Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8444. 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 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Wor k\hnt14_futureREACTANToptminPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.34118 -0.45881 1.24453 C 1.87579 -1.65776 0.32458 C 1.69154 -0.95874 -0.97683 C 0.88708 0.15192 -0.8622 C 1.77641 1.34492 -0.65879 C 2.70121 0.88638 0.53513 H 1.52226 -0.26086 1.95951 H 2.63916 -2.44915 0.28017 H 2.39207 1.59103 -1.54023 H 2.70969 1.68206 1.29855 C -2.57203 1.29394 0.46553 C -1.0394 1.27625 0.37187 C -0.50823 0.1163 -0.43203 C -1.27973 -0.93983 -0.76382 C -2.72078 -1.07421 -0.38027 C -3.12161 -0.11001 0.74637 H -2.89321 1.99686 1.2553 H -0.68536 2.23377 -0.06299 H -3.34754 -0.88681 -1.27831 H -2.72708 -0.48033 1.71198 H 0.96016 -2.11248 0.73761 H 3.21556 -0.78262 1.83184 H 3.73126 0.80473 0.14453 H 1.2183 2.25975 -0.40197 H -0.59935 1.22226 1.38985 H -2.99783 1.67631 -0.48255 H -4.22086 -0.07972 0.85063 H -2.93478 -2.11795 -0.075 H -0.88229 -1.76467 -1.35451 H 2.52574 -0.98847 -1.66918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5813 estimate D2E/DX2 ! ! R2 R(1,6) 1.5628 estimate D2E/DX2 ! ! R3 R(1,7) 1.105 estimate D2E/DX2 ! ! R4 R(1,22) 1.102 estimate D2E/DX2 ! ! R5 R(2,3) 1.4887 estimate D2E/DX2 ! ! R6 R(2,8) 1.1005 estimate D2E/DX2 ! ! R7 R(2,21) 1.1026 estimate D2E/DX2 ! ! R8 R(3,4) 1.3762 estimate D2E/DX2 ! ! R9 R(3,30) 1.0845 estimate D2E/DX2 ! ! R10 R(4,5) 1.5018 estimate D2E/DX2 ! ! R11 R(4,13) 1.4605 estimate D2E/DX2 ! ! R12 R(5,6) 1.5783 estimate D2E/DX2 ! ! R13 R(5,9) 1.103 estimate D2E/DX2 ! ! R14 R(5,24) 1.102 estimate D2E/DX2 ! ! R15 R(6,10) 1.1027 estimate D2E/DX2 ! ! R16 R(6,23) 1.1046 estimate D2E/DX2 ! ! R17 R(11,12) 1.5356 estimate D2E/DX2 ! ! R18 R(11,16) 1.5336 estimate D2E/DX2 ! ! R19 R(11,17) 1.105 estimate D2E/DX2 ! ! R20 R(11,26) 1.1074 estimate D2E/DX2 ! ! R21 R(12,13) 1.5079 estimate D2E/DX2 ! ! R22 R(12,18) 1.1096 estimate D2E/DX2 ! ! R23 R(12,25) 1.1103 estimate D2E/DX2 ! ! R24 R(13,14) 1.3493 estimate D2E/DX2 ! ! R25 R(14,15) 1.4973 estimate D2E/DX2 ! ! R26 R(14,29) 1.0896 estimate D2E/DX2 ! ! R27 R(15,16) 1.5361 estimate D2E/DX2 ! ! R28 R(15,19) 1.111 estimate D2E/DX2 ! ! R29 R(15,28) 1.1083 estimate D2E/DX2 ! ! R30 R(16,20) 1.1069 estimate D2E/DX2 ! ! R31 R(16,27) 1.1046 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.1519 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1065 estimate D2E/DX2 ! ! A3 A(2,1,22) 108.7116 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.0739 estimate D2E/DX2 ! ! A5 A(6,1,22) 108.1834 estimate D2E/DX2 ! ! A6 A(7,1,22) 107.208 estimate D2E/DX2 ! ! A7 A(1,2,3) 100.8939 estimate D2E/DX2 ! ! A8 A(1,2,8) 111.3825 estimate D2E/DX2 ! ! A9 A(1,2,21) 109.826 estimate D2E/DX2 ! ! A10 A(3,2,8) 112.8461 estimate D2E/DX2 ! ! A11 A(3,2,21) 114.7291 estimate D2E/DX2 ! ! A12 A(8,2,21) 107.1328 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.2403 estimate D2E/DX2 ! ! A14 A(2,3,30) 116.7444 estimate D2E/DX2 ! ! A15 A(4,3,30) 121.6651 estimate D2E/DX2 ! ! A16 A(3,4,5) 107.8318 estimate D2E/DX2 ! ! A17 A(3,4,13) 124.2846 estimate D2E/DX2 ! ! A18 A(5,4,13) 123.0375 estimate D2E/DX2 ! ! A19 A(4,5,6) 102.6298 estimate D2E/DX2 ! ! A20 A(4,5,9) 113.55 estimate D2E/DX2 ! ! A21 A(4,5,24) 113.0241 estimate D2E/DX2 ! ! A22 A(6,5,9) 110.0162 estimate D2E/DX2 ! ! A23 A(6,5,24) 111.2015 estimate D2E/DX2 ! ! A24 A(9,5,24) 106.4814 estimate D2E/DX2 ! ! A25 A(1,6,5) 117.2881 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.9744 estimate D2E/DX2 ! ! A27 A(1,6,23) 108.1612 estimate D2E/DX2 ! ! A28 A(5,6,10) 108.5774 estimate D2E/DX2 ! ! A29 A(5,6,23) 107.4804 estimate D2E/DX2 ! ! A30 A(10,6,23) 106.9158 estimate D2E/DX2 ! ! A31 A(12,11,16) 110.9951 estimate D2E/DX2 ! ! A32 A(12,11,17) 109.9394 estimate D2E/DX2 ! ! A33 A(12,11,26) 109.6044 estimate D2E/DX2 ! ! A34 A(16,11,17) 110.3222 estimate D2E/DX2 ! ! A35 A(16,11,26) 109.5769 estimate D2E/DX2 ! ! A36 A(17,11,26) 106.2898 estimate D2E/DX2 ! ! A37 A(11,12,13) 113.1382 estimate D2E/DX2 ! ! A38 A(11,12,18) 109.4153 estimate D2E/DX2 ! ! A39 A(11,12,25) 109.8889 estimate D2E/DX2 ! ! A40 A(13,12,18) 110.0272 estimate D2E/DX2 ! ! A41 A(13,12,25) 108.165 estimate D2E/DX2 ! ! A42 A(18,12,25) 105.9504 estimate D2E/DX2 ! ! A43 A(4,13,12) 118.3447 estimate D2E/DX2 ! ! A44 A(4,13,14) 119.5305 estimate D2E/DX2 ! ! A45 A(12,13,14) 122.1246 estimate D2E/DX2 ! ! A46 A(13,14,15) 123.8866 estimate D2E/DX2 ! ! A47 A(13,14,29) 121.1484 estimate D2E/DX2 ! ! A48 A(15,14,29) 114.9611 estimate D2E/DX2 ! ! A49 A(14,15,16) 112.5006 estimate D2E/DX2 ! ! A50 A(14,15,19) 108.7076 estimate D2E/DX2 ! ! A51 A(14,15,28) 109.9325 estimate D2E/DX2 ! ! A52 A(16,15,19) 109.8616 estimate D2E/DX2 ! ! A53 A(16,15,28) 109.7987 estimate D2E/DX2 ! ! A54 A(19,15,28) 105.8159 estimate D2E/DX2 ! ! A55 A(11,16,15) 110.2915 estimate D2E/DX2 ! ! A56 A(11,16,20) 109.7729 estimate D2E/DX2 ! ! A57 A(11,16,27) 110.4142 estimate D2E/DX2 ! ! A58 A(15,16,20) 109.683 estimate D2E/DX2 ! ! A59 A(15,16,27) 110.2497 estimate D2E/DX2 ! ! A60 A(20,16,27) 106.3523 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -10.6499 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 109.3479 estimate D2E/DX2 ! ! D3 D(6,1,2,21) -132.1323 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 110.8601 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -129.1421 estimate D2E/DX2 ! ! D6 D(7,1,2,21) -10.6223 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -133.6057 estimate D2E/DX2 ! ! D8 D(22,1,2,8) -13.6079 estimate D2E/DX2 ! ! D9 D(22,1,2,21) 104.912 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 40.4793 estimate D2E/DX2 ! ! D11 D(2,1,6,10) 163.4519 estimate D2E/DX2 ! ! D12 D(2,1,6,23) -81.1848 estimate D2E/DX2 ! ! D13 D(7,1,6,5) -80.5255 estimate D2E/DX2 ! ! D14 D(7,1,6,10) 42.4471 estimate D2E/DX2 ! ! D15 D(7,1,6,23) 157.8104 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 163.7055 estimate D2E/DX2 ! ! D17 D(22,1,6,10) -73.322 estimate D2E/DX2 ! ! D18 D(22,1,6,23) 42.0413 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -51.9767 estimate D2E/DX2 ! ! D20 D(1,2,3,30) 95.2845 estimate D2E/DX2 ! ! D21 D(8,2,3,4) -170.9221 estimate D2E/DX2 ! ! D22 D(8,2,3,30) -23.6609 estimate D2E/DX2 ! ! D23 D(21,2,3,4) 65.9863 estimate D2E/DX2 ! ! D24 D(21,2,3,30) -146.7525 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 94.2565 estimate D2E/DX2 ! ! D26 D(2,3,4,13) -61.5882 estimate D2E/DX2 ! ! D27 D(30,3,4,5) -51.1724 estimate D2E/DX2 ! ! D28 D(30,3,4,13) 152.983 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -51.2887 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 67.4166 estimate D2E/DX2 ! ! D31 D(3,4,5,24) -171.1511 estimate D2E/DX2 ! ! D32 D(13,4,5,6) 104.9252 estimate D2E/DX2 ! ! D33 D(13,4,5,9) -136.3695 estimate D2E/DX2 ! ! D34 D(13,4,5,24) -14.9371 estimate D2E/DX2 ! ! D35 D(3,4,13,12) 146.1165 estimate D2E/DX2 ! ! D36 D(3,4,13,14) -34.0602 estimate D2E/DX2 ! ! D37 D(5,4,13,12) -6.1935 estimate D2E/DX2 ! ! D38 D(5,4,13,14) 173.6298 estimate D2E/DX2 ! ! D39 D(4,5,6,1) -7.9278 estimate D2E/DX2 ! ! D40 D(4,5,6,10) -130.5916 estimate D2E/DX2 ! ! D41 D(4,5,6,23) 114.0888 estimate D2E/DX2 ! ! D42 D(9,5,6,1) -129.0862 estimate D2E/DX2 ! ! D43 D(9,5,6,10) 108.25 estimate D2E/DX2 ! ! D44 D(9,5,6,23) -7.0696 estimate D2E/DX2 ! ! D45 D(24,5,6,1) 113.1923 estimate D2E/DX2 ! ! D46 D(24,5,6,10) -9.4715 estimate D2E/DX2 ! ! D47 D(24,5,6,23) -124.7911 estimate D2E/DX2 ! ! D48 D(16,11,12,13) 43.6568 estimate D2E/DX2 ! ! D49 D(16,11,12,18) 166.715 estimate D2E/DX2 ! ! D50 D(16,11,12,25) -77.3491 estimate D2E/DX2 ! ! D51 D(17,11,12,13) 165.9964 estimate D2E/DX2 ! ! D52 D(17,11,12,18) -70.9453 estimate D2E/DX2 ! ! D53 D(17,11,12,25) 44.9906 estimate D2E/DX2 ! ! D54 D(26,11,12,13) -77.5193 estimate D2E/DX2 ! ! D55 D(26,11,12,18) 45.539 estimate D2E/DX2 ! ! D56 D(26,11,12,25) 161.4749 estimate D2E/DX2 ! ! D57 D(12,11,16,15) -60.0893 estimate D2E/DX2 ! ! D58 D(12,11,16,20) 60.8759 estimate D2E/DX2 ! ! D59 D(12,11,16,27) 177.8138 estimate D2E/DX2 ! ! D60 D(17,11,16,15) 177.7936 estimate D2E/DX2 ! ! D61 D(17,11,16,20) -61.2412 estimate D2E/DX2 ! ! D62 D(17,11,16,27) 55.6967 estimate D2E/DX2 ! ! D63 D(26,11,16,15) 61.1029 estimate D2E/DX2 ! ! D64 D(26,11,16,20) -177.9319 estimate D2E/DX2 ! ! D65 D(26,11,16,27) -60.9939 estimate D2E/DX2 ! ! D66 D(11,12,13,4) 165.8077 estimate D2E/DX2 ! ! D67 D(11,12,13,14) -14.0108 estimate D2E/DX2 ! ! D68 D(18,12,13,4) 43.0887 estimate D2E/DX2 ! ! D69 D(18,12,13,14) -136.7298 estimate D2E/DX2 ! ! D70 D(25,12,13,4) -72.216 estimate D2E/DX2 ! ! D71 D(25,12,13,14) 107.9656 estimate D2E/DX2 ! ! D72 D(4,13,14,15) -179.7249 estimate D2E/DX2 ! ! D73 D(4,13,14,29) -0.4781 estimate D2E/DX2 ! ! D74 D(12,13,14,15) 0.0915 estimate D2E/DX2 ! ! D75 D(12,13,14,29) 179.3383 estimate D2E/DX2 ! ! D76 D(13,14,15,16) -16.3815 estimate D2E/DX2 ! ! D77 D(13,14,15,19) 105.5243 estimate D2E/DX2 ! ! D78 D(13,14,15,28) -139.0788 estimate D2E/DX2 ! ! D79 D(29,14,15,16) 164.3295 estimate D2E/DX2 ! ! D80 D(29,14,15,19) -73.7647 estimate D2E/DX2 ! ! D81 D(29,14,15,28) 41.6322 estimate D2E/DX2 ! ! D82 D(14,15,16,11) 45.5626 estimate D2E/DX2 ! ! D83 D(14,15,16,20) -75.4563 estimate D2E/DX2 ! ! D84 D(14,15,16,27) 167.7565 estimate D2E/DX2 ! ! D85 D(19,15,16,11) -75.6863 estimate D2E/DX2 ! ! D86 D(19,15,16,20) 163.2948 estimate D2E/DX2 ! ! D87 D(19,15,16,27) 46.5076 estimate D2E/DX2 ! ! D88 D(28,15,16,11) 168.3352 estimate D2E/DX2 ! ! D89 D(28,15,16,20) 47.3163 estimate D2E/DX2 ! ! D90 D(28,15,16,27) -69.4709 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 2.341181 -0.458812 1.244532 2 6 0 1.875793 -1.657762 0.324576 3 6 0 1.691536 -0.958738 -0.976830 4 6 0 0.887078 0.151917 -0.862199 5 6 0 1.776406 1.344918 -0.658792 6 6 0 2.701207 0.886384 0.535127 7 1 0 1.522260 -0.260864 1.959507 8 1 0 2.639160 -2.449154 0.280168 9 1 0 2.392068 1.591028 -1.540226 10 1 0 2.709686 1.682058 1.298550 11 6 0 -2.572027 1.293943 0.465528 12 6 0 -1.039402 1.276252 0.371869 13 6 0 -0.508229 0.116301 -0.432026 14 6 0 -1.279734 -0.939833 -0.763823 15 6 0 -2.720780 -1.074209 -0.380265 16 6 0 -3.121611 -0.110010 0.746371 17 1 0 -2.893206 1.996856 1.255299 18 1 0 -0.685355 2.233769 -0.062986 19 1 0 -3.347540 -0.886808 -1.278305 20 1 0 -2.727079 -0.480328 1.711979 21 1 0 0.960163 -2.112480 0.737606 22 1 0 3.215562 -0.782617 1.831842 23 1 0 3.731262 0.804728 0.144527 24 1 0 1.218302 2.259751 -0.401967 25 1 0 -0.599354 1.222257 1.389849 26 1 0 -2.997834 1.676311 -0.482553 27 1 0 -4.220862 -0.079722 0.850631 28 1 0 -2.934781 -2.117947 -0.074997 29 1 0 -0.882286 -1.764673 -1.354509 30 1 0 2.525741 -0.988468 -1.669183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581261 0.000000 3 C 2.367787 1.488705 0.000000 4 C 2.631676 2.379271 1.376171 0.000000 5 C 2.682360 3.161167 2.327054 1.501842 0.000000 6 C 1.562826 2.682968 2.590352 2.404792 1.578275 7 H 1.104991 2.179291 3.022872 2.921621 3.081982 8 H 2.231648 1.100456 2.167804 3.337718 4.002621 9 H 3.458224 3.781357 2.703603 2.189921 1.102967 10 H 2.173025 3.577485 3.631499 3.214353 2.194507 11 C 5.274335 5.339994 5.033184 3.877175 4.491722 12 C 3.898760 4.136307 3.777855 2.549192 2.999292 13 C 3.355702 3.066481 2.508284 1.460547 2.603935 14 C 4.168441 3.414291 2.978955 2.428306 3.817212 15 C 5.351834 4.686771 4.453960 3.840870 5.114141 16 C 5.496537 5.248571 5.182291 4.327319 5.299233 17 H 5.781801 6.079953 5.893878 4.709368 5.088619 18 H 4.256702 4.674794 4.083727 2.728625 2.684270 19 H 6.237743 5.517862 5.048599 4.379964 5.623097 20 H 5.089816 4.949512 5.194490 4.481993 5.406797 21 H 2.213324 1.102606 2.192104 2.773484 3.817038 22 H 1.101964 2.198343 3.200361 3.681447 3.577825 23 H 2.176894 3.088534 2.920229 3.086915 2.181419 24 H 3.370816 4.038201 3.303497 2.182770 1.101979 25 H 3.390259 3.944068 3.950454 2.902900 3.139460 26 H 6.003887 5.959844 5.401665 4.190519 4.788972 27 H 6.584776 6.319505 6.250499 5.392448 6.346273 28 H 5.685918 4.849026 4.853852 4.514264 5.876013 29 H 4.341777 3.230752 2.723368 2.654493 4.149966 30 H 2.967210 2.201241 1.084497 2.153350 2.650865 6 7 8 9 10 6 C 0.000000 7 H 2.175995 0.000000 8 H 3.345843 2.975947 0.000000 9 H 2.213409 4.053912 4.438238 0.000000 10 H 1.102717 2.371032 4.255466 2.857939 0.000000 11 C 