0.23 0.01 -0.11 0.13 6 1 -0.03 0.06 0.13 -0.13 -0.06 -0.03 -0.01 0.04 0.03 7 6 -0.04 0.05 0.12 -0.02 -0.02 0.00 -0.03 -0.01 0.00 8 1 -0.31 -0.21 -0.09 -0.07 0.01 -0.03 -0.10 0.02 -0.06 9 1 0.30 0.09 -0.08 0.09 -0.07 0.08 0.05 -0.04 0.04 10 6 0.06 -0.03 -0.11 0.02 -0.01 0.00 0.02 -0.01 0.01 11 1 0.01 0.03 0.24 0.01 0.04 0.04 0.01 -0.01 0.05 12 1 -0.22 0.03 -0.26 -0.03 0.05 -0.03 -0.03 0.04 -0.03 13 6 -0.04 0.00 0.13 -0.01 0.02 -0.01 0.00 0.02 -0.01 14 1 0.17 -0.14 -0.17 -0.05 0.02 0.01 -0.01 0.04 0.02 15 1 -0.28 0.23 -0.02 0.07 0.03 0.03 0.08 0.04 0.03 16 6 0.05 -0.03 -0.12 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 17 1 0.03 -0.25 0.21 -0.13 0.06 -0.03 -0.14 0.04 -0.02 18 1 -0.01 0.37 -0.08 0.03 0.00 0.02 0.01 0.01 0.01 19 6 -0.01 -0.01 0.00 0.06 -0.01 0.02 0.04 0.04 0.01 20 1 0.01 0.00 -0.01 0.20 0.20 -0.10 -0.40 -0.17 0.38 21 1 -0.02 -0.01 0.00 -0.21 -0.16 0.10 0.25 0.16 -0.24 22 6 0.00 0.00 0.00 -0.03 0.02 0.00 -0.04 0.04 -0.03 23 1 -0.01 0.00 0.00 0.11 -0.16 -0.29 0.13 0.01 -0.08 24 1 0.00 0.01 0.02 -0.07 0.08 0.20 -0.03 -0.20 -0.21 25 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.05 -0.02 0.01 26 1 0.00 0.01 0.01 0.09 0.27 0.09 -0.07 -0.23 0.08 27 1 0.00 -0.01 0.00 0.00 0.11 -0.06 0.03 0.26 -0.06 28 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.08 0.02 -0.02 29 1 0.01 0.02 -0.02 0.08 0.13 -0.19 -0.01 0.04 0.25 30 1 0.00 -0.02 0.03 -0.12 -0.24 0.38 0.08 -0.08 -0.24 40 41 42 A A A Frequencies -- 1299.7511 1309.7910 1316.5216 Red. masses -- 1.1683 1.1748 1.1960 Frc consts -- 1.1628 1.1875 1.2214 IR Inten -- 3.5232 0.9022 1.3094 Raman Activ -- 1.2435 8.7827 13.8364 Depolar (P) -- 0.7493 0.7317 0.3249 Depolar (U) -- 0.8567 0.8450 0.4904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.01 -0.03 -0.05 -0.04 -0.01 0.00 0.04 0.00 0.00 3 6 0.00 -0.01 -0.04 -0.02 0.01 -0.02 -0.05 0.01 -0.02 4 6 0.02 0.01 0.01 0.04 0.01 0.02 0.03 0.01 0.02 5 1 0.02 0.00 -0.06 0.02 -0.03 -0.06 0.04 -0.04 -0.07 6 1 -0.02 0.10 0.16 0.07 0.04 0.00 0.00 0.01 0.04 7 6 -0.01 0.01 0.06 0.02 -0.02 0.02 -0.01 0.04 -0.03 8 1 -0.35 0.05 -0.21 0.00 -0.01 0.01 0.00 0.01 -0.02 9 1 0.22 -0.03 0.07 -0.18 0.08 -0.13 0.23 -0.07 0.14 10 6 0.00 0.00 -0.01 0.00 0.03 -0.01 -0.02 -0.04 0.00 11 1 -0.01 -0.26 0.05 -0.01 -0.32 0.07 0.00 0.42 -0.12 12 1 -0.01 0.44 -0.10 0.00 0.04 -0.01 0.02 -0.03 0.02 13 6 0.00 -0.02 -0.02 -0.01 -0.03 0.00 0.03 0.03 0.01 14 1 -0.09 -0.06 -0.02 0.28 0.14 0.07 -0.41 -0.24 -0.12 15 1 0.36 0.18 0.11 -0.07 -0.02 -0.03 0.10 0.04 0.04 16 6 -0.02 0.01 0.05 0.03 0.01 0.00 -0.04 0.00 0.01 17 1 -0.17 0.20 -0.14 -0.14 0.12 -0.07 0.27 -0.17 0.09 18 1 0.24 -0.28 0.12 -0.03 0.04 -0.03 0.08 -0.11 0.05 19 6 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.02 20 1 0.05 -0.01 -0.05 -0.09 -0.07 0.06 -0.07 -0.03 0.04 21 1 -0.02 0.00 0.04 -0.18 -0.12 0.16 -0.09 -0.06 0.09 22 6 0.01 -0.01 0.01 0.03 0.01 0.03 0.02 0.01 0.02 23 1 -0.04 0.03 0.07 0.03 -0.21 -0.34 0.02 -0.15 -0.24 24 1 0.02 0.01 -0.01 0.06 0.01 -0.08 0.04 0.01 -0.04 25 6 -0.01 0.01 0.00 -0.03 -0.03 -0.02 -0.02 -0.02 -0.01 26 1 0.00 -0.01 -0.03 -0.01 -0.04 -0.07 -0.01 -0.03 -0.05 27 1 -0.01 -0.06 0.01 0.17 0.50 0.07 0.12 0.37 0.05 28 6 0.01 0.00 0.00 0.00 0.03 -0.01 0.00 0.02 0.00 29 1 -0.02 -0.03 0.01 -0.08 -0.11 0.25 -0.05 -0.07 0.17 30 1 0.02 0.06 -0.06 -0.02 -0.04 0.11 -0.02 -0.04 0.10 43 44 45 A A A Frequencies -- 1359.3210 1379.8492 1413.3213 Red. masses -- 1.3339 1.1553 1.2147 Frc consts -- 1.4522 1.2960 1.4295 IR Inten -- 2.3806 2.0335 0.4223 Raman Activ -- 3.7946 8.6853 8.3133 Depolar (P) -- 0.7384 0.7483 0.6885 Depolar (U) -- 0.8495 0.8560 0.8155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.04 0.00 -0.01 -0.01 -0.01 0.01 0.00 2 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 3 6 -0.02 0.00 -0.02 0.01 0.00 0.00 0.01 -0.01 -0.03 4 6 0.05 0.08 0.06 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.04 -0.07 -0.19 -0.03 0.02 0.03 -0.01 0.02 0.01 6 1 0.01 -0.02 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 7 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 -0.02 0.00 -0.01 0.01 -0.01 0.01 0.30 -0.18 0.25 9 1 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.21 0.13 -0.19 10 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.02 -0.07 11 1 -0.01 -0.10 0.00 0.00 0.00 0.00 0.01 0.11 0.05 12 1 0.01 0.07 -0.01 0.00 -0.01 0.00 -0.08 -0.14 -0.10 13 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.06 14 1 0.01 -0.01 0.00 0.01 0.01 0.00 -0.09 -0.13 -0.09 15 1 0.04 0.00 0.00 -0.01 0.00 0.00 0.09 0.21 0.08 16 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.07 -0.02 0.01 -0.02 0.01 0.00 -0.21 0.12 -0.07 18 1 -0.01 -0.02 0.00 0.02 -0.01 0.00 0.34 -0.18 0.13 19 6 0.00 -0.02 0.00 -0.06 0.01 0.01 0.03 0.03 -0.04 20 1 -0.35 -0.18 0.31 0.29 0.09 -0.29 -0.12 -0.07 0.09 21 1 0.20 0.08 -0.24 0.07 0.08 -0.01 -0.23 -0.11 0.25 22 6 -0.05 0.02 -0.04 0.04 -0.01 -0.01 0.00 -0.02 0.01 23 1 0.10 0.02 -0.04 -0.08 0.25 0.42 -0.03 0.01 0.06 24 1 -0.10 -0.04 0.12 0.09 -0.15 -0.30 0.04 -0.07 -0.16 25 6 0.05 -0.01 0.01 0.03 -0.03 0.03 0.03 0.00 -0.01 26 1 0.01 0.02 0.11 -0.08 -0.31 0.05 -0.04 -0.12 0.03 27 1 -0.03 0.04 -0.07 0.09 0.33 0.02 -0.01 0.00 -0.04 28 6 0.01 0.00 0.01 -0.03 0.03 -0.05 -0.02 -0.01 0.03 29 1 0.13 0.20 -0.33 0.03 0.08 0.03 0.09 0.17 -0.27 30 1 -0.14 -0.21 0.51 -0.09 -0.26 0.34 0.01 0.04 -0.08 46 47 48 A A A Frequencies -- 1418.1169 1435.6438 1442.7286 Red. masses -- 1.1932 1.1907 1.2592 Frc consts -- 1.4138 1.4459 1.5442 IR Inten -- 0.4766 4.6887 0.5209 Raman Activ -- 11.1575 20.8901 12.3284 Depolar (P) -- 0.7482 0.7224 0.4989 Depolar (U) -- 0.8560 0.8388 0.6657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 2 6 -0.01 0.02 0.02 -0.02 0.03 -0.01 -0.01 0.00 -0.01 3 6 0.02 -0.01 -0.01 0.03 -0.02 0.05 -0.01 -0.01 0.00 4 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.02 0.01 5 1 0.01 0.00 -0.02 -0.06 0.07 0.10 -0.04 0.05 0.07 6 1 0.01 0.00 -0.03 0.10 0.07 -0.04 0.11 0.07 0.03 7 6 -0.01 0.00 0.02 0.00 -0.01 0.04 0.01 0.00 0.00 8 1 0.23 -0.16 0.21 0.06 -0.08 0.09 -0.04 0.04 -0.05 9 1 -0.21 0.13 -0.19 -0.22 0.13 -0.20 0.02 0.00 0.01 10 6 0.02 -0.01 -0.06 -0.02 0.02 -0.03 -0.01 0.00 0.00 11 1 0.00 -0.05 0.05 -0.03 -0.34 0.00 0.00 0.06 -0.02 12 1 -0.06 -0.01 -0.10 0.00 0.29 -0.08 0.01 -0.06 0.02 13 6 0.00 0.00 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 14 1 -0.10 -0.12 -0.08 -0.28 -0.19 -0.10 -0.02 -0.01 0.00 15 1 0.15 0.17 0.07 0.21 0.01 0.02 -0.03 -0.01 -0.01 16 6 -0.02 0.00 0.00 -0.03 0.01 0.02 0.01 0.00 0.00 17 1 -0.04 0.02 -0.01 0.40 -0.23 0.13 -0.04 0.02 -0.01 18 1 0.15 -0.11 0.06 -0.37 0.14 -0.10 -0.01 0.01 0.00 19 6 -0.03 -0.04 0.05 0.01 