5.289418 4.627373 6.418848 5.362233 5.361068 12 C 3.764413 3.383110 5.236304 3.940835 3.883179 13 C 3.439316 3.159837 4.122479 3.437244 3.975106 14 C 4.568395 3.965942 4.327320 4.526609 5.200304 15 C 5.837792 4.913192 5.572755 5.881344 6.317071 16 C 5.911230 4.802082 6.235016 6.206667 6.125393 17 H 5.748848 5.008947 7.164144 5.992810 5.611895 18 H 3.693506 3.897080 5.753253 3.473598 3.699252 19 H 6.558970 5.881342 6.380466 6.257106 7.066063 20 H 5.720067 4.262196 5.892612 6.408824 5.865599 21 H 3.473531 2.288553 1.772464 4.577646 4.215923 22 H 2.175223 1.776456 2.348888 4.205137 2.571951 23 H 1.104649 3.051119 3.434943 2.291310 1.773441 24 H 2.227844 3.467340 4.965675 1.766508 2.334462 25 H 3.425940 2.650548 5.019823 4.203562 3.342080 26 H 5.842835 5.490679 7.026870 5.493359 5.978975 27 H 6.996281 5.851997 7.280078 7.227617 7.164984 28 H 6.415810 5.239578 5.595057 6.654225 6.941662 29 H 4.841513 4.361879 3.942241 4.692186 5.641005 30 H 2.899110 3.834550 2.438532 2.586174 3.996622 11 12 13 14 15 11 C 0.000000 12 C 1.535586 0.000000 13 C 2.540021 1.507938 0.000000 14 C 2.858510 2.501717 1.349344 0.000000 15 C 2.519055 2.986202 2.513041 1.497260 0.000000 16 C 1.533623 2.529341 2.875692 2.522261 1.536116 17 H 1.104980 2.176306 3.474431 3.912070 3.483711 18 H 2.173047 1.109634 2.156672 3.303969 3.896965 19 H 2.897939 3.567829 3.127955 2.131508 1.111046 20 H 2.173872 2.780238 3.142613 2.904401 2.174907 21 H 4.914683 3.951649 2.914049 2.940498 3.984593 22 H 6.298817 4.947240 4.449693 5.193253 6.341814 23 H 6.330389 4.799297 4.333547 5.383184 6.740523 24 H 4.006486 2.581341 2.752488 4.075348 5.160632 25 H 2.179667 1.110334 2.133230 3.126636 3.592702 26 H 1.107418 2.173831 2.938421 3.142481 2.766330 27 H 2.180348 3.491356 3.932846 3.463594 2.180448 28 H 3.473435 3.913149 3.317754 2.145137 1.108320 29 H 3.939910 3.500327 2.128135 1.089604 2.192248 30 H 5.979434 4.690959 3.457752 3.911992 5.403207 16 17 18 19 20 16 C 0.000000 17 H 2.179463 0.000000 18 H 3.476162 2.582365 0.000000 19 H 2.180315 3.865370 4.278111 0.000000 20 H 1.106883 2.524400 3.832161 3.080908 0.000000 21 H 4.546520 5.657128 4.715777 4.911464 4.148382 22 H 6.464550 6.736091 5.282624 7.263482 5.951532 23 H 6.939800 6.821918 4.646690 7.415874 6.768932 24 H 5.076346 4.440737 1.933777 5.613886 5.248127 25 H 2.924172 2.424843 1.772366 4.372611 2.744044 26 H 2.171755 1.770261 2.415441 2.706491 3.088749 27 H 1.104600 2.497720 4.322817 2.438534 1.770252 28 H 2.177467 4.324699 4.898724 1.770317 2.432739 29 H 3.488006 5.000400 4.206465 2.618001 3.802125 30 H 6.204770 6.843226 4.824295 5.887151 6.267582 21 22 23 24 25 21 H 0.000000 22 H 2.837730 0.000000 23 H 4.067043 2.373319 0.000000 24 H 4.525667 4.270240 2.954778 0.000000 25 H 3.738714 4.332258 4.525416 2.755154 0.000000 26 H 5.613329 7.071707 6.814222 4.257076 3.076485 27 H 5.566678 7.533740 8.032254 6.051995 3.886030 28 H 3.978812 6.576158 7.281919 6.043116 4.330930 29 H 2.809365 5.282956 5.489422 4.638512 4.066116 30 H 3.083354 3.574270 2.821060 3.723729 4.900123 26 27 28 29 30 26 H 0.000000 27 H 2.521275 0.000000 28 H 3.816605 2.581696 0.000000 29 H 4.132339 4.341404 2.444318 0.000000 30 H 6.246521 7.258921 5.799522 3.509439 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 -2.348328 0.180471 1.283908 2 6 0 -1.916164 1.537604 0.597023 3 6 0 -1.720948 1.091266 -0.809716 4 6 0 -0.889406 -0.001645 -0.898775 5 6 0 -1.748752 -1.233220 -0.915419 6 6 0 -2.678967 -1.021965 0.341969 7 1 0 -1.521656 -0.123849 1.950997 8 1 0 -2.698604 2.304915 0.697141 9 1 0 -2.362257 -1.330220 -1.826868 10 1 0 -2.664799 -1.943006 0.948159 11 6 0 2.602201 -1.280498 0.199269 12 6 0 1.069190 -1.283733 0.110447 13 6 0 0.506557 -0.010486 -0.469349 14 6 0 1.250841 1.106961 -0.603815 15 6 0 2.689936 1.204797 -0.202290 16 6 0 3.118994 0.062179 0.730441 17 1 0 2.943807 -2.107038 0.848205 18 1 0 0.736405 -2.154765 -0.491089 19 1 0 3.316987 1.199036 -1.119458 20 1 0 2.719990 0.241192 1.747269 21 1 0 -1.009927 1.932104 1.085741 22 1 0 -3.227617 0.370672 1.920303 23 1 0 -3.712442 -0.896056 -0.027256 24 1 0 -1.167577 -2.165496 -0.829068 25 1 0 0.632555 -1.426315 1.121319 26 1 0 3.032841 -1.473772 -0.802514 27 1 0 4.219114 0.040463 0.827417 28 1 0 2.880052 2.180682 0.287482 29 1 0 0.830943 2.015339 -1.034826 30 1 0 -2.558737 1.225734 -1.485115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7786259 0.6225195 0.5553844 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.437695895539 0.341041556665 2.426234607689 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.621024640393 2.905651029044 1.128210196695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.252120916206 2.062193449226 -1.530141930049 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.680734641084 -0.003108892116 -1.698437962919 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.304663195279 -2.330448778757 -1.729891498542 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.062514621582 -1.931234610908 0.646227346143 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.875512850294 -0.234041518286 3.686849145704 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -5.099622477366 4.355658634477 1.317405890605 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.464018300396 -2.513751030381 -3.452280538820 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.035741226948 -3.671749294704 1.791761467911 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 4.917447858677 -2.419790865105 0.376563696062 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 2.020475723501 -2.425904338238 0.208715445446 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 0.957253999368 -0.019815204035 -0.886940225681 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 2.363747406494 2.091853819169 -1.141044270136 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 5.083242461927 2.276735507809 -0.382273571050 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 49 - 52 5.894044438439 0.117500700509 1.380333090494 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 53 - 53 5.562989524398 -3.981725249022 1.602874752647 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 1.391603878143 -4.071915127041 -0.928022984370 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 6.268197347212 2.265849257025 -2.115469540351 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 5.140035473898 0.455786534278 3.301859869837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -1.908484590614 3.651146581734 2.051752977116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -6.099311755526 0.700468705620 3.628847448939 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 -7.015497932855 -1.693299830724 -0.051506737920 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 -2.206400908596 -4.092193777054 -1.566711426175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 1.195355032376 -2.695344620220 2.118985815734 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 5.731238998056 -2.785025611125 -1.516531742075 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 7.972970172480 0.076464679300 1.563592147597 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 5.442509802903 4.120891825484 0.543262840891 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 1.570253798652 3.808438543308 -1.955538677334 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -4.835311855458 2.316301057750 -2.806460254837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1585765411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670318680695E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0015 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 Alpha occ. eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 Alpha occ. eigenvalues -- -0.66631 -0.63169 -0.59430 -0.57719 -0.55325 Alpha occ. eigenvalues -- -0.54854 -0.53788 -0.52763 -0.50788 -0.49686 Alpha occ. eigenvalues -- -0.47775 -0.47709 -0.46854 -0.46270 -0.44511 Alpha occ. eigenvalues -- -0.43571 -0.42647 -0.41597 -0.40999 -0.40594 Alpha occ. eigenvalues -- -0.39582 -0.35408 -0.28295 Alpha virt. eigenvalues -- 0.00771 0.07609 0.14191 0.14541 0.14952 Alpha virt. eigenvalues -- 0.15415 0.15570 0.16828 0.17257 0.17835 Alpha virt. eigenvalues -- 0.18261 0.18844 0.19753 0.20434 0.20690 Alpha virt. eigenvalues -- 0.21184 0.21444 0.21828 0.22395 0.22548 Alpha virt. eigenvalues -- 0.22754 0.23047 0.23203 0.23445 0.23703 Alpha virt. eigenvalues -- 0.23981 0.24057 0.24097 0.24169 0.24452 Alpha virt. eigenvalues -- 0.24578 0.25032 0.25248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 1 1 C 1S 0.27567 -0.17219 0.30432 -0.11615 -0.13007 2 1PX 0.02352 -0.00452 -0.00201 0.03843 -0.03427 3 1PY 0.00163 -0.00166 0.06646 0.09945 -0.12859 4 1PZ -0.07849 0.04430 -0.00778 0.00762 -0.01967 5 2 C 1S 0.27789 -0.16251 0.33102 0.14179 -0.32271 6 1PX 0.00867 0.00924 -0.03431 0.04211 0.00285 7 1PY -0.08868 0.04871 -0.03513 0.01812 0.00251 8 1PZ -0.04719 0.02196 0.02462 -0.05550 -0.00572 9 3 C 1S 0.32741 -0.16838 0.08149 0.19510 -0.10779 10 1PX 0.03593 0.01284 -0.07363 0.07220 0.01669 11 1PY -0.10125 0.04137 0.08734 0.00220 -0.08067 12 1PZ 0.07462 -0.04062 0.10210 0.03126 -0.10293 13 4 C 1S 0.38753 -0.10185 -0.25846 0.17167 0.07228 14 1PX -0.05662 0.12013 -0.08652 0.10765 -0.07194 15 1PY 0.01345 -0.01140 0.10025 0.15156 -0.09483 16 1PZ 0.06459 -0.00828 0.00123 0.02446 -0.04057 17 5 C 1S 0.30928 -0.14468 -0.23843 -0.22846 0.32988 18 1PX 0.01485 0.02477 -0.07575 0.06330 -0.04468 19 1PY 0.08774 -0.04412 -0.01159 0.04745 -0.00331 20 1PZ 0.05253 -0.02649 0.02093 -0.04919 0.01858 21 6 C 1S 0.28220 -0.17256 0.05362 -0.30954 0.23685 22 1PX 0.05824 -0.02274 -0.03748 -0.00829 0.02082 23 1PY 0.05383 -0.03391 0.07340 0.02540 -0.06707 24 1PZ -0.02775 0.01050 0.09313 0.01393 -0.08625 25 7 H 1S 0.11712 -0.06604 0.12305 -0.05044 -0.06264 26 8 H 1S 0.09555 -0.06122 0.15267 0.05331 -0.14796 27 9 H 1S 0.11618 -0.06095 -0.09485 -0.10263 0.15566 28 10 H 1S 0.10468 -0.06373 0.01901 -0.15019 0.11287 29 11 C 1S 0.13592 0.35505 0.02097 -0.31269 -0.24003 30 1PX -0.03265 -0.03728 0.09962 0.00401 0.08651 31 1PY 0.02840 0.08087 0.06709 0.00775 0.06406 32 1PZ -0.00063 0.00873 0.02635 -0.02426 0.00368 33 12 C 1S 0.19611 0.29193 -0.27504 -0.16763 -0.31420 34 1PX -0.01230 0.07939 0.07917 -0.08839 -0.04588 35 1PY 0.04558 0.05859 -0.02389 0.08444 0.01989 36 1PZ -0.01794 -0.00635 0.04183 -0.03685 -0.01095 37 13 C 1S 0.28426 0.22754 -0.30517 0.29490 -0.07486 38 1PX -0.04474 0.13600 0.06648 -0.01404 -0.00701 39 1PY 0.00600 0.00149 0.08440 0.18921 0.10027 40 1PZ 0.00160 0.03005 0.01053 -0.05456 -0.04584 41 14 C 1S 0.17731 0.27470 0.00899 0.38450 0.17731 42 1PX -0.03288 0.06426 0.13652 -0.07398 0.10759 43 1PY -0.06101 -0.07545 0.08815 -0.03954 0.05898 44 1PZ 0.01621 0.04127 0.02229 -0.00649 0.00883 45 15 C 1S 0.11482 0.33563 0.28877 0.12382 0.34892 46 1PX -0.02758 -0.03626 0.03465 -0.10111 -0.01008 47 1PY -0.03108 -0.07993 -0.01793 0.04727 0.02428 48 1PZ 0.00604 0.02624 0.03285 -0.05223 -0.00152 49 16 C 1S 0.11926 0.36460 0.26323 -0.17437 0.10901 50 1PX -0.02943 -0.06235 0.01143 -0.00647 0.01637 51 1PY -0.00757 -0.01356 0.05722 0.10070 0.14078 52 1PZ -0.02383 -0.06520 -0.03045 -0.00959 -0.03137 53 17 H 1S 0.04905 0.13258 0.00722 -0.15243 -0.11933 54 18 H 1S 0.08742 0.09998 -0.14686 -0.09171 -0.13177 55 19 H 1S 0.04424 0.13400 0.12602 0.04810 0.15393 56 20 H 1S 0.05077 0.14994 0.10641 -0.07390 0.04176 57 21 H 1S 0.11003 -0.05489 0.13399 0.07797 -0.14498 58 22 H 1S 0.09925 -0.06661 0.14506 -0.05874 -0.06282 59 23 H 1S 0.11404 -0.07395 0.03188 -0.13848 0.10877 60 24 H 1S 0.12043 -0.03656 -0.13427 -0.11447 0.13084 61 25 H 1S 0.08675 0.11054 -0.11666 -0.08255 -0.13802 62 26 H 1S 0.05599 0.14709 0.01169 -0.12895 -0.09654 63 27 H 1S 0.04119 0.13687 0.12424 -0.08429 0.05547 64 28 H 1S 0.04022 0.12321 0.13306 0.05759 0.16785 65 29 H 1S 0.06767 0.07839 0.01148 0.17913 0.08150 66 30 H 1S 0.11641 -0.06924 0.03871 0.05259 -0.02803 6 7 8 9 10 O O O O O Eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 1 1 C 1S -0.34741 -0.11021 0.19095 -0.09181 0.29963 2 1PX 0.04680 0.04305 0.04334 0.04691 0.04577 3 1PY 0.08962 0.13591 0.04871 0.15487 0.05024 4 1PZ -0.04941 -0.01642 0.09789 0.00766 0.16189 5 2 C 1S 0.05277 0.25112 0.00219 0.29180 -0.12720 6 1PX 0.04095 -0.02156 0.00296 0.00244 -0.00935 