0.01 -0.01 0.05 0.05 -0.05 20 1 0.13 0.05 -0.09 -0.03 0.02 0.02 -0.24 -0.12 0.20 21 1 0.31 0.16 -0.34 -0.10 -0.05 0.13 -0.25 -0.12 0.27 22 6 -0.01 0.02 -0.02 0.00 -0.01 0.01 -0.03 -0.03 -0.03 23 1 0.05 -0.01 -0.07 -0.02 0.01 0.04 -0.05 0.14 0.25 24 1 -0.06 0.10 0.22 0.02 -0.04 -0.09 -0.02 -0.08 -0.11 25 6 -0.03 0.01 0.01 0.01 0.00 0.00 0.02 0.03 0.03 26 1 0.06 0.19 -0.04 -0.02 -0.04 0.02 0.07 0.18 0.04 27 1 -0.01 -0.05 0.04 0.01 -0.01 0.00 -0.11 -0.34 -0.01 28 6 0.03 0.02 -0.05 -0.01 0.00 0.00 0.03 0.02 -0.09 29 1 -0.12 -0.24 0.38 0.02 0.05 -0.06 -0.12 -0.25 0.43 30 1 -0.03 -0.06 0.12 0.01 0.01 -0.05 -0.08 -0.19 0.31 49 50 51 A A A Frequencies -- 1477.7183 1480.2182 1493.6901 Red. masses -- 1.3053 1.3296 1.1709 Frc consts -- 1.6794 1.7164 1.5392 IR Inten -- 1.9617 3.4604 4.3648 Raman Activ -- 4.3687 5.5058 7.7260 Depolar (P) -- 0.5987 0.6550 0.7061 Depolar (U) -- 0.7490 0.7915 0.8277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 2 6 -0.05 0.01 -0.03 -0.05 0.01 -0.03 0.00 -0.01 0.00 3 6 0.01 -0.08 0.04 0.01 -0.07 0.03 -0.01 0.00 0.00 4 6 0.00 0.00 -0.01 0.02 0.02 -0.01 0.01 0.01 0.01 5 1 -0.02 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.02 -0.04 6 1 0.45 0.31 0.07 0.38 0.26 0.05 0.02 0.01 0.00 7 6 0.04 0.00 0.00 0.04 -0.01 0.01 -0.01 0.01 -0.01 8 1 -0.11 0.11 -0.12 -0.14 0.12 -0.14 0.03 -0.02 0.03 9 1 0.00 0.02 -0.02 -0.02 0.02 -0.03 0.04 -0.02 0.03 10 6 -0.02 0.02 -0.01 -0.02 0.03 -0.01 0.01 0.00 0.00 11 1 -0.01 0.06 -0.03 -0.02 0.05 -0.03 0.01 0.02 0.01 12 1 0.01 -0.30 0.06 0.02 -0.29 0.07 -0.01 -0.01 -0.01 13 6 0.01 0.01 0.02 0.01 0.01 0.02 -0.01 0.00 -0.01 14 1 -0.14 -0.09 -0.04 -0.12 -0.09 -0.04 0.00 0.01 0.00 15 1 0.04 0.08 0.02 0.00 0.06 0.01 0.08 0.04 0.03 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 17 1 -0.16 0.08 -0.03 -0.11 0.06 -0.02 -0.04 0.03 -0.01 18 1 -0.09 0.04 -0.03 -0.03 0.01 -0.01 -0.09 0.04 -0.03 19 6 0.02 0.01 0.00 -0.03 -0.03 0.02 -0.03 -0.01 0.00 20 1 -0.03 -0.02 0.04 0.12 0.02 -0.11 0.05 0.00 -0.07 21 1 0.00 0.00 -0.03 0.07 0.03 -0.11 0.05 0.04 -0.04 22 6 0.01 -0.02 -0.07 -0.01 0.03 0.08 -0.03 0.05 0.04 23 1 -0.03 0.19 0.27 0.05 -0.24 -0.36 0.03 0.01 -0.03 24 1 -0.06 0.14 0.29 0.05 -0.13 -0.26 0.04 -0.38 -0.54 25 6 -0.03 -0.07 0.00 0.04 0.07 -0.01 0.01 -0.07 0.00 26 1 0.08 0.23 -0.01 -0.11 -0.31 0.01 0.21 0.65 0.12 27 1 0.10 0.35 0.06 -0.09 -0.33 -0.05 -0.01 0.03 -0.05 28 6 0.00 -0.01 0.03 0.00 0.00 -0.02 0.02 -0.01 0.03 29 1 0.02 0.04 -0.09 0.01 0.02 -0.03 0.00 -0.02 -0.04 30 1 0.03 0.09 -0.10 -0.03 -0.06 0.09 0.03 0.07 -0.06 52 53 54 A A A Frequencies -- 1497.0961 1505.3114 1516.9840 Red. masses -- 1.3677 1.2825 1.3912 Frc consts -- 1.8061 1.7123 1.8863 IR Inten -- 7.6361 0.5189 3.7635 Raman Activ -- 6.6104 11.2541 1.9197 Depolar (P) -- 0.7430 0.2443 0.2941 Depolar (U) -- 0.8526 0.3927 0.4545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.02 -0.01 0.00 0.00 0.03 -0.01 0.01 3 6 0.04 0.00 0.00 0.00 -0.07 0.02 -0.01 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 5 1 -0.04 0.08 0.06 0.00 -0.02 -0.01 0.01 -0.02 -0.02 6 1 -0.12 -0.04 -0.02 0.36 0.22 0.05 0.00 -0.02 0.01 7 6 0.06 -0.04 0.04 -0.07 0.05 -0.04 -0.09 0.01 -0.06 8 1 -0.24 0.14 -0.20 0.24 -0.18 0.22 0.17 -0.06 0.15 9 1 -0.18 0.06 -0.12 0.16 -0.05 0.11 0.35 -0.23 0.31 10 6 -0.04 0.04 0.00 0.00 -0.05 0.03 0.02 0.14 -0.02 11 1 -0.04 -0.15 -0.02 0.00 -0.12 0.02 -0.01 -0.60 0.14 12 1 0.07 -0.10 0.08 0.04 0.49 -0.05 -0.05 -0.44 0.06 13 6 0.06 0.00 0.04 0.07 0.04 0.01 0.02 -0.02 0.02 14 1 0.03 -0.05 -0.01 -0.03 0.01 0.01 -0.08 -0.13 -0.07 15 1 -0.39 -0.16 -0.13 -0.42 -0.33 -0.15 0.03 0.06 0.01 16 6 -0.09 0.05 -0.06 -0.01 0.01 -0.03 -0.02 0.02 0.00 17 1 0.25 -0.18 0.10 -0.13 0.06 -0.04 0.08 -0.06 0.04 18 1 0.52 -0.27 0.16 0.15 -0.03 0.04 0.05 -0.07 0.02 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.01 0.02 0.01 21 1 0.03 0.02 0.01 0.01 0.00 -0.03 -0.02 -0.01 0.03 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 24 1 0.00 -0.06 -0.08 0.00 -0.01 -0.01 0.00 0.00 0.00 25 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.06 0.16 0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 27 1 -0.01 0.04 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.01 30 1 0.01 0.03 -0.05 -0.01 0.00 0.01 0.00 -0.01 0.01 55 56 57 A A A Frequencies -- 1529.0151 1559.7913 1633.5787 Red. masses -- 1.4262 1.4152 1.1218 Frc consts -- 1.9646 2.0287 1.7638 IR Inten -- 2.8905 1.2074 1.6779 Raman Activ -- 12.6826 76.8523 27.9994 Depolar (P) -- 0.1876 0.4182 0.3874 Depolar (U) -- 0.3159 0.5898 0.5584 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 -0.01 -0.05 0.02 -0.03 -0.01 2 6 0.01 -0.02 0.01 -0.01 -0.03 0.00 -0.02 -0.01 0.00 3 6 -0.01 0.07 -0.03 -0.05 0.03 -0.03 0.02 0.00 0.00 4 6 -0.02 0.00 0.00 0.15 -0.05 0.04 -0.02 0.03 0.00 5 1 0.05 -0.06 -0.07 -0.34 0.64 0.56 0.00 0.04 0.03 6 1 -0.28 -0.18 -0.03 -0.01 -0.01 0.03 0.04 0.02 0.00 7 6 0.03 -0.02 0.02 0.00 0.01 -0.01 0.01 0.01 -0.01 8 1 -0.12 0.02 -0.09 0.03 -0.03 0.02 -0.04 -0.14 -0.04 9 1 -0.11 0.03 -0.04 0.05 -0.02 0.05 -0.09 -0.04 0.11 10 6 -0.03 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 -0.03 -0.17 -0.03 0.00 0.00 0.00 -0.02 0.02 0.11 12 1 0.02 -0.05 0.02 0.00 -0.01 0.00 0.10 -0.01 0.05 13 6 0.09 0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.49 -0.30 -0.16 -0.02 -0.02 -0.01 0.05 -0.03 -0.06 15 1 -0.28 -0.21 -0.08 -0.01 -0.01 0.00 0.04 -0.07 0.03 16 6 0.06 -0.09 0.03 0.02 -0.02 0.01 -0.02 -0.03 0.01 17 1 -0.41 0.21 -0.15 -0.06 0.05 -0.04 0.14 0.10 -0.23 18 1 -0.15 0.14 -0.03 -0.02 0.03 0.00 0.13 0.25 0.10 19 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.04 -0.02 20 1 0.02 -0.03 -0.01 -0.09 -0.12 0.05 -0.10 0.34 0.08 21 1 -0.01 0.00 -0.03 0.16 0.10 -0.11 0.19 0.09 0.26 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 23 1 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.17 -0.01 -0.03 24 1 0.00 0.01 0.00 -0.01 -0.01 0.02 -0.06 -0.16 0.09 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 26 1 0.00 0.01 0.00 -0.02 -0.04 0.01 -0.16 0.03 0.31 27 1 0.00 0.01 0.00 0.01 0.03 0.00 0.23 -0.08 0.23 28 6 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.03 0.02 29 1 -0.01 -0.02 0.02 0.01 0.05 0.03 -0.20 -0.18 -0.13 30 1 0.01 -0.01 0.01 0.02 0.04 -0.15 0.16 -0.25 -0.08 58 59 60 A A A Frequencies -- 1637.4600 1638.6945 1643.3220 Red. masses -- 1.0892 1.0894 1.0848 Frc consts -- 1.7206 1.7236 1.7260 IR Inten -- 0.6236 2.3102 8.5733 Raman Activ -- 13.9782 68.8983 6.7368 Depolar (P) -- 0.6856 0.7111 0.1927 Depolar (U) -- 0.8135 0.8312 0.3231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 2 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 5 1 -0.01 0.02 0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.02 6 1 -0.03 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 7 6 -0.02 -0.03 0.01 0.02 0.03 -0.01 -0.03 -0.04 0.01 8 1 0.08 0.27 0.07 -0.11 -0.33 -0.09 0.14 0.40 0.11 9 1 0.19 0.07 -0.21 -0.23 -0.08 0.26 0.30 0.09 -0.30 10 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.02 -0.03 -0.12 -0.02 0.02 0.14 -0.01 0.00 0.04 12 1 -0.11 0.01 -0.05 0.13 -0.01 0.07 0.03 0.00 0.02 13 6 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 14 1 -0.07 0.04 0.10 0.10 -0.06 -0.13 -0.02 0.01 0.03 15 1 -0.08 0.10 -0.05 0.10 -0.13 0.07 -0.01 0.03 -0.01 16 6 0.01 0.02 -0.01 -0.02 -0.01 0.01 -0.03 -0.04 0.02 17 1 -0.10 -0.06 0.15 0.15 0.04 -0.14 0.24 0.16 -0.38 18 1 -0.06 -0.18 -0.06 0.08 0.15 0.07 0.18 0.41 0.15 19 6 0.01 0.02 0.02 0.00 0.03 0.02 0.00 0.00 0.00 20 1 0.06 -0.21 -0.04 0.09 -0.30 -0.07 -0.01 0.04 0.01 21 1 -0.14 -0.07 -0.17 -0.19 -0.09 -0.25 0.04 0.02 0.02 22 6 -0.02 -0.01 0.00 -0.03 -0.03 0.01 -0.02 -0.01 0.00 23 1 0.16 0.02 0.03 0.37 0.03 0.06 0.18 0.01 0.03 24 1 0.04 0.14 -0.07 0.10 0.32 -0.18 0.05 0.15 -0.09 25 6 -0.01 0.00 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.00 26 1 -0.18 0.04 0.34 -0.07 0.03 0.13 -0.01 0.01 0.03 27 1 0.26 -0.09 0.26 0.10 -0.03 0.11 0.03 -0.01 0.03 28 6 0.00 0.04 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 29 1 -0.22 -0.19 -0.18 0.01 0.01 0.00 0.13 0.12 0.10 30 1 0.17 -0.27 -0.08 -0.01 0.02 0.00 -0.11 0.17 0.05 61 62 63 A A A Frequencies -- 1652.3959 1657.0522 1659.4700 Red. masses -- 1.0899 1.0837 1.1038 Frc consts -- 1.7533 1.7531 1.7909 IR Inten -- 6.9036 8.5994 2.1758 Raman Activ -- 7.2669 22.5416 16.3070 Depolar (P) -- 0.7107 0.7133 0.2978 Depolar (U) -- 0.8309 0.8327 0.4589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 5 1 0.00 0.02 0.01 0.00 0.01 0.01 -0.02 0.03 0.03 6 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 7 6 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 8 1 0.04 0.10 0.03 0.00 -0.07 0.00 -0.02 -0.05 -0.01 9 1 0.08 0.02 -0.08 -0.03 -0.02 0.04 -0.03 -0.01 0.04 10 6 -0.01 0.00 -0.02 -0.02 -0.01 -0.05 0.01 0.00 0.02 11 1 -0.04 0.03 0.21 -0.08 0.07 0.46 0.04 -0.02 -0.20 12 1 0.20 0.01 0.09 0.43 0.04 0.18 -0.19 -0.01 -0.09 13 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.01 -0.01 0.00 14 1 0.02 -0.01 -0.03 -0.27 0.17 0.38 -0.03 0.02 0.05 15 1 0.03 -0.03 0.02 -0.19 0.42 -0.17 -0.03 0.06 -0.02 16 6 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.12 0.05 -0.13 -0.06 -0.03 0.06 -0.02 0.01 -0.01 18 1 0.05 0.16 0.05 -0.06 -0.07 -0.04 -0.01 0.01 0.00 19 6 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.04 -0.02 20 1 0.08 -0.25 -0.06 -0.03 0.08 0.02 -0.09 0.29 0.06 21 1 -0.17 -0.08 -0.20 0.05 0.02 0.07 0.18 0.08 0.23 22 6 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.03 0.01 23 1 -0.16 -0.01 -0.02 0.11 0.01 0.02 0.44 0.02 0.06 24 1 -0.04 -0.13 0.07 0.03 0.09 -0.05 0.12 0.38 -0.21 25 6 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.04 26 1 0.17 -0.04 -0.32 -0.01 0.00 0.02 0.13 -0.02 -0.25 27 1 -0.25 0.09 -0.25 0.01 0.00 0.01 -0.20 0.07 -0.18 28 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.03 0.02 29 1 -0.26 -0.23 -0.22 0.02 0.02 0.03 -0.17 -0.15 -0.12 30 1 0.21 -0.33 -0.10 -0.02 0.03 0.01 0.14 -0.21 -0.07 64 65 66 A A A Frequencies -- 1662.8413 1710.8192 1820.2954 Red. masses -- 1.0930 3.9908 5.9109 Frc consts -- 1.7807 6.8821 11.5395 IR Inten -- 5.7638 6.0996 5.7973 Raman Activ -- 3.9853 198.2231 136.3537 Depolar (P) -- 0.2284 0.2816 0.3435 Depolar (U) -- 0.3718 0.4395 0.5113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.20 0.28 0.11 -0.03 0.06 0.03 2 6 -0.01 0.00 0.00 0.06 0.03 0.00 -0.32 -0.33 0.03 3 6 0.00 0.01 0.00 -0.08 -0.01 0.00 0.27 0.37 -0.05 4 6 0.00 0.00 0.00 0.20 -0.29 -0.04 0.00 -0.09 -0.01 5 1 0.01 -0.01 -0.01 0.02 -0.44 -0.35 0.04 -0.08 -0.12 6 1 0.02 0.01 0.00 -0.10 -0.01 0.04 0.46 0.03 0.12 7 6 0.02 0.02 -0.01 0.00 0.00 -0.01 0.03 0.04 0.00 8 1 -0.06 -0.20 -0.05 -0.03 -0.06 -0.02 0.17 0.11 0.11 9 1 -0.13 -0.04 0.16 -0.08 -0.01 0.04 0.30 0.00 0.00 10 6 0.03 0.01 0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.07 -0.07 -0.35 0.00 -0.01 0.01 0.00 0.06 -0.06 12 1 -0.34 -0.02 -0.15 0.00 -0.01 0.00 -0.02 0.01 0.00 13 6 0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.21 0.15 0.35 -0.01 0.00 0.01 -0.06 -0.01 0.01 15 1 -0.18 0.38 -0.15 -0.01 0.01 0.00 0.00 0.00 -0.01 16 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.03 -0.03 0.00 17 1 0.16 0.07 -0.21 -0.03 0.03 -0.04 0.09 -0.22 0.20 18 1 0.11 0.23 0.09 -0.01 0.04 0.00 0.05 -0.20 0.00 19 6 0.01 0.02 0.01 -0.02 0.00 -0.02 -0.01 0.01 0.00 20 1 0.05 -0.16 -0.04 -0.11 0.08 0.06 -0.01 -0.03 0.00 21 1 -0.10 -0.05 -0.13 0.29 0.18 0.06 0.02 0.03 -0.01 22 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 -0.15 -0.01 -0.02 -0.04 0.00 0.00 -0.02 0.00 0.00 24 1 -0.04 -0.13 0.07 -0.02 -0.03 0.02 0.00 -0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 0.00 0.04 -0.01 0.00 0.02 27 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 0.00 0.01 28 6 0.00 0.00 0.00 0.05 0.01 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.12 -0.11 -0.41 -0.01 -0.01 -0.05 30 1 0.00 0.00 0.00 0.07 -0.18 0.09 0.01 -0.01 0.00 67 68 69 A A A Frequencies -- 3176.2820 3194.4935 3197.9597 Red. masses -- 1.0649 1.0673 1.0716 Frc consts -- 6.3298 6.4171 6.4570 IR Inten -- 33.1512 23.9338 7.6369 Raman Activ -- 170.4458 46.4972 81.3388 Depolar (P) -- 0.2164 0.3808 0.6115 Depolar (U) -- 0.3558 0.5516 0.7590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 7 6 0.05 0.02 -0.05 0.00 0.00 0.00 -0.01 0.04 0.03 8 1 -0.56 0.05 0.72 0.00 0.00 -0.01 0.14 0.00 -0.16 9 1 -0.03 -0.32 -0.18 0.00 0.01 0.01 -0.06 -0.46 -0.23 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.05 11 1 0.12 0.00 0.02 -0.01 0.00 0.00 0.42 -0.01 0.04 12 1 0.02 -0.01 -0.05 0.02 0.00 -0.03 -0.32 0.12 0.60 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 14 1 0.00 -0.01 0.01 -0.06 0.15 -0.12 -0.06 0.14 -0.11 15 1 0.01 0.00 -0.03 0.02 -0.01 -0.04 0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 0.04 0.03 -0.05 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.07 -0.23 -0.19 0.00 -0.01 0.00 18 1 0.00 0.00 0.01 -0.35 -0.10 0.84 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.09 0.03 -0.04 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.04 -0.01 -0.04 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3201.9054 3206.5600 3214.3404 Red. masses -- 1.0627 1.0594 1.0836 Frc consts -- 6.4194 6.4180 6.5961 IR Inten -- 26.1865 10.7379 41.5566 Raman Activ -- 96.5542 46.5719 103.1630 Depolar (P) -- 0.2929 0.7277 0.2612 Depolar (U) -- 0.4531 