7 1PY 0.03580 0.08303 -0.04429 0.13801 -0.12805 8 1PZ -0.14647 0.01433 0.14093 0.12885 0.15905 9 3 C 1S 0.36066 -0.02293 -0.21213 -0.26697 -0.13300 10 1PX 0.02283 -0.10546 0.07433 -0.02269 0.08367 11 1PY -0.07525 0.09535 -0.04737 0.12616 -0.14143 12 1PZ -0.02990 0.07559 0.03220 0.12289 -0.06272 13 4 C 1S 0.25429 -0.15952 0.17111 -0.14103 0.17847 14 1PX -0.17680 -0.09116 0.15346 0.10168 -0.06102 15 1PY 0.07295 -0.14162 -0.13608 -0.17262 -0.09144 16 1PZ -0.03744 -0.01618 0.04824 -0.00467 -0.05360 17 5 C 1S 0.11673 0.21123 0.01507 0.31518 0.12988 18 1PX 0.05446 0.02142 0.16299 -0.01507 0.14984 19 1PY 0.09125 -0.08745 0.01855 -0.16466 0.06615 20 1PZ -0.08456 -0.05614 -0.02512 -0.06277 -0.11727 21 6 C 1S -0.28932 -0.14853 -0.18792 -0.07700 -0.29045 22 1PX 0.04229 0.05107 0.07323 0.05050 0.12658 23 1PY -0.01668 -0.03799 0.05953 -0.09172 0.12954 24 1PZ -0.13231 -0.10898 0.06390 -0.13635 0.04733 25 7 H 1S -0.17108 -0.05576 0.13539 -0.04356 0.20456 26 8 H 1S 0.01433 0.15648 -0.01010 0.19569 -0.09892 27 9 H 1S 0.06901 0.11873 -0.03668 0.18728 0.06137 28 10 H 1S -0.16542 -0.08271 -0.09342 -0.03360 -0.18259 29 11 C 1S 0.15243 -0.16532 -0.29035 0.09021 0.23288 30 1PX 0.09409 -0.16653 0.02540 0.12365 0.06425 31 1PY 0.03277 -0.05431 0.13590 0.03868 -0.13189 32 1PZ 0.03763 -0.05307 0.05710 0.02628 -0.06247 33 12 C 1S -0.13501 0.28859 0.02371 -0.22346 -0.11989 34 1PX 0.06310 -0.07918 -0.20764 0.04722 0.11891 35 1PY -0.05241 -0.08381 0.07335 0.06777 -0.09259 36 1PZ 0.02690 0.00208 -0.02415 -0.03096 -0.01527 37 13 C 1S -0.21203 -0.15853 0.15843 0.09230 -0.13258 38 1PX -0.12558 0.07732 -0.17692 0.06280 -0.08159 39 1PY -0.02711 -0.19633 -0.16721 0.14842 0.04760 40 1PZ -0.02483 0.08094 0.01389 -0.04610 -0.07881 41 14 C 1S -0.24530 -0.05931 -0.27531 0.16543 0.07120 42 1PX 0.02797 0.21654 -0.02896 -0.13171 0.07305 43 1PY 0.05761 0.09179 -0.07775 -0.05962 0.12015 44 1PZ -0.00394 0.03216 0.03485 -0.02148 -0.04961 45 15 C 1S -0.00438 0.29537 0.02718 -0.20583 0.09214 46 1PX 0.10606 0.00404 0.16990 -0.07558 -0.04031 47 1PY -0.04116 0.10739 -0.06098 -0.07720 0.08736 48 1PZ 0.06310 -0.05492 0.13930 0.01233 -0.11820 49 16 C 1S 0.24913 -0.20899 0.29147 0.09725 -0.19314 50 1PX 0.03794 -0.04498 0.07882 0.01834 -0.01852 51 1PY -0.03958 0.15294 0.13462 -0.11735 -0.08111 52 1PZ 0.01208 -0.06482 0.07688 0.04341 -0.09901 53 17 H 1S 0.08387 -0.09917 -0.16663 0.05540 0.15608 54 18 H 1S -0.05398 0.18856 0.02453 -0.11698 -0.02084 55 19 H 1S 0.00362 0.15703 0.00116 -0.12254 0.08747 56 20 H 1S 0.10661 -0.10304 0.16877 0.05084 -0.14616 57 21 H 1S 0.00943 0.12102 0.02790 0.19839 -0.04762 58 22 H 1S -0.18741 -0.06209 0.10538 -0.04491 0.17731 59 23 H 1S -0.13002 -0.07547 -0.13509 -0.04137 -0.20545 60 24 H 1S 0.01740 0.15646 0.04992 0.20744 0.06208 61 25 H 1S -0.05874 0.15149 0.04157 -0.13282 -0.08016 62 26 H 1S 0.06696 -0.07667 -0.16803 0.04937 0.16906 63 27 H 1S 0.13457 -0.12543 0.18037 0.05864 -0.10360 64 28 H 1S 0.00378 0.17234 0.03388 -0.13685 0.05321 65 29 H 1S -0.08803 -0.03549 -0.16731 0.07967 0.08362 66 30 H 1S 0.16234 0.01594 -0.14840 -0.14765 -0.09230 11 12 13 14 15 O O O O O Eigenvalues -- -0.66631 -0.63169 -0.59430 -0.57719 -0.55325 1 1 C 1S 0.17473 -0.04213 -0.02972 -0.03223 -0.02070 2 1PX -0.03748 0.10669 0.26773 -0.28752 0.02611 3 1PY 0.02848 -0.04034 -0.02355 0.17121 0.02803 4 1PZ 0.09939 0.00024 -0.12186 -0.11377 0.31457 5 2 C 1S -0.14636 0.01889 0.03305 0.05274 -0.01368 6 1PX -0.11184 0.14948 0.22381 -0.19262 0.24534 7 1PY -0.11317 0.00647 -0.13983 0.07343 0.14527 8 1PZ -0.03973 0.04102 0.05886 0.17633 0.18131 9 3 C 1S 0.16218 -0.06174 -0.09474 -0.20019 0.05548 10 1PX -0.17879 0.16394 0.15458 0.04550 0.24816 11 1PY -0.00331 -0.04196 -0.16079 -0.15814 -0.05590 12 1PZ -0.15716 0.07128 0.17793 -0.02796 -0.17210 13 4 C 1S -0.18651 0.04894 0.01180 0.16810 0.04015 14 1PX -0.23044 -0.01045 -0.20161 -0.04355 0.01939 15 1PY 0.01255 0.06561 0.01319 -0.09769 0.30057 16 1PZ -0.10986 0.04666 0.11996 -0.05880 -0.13984 17 5 C 1S 0.12698 -0.02757 0.01751 -0.03376 -0.00393 18 1PX -0.05929 0.03185 -0.06292 -0.09206 -0.20866 19 1PY -0.02520 -0.02155 0.15634 0.32094 -0.14470 20 1PZ -0.16438 0.08620 0.15366 -0.13342 -0.27413 21 6 C 1S -0.17973 0.03372 0.03432 0.03710 -0.03268 22 1PX 0.04255 0.05879 0.18654 -0.28796 -0.20753 23 1PY 0.11356 -0.06816 0.03186 0.21848 -0.22796 24 1PZ -0.02827 0.02882 -0.08389 -0.18640 0.00539 25 7 H 1S 0.09499 0.04489 0.07624 -0.24187 0.13299 26 8 H 1S -0.07029 -0.05553 -0.15577 0.16586 -0.04405 27 9 H 1S 0.16906 -0.07221 -0.06791 0.07416 0.24691 28 10 H 1S -0.15337 0.06549 -0.03261 -0.18604 0.11950 29 11 C 1S -0.13837 -0.05201 0.03169 0.01795 0.00899 30 1PX -0.12254 -0.04944 -0.12029 -0.08264 -0.14008 31 1PY 0.12256 -0.12089 0.14156 -0.01467 -0.02204 32 1PZ 0.10958 0.23416 0.03639 0.10767 -0.00552 33 12 C 1S 0.10157 0.09975 -0.01633 0.02523 0.03101 34 1PX 0.00594 -0.05385 0.12511 0.05930 0.12777 35 1PY 0.03944 -0.26027 0.19272 0.03478 -0.03140 36 1PZ 0.08792 0.22497 0.12220 0.08471 0.07306 37 13 C 1S -0.07201 -0.21273 -0.04846 -0.00487 0.00254 38 1PX 0.28107 -0.16270 0.13032 -0.05103 0.01171 39 1PY 0.06979 0.10613 0.00697 -0.02508 0.12287 40 1PZ 0.08288 0.01014 0.16378 -0.00478 -0.02251 41 14 C 1S 0.18438 0.16469 -0.02551 0.00158 -0.10828 42 1PX -0.01290 -0.07520 0.13705 0.04166 -0.08428 43 1PY -0.04127 0.35349 -0.12482 0.04170 -0.12891 44 1PZ 0.04005 -0.05694 0.15826 0.02033 0.04835 45 15 C 1S -0.15922 -0.07757 0.02508 0.01344 0.05037 46 1PX -0.18073 -0.10284 -0.14904 -0.07002 0.12218 47 1PY -0.09832 0.18167 -0.11501 0.06567 -0.01056 48 1PZ 0.08199 0.06980 0.04599 0.04875 0.09886 49 16 C 1S 0.12363 0.07502 -0.03355 -0.01486 -0.02639 50 1PX -0.07734 0.04124 -0.25581 -0.10774 -0.08506 51 1PY -0.00001 -0.00947 -0.01706 -0.00095 0.11287 52 1PZ 0.14802 0.27497 -0.05656 0.09220 -0.03401 53 17 H 1S -0.10654 0.11484 -0.06759 0.04243 -0.01684 54 18 H 1S -0.00076 0.11356 -0.18852 -0.06881 -0.02593 55 19 H 1S -0.18178 -0.11081 -0.07176 -0.04886 0.01518 56 20 H 1S 0.15983 0.19099 0.00930 0.07669 0.00023 57 21 H 1S -0.15852 0.10627 0.11806 -0.01352 0.22450 58 22 H 1S 0.13985 -0.08125 -0.21228 0.12109 0.10722 59 23 H 1S -0.09077 -0.03440 -0.08498 0.26296 0.10243 60 24 H 1S 0.04645 0.02435 -0.11317 -0.25009 -0.01054 61 25 H 1S 0.09309 0.21978 0.01925 0.03583 0.03035 62 26 H 1S -0.17162 -0.15983 -0.05689 -0.07807 -0.02742 63 27 H 1S 0.01701 0.07908 -0.19223 -0.07544 -0.07686 64 28 H 1S -0.12611 0.07786 -0.06140 0.05283 0.06325 65 29 H 1S 0.06020 0.30167 -0.15593 0.00382 -0.11149 66 30 H 1S 0.22366 -0.14451 -0.21831 -0.12356 -0.02519 16 17 18 19 20 O O O O O Eigenvalues -- -0.54854 -0.53788 -0.52763 -0.50788 -0.49686 1 1 C 1S 0.02980 -0.07010 0.01844 -0.03014 -0.00500 2 1PX 0.08906 -0.04833 -0.02168 0.25777 -0.09287 3 1PY 0.09141 -0.07632 0.00709 -0.08900 0.02665 4 1PZ -0.12837 0.12269 -0.08073 0.07956 -0.07434 5 2 C 1S 0.00623 0.03268 0.00742 -0.00505 0.01218 6 1PX 0.13227 0.01254 -0.00051 0.02189 -0.24176 7 1PY -0.20071 0.27541 -0.07526 0.19475 0.06935 8 1PZ 0.05844 0.15765 -0.04593 0.23666 0.04913 9 3 C 1S -0.05602 -0.02988 -0.00214 -0.05351 -0.06229 10 1PX 0.11720 0.06587 0.02900 -0.19227 0.02387 11 1PY -0.11378 -0.07786 -0.00094 -0.03829 -0.09694 12 1PZ 0.11040 -0.17422 0.07396 -0.28222 -0.02822 13 4 C 1S -0.09009 0.16147 -0.00417 -0.02620 0.03529 14 1PX -0.12056 -0.13555 0.00321 -0.13236 -0.09667 15 1PY 0.11760 -0.08121 0.00857 -0.15301 0.02363 16 1PZ 0.01192 -0.14295 0.00635 -0.08265 -0.02034 17 5 C 1S -0.00247 -0.05592 -0.00318 -0.00322 0.03534 18 1PX -0.22554 0.20399 0.04692 -0.11695 0.08868 19 1PY 0.07049 0.15829 -0.03550 0.32296 0.02378 20 1PZ -0.05436 0.05073 0.03041 0.09116 0.19894 21 6 C 1S 0.00770 0.03841 0.00608 0.05284 0.01952 22 1PX -0.06049 -0.00017 0.01550 0.16432 0.21109 23 1PY 0.16043 -0.14086 0.04903 -0.03045 -0.02535 24 1PZ -0.19620 0.15863 0.01601 -0.08110 0.02802 25 7 H 1S -0.01316 0.00512 -0.04726 0.18024 -0.09453 26 8 H 1S -0.16066 0.15926 -0.03761 0.10237 0.17460 27 9 H 1S 0.11075 -0.14966 -0.03817 -0.02627 -0.14497 28 10 H 1S -0.17072 0.16718 -0.02116 0.01425 0.04089 29 11 C 1S -0.10065 -0.04754 0.01378 -0.01360 -0.03248 30 1PX 0.01679 -0.06316 -0.13270 0.06234 -0.19144 31 1PY 0.03183 0.24790 -0.13944 -0.20618 -0.15618 32 1PZ -0.22548 -0.16144 -0.28512 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58 59 60 V V V V V Eigenvalues -- 0.23203 0.23445 0.23703 0.23981 0.24057 1 1 C 1S 0.12247 -0.08651 0.11708 -0.30033 -0.32819 2 1PX 0.20485 0.04488 -0.14499 -0.04303 -0.05424 3 1PY -0.02304 0.01429 -0.04225 0.12306 -0.03613 4 1PZ 0.09987 -0.12409 0.03885 -0.17751 -0.20490 5 2 C 1S -0.00685 -0.18196 -0.07642 -0.28543 0.34816 6 1PX -0.17701 -0.17004 0.07636 0.08437 0.00786 7 1PY 0.08796 0.01484 -0.09245 -0.23842 0.11986 8 1PZ -0.05237 0.03309 -0.02016 -0.02074 0.08898 9 3 C 1S 0.09573 0.28466 -0.09849 -0.01269 -0.13537 10 1PX 0.02085 0.16742 -0.02640 -0.15382 0.09557 11 1PY -0.08869 -0.20170 0.08045 0.13750 -0.01911 12 1PZ -0.02858 0.07761 0.02597 0.00847 -0.00508 13 4 C 1S -0.07620 -0.26603 0.08026 0.08909 -0.00526 14 1PX 0.13566 0.24961 -0.06875 -0.04943 -0.04999 15 1PY 0.00540 -0.17468 0.05424 0.11814 0.02940 16 1PZ 0.04433 -0.04900 -0.00399 0.01094 -0.00131 17 5 C 1S 0.38561 0.04814 0.10388 0.18423 0.07189 18 1PX -0.00055 -0.10318 -0.07936 -0.00021 -0.02089 19 1PY -0.12855 0.18640 -0.08639 -0.11902 -0.04048 20 1PZ -0.16616 -0.01997 -0.00762 -0.07965 -0.01672 21 6 C 1S 0.05952 -0.15815 -0.47919 0.11358 -0.07509 22 1PX -0.12614 0.11941 0.28775 -0.01770 0.05688 23 1PY 0.02778 -0.01923 0.15868 0.00443 0.05496 24 1PZ 0.02626 0.09760 -0.03634 0.12698 0.04615 25 7 H 1S -0.26256 0.08016 -0.01986 0.32596 0.34167 26 8 H 1S -0.15664 -0.00177 0.15166 0.35635 -0.29314 27 9 H 1S -0.36241 -0.09096 -0.12732 -0.16338 -0.07179 28 10 H 1S -0.00681 0.03058 0.40827 -0.12227 0.05133 29 11 C 1S -0.09624 0.01860 -0.03635 -0.10568 -0.16469 30 1PX 0.01709 0.05703 -0.00709 -0.05149 -0.05644 31 1PY 0.09389 -0.07098 0.03276 0.03648 0.06393 32 1PZ -0.10332 0.04099 -0.02558 0.06475 -0.01873 33 12 C 1S 0.22837 0.05549 0.05322 0.00210 0.02667 34 1PX -0.08761 0.03112 -0.02536 0.00119 0.02751 35 1PY -0.06133 0.08213 -0.03052 0.02349 -0.02890 36 1PZ 0.16090 -0.05389 0.06082 0.03429 0.06976 37 13 C 1S -0.00145 -0.22970 0.04405 -0.00546 0.06217 38 1PX 0.05296 -0.20161 0.03672 0.01167 -0.00061 39 1PY 0.07352 -0.12028 0.02918 0.01189 -0.01578 40 1PZ -0.02889 0.01849 -0.01464 -0.02122 -0.00782 41 14 C 1S -0.01840 0.27279 -0.06275 -0.10189 0.07100 42 1PX 0.01571 -0.05201 0.02030 0.07945 -0.00347 43 1PY 0.07801 -0.15997 0.01887 -0.11109 0.12320 44 1PZ -0.01088 0.00810 0.00691 0.05622 -0.02798 45 15 C 1S 0.00285 -0.18911 0.04764 -0.06835 -0.11617 46 1PX 0.01450 0.00675 0.00796 -0.04202 -0.02650 47 1PY -0.04425 0.01006 0.00872 0.02477 -0.06451 48 1PZ -0.01237 0.05618 -0.01137 0.05396 0.00186 49 16 C 1S -0.00620 0.03253 -0.00330 -0.03772 0.14562 50 1PX -0.04287 -0.03844 -0.00043 0.03468 0.03132 51 1PY -0.01873 0.03767 -0.01491 -0.01622 -0.01135 52 1PZ 0.04925 -0.04464 0.01230 -0.10307 0.06379 53 17 H 1S 0.17801 -0.08737 0.05839 0.06466 0.16455 54 18 H 1S -0.08543 -0.02108 -0.01498 0.05393 0.00958 55 19 H 1S -0.02018 0.15939 -0.04202 0.09522 0.08353 56 20 H 1S -0.04448 -0.00783 -0.00364 0.11330 -0.13393 57 21 H 1S 0.14273 0.23004 0.02976 0.18139 -0.30192 58 22 H 1S 0.02659 0.13159 -0.19784 0.20527 0.26377 59 23 H 1S -0.11804 0.22391 0.49752 -0.04902 0.08877 60 24 H 1S -0.30395 0.14412 -0.09479 -0.18494 -0.05968 61 25 H 1S -0.29984 0.01800 -0.09513 -0.04073 -0.07814 62 26 H 1S -0.01004 -0.00952 0.01182 0.13530 0.11727 63 27 H 1S 0.03632 0.00957 0.00189 -0.00637 -0.12278 64 28 H 1S 0.03508 0.09254 -0.03360 0.00339 0.12448 65 29 H 1S -0.04922 -0.10883 0.04102 0.19830 -0.15145 66 30 H 1S -0.04994 -0.03567 0.05169 -0.10958 0.17254 61 62 63 64 65 V V V V V Eigenvalues -- 0.24097 0.24169 0.24452 0.24578 0.25032 1 1 C 1S 0.15990 0.12895 -0.01868 0.00162 0.01849 2 1PX 0.00217 0.04772 -0.01690 0.02212 0.06686 3 1PY 0.01244 -0.05971 0.01054 -0.00059 0.02895 4 1PZ 0.09623 0.09035 -0.00583 0.00949 0.02694 5 2 C 1S -0.15179 0.16827 -0.02098 0.00627 -0.18661 6 1PX 0.03234 -0.01457 0.05132 -0.02303 -0.18210 7 1PY -0.06021 0.11702 -0.04043 0.00496 -0.07725 8 1PZ -0.02439 0.01040 0.00133 -0.01716 -0.13035 9 3 C 1S 0.09384 -0.01937 -0.00162 -0.05538 -0.34988 10 1PX -0.08836 0.03348 -0.09897 0.03477 0.32947 11 1PY 0.03510 -0.05926 0.07191 -0.01143 0.02605 12 1PZ -0.02941 -0.02098 -0.04454 0.02961 0.29189 13 4 C 1S 0.02502 -0.06411 0.08584 -0.01845 -0.02123 14 1PX -0.01050 0.00001 -0.02804 -0.01130 -0.20148 15 1PY -0.03008 0.01985 0.05071 0.03239 0.03431 16 1PZ -0.00495 -0.00635 0.02021 0.00119 -0.07168 17 5 C 1S -0.11025 0.13298 0.05654 0.10440 -0.04964 18 1PX 0.00613 0.04958 0.00164 0.02670 0.02805 19 1PY 0.03364 -0.07076 -0.07018 -0.06155 -0.03188 20 1PZ 0.03496 -0.01317 -0.02114 -0.02173 0.03064 21 6 C 1S 0.02689 -0.05485 -0.00484 0.00184 0.05544 22 1PX -0.01054 -0.02795 0.00439 -0.02164 -0.03879 23 1PY -0.03014 0.03366 0.01712 0.01758 0.00695 24 1PZ -0.03699 -0.04186 0.00742 0.00664 -0.00739 25 7 H 1S -0.15037 -0.17324 0.02566 -0.02131 -0.06263 26 8 H 1S 0.15476 -0.17482 0.06533 -0.02068 0.04354 27 9 H 1S 0.09732 -0.07057 -0.04735 -0.06643 0.04943 28 10 H 1S -0.01827 0.07985 0.01144 0.01124 -0.02006 29 11 C 1S -0.28217 -0.08518 0.35074 0.23454 -0.02371 30 1PX -0.13685 -0.08114 0.10285 0.04039 0.00349 31 1PY 0.07701 0.00530 -0.09015 -0.17935 0.02143 32 1PZ 0.04772 0.18393 -0.07046 -0.13275 0.00225 33 12 C 1S -0.03989 -0.20340 -0.09432 -0.10505 -0.01170 34 1PX 0.06698 0.09231 -0.06369 -0.03444 0.03122 35 1PY -0.04425 0.12121 -0.02557 0.14950 -0.02386 36 1PZ -0.04938 -0.12201 0.04530 0.03086 0.01519 37 13 C 1S 0.08686 0.00227 0.12663 -0.04793 0.11796 38 1PX 0.06167 -0.07344 0.14479 -0.05059 -0.08323 39 1PY 0.03674 0.01150 0.03907 0.01158 -0.01158 40 1PZ 0.02476 -0.00167 0.01273 -0.04061 -0.02817 41 14 C 1S 0.02094 -0.09152 0.07043 -0.13658 0.03926 42 1PX 0.03881 0.14789 0.03260 0.07627 0.04958 43 1PY 0.16525 -0.16626 0.31710 -0.23094 0.07311 44 1PZ -0.04634 0.07568 -0.08992 0.11804 -0.01400 45 15 C 1S -0.24688 -0.25561 -0.28491 -0.07654 -0.07330 46 1PX -0.10587 -0.09683 -0.09014 -0.05135 0.01295 47 1PY -0.09901 -0.02176 -0.22938 0.05492 -0.03861 48 1PZ 0.01074 0.13707 0.06240 -0.10397 0.02891 49 16 C 1S 0.32203 -0.14344 -0.13240 0.38349 -0.03256 50 1PX 0.10805 0.04566 -0.02426 0.06908 -0.01929 51 1PY -0.00012 0.00432 0.09951 0.09984 0.00049 52 1PZ 0.10221 -0.24451 -0.01949 0.20796 -0.01938 53 17 H 1S 0.22953 -0.02660 -0.25253 -0.17910 0.02269 54 18 H 1S -0.03065 0.17957 0.06732 0.17883 0.00541 55 19 H 1S 0.20486 0.28451 0.25251 0.01469 0.05341 56 20 H 1S -0.25903 0.27936 0.07476 -0.38218 0.02571 57 21 H 1S 0.10638 -0.13177 -0.00908 0.01276 0.30119 58 22 H 1S -0.14187 -0.07258 -0.00064 0.00953 0.01512 59 23 H 1S -0.02923 0.00337 0.00858 -0.01521 -0.07025 60 24 H 1S 0.08787 -0.17188 -0.08707 -0.13200 -0.00121 61 25 H 1S 0.08414 0.25683 0.00742 0.05819 0.00285 62 26 H 1S 0.26895 0.20621 -0.32454 -0.27641 0.01549 63 27 H 1S -0.29809 0.05102 0.10262 -0.28277 0.03243 64 28 H 1S 0.23644 0.12146 0.31320 0.05603 0.05479 65 29 H 1S -0.14729 0.26253 -0.30292 0.32250 -0.08011 66 30 H 1S -0.15522 0.03855 -0.09538 0.08225 0.60443 66 V Eigenvalues -- 0.25248 1 1 C 1S -0.02748 2 1PX -0.02544 3 1PY -0.00603 4 1PZ -0.02696 5 2 C 1S 0.02807 6 1PX -0.00978 7 1PY 0.02356 8 1PZ 0.02845 9 3 C 1S 0.05812 10 1PX 0.06423 11 1PY -0.04640 12 1PZ 0.00262 13 4 C 1S -0.06181 14 1PX -0.04450 15 1PY -0.15250 16 1PZ -0.01724 17 5 C 1S -0.18896 18 1PX -0.03839 19 1PY 0.07800 20 1PZ 0.04242 21 6 C 1S -0.00073 22 1PX 0.03232 23 1PY -0.01871 24 1PZ -0.01837 25 7 H 1S 0.05310 26 8 H 1S -0.03498 27 9 H 1S 0.11822 28 10 H 1S -0.00895 29 11 C 1S 0.03213 30 1PX 0.09696 31 1PY -0.00603 32 1PZ 0.01813 33 12 C 1S 0.36306 34 1PX -0.13681 35 1PY -0.11496 36 1PZ 0.00797 37 13 C 1S 0.12179 38 1PX 0.00698 39 1PY 0.32445 40 1PZ -0.09106 41 14 C 1S -0.30364 42 1PX 0.25990 43 1PY -0.02933 44 1PZ 0.08377 45 15 C 1S -0.17880 46 1PX -0.07372 47 1PY -0.06029 48 1PZ 0.02670 49 16 C 1S -0.03306 50 1PX -0.02043 51 1PY 0.05795 52 1PZ -0.04469 53 17 H 1S -0.04412 54 18 H 1S -0.32001 55 19 H 1S 0.14755 56 20 H 1S 0.04164 57 21 H 1S -0.03179 58 22 H 1S 0.01292 59 23 H 1S 0.01520 60 24 H 1S 0.20522 61 25 H 1S -0.26696 62 26 H 1S -0.03292 63 27 H 1S 0.03368 64 28 H 1S 0.13335 65 29 H 1S 0.33126 66 30 H 1S 0.00104 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10093 2 1PX -0.00190 1.12416 3 1PY 0.00205 -0.04463 0.98046 4 1PZ 0.03526 0.00917 -0.01127 1.04481 5 2 C 1S 0.18683 0.10879 0.35368 -0.21568 1.08790 6 1PX -0.12245 0.00033 -0.18356 0.10939 0.00066 7 1PY -0.37528 -0.17680 -0.51444 0.34180 0.04694 8 1PZ 0.17744 0.08701 0.29956 -0.09920 0.03808 9 3 C 1S -0.00011 -0.00305 -0.00250 0.00147 0.23334 10 1PX 0.00803 -0.00108 -0.01288 0.01924 -0.00946 11 1PY 0.01374 -0.00800 -0.01032 0.03442 0.19005 12 1PZ 0.00356 0.00006 0.00158 -0.01921 0.37568 13 4 C 1S -0.01698 0.00715 0.01450 0.01027 -0.00514 14 1PX 0.03024 0.00486 0.02559 -0.03556 -0.00325 15 1PY 0.01620 -0.00387 -0.01458 -0.02329 -0.00956 16 1PZ -0.05519 -0.02117 -0.11053 0.06751 0.01221 17 5 C 1S -0.00044 -0.01269 0.00282 0.01330 0.00285 18 1PX -0.00130 0.00911 -0.01126 -0.01345 0.02378 19 1PY -0.00903 0.00187 0.00141 0.01378 0.01763 20 1PZ -0.00638 -0.00481 0.03228 0.02002 -0.02619 21 6 C 1S 0.20762 -0.07447 -0.30758 -0.30869 -0.00014 22 1PX 0.13082 0.03537 -0.14217 -0.16098 -0.00219 23 1PY 0.35540 -0.12112 -0.38789 -0.42801 -0.01545 24 1PZ 0.22651 -0.10723 -0.34973 -0.20744 0.00781 25 7 H 1S 0.50773 0.64950 -0.23413 0.49026 -0.00436 26 8 H 1S -0.00933 0.00420 -0.01687 0.01503 0.51943 27 9 H 1S 0.01656 -0.00794 -0.04039 -0.01648 0.00751 28 10 H 1S -0.01480 -0.00476 -0.00787 0.01645 0.03573 29 11 C 1S 0.00032 0.00050 -0.00122 0.00055 -0.00076 30 1PX -0.00085 -0.00109 0.00233 -0.00119 0.00127 31 1PY -0.00034 -0.00017 -0.00060 0.00043 0.00016 32 1PZ 0.00007 0.00004 -0.00027 0.00041 0.00040 33 12 C 1S -0.00305 -0.00524 0.00550 -0.00511 0.00036 34 1PX 0.00231 0.00289 -0.00375 0.00429 0.00019 35 1PY 0.00413 0.00186 0.00317 -0.00573 0.00078 36 1PZ -0.00633 -0.00911 0.00316 -0.00688 -0.00008 37 13 C 1S -0.00191 -0.00277 -0.00244 -0.00346 -0.00864 38 1PX 0.00099 0.00115 0.00365 0.00498 0.01420 39 1PY -0.00131 0.00000 -0.00064 0.00135 -0.00662 40 1PZ -0.00494 0.00255 0.00258 0.00280 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0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.860420 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867718 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856918 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.877364 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872765 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862964 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.858045 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866795 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877770 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867821 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.854448 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861440 Mulliken charges: 1 1 C -0.250365 2 C -0.227300 3 C -0.213106 4 C -0.013713 5 C -0.259874 6 C -0.245684 7 H 0.130673 8 H 0.128203 9 H 0.142863 10 H 0.122539 11 C -0.245667 12 C -0.269830 13 C 0.014068 14 C -0.186655 15 C -0.251975 16 C -0.248280 17 H 0.121838 18 H 0.136732 19 H 0.139580 20 H 0.132282 21 H 0.143082 22 H 0.122636 23 H 0.127235 24 H 0.137036 25 H 0.141955 26 H 0.133205 27 H 0.122230 28 H 0.132179 29 H 0.145552 30 H 0.138560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002945 2 C 0.043984 3 C -0.074546 4 C -0.013713 5 C 0.020025 6 C 0.004091 11 C 0.009377 12 C 0.008857 13 C 0.014068 14 C -0.041103 15 C 0.019783 16 C 0.006232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2700 Y= -0.8729 Z= 1.0450 Tot= 1.3881 N-N= 4.131585765411D+02 E-N=-7.424938802041D+02 KE=-4.349036580201D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096571 -1.161533 2 O -1.066180 -1.131143 3 O -0.966870 -1.029375 4 O -0.958478 -1.017591 5 O -0.934410 -0.999520 6 O -0.901188 -0.959226 7 O -0.804000 -0.855845 8 O -0.781642 -0.832468 9 O -0.757510 -0.813231 10 O -0.732967 -0.789992 11 O -0.666306 -0.721172 12 O -0.631686 -0.680792 13 O -0.594301 -0.633493 14 O -0.577186 -0.625190 15 O -0.553247 -0.580145 16 O -0.548536 -0.596555 17 O -0.537876 -0.580160 18 O -0.527630 -0.573563 19 O -0.507878 -0.546069 20 O -0.496863 -0.517153 21 O -0.477746 -0.526520 22 O -0.477088 -0.515519 23 O -0.468535 -0.483755 24 O -0.462699 -0.501894 25 O -0.445107 -0.508435 26 O -0.435711 -0.472852 27 O -0.426468 -0.455667 28 O -0.415968 -0.482825 29 O -0.409993 -0.470450 30 O -0.405936 -0.446082 31 O -0.395822 -0.448419 32 O -0.354077 -0.425739 33 O -0.282946 -0.362812 34 V 0.007711 -0.330748 35 V 0.076095 -0.290248 36 V 0.141911 -0.229169 37 V 0.145411 -0.234306 38 V 0.149520 -0.223352 39 V 0.154152 -0.215230 40 V 0.155696 -0.213658 41 V 0.168283 -0.224220 42 V 0.172568 -0.228502 43 V 0.178348 -0.230888 44 V 0.182608 -0.237352 45 V 0.188438 -0.217431 46 V 0.197529 -0.234341 47 V 0.204341 -0.260565 48 V 0.206898 -0.270709 49 V 0.211843 -0.255779 50 V 0.214444 -0.263314 51 V 0.218285 -0.253917 52 V 0.223947 -0.252085 53 V 0.225479 -0.249583 54 V 0.227542 -0.250516 55 V 0.230470 -0.238515 56 V 0.232033 -0.267984 57 V 0.234445 -0.235718 58 V 0.237026 -0.267257 59 V 0.239810 -0.259283 60 V 0.240570 -0.276966 61 V 0.240974 -0.272813 62 V 0.241693 -0.261238 63 V 0.244525 -0.254358 64 V 0.245782 -0.259632 65 V 0.250317 -0.250401 66 V 0.252476 -0.245675 Total kinetic energy from orbitals=-4.349036580201D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131841 0.000015983 -0.000037823 2 6 0.000101363 0.000004123 -0.000011389 3 6 0.000009192 -0.000002170 0.000008575 4 6 -0.000015092 -0.000031956 0.000049476 5 6 -0.000044311 -0.000003023 0.000002122 6 6 0.000036281 0.000027554 -0.000055919 7 1 0.000019170 -0.000001313 -0.000001607 8 1 0.000007666 0.000003292 -0.000004916 9 1 -0.000011568 0.000000829 0.000001017 10 1 0.000004222 0.000001562 -0.000005120 11 6 0.000025510 0.000037424 -0.000073041 12 6 -0.000008253 -0.000067851 0.000169754 13 6 -0.000009267 -0.000043017 0.000093161 14 6 -0.000031879 -0.000012357 0.000045607 15 6 -0.000055398 0.000017600 -0.000013374 16 6 -0.000138265 0.000084771 -0.000113771 17 1 0.000003268 0.000000977 -0.000021131 18 1 -0.000007016 -0.000049699 0.000049362 19 1 0.000005347 -0.000005653 0.000002457 20 1 -0.000036911 0.000019721 -0.000031531 21 1 0.000014734 0.000000184 0.000001911 22 1 0.000010284 0.000005600 -0.000012354 23 1 -0.000003692 0.000005753 -0.000008033 24 1 -0.000005029 -0.000003405 0.000004098 25 1 -0.000037516 -0.000017729 -0.000028106 26 1 0.000029641 -0.000009946 0.000015276 27 1 0.000019133 0.000012490 -0.000028184 28 1 -0.000005484 0.000007549 0.000001746 29 1 -0.000003251 0.000000068 0.000002100 30 1 -0.000004720 0.000002638 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169754 RMS 0.000041203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393183 RMS 0.000092329 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 -- En-DIIS/RFO-DIIS 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 0.28114 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 --- 0.33396 0.33464 0.33466 0.33632 0.34858 Eigenvalues --- 0.35456 0.36896 0.45799 0.53130 RFO step: Lambda=-6.29081082D-05 EMin= 3.22567248D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02188050 RMS(Int)= 0.00012536 Iteration 2 RMS(Cart)= 0.00022322 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98815 0.00006 0.00000 0.00008 0.00008 2.98823 R2 2.95331 -0.00006 0.00000 -0.00010 -0.00011 2.95321 R3 2.08813 -0.00002 0.00000 -0.00005 -0.00005 2.08808 R4 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 R5 2.81324 0.00003 0.00000 -0.00007 -0.00007 2.81317 R6 2.07956 0.00000 0.00000 0.00001 0.00001 2.07957 R7 2.08362 -0.00001 0.00000 -0.00003 -0.00003 2.08359 R8 2.60059 0.00011 0.00000 0.00024 0.00024 2.60083 R9 2.04940 0.00000 0.00000 -0.00001 -0.00001 2.04939 R10 2.83807 0.00003 0.00000 0.00012 0.00012 2.83819 R11 2.76003 0.00026 0.00000 0.00071 0.00071 2.76074 R12 2.98251 -0.00007 0.00000 -0.00008 -0.00008 2.98243 R13 2.08431 -0.00001 0.00000 -0.00002 -0.00002 2.08428 R14 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 R15 2.08383 0.00000 0.00000 -0.00001 -0.00001 2.08383 R16 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 R17 2.90184 0.00001 0.00000 -0.00017 -0.00017 2.90167 R18 2.89813 -0.00008 