0.8424 0.4142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.06 -0.04 8 1 -0.02 0.00 0.03 0.00 0.00 0.00 -0.17 0.00 0.20 9 1 0.01 0.06 0.03 0.00 0.00 0.00 0.09 0.68 0.32 10 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.03 11 1 0.15 -0.01 0.02 0.00 0.00 0.00 0.39 -0.01 0.05 12 1 0.07 -0.03 -0.14 0.00 0.00 -0.01 -0.19 0.06 0.35 13 6 0.04 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 0.02 14 1 -0.15 0.40 -0.33 -0.01 0.03 -0.02 -0.04 0.09 -0.07 15 1 -0.30 0.09 0.72 0.00 0.00 0.01 0.06 -0.02 -0.14 16 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.04 -0.11 -0.08 0.00 -0.01 -0.01 0.01 0.04 0.03 18 1 0.05 0.02 -0.11 -0.03 -0.01 0.07 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.01 0.00 0.01 -0.11 0.00 -0.12 0.00 0.00 -0.01 21 1 -0.01 0.02 0.00 0.04 -0.07 0.00 0.01 -0.01 0.00 22 6 0.00 0.00 0.00 -0.04 -0.03 0.01 0.00 0.00 0.00 23 1 0.00 -0.02 0.01 -0.03 0.51 -0.31 0.00 0.00 0.00 24 1 -0.02 0.00 0.00 0.53 -0.13 0.16 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 26 1 0.01 0.00 0.01 0.18 -0.06 0.08 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 -0.33 0.07 0.32 0.01 0.00 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.06 -0.05 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3219.8586 3234.6534 3237.9716 Red. masses -- 1.0597 1.0846 1.0756 Frc consts -- 6.4733 6.6861 6.6442 IR Inten -- 47.2340 22.3929 12.3312 Raman Activ -- 105.4116 29.5823 27.8501 Depolar (P) -- 0.2119 0.5824 0.4268 Depolar (U) -- 0.3497 0.7361 0.5983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.05 0.00 0.02 0.77 0.04 0.36 -0.05 0.00 -0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.03 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.01 12 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.10 -0.25 0.19 15 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.05 0.02 0.10 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.02 17 1 -0.02 -0.06 -0.05 0.00 0.01 0.00 -0.12 -0.32 -0.23 18 1 -0.02 0.00 0.04 0.00 0.00 0.01 0.03 0.01 -0.06 19 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.02 -0.02 -0.04 20 1 0.15 -0.01 0.17 -0.08 0.01 -0.09 0.42 -0.02 0.48 21 1 -0.05 0.09 0.00 0.04 -0.06 0.00 -0.15 0.25 -0.01 22 6 0.03 0.01 0.00 0.01 -0.02 0.01 0.00 -0.03 0.02 23 1 0.01 -0.21 0.12 0.00 0.20 -0.12 -0.01 0.32 -0.20 24 1 -0.39 0.09 -0.11 -0.15 0.03 -0.04 -0.02 0.00 0.00 25 6 0.01 0.00 -0.06 -0.01 0.00 0.00 -0.01 0.00 0.01 26 1 0.40 -0.15 0.19 0.13 -0.05 0.07 0.03 -0.01 0.02 27 1 -0.47 0.10 0.46 0.04 -0.01 -0.05 0.11 -0.03 -0.12 28 6 0.00 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 29 1 0.11 -0.09 -0.02 -0.28 0.24 0.04 -0.08 0.07 0.01 30 1 -0.08 -0.03 -0.04 0.03 0.00 0.01 0.04 0.01 0.02 76 77 78 A A A Frequencies -- 3240.9105 3243.9140 3249.4266 Red. masses -- 1.0934 1.1008 1.0920 Frc consts -- 6.7663 6.8252 6.7931 IR Inten -- 59.7457 25.3241 25.3027 Raman Activ -- 149.7097 125.6428 88.0460 Depolar (P) -- 0.1169 0.7192 0.4501 Depolar (U) -- 0.2093 0.8366 0.6208 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.10 -0.01 -0.05 -0.14 -0.01 -0.07 0.24 0.01 0.11 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 8 1 -0.03 0.00 0.04 0.07 0.00 -0.09 0.05 0.00 -0.06 9 1 0.00 -0.02 -0.01 -0.01 -0.05 -0.02 -0.01 -0.04 -0.02 10 6 0.04 0.00 0.00 -0.06 0.01 0.02 -0.03 0.00 0.02 11 1 -0.43 0.00 -0.06 0.52 -0.01 0.08 0.27 0.00 0.04 12 1 -0.03 0.01 0.08 0.15 -0.06 -0.32 0.13 -0.05 -0.26 13 6 0.01 -0.04 0.05 0.00 0.00 -0.01 0.00 -0.01 0.03 14 1 -0.19 0.46 -0.36 0.02 -0.06 0.04 -0.07 0.17 -0.13 15 1 0.12 -0.04 -0.25 -0.01 0.00 0.01 0.10 -0.04 -0.22 16 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.04 0.00 -0.01 0.00 17 1 0.07 0.19 0.14 0.15 0.42 0.30 0.04 0.10 0.08 18 1 0.03 0.00 -0.07 -0.08 -0.03 0.17 0.03 0.01 -0.07 19 6 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 -0.02 20 1 0.22 -0.01 0.26 0.08 0.00 0.09 0.25 -0.01 0.29 21 1 -0.02 0.03 0.00 0.07 -0.13 0.00 -0.14 0.24 -0.01 22 6 0.01 -0.02 0.02 0.02 -0.03 0.02 -0.03 0.03 -0.02 23 1 0.00 0.25 -0.15 0.00 0.25 -0.15 0.00 -0.26 0.16 24 1 -0.14 0.03 -0.04 -0.27 0.05 -0.07 0.41 -0.08 0.11 25 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 26 1 0.07 -0.03 0.04 0.08 -0.03 0.04 -0.22 0.09 -0.12 27 1 0.09 -0.02 -0.09 0.06 -0.01 -0.07 -0.13 0.03 0.14 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 -0.05 0.04 0.01 0.03 -0.02 0.00 -0.05 0.05 0.01 30 1 0.02 0.01 0.01 -0.01 0.00 -0.01 0.04 0.01 0.02 79 80 81 A A A Frequencies -- 3253.4661 3254.5874 3270.0623 Red. masses -- 1.0879 1.0815 1.0979 Frc consts -- 6.7846 6.7493 6.9170 IR Inten -- 22.7522 89.4791 39.3249 Raman Activ -- 201.8437 72.1323 70.2807 Depolar (P) -- 0.1616 0.3275 0.3085 Depolar (U) -- 0.2782 0.4934 0.4715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.28 0.02 0.13 0.17 0.01 0.08 -0.07 0.00 -0.03 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.00 0.06 0.03 0.00 -0.04 0.01 0.00 -0.01 9 1 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 10 6 0.03 0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 11 1 -0.24 0.00 -0.04 0.17 0.00 0.03 0.02 0.00 0.00 12 1 -0.11 0.05 0.23 0.09 -0.04 -0.18 0.01 0.00 -0.02 13 6 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.00 0.00 0.01 14 1 0.06 -0.14 0.10 -0.06 0.14 -0.11 -0.01 0.02 -0.01 15 1 -0.13 0.04 0.29 0.11 -0.04 -0.26 0.02 -0.01 -0.05 16 6 0.00 -0.02 -0.03 0.00 0.02 0.03 0.00 0.01 0.01 17 1 0.11 0.30 0.22 -0.11 -0.30 -0.21 -0.04 -0.11 -0.08 18 1 -0.06 -0.03 0.13 0.08 0.03 -0.17 0.04 0.01 -0.09 19 6 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 0.00 20 1 0.17 0.00 0.19 -0.09 0.00 -0.10 -0.05 0.00 -0.05 21 1 -0.01 0.01 0.00 0.02 -0.02 0.00 0.07 -0.13 0.00 22 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.03 -0.02 0.02 23 1 0.00 0.06 -0.03 0.00 0.16 -0.09 0.00 0.19 -0.11 24 1 0.01 0.00 0.00 -0.14 0.03 -0.04 -0.34 0.07 -0.10 25 6 0.03 -0.01 0.01 0.00 0.00 0.01 0.07 -0.02 0.00 26 1 -0.30 0.11 -0.15 -0.08 0.03 -0.04 -0.57 0.21 -0.30 27 1 -0.05 0.01 0.06 0.11 -0.02 -0.10 -0.29 0.06 0.31 28 6 -0.02 0.03 0.01 -0.02 0.04 0.02 -0.01 -0.02 -0.01 29 1 0.36 -0.31 -0.06 0.48 -0.41 -0.07 -0.14 0.12 0.02 30 1 -0.17 -0.06 -0.08 -0.25 -0.09 -0.12 0.24 0.10 0.12 82 83 84 A A A Frequencies -- 3306.9520 3322.2667 3348.7310 Red. masses -- 1.0995 1.1018 1.0894 Frc consts -- 7.0843 7.1652 7.1976 IR Inten -- 32.4524 25.3844 7.2081 Raman Activ -- 60.9187 34.1844 48.5446 Depolar (P) -- 0.5998 0.7479 0.3168 Depolar (U) -- 0.7498 0.8558 0.4812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.00 -0.01 -0.11 -0.01 -0.05 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 0.78 -0.50 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.05 0.13 0.10 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 19 6 0.05 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.24 0.00 -0.29 -0.01 0.00 -0.02 0.00 0.00 0.00 21 1 -0.43 0.76 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 22 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.13 -0.08 0.00 0.02 -0.01 0.00 0.00 0.00 24 1 -0.14 0.03 -0.04 -0.04 0.01 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 26 1 -0.03 0.01 -0.02 -0.15 0.06 -0.08 0.00 0.00 0.00 27 1 -0.01 0.00 0.01 -0.05 0.01 0.06 0.00 0.00 0.00 28 6 -0.01 0.00 0.00 0.09 0.00 0.03 0.00 0.00 0.00 29 1 0.02 -0.02 0.00 -0.28 0.26 0.05 0.00 0.00 0.00 30 1 0.06 0.02 0.03 -0.75 -0.31 -0.36 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1035.401862833.871543135.97558 X 0.99999 0.00382 -0.00115 Y -0.00380 0.99985 0.01671 Z 0.00121 -0.01671 0.99986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08365 0.03056 0.02762 Rotational constants (GHZ): 1.74303 0.63685 0.57550 Zero-point vibrational energy 768217.7 (Joules/Mol) 183.60844 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.68 116.35 167.42 238.24 289.17 (Kelvin) 383.60 409.89 467.80 531.37 655.15 684.00 743.51 749.00 788.10 862.53 963.32 1016.40 1127.59 1151.97 1196.37 1268.37 1278.86 1297.18 1302.81 1379.88 1388.97 1435.15 1440.39 1467.29 1518.25 1543.73 1572.46 1607.99 1626.51 1685.14 1715.96 1750.85 1836.41 1849.52 1870.05 1884.49 1894.18 1955.76 1985.29 2033.45 2040.35 2065.57 2075.76 2126.10 2129.70 2149.08 2153.98 2165.80 2182.60 2199.91 2244.19 2350.35 2355.94 2357.71 2364.37 2377.43 2384.13 2387.60 2392.45 2461.48 2619.00 4569.96 4596.16 4601.15 4606.82 4613.52 4624.71 4632.65 4653.94 4658.71 4662.94 4667.26 4675.19 4681.01 4682.62 4704.88 4757.96 4779.99 4818.07 Zero-point correction= 0.292599 (Hartree/Particle) Thermal correction to Energy= 0.303025 Thermal correction to Enthalpy= 0.303969 Thermal correction to Gibbs Free Energy= 0.256372 Sum of electronic and zero-point Energies= -461.909118 Sum of electronic and thermal Energies= -461.898691 Sum of electronic and thermal Enthalpies= -461.897747 Sum of electronic and thermal Free Energies= -461.945344 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 190.151 41.445 100.176 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.599 Vibrational 188.374 35.483 28.419 Vibration 1 0.597 1.973 4.404 Vibration 2 0.600 1.962 3.870 Vibration 3 0.608 1.936 3.160 Vibration 4 0.624 1.885 2.485 Vibration 5 0.638 1.838 2.124 Vibration 6 0.672 1.734 1.618 Vibration 7 0.683 1.702 1.504 Vibration 8 0.709 1.625 1.284 Vibration 9 0.742 1.535 1.083 Vibration 10 0.814 1.349 0.780 Vibration 11 0.832 1.305 0.723 Vibration 12 0.872 1.213 0.618 Vibration 13 0.876 1.204 0.609 Vibration 14 0.903 1.145 0.549 Vibration 15 0.958 1.033 0.451 Q Log10(Q) Ln(Q) Total Bot 0.119424-117 -117.922907 -271.527527 Total V=0 0.460099D+17 16.662851 38.367632 Vib (Bot) 0.135526-131 -131.867978 -303.637240 Vib (Bot) 1 0.334972D+01 0.525009 1.208877 Vib (Bot) 2 0.254625D+01 0.405900 0.934620 Vib (Bot) 3 0.175769D+01 0.244943 0.564001 Vib (Bot) 4 0.121879D+01 0.085929 0.197859 Vib (Bot) 5 0.991737D+00 -0.003604 -0.008298 Vib (Bot) 6 0.726114D+00 -0.138995 -0.320048 Vib (Bot) 7 0.673118D+00 -0.171909 -0.395834 Vib (Bot) 8 0.576374D+00 -0.239296 -0.550998 Vib (Bot) 9 0.493184D+00 -0.306991 -0.706873 Vib (Bot) 10 0.374964D+00 -0.426010 -0.980925 Vib (Bot) 11 0.353181D+00 -0.452003 -1.040774 Vib (Bot) 12 0.313281D+00 -0.504066 -1.160654 Vib (Bot) 13 0.309897D+00 -0.508783 -1.171516 Vib (Bot) 14 0.287115D+00 -0.541945 -1.247874 Vib (Bot) 15 0.249208D+00 -0.603439 -1.389469 Vib (V=0) 0.522131D+03 2.717780 6.257919 Vib (V=0) 1 0.388683D+01 0.589596 1.357595 Vib (V=0) 2 0.309487D+01 0.490643 1.129747 Vib (V=0) 3 0.232742D+01 0.366876 0.844762 Vib (V=0) 4 0.181736D+01 0.259442 0.597387 Vib (V=0) 5 0.161065D+01 0.207001 0.476637 Vib (V=0) 6 0.138161D+01 0.140387 0.323252 Vib (V=0) 7 0.133850D+01 0.126620 0.291552 Vib (V=0) 8 0.126302D+01 0.101412 0.233510 Vib (V=0) 9 0.120230D+01 0.080014 0.184239 Vib (V=0) 10 0.112498D+01 0.051144 0.117764 Vib (V=0) 11 0.111216D+01 0.046166 0.106302 Vib (V=0) 12 0.109004D+01 0.037442 0.086213 Vib (V=0) 13 0.108825D+01 0.036728 0.084569 Vib (V=0) 14 0.107657D+01 0.032043 0.073782 Vib (V=0) 15 0.105866D+01 0.024758 0.057007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.108587D+07 6.035777 13.897891 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031949 0.000020227 -0.000043454 2 6 -0.000000506 -0.000013376 0.000005186 3 6 -0.000010916 0.000016006 -0.000012788 4 6 0.000018915 -0.000022599 0.000037076 5 1 0.000007441 -0.000000406 0.000002925 6 1 0.000001980 -0.000003301 -0.000001025 7 6 0.000003799 0.000006572 -0.000006521 8 1 -0.000005114 0.000001608 -0.000000815 9 1 0.000000112 -0.000004847 0.000000468 10 6 -0.000010937 -0.000001848 -0.000003543 11 1 -0.000001593 -0.000001138 0.000004360 12 1 0.000005831 -0.000002755 0.000003679 13 6 0.000004919 -0.000000801 0.000005053 14 1 -0.000002570 0.000001589 -0.000000665 15 1 -0.000001520 0.000001296 -0.000006403 16 6 0.000004423 -0.000006330 0.000011448 17 1 -0.000000673 0.000004134 -0.000006117 18 1 0.000006168 0.000000411 0.000004130 19 6 0.000013658 -0.000016984 0.000002094 20 1 0.000010371 0.000010360 -0.000005690 21 1 -0.000003110 -0.000007751 0.000003053 22 6 -0.000007790 0.000019824 -0.000014468 23 1 0.000005962 0.000003427 0.000012165 24 1 0.000004063 -0.000001452 -0.000002802 25 6 -0.000014861 -0.000019293 -0.000022664 26 1 -0.000013380 0.000007498 0.000005060 27 1 0.000006180 0.000009137 0.000004492 28 6 0.000030290 0.000005730 0.000036947 29 1 -0.000005382 -0.000005839 -0.000005012 30 1 -0.000013813 0.000000903 -0.000006168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043454 RMS 0.000012015 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027876 RMS 0.000005939 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 --- 0.00160 0.00223 0.00320 0.00494 0.00886 Eigenvalues --- 0.01460 0.01649 0.01767 0.01956 0.02390 Eigenvalues --- 0.02652 0.03390 0.03580 0.03610 0.04581 Eigenvalues --- 0.04637 0.04706 0.04742 0.04889 0.05121 Eigenvalues --- 0.05221 0.05243 0.05466 0.05498 0.06293 Eigenvalues --- 0.06807 0.06873 0.07105 0.07324 0.07474 Eigenvalues --- 0.08145 0.08284 0.08797 0.09112 0.09150 Eigenvalues --- 0.09287 0.09382 0.09690 0.10843 0.12236 Eigenvalues --- 0.12320 0.12487 0.12576 0.13778 0.14477 Eigenvalues --- 0.16109 0.18487 0.20366 0.20865 0.21162 Eigenvalues --- 0.23249 0.23313 0.23899 0.24909 0.25882 Eigenvalues --- 0.26969 0.27534 0.28417 0.29853 0.30359 Eigenvalues --- 0.31534 0.33464 0.35682 0.35809 0.36362 Eigenvalues --- 0.36408 0.36491 0.36619 0.36714 0.37095 Eigenvalues --- 0.37116 0.37313 0.37347 0.37474 0.37553 Eigenvalues --- 0.37748 0.37857 0.38067 0.38578 0.39103 Eigenvalues --- 0.40068 0.41028 0.58042 0.65603 Angle between quadratic step and forces= 75.