0.00000 -0.00005 -0.00006 2.89807 R19 2.08811 -0.00002 0.00000 -0.00005 -0.00005 2.08806 R20 2.09272 -0.00003 0.00000 -0.00008 -0.00008 2.09263 R21 2.84959 0.00005 0.00000 -0.00015 -0.00015 2.84945 R22 2.09690 -0.00006 0.00000 -0.00020 -0.00020 2.09671 R23 2.09823 -0.00004 0.00000 -0.00012 -0.00012 2.09810 R24 2.54989 0.00010 0.00000 0.00010 0.00011 2.55000 R25 2.82941 0.00009 0.00000 0.00045 0.00045 2.82986 R26 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05905 R27 2.90284 -0.00005 0.00000 0.00009 0.00009 2.90293 R28 2.09957 -0.00001 0.00000 -0.00002 -0.00002 2.09955 R29 2.09442 -0.00001 0.00000 -0.00002 -0.00002 2.09440 R30 2.09171 -0.00005 0.00000 -0.00014 -0.00014 2.09156 R31 2.08739 -0.00002 0.00000 -0.00006 -0.00006 2.08733 A1 2.04469 -0.00005 0.00000 0.00038 0.00037 2.04506 A2 1.86936 0.00001 0.00000 -0.00013 -0.00013 1.86923 A3 1.89738 0.00003 0.00000 0.00003 0.00003 1.89741 A4 1.88624 0.00004 0.00000 -0.00021 -0.00021 1.88604 A5 1.88816 -0.00002 0.00000 -0.00006 -0.00006 1.88810 A6 1.87113 -0.00001 0.00000 -0.00005 -0.00005 1.87108 A7 1.76093 -0.00001 0.00000 0.00002 0.00002 1.76095 A8 1.94399 -0.00005 0.00000 -0.00060 -0.00061 1.94339 A9 1.91683 0.00005 0.00000 0.00055 0.00056 1.91739 A10 1.96954 0.00002 0.00000 -0.00045 -0.00045 1.96909 A11 2.00240 -0.00001 0.00000 0.00047 0.00047 2.00287 A12 1.86982 0.00000 0.00000 0.00000 0.00000 1.86982 A13 1.95896 0.00016 0.00000 0.00122 0.00122 1.96018 A14 2.03757 -0.00016 0.00000 -0.00175 -0.00176 2.03582 A15 2.12346 -0.00002 0.00000 -0.00090 -0.00090 2.12255 A16 1.88202 -0.00022 0.00000 0.00040 0.00038 1.88240 A17 2.16918 0.00039 0.00000 0.00368 0.00366 2.17283 A18 2.14741 -0.00011 0.00000 0.00090 0.00087 2.14828 A19 1.79123 0.00019 0.00000 0.00152 0.00152 1.79275 A20 1.98182 -0.00001 0.00000 -0.00073 -0.00073 1.98109 A21 1.97264 -0.00011 0.00000 0.00005 0.00004 1.97268 A22 1.92014 -0.00020 0.00000 -0.00119 -0.00119 1.91895 A23 1.94083 0.00009 0.00000 0.00065 0.00064 1.94148 A24 1.85845 0.00003 0.00000 -0.00027 -0.00027 1.85818 A25 2.04706 0.00003 0.00000 0.00060 0.00060 2.04767 A26 1.88451 0.00003 0.00000 -0.00002 -0.00002 1.88449 A27 1.88777 -0.00004 0.00000 -0.00014 -0.00014 1.88763 A28 1.89503 0.00001 0.00000 0.00000 0.00000 1.89503 A29 1.87589 -0.00003 0.00000 -0.00037 -0.00037 1.87552 A30 1.86603 0.00000 0.00000 -0.00013 -0.00013 1.86591 A31 1.93723 0.00008 0.00000 0.00044 0.00044 1.93767 A32 1.91881 0.00000 0.00000 0.00005 0.00006 1.91886 A33 1.91296 -0.00006 0.00000 -0.00042 -0.00041 1.91254 A34 1.92549 -0.00003 0.00000 -0.00006 -0.00006 1.92542 A35 1.91248 -0.00001 0.00000 0.00004 0.00004 1.91252 A36 1.85511 0.00001 0.00000 -0.00009 -0.00009 1.85502 A37 1.97463 0.00002 0.00000 -0.00039 -0.00039 1.97425 A38 1.90966 -0.00012 0.00000 -0.00117 -0.00117 1.90848 A39 1.91792 0.00010 0.00000 0.00127 0.00127 1.91920 A40 1.92034 0.00000 0.00000 -0.00061 -0.00062 1.91972 A41 1.88784 0.00000 0.00000 0.00088 0.00088 1.88871 A42 1.84918 0.00000 0.00000 0.00009 0.00009 1.84927 A43 2.06550 -0.00001 0.00000 0.00010 0.00006 2.06556 A44 2.08620 0.00011 0.00000 0.00058 0.00054 2.08674 A45 2.13148 -0.00010 0.00000 -0.00071 -0.00074 2.13074 A46 2.16223 0.00003 0.00000 0.00049 0.00049 2.16271 A47 2.11444 -0.00001 0.00000 -0.00026 -0.00028 2.11416 A48 2.00645 -0.00002 0.00000 -0.00032 -0.00033 2.00612 A49 1.96351 0.00004 0.00000 0.00142 0.00142 1.96492 A50 1.89731 -0.00005 0.00000 -0.00102 -0.00102 1.89629 A51 1.91868 0.00003 0.00000 0.00042 0.00042 1.91911 A52 1.91745 -0.00002 0.00000 -0.00111 -0.00111 1.91634 A53 1.91635 0.00000 0.00000 0.00045 0.00045 1.91679 A54 1.84684 0.00000 0.00000 -0.00029 -0.00029 1.84655 A55 1.92495 -0.00001 0.00000 0.00081 0.00080 1.92575 A56 1.91590 -0.00003 0.00000 -0.00033 -0.00032 1.91557 A57 1.92709 0.00002 0.00000 -0.00011 -0.00011 1.92698 A58 1.91433 -0.00001 0.00000 -0.00016 -0.00016 1.91417 A59 1.92422 0.00001 0.00000 -0.00014 -0.00014 1.92408 A60 1.85620 0.00000 0.00000 -0.00011 -0.00012 1.85608 D1 -0.18588 -0.00003 0.00000 0.00401 0.00400 -0.18187 D2 1.90848 -0.00003 0.00000 0.00322 0.00322 1.91170 D3 -2.30614 -0.00003 0.00000 0.00321 0.00320 -2.30294 D4 1.93487 -0.00001 0.00000 0.00388 0.00388 1.93876 D5 -2.25395 -0.00002 0.00000 0.00310 0.00310 -2.25086 D6 -0.18539 -0.00001 0.00000 0.00308 0.00308 -0.18231 D7 -2.33186 0.00000 0.00000 0.00378 0.00378 -2.32808 D8 -0.23750 0.00000 0.00000 0.00299 0.00299 -0.23451 D9 1.83106 0.00000 0.00000 0.00298 0.00298 1.83404 D10 0.70650 -0.00005 0.00000 -0.00278 -0.00278 0.70372 D11 2.85277 0.00001 0.00000 -0.00237 -0.00237 2.85040 D12 -1.41694 0.00001 0.00000 -0.00261 -0.00260 -1.41955 D13 -1.40543 -0.00005 0.00000 -0.00270 -0.00270 -1.40814 D14 0.74084 0.00001 0.00000 -0.00229 -0.00229 0.73855 D15 2.75431 0.00001 0.00000 -0.00253 -0.00253 2.75178 D16 2.85720 -0.00005 0.00000 -0.00251 -0.00251 2.85469 D17 -1.27971 0.00000 0.00000 -0.00210 -0.00210 -1.28181 D18 0.73376 0.00000 0.00000 -0.00234 -0.00234 0.73142 D19 -0.90716 -0.00006 0.00000 -0.00301 -0.00301 -0.91018 D20 1.66303 -0.00009 0.00000 -0.00552 -0.00552 1.65751 D21 -2.98315 -0.00001 0.00000 -0.00211 -0.00211 -2.98526 D22 -0.41296 -0.00004 0.00000 -0.00462 -0.00462 -0.41758 D23 1.15168 -0.00001 0.00000 -0.00211 -0.00212 1.14956 D24 -2.56131 -0.00004 0.00000 -0.00463 -0.00463 -2.56594 D25 1.64509 -0.00013 0.00000 -0.00218 -0.00218 1.64291 D26 -1.07492 -0.00024 0.00000 -0.01398 -0.01399 -1.08891 D27 -0.89313 -0.00006 0.00000 0.00073 0.00074 -0.89239 D28 2.67006 -0.00016 0.00000 -0.01107 -0.01107 2.65898 D29 -0.89516 0.00011 0.00000 0.00401 0.00401 -0.89114 D30 1.17664 -0.00001 0.00000 0.00316 0.00317 1.17981 D31 -2.98715 -0.00006 0.00000 0.00228 0.00228 -2.98487 D32 1.83129 0.00036 0.00000 0.01646 0.01645 1.84774 D33 -2.38010 0.00024 0.00000 0.01561 0.01560 -2.36449 D34 -0.26070 0.00019 0.00000 0.01472 0.01471 -0.24599 D35 2.55021 0.00007 0.00000 0.00645 0.00647 2.55668 D36 -0.59446 -0.00015 0.00000 -0.00811 -0.00811 -0.60257 D37 -0.10810 -0.00005 0.00000 -0.00711 -0.00712 -0.11521 D38 3.03041 -0.00027 0.00000 -0.02168 -0.02169 3.00872 D39 -0.13837 0.00007 0.00000 -0.00130 -0.00130 -0.13966 D40 -2.27925 0.00000 0.00000 -0.00170 -0.00170 -2.28095 D41 1.99123 0.00001 0.00000 -0.00136 -0.00136 1.98986 D42 -2.25298 0.00007 0.00000 -0.00072 -0.00072 -2.25370 D43 1.88932 0.00000 0.00000 -0.00112 -0.00113 1.88819 D44 -0.12339 0.00001 0.00000 -0.00078 -0.00078 -0.12417 D45 1.97558 0.00010 0.00000 -0.00003 -0.00003 1.97555 D46 -0.16531 0.00003 0.00000 -0.00043 -0.00043 -0.16574 D47 -2.17802 0.00004 0.00000 -0.00009 -0.00009 -2.17811 D48 0.76195 0.00006 0.00000 0.00506 0.00507 0.76702 D49 2.90973 -0.00002 0.00000 0.00313 0.00313 2.91286 D50 -1.35000 -0.00003 0.00000 0.00329 0.00329 -1.34671 D51 2.89718 0.00008 0.00000 0.00532 0.00532 2.90250 D52 -1.23823 0.00000 0.00000 0.00339 0.00339 -1.23484 D53 0.78523 -0.00001 0.00000 0.00354 0.00354 0.78878 D54 -1.35297 0.00006 0.00000 0.00500 0.00500 -1.34796 D55 0.79481 -0.00002 0.00000 0.00307 0.00307 0.79788 D56 2.81827 -0.00003 0.00000 0.00322 0.00323 2.82149 D57 -1.04876 0.00006 0.00000 0.00253 0.00254 -1.04622 D58 1.06249 0.00003 0.00000 0.00264 0.00265 1.06513 D59 3.10344 0.00003 0.00000 0.00224 0.00225 3.10568 D60 3.10308 0.00002 0.00000 0.00221 0.00221 3.10529 D61 -1.06886 -0.00001 0.00000 0.00232 0.00232 -1.06654 D62 0.97209 -0.00001 0.00000 0.00192 0.00192 0.97401 D63 1.06645 0.00003 0.00000 0.00233 0.00233 1.06878 D64 -3.10550 0.00000 0.00000 0.00244 0.00244 -3.10306 D65 -1.06455 0.00000 0.00000 0.00204 0.00204 -1.06251 D66 2.89389 -0.00034 0.00000 -0.02389 -0.02389 2.87000 D67 -0.24453 -0.00012 0.00000 -0.00893 -0.00893 -0.25346 D68 0.75204 -0.00020 0.00000 -0.02164 -0.02164 0.73040 D69 -2.38638 0.00003 0.00000 -0.00668 -0.00668 -2.39306 D70 -1.26041 -0.00020 0.00000 -0.02191 -0.02190 -1.28231 D71 1.88435 0.00003 0.00000 -0.00694 -0.00694 1.87741 D72 -3.13679 0.00035 0.00000 0.02054 0.02054 -3.11625 D73 -0.00834 0.00022 0.00000 0.01165 0.01166 0.00331 D74 0.00160 0.00012 0.00000 0.00541 0.00541 0.00700 D75 3.13004 -0.00001 0.00000 -0.00348 -0.00348 3.12656 D76 -0.28591 -0.00002 0.00000 0.00242 0.00242 -0.28350 D77 1.84175 -0.00006 0.00000 0.00123 0.00123 1.84298 D78 -2.42738 -0.00006 0.00000 0.00054 0.00054 -2.42684 D79 2.86809 0.00011 0.00000 0.01080 0.01081 2.87890 D80 -1.28744 0.00007 0.00000 0.00962 0.00962 -1.27782 D81 0.72662 0.00006 0.00000 0.00893 0.00893 0.73555 D82 0.79522 -0.00010 0.00000 -0.00623 -0.00623 0.78899 D83 -1.31696 -0.00005 0.00000 -0.00624 -0.00624 -1.32320 D84 2.92790 -0.00006 0.00000 -0.00592 -0.00592 2.92198 D85 -1.32098 -0.00004 0.00000 -0.00510 -0.00510 -1.32608 D86 2.85003 0.00000 0.00000 -0.00511 -0.00511 2.84492 D87 0.81171 0.00000 0.00000 -0.00479 -0.00479 0.80692 D88 2.93800 -0.00003 0.00000 -0.00437 -0.00437 2.93363 D89 0.82583 0.00001 0.00000 -0.00438 -0.00438 0.82144 D90 -1.21250 0.00001 0.00000 -0.00406 -0.00406 -1.21656 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.088604 0.001800 NO RMS Displacement 0.021831 0.001200 NO Predicted change in Energy=-3.164146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374547 -0.456835 1.242061 2 6 0 1.897720 -1.659193 0.332398 3 6 0 1.690509 -0.963689 -0.967396 4 6 0 0.881872 0.143210 -0.844586 5 6 0 1.767200 1.341366 -0.653945 6 6 0 2.714129 0.889580 0.525052 7 1 0 1.568382 -0.262291 1.972267 8 1 0 2.663213 -2.447854 0.277187 9 1 0 2.368002 1.590633 -1.544682 10 1 0 2.730703 1.686257 1.287289 11 6 0 -2.578632 1.297458 0.460365 12 6 0 -1.045013 1.265090 0.391695 13 6 0 -0.512744 0.105008 -0.411140 14 6 0 -1.287691 -0.945371 -0.753260 15 6 0 -2.734895 -1.069676 -0.389054 16 6 0 -3.146847 -0.101237 0.729973 17 1 0 -2.905927 2.002488 1.245692 18 1 0 -0.675797 2.221372 -0.032874 19 1 0 -3.347226 -0.878797 -1.296257 20 1 0 -2.773966 -0.475406 1.702588 21 1 0 0.990630 -2.116424 0.761150 22 1 0 3.261543 -0.775571 1.812999 23 1 0 3.737965 0.813690 0.117319 24 1 0 1.207600 2.253106 -0.389484 25 1 0 -0.620984 1.201973 1.415860 26 1 0 -2.984751 1.685362 -0.494032 27 1 0 -4.247453 -0.060247 0.813943 28 1 0 -2.960643 -2.111677 -0.086359 29 1 0 -0.890594 -1.769081 -1.345749 30 1 0 2.516472 -0.989195 -1.669720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581302 0.000000 3 C 2.367808 1.488667 0.000000 4 C 2.634811 2.380314 1.376300 0.000000 5 C 2.682766 3.161212 2.327534 1.501908 0.000000 6 C 1.562770 2.683260 2.590329 2.406271 1.578232 7 H 1.104966 2.179213 3.024648 2.927523 3.083543 8 H 2.231248 1.100461 2.167461 3.338437 4.003503 9 H 3.458050 3.782323 2.704961 2.189463 1.102956 10 H 2.172955 3.577389 3.631504 3.216218 2.194464 11 C 5.312492 5.366180 5.037544 3.874310 4.486632 12 C 3.921931 4.149051 3.781226 2.549489 3.001288 13 C 3.374195 3.078245 2.511147 1.460921 2.604935 14 C 4.199044 3.440210 2.985945 2.429065 3.817250 15 C 5.398380 4.725373 4.464293 3.841824 5.113918 16 C 5.556480 5.294615 5.198548 4.332386 5.305110 17 H 5.825091 6.108767 5.901118 4.708885 5.087614 18 H 4.254745 4.670674 4.076438 2.721023 2.669902 19 H 6.273739 5.547161 5.049171 4.374218 5.612401 20 H 5.169102 5.010332 5.224823 4.498437 5.429190 21 H 2.213761 1.102588 2.192374 2.774196 3.816001 22 H 1.101964 2.198404 3.199084 3.683714 3.577750 23 H 2.176738 3.089970 2.920233 3.087405 2.181101 24 H 3.371570 4.037755 3.303778 2.182859 1.101980 25 H 3.428564 3.962831 3.963963 2.913618 3.163376 26 H 6.027031 5.975580 5.394404 4.177546 4.767069 27 H 6.647665 6.368019 6.264884 5.394635 6.347855 28 H 5.741730 4.897325 4.871070 4.519331 5.882021 29 H 4.368054 3.256216 2.730183 2.655119 4.149379 30 H 2.963447 2.200051 1.084492 2.152929 2.650420 6 7 8 9 10 6 C 0.000000 7 H 2.175770 0.000000 8 H 3.347013 2.974666 0.000000 9 H 2.212482 4.054831 4.440240 0.000000 10 H 1.102713 2.370027 4.256258 2.856704 0.000000 11 C 5.308848 4.681495 6.444987 5.345592 5.387393 12 C 3.780204 3.414811 5.248810 3.937539 3.903268 13 C 3.450322 3.185377 4.132505 3.433759 3.988102 14 C 4.584288 4.006526 4.350738 4.519044 5.218889 15 C 5.862263 4.974525 5.610955 5.869607 6.346499 16 C 5.947667 4.878792 6.282389 6.200810 6.168576 17 H 5.774333 5.067206 7.194363 5.980815 5.645647 18 H 3.684637 3.901989 5.748634 3.456604 3.692346 19 H 6.571480 5.935194 6.408045 6.230862 7.084873 20 H 5.776588 4.355931 5.956948 6.422859 5.928460 21 H 3.473075 