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039855 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54681 -0.00003 0.00000 -0.00003 -0.00003 2.54678 R2 2.04446 0.00001 0.00000 0.00002 0.00002 2.04448 R3 2.86385 0.00001 0.00000 0.00019 0.00019 2.86404 R4 2.51544 0.00001 0.00000 0.00002 0.00002 2.51546 R5 2.02881 0.00000 0.00000 0.00000 0.00000 2.02882 R6 2.85470 0.00000 0.00000 0.00000 0.00000 2.85470 R7 2.77944 0.00001 0.00000 0.00002 0.00002 2.77946 R8 2.88328 0.00000 0.00000 0.00000 0.00000 2.88328 R9 2.87084 0.00001 0.00000 0.00002 0.00002 2.87086 R10 2.05648 0.00000 0.00000 0.00001 0.00001 2.05649 R11 2.05303 0.00000 0.00000 0.00001 0.00001 2.05304 R12 2.90599 0.00000 0.00000 0.00000 0.00000 2.90599 R13 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R14 2.05133 0.00001 0.00000 0.00002 0.00002 2.05134 R15 2.90349 0.00001 0.00000 0.00002 0.00002 2.90351 R16 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R17 2.05127 0.00001 0.00000 0.00002 0.00002 2.05129 R18 2.91127 0.00000 0.00000 0.00003 0.00003 2.91129 R19 2.04722 0.00001 0.00000 0.00003 0.00003 2.04725 R20 2.05343 0.00001 0.00000 0.00000 0.00000 2.05344 R21 2.04654 0.00001 0.00000 0.00003 0.00003 2.04657 R22 2.03879 0.00000 0.00000 -0.00001 -0.00001 2.03878 R23 3.05557 -0.00002 0.00000 -0.00013 -0.00013 3.05543 R24 2.04944 0.00001 0.00000 0.00003 0.00003 2.04946 R25 2.04809 0.00000 0.00000 0.00001 0.00001 2.04811 R26 2.98376 0.00000 0.00000 0.00003 0.00003 2.98378 R27 2.04598 0.00002 0.00000 0.00004 0.00004 2.04602 R28 2.04973 0.00000 0.00000 0.00002 0.00002 2.04975 R29 3.04817 -0.00001 0.00000 -0.00013 -0.00013 3.04804 R30 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R31 2.03611 0.00001 0.00000 0.00002 0.00002 2.03614 A1 1.99717 0.00001 0.00000 0.00003 0.00003 1.99720 A2 2.00255 -0.00002 0.00000 -0.00019 -0.00019 2.00236 A3 1.91862 0.00000 0.00000 -0.00005 -0.00005 1.91858 A4 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 A5 2.18035 0.00000 0.00000 -0.00003 -0.00003 2.18032 A6 2.03696 0.00000 0.00000 0.00004 0.00004 2.03700 A7 2.06639 0.00000 0.00000 -0.00003 -0.00003 2.06636 A8 2.11629 0.00000 0.00000 0.00004 0.00004 2.11633 A9 2.09957 0.00000 0.00000 -0.00001 -0.00001 2.09957 A10 2.12199 -0.00001 0.00000 -0.00004 -0.00004 2.12195 A11 1.88599 0.00001 0.00000 0.00011 0.00011 1.88611 A12 2.13391 0.00001 0.00000 0.00001 0.00001 2.13392 A13 1.90793 0.00000 0.00000 0.00007 0.00007 1.90799 A14 1.90352 0.00000 0.00000 -0.00001 -0.00001 1.90351 A15 1.95189 0.00000 0.00000 -0.00007 -0.00007 1.95182 A16 1.86203 0.00000 0.00000 0.00001 0.00001 1.86204 A17 1.91156 0.00000 0.00000 -0.00001 -0.00001 1.91155 A18 1.92466 0.00000 0.00000 0.00002 0.00002 1.92468 A19 1.92295 0.00000 0.00000 0.00006 0.00006 1.92301 A20 1.91326 0.00000 0.00000 -0.00003 -0.00003 1.91323 A21 1.90217 0.00000 0.00000 -0.00007 -0.00007 1.90210 A22 1.88353 0.00000 0.00000 0.00001 0.00001 1.88354 A23 1.93310 0.00000 0.00000 0.00003 0.00003 1.93312 A24 1.90871 0.00000 0.00000 0.00001 0.00001 1.90872 A25 1.93382 0.00000 0.00000 0.00003 0.00003 1.93385 A26 1.90319 0.00000 0.00000 -0.00004 -0.00004 1.90315 A27 1.92409 0.00000 0.00000 0.00003 0.00003 1.92412 A28 1.88126 0.00000 0.00000 -0.00002 -0.00002 1.88125 A29 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A30 1.90864 0.00000 0.00000 -0.00003 -0.00003 1.90861 A31 1.96307 0.00000 0.00000 0.00001 0.00001 1.96308 A32 1.90715 0.00000 0.00000 -0.00004 -0.00004 1.90710 A33 1.91173 0.00000 0.00000 0.00001 0.00001 1.91173 A34 1.90040 0.00000 0.00000 -0.00004 -0.00004 1.90036 A35 1.91013 0.00000 0.00000 0.00005 0.00005 1.91018 A36 1.86896 0.00000 0.00000 0.00001 0.00001 1.86898 A37 1.94722 0.00000 0.00000 0.00017 0.00017 1.94739 A38 2.00045 0.00000 0.00000 -0.00016 -0.00016 2.00028 A39 1.79022 0.00000 0.00000 -0.00003 -0.00003 1.79019 A40 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A41 1.88282 0.00001 0.00000 0.00007 0.00007 1.88290 A42 1.94507 -0.00001 0.00000 -0.00003 -0.00003 1.94504 A43 1.91412 0.00001 0.00000 0.00012 0.00012 1.91424 A44 1.87360 0.00000 0.00000 0.00003 0.00003 1.87363 A45 2.02366 -0.00002 0.00000 -0.00013 -0.00013 2.02353 A46 1.87544 0.00000 0.00000 0.00000 0.00000 1.87544 A47 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A48 1.89264 0.00001 0.00000 -0.00002 -0.00002 1.89263 A49 1.88464 -0.00001 0.00000 -0.00004 -0.00004 1.88460 A50 1.88423 -0.00001 0.00000 -0.00006 -0.00006 1.88417 A51 2.02779 0.00001 0.00000 -0.00004 -0.00004 2.02775 A52 1.87959 0.00000 0.00000 -0.00001 -0.00001 1.87959 A53 1.85906 0.00000 0.00000 0.00003 0.00003 1.85909 A54 1.92320 0.00000 0.00000 0.00012 0.00012 1.92332 A55 1.74862 0.00000 0.00000 0.00000 0.00000 1.74863 A56 1.95074 0.00000 0.00000 0.00000 0.00000 1.95074 A57 2.01724 -0.00001 0.00000 -0.00017 -0.00017 2.01707 A58 1.93702 0.00001 0.00000 0.00014 0.00014 1.93717 A59 1.89714 0.00000 0.00000 0.00003 0.00003 1.89717 A60 1.90726 0.00000 0.00000 0.00001 0.00001 1.90727 D1 3.06585 0.00000 0.00000 0.00002 0.00002 3.06586 D2 -0.61217 0.00001 0.00000 0.00017 0.00017 -0.61200 D3 -0.97591 0.00000 0.00000 -0.00021 -0.00021 -0.97611 D4 1.62926 0.00000 0.00000 -0.00005 -0.00005 1.62921 D5 -0.84314 0.00000 0.00000 0.00015 0.00015 -0.84300 D6 -2.89593 0.00000 0.00000 -0.00002 -0.00002 -2.89595 D7 1.19122 0.00000 0.00000 0.00011 0.00011 1.19133 D8 1.43710 0.00000 0.00000 -0.00003 -0.00003 1.43707 D9 -0.61569 -0.00001 0.00000 -0.00019 -0.00019 -0.61588 D10 -2.81172 0.00000 0.00000 -0.00006 -0.00006 -2.81179 D11 -0.06952 0.00000 0.00000 -0.00014 -0.00014 -0.06966 D12 3.02569 0.00000 0.00000 0.00008 0.00008 3.02577 D13 3.08522 0.00000 0.00000 -0.00019 -0.00019 3.08504 D14 -0.10275 0.00000 0.00000 0.00003 0.00003 -0.10272 D15 1.90304 0.00000 0.00000 -0.00042 -0.00042 1.90262 D16 -2.35035 0.00000 0.00000 -0.00038 -0.00038 -2.35073 D17 -0.21690 0.00000 0.00000 -0.00041 -0.00041 -0.21731 D18 -1.22559 0.00000 0.00000 -0.00047 -0.00047 -1.22606 D19 0.80420 0.00000 0.00000 -0.00043 -0.00043 0.80377 D20 2.93765 0.00000 0.00000 -0.00046 -0.00046 2.93719 D21 -0.74136 0.00001 0.00000 0.00020 0.00020 -0.74116 D22 3.01236 0.00000 0.00000 -0.00001 -0.00001 3.01235 D23 2.44615 0.00000 0.00000 -0.00001 -0.00001 2.44614 D24 -0.08331 -0.00001 0.00000 -0.00022 -0.00022 -0.08353 D25 -0.19659 0.00000 0.00000 0.00034 0.00034 -0.19625 D26 -2.30923 0.00000 