2.288757 1.772455 4.577804 4.214861 22 H 2.175132 1.776405 2.348031 4.203732 2.572695 23 H 1.104647 3.050518 3.437778 2.289691 1.773353 24 H 2.228275 3.469187 4.966113 1.766320 2.335108 25 H 3.466137 2.692022 5.040214 4.224915 3.388933 26 H 5.843717 5.532360 7.041146 5.455713 5.986611 27 H 7.032016 5.933504 7.331171 7.214760 7.208952 28 H 6.448597 5.307564 5.645612 6.650434 6.978727 29 H 4.854112 4.396158 3.965374 4.684624 5.655620 30 H 2.895839 3.832927 2.437142 2.587121 3.993475 11 12 13 14 15 11 C 0.000000 12 C 1.535496 0.000000 13 C 2.539557 1.507862 0.000000 14 C 2.858268 2.501190 1.349402 0.000000 15 C 2.519772 2.986034 2.513627 1.497497 0.000000 16 C 1.533593 2.529621 2.878050 2.523688 1.536163 17 H 1.104955 2.176250 3.474600 3.912079 3.484226 18 H 2.172022 1.109529 2.156077 3.304789 3.898428 19 H 2.900439 3.570100 3.128193 2.130953 1.111036 20 H 2.173551 2.781554 3.149262 2.908792 2.174775 21 H 4.948201 3.964212 2.927312 2.975828 4.037102 22 H 6.343084 4.973010 4.468496 5.225902 6.394748 23 H 6.344376 4.812061 4.341662 5.395315 6.760281 24 H 3.996380 2.580830 2.752159 4.072968 5.155981 25 H 2.180475 1.110269 2.133771 3.124206 3.589807 26 H 1.107373 2.173413 2.935167 3.141331 2.768335 27 H 2.180217 3.491480 3.933979 3.464067 2.180362 28 H 3.473766 3.911615 3.318341 2.145646 1.108311 29 H 3.938932 3.499822 2.128021 1.089600 2.192232 30 H 5.977134 4.692059 3.457955 3.913244 5.405871 16 17 18 19 20 16 C 0.000000 17 H 2.179373 0.000000 18 H 3.475994 2.579946 0.000000 19 H 2.179532 3.867563 4.282956 0.000000 20 H 1.106807 2.523118 3.832330 3.079679 0.000000 21 H 4.602246 5.690639 4.714226 4.957988 4.213245 22 H 6.534151 6.788014 5.281246 7.304379 6.043977 23 H 6.972308 6.843082 4.635237 7.420421 6.824961 24 H 5.075167 4.433702 1.917124 5.601562 5.260648 25 H 2.923829 2.427086 1.772290 4.372365 2.744293 26 H 2.171727 1.770147 2.414796 2.711063 3.088444 27 H 1.104566 2.498194 4.321991 2.435852 1.770087 28 H 2.177829 4.324778 4.898846 1.770111 2.431576 29 H 3.490129 5.000186 4.206363 2.613446 3.809599 30 H 6.214513 6.844867 4.814311 5.876616 6.294853 21 22 23 24 25 21 H 0.000000 22 H 2.839246 0.000000 23 H 4.067915 2.372354 0.000000 24 H 4.523696 4.271124 2.954914 0.000000 25 H 3.746692 4.375205 4.564801 2.776305 0.000000 26 H 5.642048 7.098927 6.806502 4.231911 3.077133 27 H 5.627447 7.608864 8.063247 6.046275 3.886744 28 H 4.041146 6.641411 7.312360 6.042969 4.325615 29 H 2.845817 5.310837 5.498621 4.636254 4.065259 30 H 3.083499 3.567926 2.817081 3.723529 4.915857 26 27 28 29 30 26 H 0.000000 27 H 2.520390 0.000000 28 H 3.818937 2.583561 0.000000 29 H 4.128449 4.341991 2.447149 0.000000 30 H 6.228880 7.265136 5.810834 3.510168 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 -2.386379 0.170955 1.271389 2 6 0 -1.942364 1.532221 0.600328 3 6 0 -1.719435 1.093718 -0.804715 4 6 0 -0.882223 0.004333 -0.885457 5 6 0 -1.735931 -1.230821 -0.921594 6 6 0 -2.692229 -1.028561 0.317519 7 1 0 -1.574212 -0.133998 1.955741 8 1 0 -2.728098 2.297579 0.689006 9 1 0 -2.331594 -1.327059 -1.844868 10 1 0 -2.686891 -1.952215 0.919856 11 6 0 2.609196 -1.281150 0.195192 12 6 0 1.075139 -1.276171 0.128909 13 6 0 0.511672 -0.002105 -0.448072 14 6 0 1.258602 1.112924 -0.588390 15 6 0 2.702721 1.205197 -0.203031 16 6 0 3.141489 0.058065 0.719665 17 1 0 2.955955 -2.110160 0.838176 18 1 0 0.730067 -2.147020 -0.465737 19 1 0 3.318245 1.200591 -1.127969 20 1 0 2.760705 0.236871 1.743410 21 1 0 -1.046681 1.925809 1.108797 22 1 0 -3.280354 0.356082 1.888528 23 1 0 -3.718376 -0.905217 -0.072421 24 1 0 -1.152481 -2.160968 -0.827924 25 1 0 0.651357 -1.413801 1.145848 26 1 0 3.023594 -1.475953 -0.813074 27 1 0 4.242929 0.030649 0.798056 28 1 0 2.901948 2.179035 0.287176 29 1 0 0.839321 2.021210 -1.020186 30 1 0 -2.546972 1.226938 -1.492870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7889835 0.6174087 0.5505697 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7382344175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futureREACTANToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001776 0.001495 -0.000635 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669970585357E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0015 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 -0.000103849 0.000065354 -0.000087748 2 6 0.000003518 0.000045413 -0.000135213 3 6 -0.000115542 0.000146435 0.000308327 4 6 -0.000413058 -0.000306419 0.000226859 5 6 0.000197036 -0.000252861 -0.000053804 6 6 -0.000050776 0.000015773 -0.000080949 7 1 0.000003370 0.000003385 0.000002479 8 1 -0.000003099 -0.000050765 0.000009536 9 1 -0.000004771 0.000049240 -0.000072114 10 1 -0.000009525 0.000009045 0.000000692 11 6 -0.000021477 -0.000014798 -0.000035217 12 6 0.000047449 -0.000141663 0.000291479 13 6 0.000242378 0.000151974 -0.000495425 14 6 -0.000005887 0.000165688 -0.000098941 15 6 0.000108515 0.000005052 0.000156249 16 6 0.000020091 -0.000000983 -0.000065087 17 1 -0.000002017 0.000002249 0.000005446 18 1 0.000114072 0.000133321 0.000083368 19 1 0.000020161 -0.000030383 -0.000077391 20 1 -0.000011348 -0.000003599 0.000015161 21 1 -0.000028895 0.000074978 -0.000040605 22 1 0.000008487 -0.000004258 -0.000024329 23 1 0.000019759 0.000002589 -0.000002066 24 1 -0.000089911 -0.000020149 0.000098540 25 1 -0.000086305 -0.000069849 -0.000059687 26 1 -0.000000538 -0.000009176 -0.000016377 27 1 -0.000004152 0.000008974 -0.000029700 28 1 0.000023600 0.000034250 0.000053455 29 1 0.000055032 -0.000096193 0.000161956 30 1 0.000087683 0.000087375 -0.000038896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495425 RMS 0.000119217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513273 RMS 0.000070578 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.48D-05 DEPred=-3.16D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 5.0454D-01 2.1282D-01 Trust test= 1.10D+00 RLast= 7.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00323 0.00374 0.00523 0.00573 0.01112 Eigenvalues --- 0.01276 0.01446 0.01605 0.01723 0.01823 Eigenvalues --- 0.02464 0.02658 0.02880 0.03152 0.03625 Eigenvalues --- 0.04093 0.04188 0.04721 0.04866 0.04973 Eigenvalues --- 0.05230 0.05238 0.05345 0.05733 0.05912 Eigenvalues --- 0.06069 0.06771 0.07264 0.07422 0.07512 Eigenvalues --- 0.07923 0.07947 0.07976 0.08060 0.08984 Eigenvalues --- 0.09020 0.09480 0.09506 0.09580 0.10946 Eigenvalues --- 0.11817 0.12196 0.12528 0.13635 0.15997 Eigenvalues --- 0.16495 0.18686 0.19126 0.19505 0.22171 Eigenvalues --- 0.22626 0.23214 0.24560 0.24791 0.25161 Eigenvalues --- 0.26011 0.28023 0.28108 0.28287 0.31040 Eigenvalues --- 0.31294 0.32138 0.32492 0.32563 0.32640 Eigenvalues --- 0.32777 0.32823 0.32881 0.32942 0.33136 Eigenvalues --- 0.33138 0.33174 0.33179 0.33367 0.33384 Eigenvalues --- 0.33396 0.33466 0.33471 0.33634 0.34859 Eigenvalues --- 0.35467 0.37982 0.46140 0.53283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.90290928D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12622 -0.12622 Iteration 1 RMS(Cart)= 0.01071746 RMS(Int)= 0.00004669 Iteration 2 RMS(Cart)= 0.00006972 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98823 -0.00006 0.00001 -0.00023 -0.00022 2.98801 R2 2.95321 -0.00008 -0.00001 -0.00021 -0.00022 2.95299 R3 2.08808 0.00000 -0.00001 -0.00001 -0.00002 2.08807 R4 2.08241 0.00000 0.00000 -0.00002 -0.00002 2.08239 R5 2.81317 -0.00023 -0.00001 -0.00092 -0.00093 2.81224 R6 2.07957 0.00003 0.00000 0.00011 0.00012 2.07969 R7 2.08359 -0.00002 0.00000 -0.00009 -0.00009 2.08350 R8 2.60083 -0.00027 0.00003 -0.00066 -0.00063 2.60020 R9 2.04939 0.00009 0.00000 0.00028 0.00028 2.04968 R10 2.83819 -0.00012 0.00002 -0.00041 -0.00039 2.83780 R11 2.76074 -0.00051 0.00009 -0.00142 -0.00133 2.75941 R12 2.98243 -0.00019 -0.00001 -0.00070 -0.00071 2.98172 R13 2.08428 0.00007 0.00000 0.00022 0.00022 2.08450 R14 2.08244 0.00005 0.00000 0.00018 0.00018 2.08262 R15 2.08383 0.00001 0.00000 0.00002 0.00002 2.08385 R16 2.08748 0.00002 0.00000 0.00006 0.00006 2.08754 R17 2.90167 0.00003 -0.00002 -0.00025 -0.00028 2.90139 R18 2.89807 -0.00004 -0.00001 -0.00004 -0.00005 2.89802 R19 2.08806 0.00001 -0.00001 0.00001 0.00000 2.08807 R20 2.09263 0.00001 -0.00001 0.00002 0.00001 2.09264 R21 2.84945 0.00009 -0.00002 -0.00012 -0.00014 2.84930 R22 2.09671 0.00012 -0.00002 0.00038 0.00035 2.09706 R23 2.09810 -0.00008 -0.00002 -0.00032 -0.00033 2.09777 R24 2.55000 -0.00018 0.00001 -0.00039 -0.00038 2.54962 R25 2.82986 -0.00014 0.00006 -0.00011 -0.00005 2.82981 R26 2.05905 0.00000 0.00000 0.00001 0.00001 2.05906 R27 2.90293 -0.00009 0.00001 0.00008 0.00009 2.90302 R28 2.09955 0.00005 0.00000 0.00016 0.00016 2.09971 R29 2.09440 -0.00002 0.00000 -0.00008 -0.00008 2.09432 R30 2.09156 0.00001 -0.00002 0.00001 -0.00001 2.09155 R31 2.08733 0.00000 -0.00001 -0.00001 -0.00001 2.08731 A1 2.04506 0.00001 0.00005 -0.00003 0.00001 2.04507 A2 1.86923 0.00000 -0.00002 0.00022 0.00020 1.86944 A3 1.89741 -0.00001 0.00000 -0.00023 -0.00023 1.89718 A4 1.88604 0.00000 -0.00003 0.00007 0.00004 1.88608 A5 1.88810 -0.00001 -0.00001 -0.00014 -0.00015 1.88795 A6 1.87108 0.00001 -0.00001 0.00015 0.00014 1.87122 A7 1.76095 -0.00005 0.00000 -0.00096 -0.00096 1.75999 A8 1.94339 0.00000 -0.00008 0.00030 0.00022 1.94361 A9 1.91739 0.00004 0.00007 0.00023 0.00030 1.91769 A10 1.96909 0.00005 -0.00006 0.00054 0.00048 1.96957 A11 2.00287 -0.00005 0.00006 -0.00056 -0.00050 2.00237 A12 1.86982 0.00000 0.00000 0.00040 0.00040 1.87023 A13 1.96018 0.00000 0.00015 -0.00033 -0.00018 1.96000 A14 2.03582 0.00006 -0.00022 0.00012 -0.00010 2.03572 A15 2.12255 -0.00004 -0.00011 -0.00045 -0.00056 2.12199 A16 1.88240 -0.00004 0.00005 -0.00034 -0.00030 1.88211 A17 2.17283 0.00003 0.00046 0.00124 0.00169 2.17452 A18 2.14828 0.00003 0.00011 0.00053 0.00063 2.14891 A19 1.79275 0.00004 0.00019 0.00030 0.00049 1.79324 A20 1.98109 0.00000 -0.00009 0.00033 0.00023 1.98132 A21 1.97268 -0.00006 0.00001 -0.00109 -0.00108 1.97160 A22 1.91895 0.00004 -0.00015 0.00060 0.00045 1.91941 A23 1.94148 -0.00005 0.00008 -0.00050 -0.00042 1.94105 A24 1.85818 0.00003 -0.00003 0.00037 0.00033 1.85851 A25 2.04767 -0.00010 0.00008 -0.00039 -0.00032 2.04735 A26 1.88449 0.00002 0.00000 -0.00012 -0.00013 1.88436 A27 1.88763 0.00004 -0.00002 0.00038 0.00036 1.88799 A28 1.89503 0.00002 0.00000 -0.00020 -0.00020 1.89483 A29 1.87552 0.00003 -0.00005 0.00031 0.00026 1.87578 A30 1.86591 -0.00001 -0.00002 0.00008 0.00006 1.86597 A31 1.93767 -0.00004 0.00006 -0.00061 -0.00058 1.93708 A32 1.91886 0.00003 0.00001 0.00003 0.00005 1.91891 A33 1.91254 -0.00001 -0.00005 0.00019 0.00014 1.91268 A34 1.92542 -0.00002 -0.00001 -0.00036 -0.00036 1.92507 A35 1.91252 0.00004 0.00001 0.00058 0.00060 1.91312 A36 1.85502 0.00000 -0.00001 0.00021 0.00019 1.85521 A37 1.97425 -0.00008 -0.00005 -0.00155 -0.00163 1.97262 A38 1.90848 0.00002 -0.00015 0.00064 0.00050 1.90898 A39 1.91920 0.00003 0.00016 0.00008 0.00025 1.91944 A40 1.91972 0.00005 -0.00008 0.00091 0.00084 1.92056 A41 1.88871 0.00002 0.00011 0.00008 0.00020 1.88891 A42 1.84927 -0.00003 0.00001 -0.00006 -0.00005 1.84922 A43 2.06556 0.00013 0.00001 0.00091 0.00093 2.06649 A44 2.08674 -0.00019 0.00007 -0.00040 -0.00033 2.08641 A45 2.13074 0.00006 -0.00009 -0.00043 -0.00056 2.13018 A46 2.16271 0.00000 0.00006 0.00048 0.00052 2.16323 A47 2.11416 0.00000 -0.00003 -0.00021 -0.00023 2.11393 A48 2.00612 0.00000 -0.00004 -0.00022 -0.00025 2.00587 A49 1.96492 0.00003 0.00018 0.00181 0.00197 1.96689 A50 1.89629 -0.00008 -0.00013 -0.00129 -0.00142 1.89487 A51 1.91911 0.00003 0.00005 0.00001 0.00007 1.91918 A52 1.91634 0.00006 -0.00014 -0.00008 -0.00021 1.91612 A53 1.91679 -0.00005 0.00006 -0.00049 -0.00043 1.91636 A54 1.84655 0.00001 -0.00004 -0.00008 -0.00012 1.84643 A55 1.92575 0.00006 0.00010 0.00139 0.00147 1.92722 A56 1.91557 -0.00004 -0.00004 -0.00056 -0.00060 1.91498 A57 1.92698 0.00000 -0.00001 -0.00009 -0.00010 1.92688 A58 1.91417 -0.00002 -0.00002 -0.00032 -0.00034 1.91384 A59 1.92408 -0.00001 -0.00002 -0.00032 -0.00033 1.92375 A60 1.85608 0.00001 -0.00001 -0.00017 -0.00018 1.85590 D1 -0.18187 -0.00005 0.00051 0.00184 0.00235 -0.17953 D2 1.91170 -0.00001 0.00041 0.00207 0.00247 1.91417 D3 -2.30294 0.00002 0.00040 0.00290 0.00331 -2.29963 D4 1.93876 -0.00003 0.00049 0.00208 0.00257 1.94133 D5 -2.25086 0.00000 0.00039 