0.00000 0.00041 0.00041 -2.30882 D27 1.93162 0.00000 0.00000 0.00042 0.00042 1.93204 D28 2.89775 0.00000 0.00000 0.00056 0.00056 2.89830 D29 0.78511 0.00001 0.00000 0.00063 0.00063 0.78574 D30 -1.25722 0.00001 0.00000 0.00063 0.00063 -1.25659 D31 1.11754 0.00000 0.00000 0.00026 0.00026 1.11780 D32 -3.00462 0.00000 0.00000 0.00027 0.00027 -3.00435 D33 -0.89373 -0.00002 0.00000 0.00012 0.00012 -0.89360 D34 -2.56492 0.00000 0.00000 0.00040 0.00040 -2.56451 D35 -0.40389 0.00000 0.00000 0.00041 0.00041 -0.40348 D36 1.70700 -0.00002 0.00000 0.00026 0.00026 1.70727 D37 2.93055 0.00000 0.00000 0.00042 0.00042 2.93097 D38 -1.28234 0.00000 0.00000 0.00045 0.00045 -1.28189 D39 0.80615 0.00000 0.00000 0.00040 0.00040 0.80655 D40 0.81271 0.00000 0.00000 0.00039 0.00039 0.81310 D41 2.88301 0.00000 0.00000 0.00041 0.00041 2.88342 D42 -1.31169 0.00000 0.00000 0.00036 0.00036 -1.31133 D43 -1.23133 0.00000 0.00000 0.00037 0.00037 -1.23096 D44 0.83897 0.00000 0.00000 0.00040 0.00040 0.83937 D45 2.92746 0.00000 0.00000 0.00034 0.00034 2.92780 D46 3.05114 0.00000 0.00000 -0.00014 -0.00014 3.05100 D47 0.98327 0.00000 0.00000 -0.00011 -0.00011 0.98316 D48 -1.11231 0.00000 0.00000 -0.00008 -0.00008 -1.11238 D49 0.93291 0.00000 0.00000 -0.00018 -0.00018 0.93273 D50 -1.13496 0.00000 0.00000 -0.00015 -0.00015 -1.13511 D51 3.05265 0.00000 0.00000 -0.00012 -0.00012 3.05253 D52 -1.14074 0.00000 0.00000 -0.00022 -0.00022 -1.14096 D53 3.07458 0.00000 0.00000 -0.00019 -0.00019 3.07439 D54 0.97900 0.00000 0.00000 -0.00015 -0.00015 0.97885 D55 0.79753 0.00000 0.00000 -0.00030 -0.00030 0.79723 D56 2.91402 0.00000 0.00000 -0.00037 -0.00037 2.91365 D57 -1.33159 0.00000 0.00000 -0.00035 -0.00035 -1.33194 D58 2.93009 0.00000 0.00000 -0.00023 -0.00023 2.92985 D59 -1.23660 0.00000 0.00000 -0.00030 -0.00030 -1.23691 D60 0.80097 0.00000 0.00000 -0.00028 -0.00028 0.80068 D61 -1.29476 0.00000 0.00000 -0.00026 -0.00026 -1.29502 D62 0.82174 0.00000 0.00000 -0.00033 -0.00033 0.82141 D63 2.85931 0.00000 0.00000 -0.00031 -0.00031 2.85900 D64 -2.30207 0.00001 0.00000 -0.00047 -0.00047 -2.30254 D65 1.94869 0.00000 0.00000 -0.00055 -0.00055 1.94814 D66 -0.16961 0.00000 0.00000 -0.00047 -0.00047 -0.17008 D67 1.92366 0.00000 0.00000 -0.00068 -0.00068 1.92298 D68 -0.10876 -0.00001 0.00000 -0.00076 -0.00076 -0.10952 D69 -2.22707 -0.00001 0.00000 -0.00067 -0.00067 -2.22774 D70 -0.15353 0.00000 0.00000 -0.00071 -0.00071 -0.15424 D71 -2.18596 0.00000 0.00000 -0.00078 -0.00078 -2.18674 D72 1.97892 -0.00001 0.00000 -0.00070 -0.00070 1.97822 D73 -1.29800 0.00000 0.00000 0.00058 0.00058 -1.29742 D74 2.95758 0.00001 0.00000 0.00064 0.00064 2.95822 D75 0.78793 0.00000 0.00000 0.00056 0.00056 0.78850 D76 0.85276 0.00000 0.00000 0.00065 0.00065 0.85341 D77 -1.17484 0.00001 0.00000 0.00071 0.00071 -1.17413 D78 2.93870 0.00000 0.00000 0.00064 0.00064 2.93933 D79 2.87708 0.00000 0.00000 0.00064 0.00064 2.87772 D80 0.84948 0.00000 0.00000 0.00070 0.00070 0.85018 D81 -1.32017 0.00000 0.00000 0.00062 0.00062 -1.31954 D82 -0.29872 0.00000 0.00000 -0.00028 -0.00028 -0.29899 D83 1.76421 0.00000 0.00000 -0.00022 -0.00022 1.76399 D84 -2.42099 0.00001 0.00000 -0.00010 -0.00010 -2.42109 D85 1.80102 0.00000 0.00000 -0.00033 -0.00033 1.80070 D86 -2.41923 0.00000 0.00000 -0.00027 -0.00027 -2.41950 D87 -0.32125 0.00000 0.00000 -0.00015 -0.00015 -0.32140 D88 -2.44818 0.00000 0.00000 -0.00026 -0.00026 -2.44844 D89 -0.38525 0.00000 0.00000 -0.00020 -0.00020 -0.38546 D90 1.71273 0.00001 0.00000 -0.00008 -0.00008 1.71265 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001411 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-3.770568D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3477 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,28) 1.5155 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3311 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0736 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5106 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5258 -DE/DX = 0.0 ! ! R9 R(4,19) 1.5192 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0882 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0864 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5378 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0842 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0855 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5365 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0845 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0855 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5406 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0833 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0866 -DE/DX = 0.0 ! ! R21 R(19,20) 1.083 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0789 -DE/DX = 0.0 ! ! R23 R(19,22) 1.6169 -DE/DX = 0.0 ! ! R24 R(22,23) 1.0845 -DE/DX = 0.0 ! ! R25 R(22,24) 1.0838 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5789 -DE/DX = 0.0 ! ! R27 R(25,26) 1.0827 -DE/DX = 0.0 ! ! R28 R(25,27) 1.0847 -DE/DX = 0.0 ! ! R29 R(25,28) 1.613 -DE/DX = 0.0 ! ! R30 R(28,29) 1.0813 -DE/DX = 0.0 ! ! R31 R(28,30) 1.0775 -DE/DX = 0.0 ! ! A1 A(4,1,5) 114.4294 -DE/DX = 0.0 ! ! A2 A(4,1,28) 114.7375 -DE/DX = 0.0 ! ! A3 A(5,1,28) 109.9289 -DE/DX = 0.0 ! ! A4 A(3,2,6) 118.3617 -DE/DX = 0.0 ! ! A5 A(3,2,7) 124.925 -DE/DX = 0.0 ! ! A6 A(6,2,7) 116.7092 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.3953 -DE/DX = 0.0 ! ! A8 A(2,3,16) 121.2543 -DE/DX = 0.0 ! ! A9 A(4,3,16) 120.2967 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.581 -DE/DX = 0.0 ! ! A11 A(1,4,19) 108.0594 -DE/DX = 0.0 ! ! A12 A(3,4,19) 122.264 -DE/DX = 0.0 ! ! A13 A(2,7,8) 109.3161 -DE/DX = 0.0 ! ! A14 A(2,7,9) 109.0637 -DE/DX = 0.0 ! ! A15 A(2,7,10) 111.8352 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.6867 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.5244 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.2751 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.1769 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.622 -DE/DX = 0.0 ! ! A21 A(7,10,13) 108.9864 -DE/DX = 0.0 ! ! A22 A(11,10,12) 107.9181 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.7583 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.3612 -DE/DX = 0.0 ! ! A25 A(10,13,14) 110.7998 -DE/DX = 0.0 ! ! A26 A(10,13,15) 109.0448 -DE/DX = 0.0 ! ! A27 A(10,13,16) 110.242 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7884 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.56 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.3569 -DE/DX = 0.0 ! ! A31 A(3,16,13) 112.4755 -DE/DX = 0.0 ! ! A32 A(3,16,17) 