0.00231 0.00270 -2.24816 D6 -0.18231 0.00003 0.00039 0.00314 0.00353 -0.17878 D7 -2.32808 -0.00003 0.00048 0.00225 0.00272 -2.32536 D8 -0.23451 0.00001 0.00038 0.00247 0.00285 -0.23166 D9 1.83404 0.00004 0.00038 0.00331 0.00369 1.83772 D10 0.70372 0.00002 -0.00035 0.00093 0.00058 0.70430 D11 2.85040 0.00000 -0.00030 0.00028 -0.00002 2.85038 D12 -1.41955 0.00001 -0.00033 0.00050 0.00017 -1.41937 D13 -1.40814 0.00001 -0.00034 0.00061 0.00027 -1.40787 D14 0.73855 -0.00002 -0.00029 -0.00004 -0.00033 0.73822 D15 2.75178 0.00000 -0.00032 0.00018 -0.00014 2.75165 D16 2.85469 0.00000 -0.00032 0.00048 0.00016 2.85485 D17 -1.28181 -0.00002 -0.00027 -0.00017 -0.00044 -1.28225 D18 0.73142 0.00000 -0.00029 0.00005 -0.00025 0.73118 D19 -0.91018 -0.00005 -0.00038 -0.00322 -0.00361 -0.91378 D20 1.65751 -0.00003 -0.00070 -0.00440 -0.00510 1.65241 D21 -2.98526 -0.00004 -0.00027 -0.00326 -0.00353 -2.98879 D22 -0.41758 -0.00003 -0.00058 -0.00444 -0.00502 -0.42260 D23 1.14956 -0.00005 -0.00027 -0.00380 -0.00407 1.14549 D24 -2.56594 -0.00004 -0.00058 -0.00498 -0.00557 -2.57151 D25 1.64291 0.00010 -0.00027 0.00128 0.00101 1.64391 D26 -1.08891 0.00006 -0.00177 -0.00226 -0.00403 -1.09293 D27 -0.89239 0.00005 0.00009 0.00231 0.00240 -0.88999 D28 2.65898 0.00001 -0.00140 -0.00123 -0.00263 2.65636 D29 -0.89114 -0.00005 0.00051 0.00243 0.00294 -0.88820 D30 1.17981 0.00002 0.00040 0.00350 0.00390 1.18371 D31 -2.98487 0.00001 0.00029 0.00340 0.00369 -2.98118 D32 1.84774 -0.00001 0.00208 0.00612 0.00819 1.85593 D33 -2.36449 0.00006 0.00197 0.00719 0.00915 -2.35534 D34 -0.24599 0.00005 0.00186 0.00708 0.00894 -0.23705 D35 2.55668 -0.00006 0.00082 -0.00452 -0.00370 2.55298 D36 -0.60257 0.00004 -0.00102 0.00010 -0.00092 -0.60349 D37 -0.11521 -0.00010 -0.00090 -0.00843 -0.00933 -0.12454 D38 3.00872 0.00000 -0.00274 -0.00380 -0.00654 3.00218 D39 -0.13966 0.00001 -0.00016 -0.00271 -0.00288 -0.14254 D40 -2.28095 0.00004 -0.00021 -0.00209 -0.00231 -2.28326 D41 1.98986 0.00003 -0.00017 -0.00224 -0.00242 1.98745 D42 -2.25370 -0.00003 -0.00009 -0.00355 -0.00364 -2.25734 D43 1.88819 0.00000 -0.00014 -0.00293 -0.00307 1.88512 D44 -0.12417 -0.00001 -0.00010 -0.00308 -0.00318 -0.12736 D45 1.97555 -0.00005 0.00000 -0.00408 -0.00408 1.97147 D46 -0.16574 -0.00003 -0.00005 -0.00346 -0.00351 -0.16925 D47 -2.17811 -0.00004 -0.00001 -0.00361 -0.00362 -2.18173 D48 0.76702 0.00003 0.00064 0.01004 0.01068 0.77770 D49 2.91286 0.00005 0.00040 0.01061 0.01100 2.92386 D50 -1.34671 0.00005 0.00042 0.01094 0.01136 -1.33535 D51 2.90250 0.00000 0.00067 0.00920 0.00987 2.91237 D52 -1.23484 0.00002 0.00043 0.00977 0.01019 -1.22465 D53 0.78878 0.00002 0.00045 0.01010 0.01055 0.79933 D54 -1.34796 0.00001 0.00063 0.00959 0.01022 -1.33775 D55 0.79788 0.00003 0.00039 0.01015 0.01054 0.80841 D56 2.82149 0.00003 0.00041 0.01048 0.01090 2.83239 D57 -1.04622 0.00003 0.00032 0.00169 0.00202 -1.04420 D58 1.06513 0.00002 0.00033 0.00182 0.00216 1.06729 D59 3.10568 0.00001 0.00028 0.00123 0.00152 3.10720 D60 3.10529 0.00003 0.00028 0.00231 0.00259 3.10789 D61 -1.06654 0.00001 0.00029 0.00244 0.00273 -1.06381 D62 0.97401 0.00001 0.00024 0.00184 0.00209 0.97610 D63 1.06878 0.00002 0.00029 0.00192 0.00221 1.07099 D64 -3.10306 0.00000 0.00031 0.00205 0.00235 -3.10071 D65 -1.06251 0.00000 0.00026 0.00145 0.00171 -1.06080 D66 2.87000 -0.00003 -0.00302 -0.01020 -0.01321 2.85679 D67 -0.25346 -0.00013 -0.00113 -0.01495 -0.01607 -0.26954 D68 0.73040 -0.00003 -0.00273 -0.01061 -0.01333 0.71707 D69 -2.39306 -0.00013 -0.00084 -0.01535 -0.01619 -2.40926 D70 -1.28231 -0.00004 -0.00276 -0.01106 -0.01383 -1.29613 D71 1.87741 -0.00014 -0.00088 -0.01581 -0.01669 1.86073 D72 -3.11625 -0.00002 0.00259 0.00250 0.00510 -3.11115 D73 0.00331 0.00007 0.00147 0.00561 0.00708 0.01039 D74 0.00700 0.00009 0.00068 0.00732 0.00801 0.01501 D75 3.12656 0.00018 -0.00044 0.01042 0.00999 3.13655 D76 -0.28350 0.00003 0.00030 0.00535 0.00566 -0.27783 D77 1.84298 0.00007 0.00016 0.00553 0.00569 1.84866 D78 -2.42684 0.00006 0.00007 0.00471 0.00478 -2.42205 D79 2.87890 -0.00006 0.00136 0.00242 0.00379 2.88269 D80 -1.27782 -0.00002 0.00121 0.00261 0.00382 -1.27400 D81 0.73555 -0.00003 0.00113 0.00179 0.00292 0.73847 D82 0.78899 -0.00006 -0.00079 -0.00928 -0.01007 0.77892 D83 -1.32320 -0.00004 -0.00079 -0.00927 -0.01005 -1.33325 D84 2.92198 -0.00003 -0.00075 -0.00869 -0.00943 2.91255 D85 -1.32608 -0.00002 -0.00064 -0.00879 -0.00944 -1.33551 D86 2.84492 0.00000 -0.00064 -0.00878 -0.00942 2.83550 D87 0.80692 0.00001 -0.00060 -0.00820 -0.00880 0.79812 D88 2.93363 -0.00004 -0.00055 -0.00836 -0.00892 2.92471 D89 0.82144 -0.00002 -0.00055 -0.00835 -0.00890 0.81254 D90 -1.21656 -0.00001 -0.00051 -0.00777 -0.00828 -1.22484 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.050683 0.001800 NO RMS Displacement 0.010710 0.001200 NO Predicted change in Energy=-1.105160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386117 -0.454948 1.239291 2 6 0 1.902930 -1.658361 0.334591 3 6 0 1.689540 -0.963985 -0.964242 4 6 0 0.879485 0.141142 -0.838562 5 6 0 1.763551 1.340787 -0.653148 6 6 0 2.719900 0.890689 0.518364 7 1 0 1.585587 -0.259840 1.975508 8 1 0 2.667126 -2.448151 0.276418 9 1 0 2.356940 1.592900 -1.548187 10 1 0 2.741856 1.688117 1.279696 11 6 0 -2.579811 1.299337 0.456783 12 6 0 -1.045904 1.258212 0.404465 13 6 0 -0.514247 0.102349 -0.404694 14 6 0 -1.289277 -0.946928 -0.749206 15 6 0 -2.737958 -1.069813 -0.390545 16 6 0 -3.157979 -0.096261 0.721087 17 1 0 -2.911478 2.006046 1.238762 18 1 0 -0.665690 2.216533 -0.006054 19 1 0 -3.345182 -0.884152 -1.302354 20 1 0 -2.798733 -0.470298 1.698863 21 1 0 0.997277 -2.113447 0.768508 22 1 0 3.277658 -0.772883 1.803540 23 1 0 3.740625 0.814966 0.102783 24 1 0 1.202974 2.250418 -0.383161 25 1 0 -0.633314 1.181468 1.432174 26 1 0 -2.973666 1.689418 -0.501862 27 1 0 -4.259285 -0.049732 0.791862 28 1 0 -2.964828 -2.110333 -0.083780 29 1 0 -0.890452 -1.772142 -1.338446 30 1 0 2.513563 -0.987062 -1.669155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581187 0.000000 3 C 2.366409 1.488173 0.000000 4 C 2.634906 2.379482 1.375969 0.000000 5 C 2.682085 3.160687 2.326850 1.501699 0.000000 6 C 1.562654 2.683071 2.588354 2.406283 1.577857 7 H 1.104957 2.179260 3.024690 2.928883 3.082776 8 H 2.231355 1.100522 2.167409 3.338155 4.004572 9 H 3.458983 3.784399 2.706303 2.189531 1.103071 10 H 2.172766 3.577141 3.629913 3.216920 2.193993 11 C 5.324497 5.371952 5.036794 3.871184 4.483131 12 C 3.925636 4.148121 3.780764 2.549527 3.003066 13 C 3.380144 3.080485 2.511343 1.460218 2.604578 14 C 4.207693 3.445423 2.986618 2.428046 3.816101 15 C 5.412076 4.733926 4.465767 3.840967 5.113076 16 C 5.579802 5.310588 5.204972 4.334742 5.308022 17 H 5.841319 6.117510 5.902854 4.707924 5.087023 18 H 4.242784 4.661400 4.071968 2.718066 2.662119 19 H 6.284263 5.551726 5.046694 4.371972 5.609900 20 H 5.205201 5.037695 5.242181 4.510175 5.443017 21 H 2.213849 1.102540 2.191555 2.771231 3.813138 22 H 1.101956 2.198127 3.196757 3.683392 3.577071 23 H 2.176930 3.090017 2.917217 3.086468 2.180994 24 H 3.369152 4.035302 3.302543 2.181991 1.102075 25 H 3.439771 3.962556 3.967547 2.920117 3.181024 26 H 6.029692 5.973982 5.385149 4.166209 4.752437 27 H 6.672763 6.385114 6.269632 5.394597 6.347926 28 H 5.755295 4.906565 4.873651 4.518581 5.881495 29 H 4.372142 3.258064 2.729379 2.653906 4.147734 30 H 2.959466 2.199661 1.084642 2.152426 2.648333 6 7 8 9 10 6 C 0.000000 7 H 2.175696 0.000000 8 H 3.348011 2.974111 0.000000 9 H 2.212571 4.055127 4.444715 0.000000 10 H 1.102724 2.369736 4.256861 2.855547 0.000000 11 C 5.315799 4.699798 6.450314 5.336440 5.398933 12 C 3.785410 3.420147 5.247868 3.937540 3.911263 13 C 3.454450 3.194659 4.134018 3.431186 3.994251 14 C 4.588799 4.020074 4.354159 4.514864 5.225891 15 C 5.870086 4.994728 5.617793 5.864143 6.358007 16 C 5.963610 4.909354 6.297696 6.198162 6.189031 17 H 5.785795 5.089266 7.203250 5.974447 5.662415 18 H 3.673568 3.889378 5.739924 3.450128 3.680183 19 H 6.576496 5.953707 6.409872 6.221770 7.094758 20 H 5.805272 4.398078 5.984219 6.432814 5.960922 21 H 3.472008 2.288846 1.772731 4.577420 4.213877 22 H 2.174913 1.776483 2.347631 4.204608 2.572551 23 H 1.104681 3.050655 3.439547 2.290297 1.773430 24 H 2.227706 3.465705 4.965414 1.766707 2.334402 25 H 3.487642 2.701129 5.040120 4.241869 3.416389 26 H 5.839137 5.542901 7.038731 5.433183 5.986747 27 H 7.047569 5.967218 7.348012 7.207532 7.230082 28 H 6.456381 5.326469 5.653563 6.646777 6.989531 29 H 4.855209 4.404556 3.964989 4.681139 5.658774 30 H 2.890288 3.830607 2.437954 2.587541 3.988035 11 12 13 14 15 11 C 0.000000 12 C 1.535349 0.000000 13 C 2.538007 1.507786 0.000000 14 C 2.857550 2.500565 1.349200 0.000000 15 C 2.521081 2.985764 2.513773 1.497470 0.000000 16 C 1.533568 2.528974 2.880304 2.525360 1.536213 17 H 1.104958 2.176160 3.474439 3.911982 3.485062 18 H 2.172400 1.109715 2.156762 3.308869 3.904126 19 H 2.906542 3.576260 3.129404 2.129943 1.111119 20 H 2.173085 2.781299 3.157809 2.915249 2.174567 21 H 4.953769 3.959192 2.927604 2.982038 4.047785 22 H 6.357499 4.977545 4.474470 5.234854 6.410134 23 H 6.348845 4.816465 4.343879 5.397227 6.765191 24 H 3.989928 2.581140 2.750184 4.070421 5.153149 25 H 2.180397 1.110094 2.133720 3.117495 3.580517 26 H 1.107378 2.173392 2.928646 3.138258 2.771517 27 H 2.180115 3.490933 3.934487 3.464217 2.180158 28 H 3.473658 3.907397 3.317273 2.145641 1.108268 29 H 3.938370 3.499278 2.127707 1.089607 2.192044 30 H 5.974084 4.691584 3.457356 3.912736 5.405568 16 17 18 19 20 16 C 0.000000 17 H 2.179092 0.000000 18 H 3.476961 2.576323 0.000000 19 H 2.179480 3.872805 4.298176 0.000000 20 H 1.106801 2.521246 3.830885 3.078504 0.000000 21 H 4.619247 5.698222 4.702567 4.965540 4.239716 22 H 6.561018 6.807851 5.268893 7.315803 6.084821 23 H 6.985941 6.852707 4.625132 7.420921 6.852925 24 H 5.073873 4.429342 1.906637 5.599658 5.267902 25 H 2.917563 2.430509 1.772261 4.370202 2.736512 26 H 2.172148 1.770281 2.418766 2.720675 3.088393 27 H 1.104558 2.498504 4.322794 2.432608 1.769955 28 H 2.177523 4.323950 4.900393 1.770060 2.427987 29 H 3.491695 5.000125 4.211331 2.610656 3.815964 30 H 6.218776 6.844395 4.810049 5.871117 6.311187 21 22 23 24 25 21 H 0.000000 22 H 2.840518 0.000000 23 H 4.067524 2.372379 0.000000 24 H 4.517961 4.269230 2.955729 0.000000 25 H 3.735739 4.387836 4.586168 2.794647 0.000000 26 H 5.643050 7.103299 6.797938 4.215819 3.078272 27 H 5.647204 7.638845 8.075958 6.042156 3.882464 28 H 4.052738 6.657281 7.318147 6.039566 4.309296 29 H 2.849433 5.314484 5.497012 4.634220 4.057865 30 H 3.083840 3.562208 2.809404 3.721921 4.921747 26 27 28 29 30 26 H 0.000000 27 H 2.520155 0.000000 28 H 3.822693 2.586204 0.000000 29 H 4.125778 4.342113 2.447773 0.000000 30 H 6.215769 7.266819 5.812737 3.508994 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 -2.398949 0.167785 1.266190 2 6 0 -1.948261 1.530041 0.601891 3 6 0 -1.718232 1.094062 -0.802269 4 6 0 -0.879513 0.006067 -0.880410 5 6 0 -1.731810 -1.229574 -0.923762 6 6 0 -2.698315 -1.029151 0.307227 7 1 0 -1.592820 -0.139613 1.956547 8 1 0 -2.732846 2.296942 0.688133 9 1 0 -2.319382 -1.326731 -1.852247 10 1 0 -2.698664 -1.954121 0.907585 11 6 0 2.610179 -1.282379 0.191049 12 6 0 1.075667 -1.271880 0.141456 13 6 0 0.513198 -0.000231 -0.441600 14 6 0 1.260246 1.114357 -0.582856 15 6 0 2.705614 1.206019 -0.202167 16 6 0 3.152056 0.054542 0.711474 17 1 0 2.960990 -2.112928 0.829838 18 1 0 0.720123 -2.147044 -0.440906 19 1 0 3.316496 1.208238 -1.130285 20 1 0 2.784227 0.231553 1.740248 21 1 0 -1.054315 1.920080 1.116017 22 1 0 -3.297872 0.352558 1.876193 23 1 0 -3.721109 -0.904118 -0.090992 24 1 0 -1.147425 -2.158700 -0.824824 25 1 0 0.662314 -1.397543 1.164029 26 1 0 3.013044 -1.477801 -0.821767 27 1 0 4.254275 0.024149 0.776567 28 1 0 2.905612 2.177195 0.292883 29 1 0 0.839418 2.023878 -1.010546 30 1 0 -2.543329 1.226060 -1.493819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7942771 0.6158936 0.5490894 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6577939805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futureREACTANToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000629 0.000371 -0.000058 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669817029927E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0015 