109.2714 -DE/DX = 0.0 ! ! A33 A(3,16,18) 109.5338 -DE/DX = 0.0 ! ! A34 A(13,16,17) 108.8848 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.4424 -DE/DX = 0.0 ! ! A36 A(17,16,18) 107.0838 -DE/DX = 0.0 ! ! A37 A(4,19,20) 111.5676 -DE/DX = 0.0 ! ! A38 A(4,19,21) 114.6173 -DE/DX = 0.0 ! ! A39 A(4,19,22) 102.5722 -DE/DX = 0.0 ! ! A40 A(20,19,21) 108.507 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.8778 -DE/DX = 0.0 ! ! A42 A(21,19,22) 111.4444 -DE/DX = 0.0 ! ! A43 A(19,22,23) 109.6711 -DE/DX = 0.0 ! ! A44 A(19,22,24) 107.3491 -DE/DX = 0.0 ! ! A45 A(19,22,25) 115.9472 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.4549 -DE/DX = 0.0 ! ! A47 A(23,22,25) 107.6782 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.4405 -DE/DX = 0.0 ! ! A49 A(22,25,26) 107.9817 -DE/DX = 0.0 ! ! A50 A(22,25,27) 107.9585 -DE/DX = 0.0 ! ! A51 A(22,25,28) 116.1836 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.6928 -DE/DX = 0.0 ! ! A53 A(26,25,28) 106.5163 -DE/DX = 0.0 ! ! A54 A(27,25,28) 110.1913 -DE/DX = 0.0 ! ! A55 A(1,28,25) 100.1887 -DE/DX = 0.0 ! ! A56 A(1,28,29) 111.7694 -DE/DX = 0.0 ! ! A57 A(1,28,30) 115.5792 -DE/DX = 0.0 ! ! A58 A(25,28,29) 110.9832 -DE/DX = 0.0 ! ! A59 A(25,28,30) 108.6982 -DE/DX = 0.0 ! ! A60 A(29,28,30) 109.2778 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 175.6602 -DE/DX = 0.0 ! ! D2 D(5,1,4,19) -35.0747 -DE/DX = 0.0 ! ! D3 D(28,1,4,3) -55.9153 -DE/DX = 0.0 ! ! D4 D(28,1,4,19) 93.3498 -DE/DX = 0.0 ! ! D5 D(4,1,28,25) -48.3086 -DE/DX = 0.0 ! ! D6 D(4,1,28,29) -165.9247 -DE/DX = 0.0 ! ! D7 D(4,1,28,30) 68.2519 -DE/DX = 0.0 ! ! D8 D(5,1,28,25) 82.3396 -DE/DX = 0.0 ! ! D9 D(5,1,28,29) -35.2765 -DE/DX = 0.0 ! ! D10 D(5,1,28,30) -161.1 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -3.9833 -DE/DX = 0.0 ! ! D12 D(6,2,3,16) 173.3593 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 176.7703 -DE/DX = 0.0 ! ! D14 D(7,2,3,16) -5.8871 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 109.0363 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) -134.6652 -DE/DX = 0.0 ! ! D17 D(3,2,7,10) -12.4273 -DE/DX = 0.0 ! ! D18 D(6,2,7,8) -70.2214 -DE/DX = 0.0 ! ! D19 D(6,2,7,9) 46.0771 -DE/DX = 0.0 ! ! D20 D(6,2,7,10) 168.315 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -42.4769 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) 172.5954 -DE/DX = 0.0 ! ! D23 D(16,3,4,1) 140.1542 -DE/DX = 0.0 ! ! D24 D(16,3,4,19) -4.7735 -DE/DX = 0.0 ! ! D25 D(2,3,16,13) -11.2638 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -132.3089 -DE/DX = 0.0 ! ! D27 D(2,3,16,18) 110.6739 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) 166.0287 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 44.9836 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) -72.0336 -DE/DX = 0.0 ! ! D31 D(1,4,19,20) 64.0302 -DE/DX = 0.0 ! ! D32 D(1,4,19,21) -172.1518 -DE/DX = 0.0 ! ! D33 D(1,4,19,22) -51.2068 -DE/DX = 0.0 ! ! D34 D(3,4,19,20) -146.9589 -DE/DX = 0.0 ! ! D35 D(3,4,19,21) -23.1409 -DE/DX = 0.0 ! ! D36 D(3,4,19,22) 97.8041 -DE/DX = 0.0 ! ! D37 D(2,7,10,11) 167.9082 -DE/DX = 0.0 ! ! D38 D(2,7,10,12) -73.4724 -DE/DX = 0.0 ! ! D39 D(2,7,10,13) 46.1891 -DE/DX = 0.0 ! ! D40 D(8,7,10,11) 46.5649 -DE/DX = 0.0 ! ! D41 D(8,7,10,12) 165.1843 -DE/DX = 0.0 ! ! D42 D(8,7,10,13) -75.1543 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -70.5498 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) 48.0696 -DE/DX = 0.0 ! ! D45 D(9,7,10,13) 167.731 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) 174.8173 -DE/DX = 0.0 ! ! D47 D(7,10,13,15) 56.3372 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) -63.7305 -DE/DX = 0.0 ! ! D49 D(11,10,13,14) 53.4517 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) -65.0284 -DE/DX = 0.0 ! ! D51 D(11,10,13,16) 174.9039 -DE/DX = 0.0 ! ! D52 D(12,10,13,14) -65.3596 -DE/DX = 0.0 ! ! D53 D(12,10,13,15) 176.1602 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) 56.0925 -DE/DX = 0.0 ! ! D55 D(10,13,16,3) 45.695 -DE/DX = 0.0 ! ! D56 D(10,13,16,17) 166.9613 -DE/DX = 0.0 ! ! D57 D(10,13,16,18) -76.2945 -DE/DX = 0.0 ! ! D58 D(14,13,16,3) 167.8816 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -70.8522 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 45.892 -DE/DX = 0.0 ! ! D61 D(15,13,16,3) -74.1843 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) 47.082 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) 163.8262 -DE/DX = 0.0 ! ! D64 D(4,19,22,23) -131.8988 -DE/DX = 0.0 ! ! D65 D(4,19,22,24) 111.6518 -DE/DX = 0.0 ! ! D66 D(4,19,22,25) -9.7181 -DE/DX = 0.0 ! ! D67 D(20,19,22,23) 110.2177 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) -6.2318 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) -127.6016 -DE/DX = 0.0 ! ! D70 D(21,19,22,23) -8.7969 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) -125.2463 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) 113.3838 -DE/DX = 0.0 ! ! D73 D(19,22,25,26) -74.3701 -DE/DX = 0.0 ! ! D74 D(19,22,25,27) 169.4568 -DE/DX = 0.0 ! ! D75 D(19,22,25,28) 45.1452 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) 48.8596 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) -67.3134 -DE/DX = 0.0 ! ! D78 D(23,22,25,28) 168.3749 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) 164.8447 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) 48.6717 -DE/DX = 0.0 ! ! D81 D(24,22,25,28) -75.64 -DE/DX = 0.0 ! ! D82 D(22,25,28,1) -17.1152 -DE/DX = 0.0 ! ! D83 D(22,25,28,29) 101.0819 -DE/DX = 0.0 ! ! D84 D(22,25,28,30) -138.7125 -DE/DX = 0.0 ! ! D85 D(26,25,28,1) 103.1911 -DE/DX = 0.0 ! ! D86 D(26,25,28,29) -138.6118 -DE/DX = 0.0 ! ! D87 D(26,25,28,30) -18.4063 -DE/DX = 0.0 ! ! D88 D(27,25,28,1) -140.2705 -DE/DX = 0.0 ! ! D89 D(27,25,28,29) -22.0734 -DE/DX = 0.0 ! ! D90 D(27,25,28,30) 98.1322 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RHF|3-21G|C12H18|SJP115|22-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||T itle Card Required||0,1|C,1.6490095446,-0.9653548902,-1.0088212375|C,- 1.2774137336,-0.8728392861,-0.8423097333|C,-0.4873810143,0.1346813904, -0.4781543913|C,0.8970636034,0.1525590519,-0.9744337818|H,2.6224936489 ,-0.8360052912,-1.4627664382|H,-0.8933568906,-1.5973137503,-1.53531486 75|C,-2.6966127091,-1.0748531519,-0.365760932|H,-3.3835754462,-0.87492 77924,-1.1857537118|H,-2.8337138493,-2.1169662641,-0.0909802972|C,-3.0 361424229,-0.1610521908,0.823552147|H,-4.1046018359,-0.1682490853,1.00 75959284|H,-2.5408077411,-0.5269866977,1.7174633222|C,-2.5460893817,1. 262343778,0.51613854|H,-2.8507137718,1.9513931887,1.2962214809|H,-2.99 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 14:46:35 2018.