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 -0.000037366 0.000034175 0.000084842 2 6 0.000088206 -0.000180731 -0.000025100 3 6 -0.000002427 -0.000081899 0.000008415 4 6 -0.000344781 -0.000027831 -0.000178059 5 6 0.000284567 -0.000032904 -0.000136064 6 6 0.000006683 0.000100193 0.000024367 7 1 0.000005444 -0.000002530 0.000000342 8 1 -0.000031568 -0.000038760 0.000039491 9 1 -0.000029078 0.000043857 -0.000009632 10 1 0.000029613 0.000021875 0.000020269 11 6 -0.000076903 0.000016735 -0.000019621 12 6 -0.000009712 0.000064439 -0.000008286 13 6 0.000153277 0.000136202 -0.000040835 14 6 -0.000150916 -0.000109337 0.000076859 15 6 0.000042604 0.000084195 0.000048346 16 6 0.000101090 -0.000067358 -0.000035321 17 1 -0.000017259 0.000028064 -0.000002364 18 1 0.000082115 0.000085100 0.000120724 19 1 -0.000021710 -0.000020958 -0.000058125 20 1 -0.000009048 -0.000022894 0.000040252 21 1 -0.000036592 0.000025361 0.000012219 22 1 0.000015959 -0.000002247 0.000011601 23 1 0.000010003 -0.000009268 0.000017723 24 1 -0.000114618 0.000046202 0.000078885 25 1 -0.000026521 -0.000083338 -0.000017918 26 1 0.000000374 -0.000039956 -0.000006619 27 1 -0.000019798 0.000012145 -0.000034105 28 1 0.000030863 -0.000000478 0.000059680 29 1 -0.000008922 -0.000030966 -0.000034502 30 1 0.000086421 0.000052913 -0.000037465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344781 RMS 0.000077592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154512 RMS 0.000040411 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.54D-05 DEPred=-1.11D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.56D-02 DXNew= 5.0454D-01 1.9677D-01 Trust test= 1.39D+00 RLast= 6.56D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00186 0.00323 0.00525 0.00577 0.01111 Eigenvalues --- 0.01275 0.01474 0.01714 0.01766 0.01875 Eigenvalues --- 0.02499 0.02664 0.02968 0.03132 0.03645 Eigenvalues --- 0.04169 0.04230 0.04721 0.04868 0.04973 Eigenvalues --- 0.05232 0.05316 0.05359 0.05727 0.05914 Eigenvalues --- 0.06065 0.06777 0.07264 0.07435 0.07508 Eigenvalues --- 0.07919 0.07961 0.07974 0.08057 0.08983 Eigenvalues --- 0.09024 0.09493 0.09501 0.09546 0.10944 Eigenvalues --- 0.11786 0.12198 0.12529 0.13608 0.16003 Eigenvalues --- 0.16510 0.18683 0.19117 0.19514 0.22171 Eigenvalues --- 0.22641 0.23197 0.24654 0.24952 0.25142 Eigenvalues --- 0.26015 0.28049 0.28097 0.28281 0.31025 Eigenvalues --- 0.31714 0.32132 0.32491 0.32556 0.32663 Eigenvalues --- 0.32777 0.32873 0.32937 0.33123 0.33137 Eigenvalues --- 0.33160 0.33176 0.33206 0.33368 0.33387 Eigenvalues --- 0.33410 0.33466 0.33620 0.33737 0.34873 Eigenvalues --- 0.35464 0.38177 0.47108 0.53977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.15309691D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61009 -0.56577 -0.04433 Iteration 1 RMS(Cart)= 0.01085625 RMS(Int)= 0.00005808 Iteration 2 RMS(Cart)= 0.00008326 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98801 0.00014 -0.00013 0.00079 0.00066 2.98867 R2 2.95299 0.00010 -0.00014 0.00047 0.00033 2.95332 R3 2.08807 0.00000 -0.00001 -0.00003 -0.00004 2.08803 R4 2.08239 0.00002 -0.00001 0.00009 0.00008 2.08248 R5 2.81224 0.00012 -0.00057 0.00080 0.00023 2.81247 R6 2.07969 0.00000 0.00007 -0.00001 0.00006 2.07975 R7 2.08350 0.00002 -0.00006 0.00012 0.00007 2.08357 R8 2.60020 0.00015 -0.00037 0.00069 0.00032 2.60052 R9 2.04968 0.00009 0.00017 0.00032 0.00049 2.05017 R10 2.83780 0.00015 -0.00023 0.00097 0.00073 2.83853 R11 2.75941 -0.00004 -0.00078 0.00029 -0.00049 2.75892 R12 2.98172 0.00007 -0.00044 0.00054 0.00010 2.98182 R13 2.08450 0.00000 0.00013 -0.00004 0.00009 2.08459 R14 2.08262 0.00012 0.00011 0.00049 0.00060 2.08322 R15 2.08385 0.00003 0.00001 0.00013 0.00015 2.08399 R16 2.08754 0.00000 0.00004 0.00000 0.00004 2.08758 R17 2.90139 0.00008 -0.00018 0.00012 -0.00007 2.90132 R18 2.89802 0.00001 -0.00003 0.00002 -0.00001 2.89802 R19 2.08807 0.00002 0.00000 0.00009 0.00009 2.08816 R20 2.09264 -0.00001 0.00000 -0.00006 -0.00006 2.09258 R21 2.84930 0.00011 -0.00009 0.00027 0.00017 2.84947 R22 2.09706 0.00006 0.00021 0.00014 0.00035 2.09741 R23 2.09777 -0.00002 -0.00021 -0.00005 -0.00026 2.09751 R24 2.54962 0.00013 -0.00023 0.00051 0.00028 2.54990 R25 2.82981 -0.00011 -0.00001 -0.00010 -0.00010 2.82971 R26 2.05906 0.00004 0.00001 0.00017 0.00017 2.05923 R27 2.90302 -0.00010 0.00006 -0.00026 -0.00020 2.90282 R28 2.09971 0.00006 0.00009 0.00023 0.00032 2.10003 R29 2.09432 0.00001 -0.00005 0.00006 0.00001 2.09434 R30 2.09155 0.00004 -0.00001 0.00016 0.00014 2.09169 R31 2.08731 0.00002 -0.00001 0.00007 0.00006 2.08737 A1 2.04507 0.00004 0.00002 0.00003 0.00005 2.04512 A2 1.86944 -0.00001 0.00012 -0.00002 0.00009 1.86953 A3 1.89718 -0.00001 -0.00014 0.00008 -0.00005 1.89713 A4 1.88608 -0.00001 0.00002 -0.00003 -0.00001 1.88607 A5 1.88795 -0.00001 -0.00009 0.00001 -0.00009 1.88787 A6 1.87122 0.00000 0.00008 -0.00008 0.00000 1.87123 A7 1.75999 -0.00002 -0.00058 0.00000 -0.00059 1.75941 A8 1.94361 0.00001 0.00011 0.00025 0.00036 1.94397 A9 1.91769 -0.00001 0.00021 -0.00048 -0.00027 1.91742 A10 1.96957 0.00004 0.00028 0.00082 0.00110 1.97067 A11 2.00237 -0.00002 -0.00029 -0.00037 -0.00066 2.00171 A12 1.87023 -0.00001 0.00025 -0.00022 0.00003 1.87026 A13 1.96000 -0.00002 -0.00006 0.00019 0.00013 1.96013 A14 2.03572 0.00003 -0.00014 -0.00007 -0.00021 2.03551 A15 2.12199 -0.00002 -0.00038 -0.00041 -0.00079 2.12120 A16 1.88211 -0.00002 -0.00016 -0.00024 -0.00041 1.88170 A17 2.17452 0.00003 0.00119 -0.00003 0.00116 2.17568 A18 2.14891 -0.00002 0.00042 -0.00064 -0.00022 2.14869 A19 1.79324 0.00003 0.00037 0.00064 0.00100 1.79424 A20 1.98132 0.00001 0.00011 0.00057 0.00068 1.98200 A21 1.97160 -0.00005 -0.00066 -0.00131 -0.00197 1.96963 A22 1.91941 0.00004 0.00022 0.00074 0.00096 1.92037 A23 1.94105 -0.00004 -0.00023 -0.00066 -0.00088 1.94017 A24 1.85851 0.00001 0.00019 0.00005 0.00024 1.85875 A25 2.04735 -0.00003 -0.00017 -0.00009 -0.00026 2.04709 A26 1.88436 0.00001 -0.00008 0.00015 0.00008 1.88444 A27 1.88799 0.00000 0.00021 -0.00029 -0.00007 1.88791 A28 1.89483 0.00002 -0.00012 0.00035 0.00023 1.89506 A29 1.87578 0.00002 0.00014 0.00011 0.00025 1.87603 A30 1.86597 -0.00001 0.00003 -0.00028 -0.00024 1.86573 A31 1.93708 -0.00002 -0.00034 -0.00080 -0.00119 1.93590 A32 1.91891 0.00002 0.00003 0.00041 0.00046 1.91937 A33 1.91268 0.00000 0.00007 0.00010 0.00018 1.91286 A34 1.92507 -0.00001 -0.00022 0.00021 0.00001 1.92507 A35 1.91312 0.00001 0.00037 -0.00007 0.00031 1.91343 A36 1.85521 0.00000 0.00011 0.00019 0.00030 1.85551 A37 1.97262 -0.00004 -0.00101 -0.00105 -0.00212 1.97050 A38 1.90898 0.00003 0.00025 0.00111 0.00139 1.91037 A39 1.91944 0.00001 0.00021 -0.00030 -0.00008 1.91936 A40 1.92056 0.00005 0.00048 0.00160 0.00211 1.92267 A41 1.88891 -0.00003 0.00016 -0.00102 -0.00084 1.88807 A42 1.84922 -0.00003 -0.00003 -0.00033 -0.00037 1.84885 A43 2.06649 0.00006 0.00057 0.00042 0.00101 2.06750 A44 2.08641 -0.00003 -0.00018 0.00027 0.00012 2.08653 A45 2.13018 -0.00003 -0.00037 -0.00068 -0.00111 2.12907 A46 2.16323 0.00001 0.00034 0.00033 0.00062 2.16385 A47 2.11393 0.00002 -0.00016 0.00004 -0.00010 2.11383 A48 2.00587 -0.00003 -0.00017 -0.00040 -0.00055 2.00532 A49 1.96689 0.00003 0.00126 0.00078 0.00201 1.96889 A50 1.89487 -0.00002 -0.00091 -0.00019 -0.00109 1.89378 A51 1.91918 -0.00001 0.00006 -0.00033 -0.00026 1.91892 A52 1.91612 0.00002 -0.00018 -0.00002 -0.00019 1.91593 A53 1.91636 -0.00003 -0.00024 -0.00040 -0.00063 1.91574 A54 1.84643 0.00002 -0.00009 0.00012 0.00003 1.84646 A55 1.92722 0.00005 0.00093 0.00026 0.00116 1.92838 A56 1.91498 -0.00001 -0.00038 0.00030 -0.00007 1.91491 A57 1.92688 -0.00002 -0.00007 -0.00036 -0.00042 1.92646 A58 1.91384 -0.00001 -0.00021 0.00028 0.00007 1.91391 A59 1.92375 -0.00003 -0.00021 -0.00053 -0.00072 1.92303 A60 1.85590 0.00001 -0.00012 0.00005 -0.00007 1.85582 D1 -0.17953 -0.00002 0.00161 0.00058 0.00218 -0.17734 D2 1.91417 0.00002 0.00165 0.00164 0.00329 1.91746 D3 -2.29963 0.00001 0.00216 0.00122 0.00338 -2.29625 D4 1.94133 -0.00002 0.00174 0.00054 0.00228 1.94361 D5 -2.24816 0.00002 0.00178 0.00161 0.00339 -2.24477 D6 -0.17878 0.00001 0.00229 0.00119 0.00348 -0.17530 D7 -2.32536 -0.00003 0.00183 0.00048 0.00231 -2.32305 D8 -0.23166 0.00002 0.00187 0.00154 0.00342 -0.22824 D9 1.83772 0.00001 0.00238 0.00112 0.00350 1.84123 D10 0.70430 0.00001 0.00023 -0.00008 0.00015 0.70445 D11 2.85038 0.00001 -0.00012 0.00045 0.00033 2.85072 D12 -1.41937 0.00000 -0.00001 0.00006 0.00005 -1.41932 D13 -1.40787 0.00000 0.00005 -0.00005 0.00000 -1.40787 D14 0.73822 0.00000 -0.00030 0.00048 0.00018 0.73840 D15 2.75165 -0.00001 -0.00020 0.00009 -0.00010 2.75154 D16 2.85485 0.00001 -0.00001 0.00006 0.00004 2.85489 D17 -1.28225 0.00001 -0.00036 0.00059 0.00023 -1.28202 D18 0.73118 0.00000 -0.00025 0.00020 -0.00005 0.73112 D19 -0.91378 0.00002 -0.00233 -0.00081 -0.00314 -0.91693 D20 1.65241 0.00000 -0.00336 -0.00139 -0.00475 1.64766 D21 -2.98879 -0.00001 -0.00224 -0.00147 -0.00371 -2.99250 D22 -0.42260 -0.00003 -0.00327 -0.00205 -0.00532 -0.42792 D23 1.14549 -0.00002 -0.00258 -0.00155 -0.00413 1.14136 D24 -2.57151 -0.00003 -0.00360 -0.00214 -0.00574 -2.57725 D25 1.64391 -0.00001 0.00052 -0.00059 -0.00008 1.64384 D26 -1.09293 0.00005 -0.00308 0.00181 -0.00127 -1.09420 D27 -0.88999 0.00000 0.00150 -0.00012 0.00138 -0.88860 D28 2.65636 0.00005 -0.00209 0.00228 0.00019 2.65654 D29 -0.88820 -0.00003 0.00197 0.00112 0.00309 -0.88511 D30 1.18371 0.00004 0.00252 0.00268 0.00520 1.18892 D31 -2.98118 0.00003 0.00235 0.00217 0.00452 -2.97666 D32 1.85593 -0.00007 0.00573 -0.00107 0.00466 1.86059 D33 -2.35534 0.00001 0.00628 0.00050 0.00677 -2.34857 D34 -0.23705 -0.00001 0.00611 -0.00001 0.00609 -0.23096 D35 2.55298 -0.00007 -0.00197 -0.00480 -0.00677 2.54621 D36 -0.60349 -0.00003 -0.00092 -0.00365 -0.00457 -0.60806 D37 -0.12454 -0.00001 -0.00601 -0.00217 -0.00817 -0.13271 D38 3.00218 0.00003 -0.00495 -0.00102 -0.00597 2.99621 D39 -0.14254 0.00003 -0.00181 -0.00070 -0.00251 -0.14505 D40 -2.28326 0.00003 -0.00148 -0.00114 -0.00262 -2.28588 D41 1.98745 0.00003 -0.00153 -0.00105 -0.00258 1.98486 D42 -2.25734 -0.00002 -0.00225 -0.00209 -0.00434 -2.26168 D43 1.88512 -0.00001 -0.00193 -0.00252 -0.00445 1.88067 D44 -0.12736 -0.00002 -0.00198 -0.00243 -0.00441 -0.13176 D45 1.97147 -0.00004 -0.00249 -0.00220 -0.00469 1.96678 D46 -0.16925 -0.00003 -0.00216 -0.00264 -0.00480 -0.17405 D47 -2.18173 -0.00004 -0.00221 -0.00255 -0.00476 -2.18649 D48 0.77770 0.00000 0.00674 0.00638 0.01312 0.79082 D49 2.92386 0.00006 0.00685 0.00854 0.01538 2.93924 D50 -1.33535 0.00005 0.00708 0.00861 0.01569 -1.31966 D51 2.91237 -0.00002 0.00626 0.00639 0.01264 2.92501 D52 -1.22465 0.00004 0.00637 0.00854 0.01490 -1.20975 D53 0.79933 0.00003 0.00659 0.00861 0.01521 0.81454 D54 -1.33775 -0.00001 0.00646 0.00692 0.01338 -1.32437 D55 0.80841 0.00005 0.00656 0.00907 0.01564 0.82405 D56 2.83239 0.00004 0.00679 0.00914 0.01595 2.84834 D57 -1.04420 -0.00001 0.00134 -0.00089 0.00047 -1.04374 D58 1.06729 0.00001 0.00143 -0.00019 0.00125 1.06854 D59 3.10720 0.00001 0.00102 -0.00016 0.00088 3.10808 D60 3.10789 -0.00001 0.00168 -0.00101 0.00068 3.10857 D61 -1.06381 0.00001 0.00177 -0.00030 0.00147 -1.06234 D62 0.97610 0.00000 0.00136 -0.00027 0.00109 0.97719 D63 1.07099 -0.00001 0.00145 -0.00133 0.00013 1.07112 D64 -3.10071 0.00001 0.00154 -0.00062 0.00091 -3.09979 D65 -1.06080 0.00001 0.00113 -0.00059 0.00054 -1.06026 D66 2.85679 0.00001 -0.00912 -0.00641 -0.01552 2.84127 D67 -0.26954 -0.00004 -0.01020 -0.00759 -0.01779 -0.28732 D68 0.71707 -0.00004 -0.00909 -0.00829 -0.01737 0.69970 D69 -2.40926 -0.00009 -0.01017 -0.00947 -0.01964 -2.42890 D70 -1.29613 -0.00002 -0.00941 -0.00819 -0.01759 -1.31373 D71 1.86073 -0.00007 -0.01049 -0.00937 -0.01986 1.84086 D72 -3.11115 -0.00002 0.00402 0.00160 0.00563 -3.10552 D73 0.01039 -0.00002 0.00484 -0.00072 0.00412 0.01452 D74 0.01501 0.00002 0.00512 0.00280 0.00793 0.02294 D75 3.13655 0.00003 0.00594 0.00048 0.00642 -3.14021 D76 -0.27783 0.00001 0.00356 0.00315 0.00672 -0.27112 D77 1.84866 0.00003 0.00352 0.00350 0.00703 1.85569 D78 -2.42205 0.00003 0.00294 0.00336 0.00631 -2.41574 D79 2.88269 0.00000 0.00279 0.00533 0.00813 2.89082 D80 -1.27400 0.00002 0.00276 0.00569 0.00844 -1.26556 D81 0.73847 0.00003 0.00218 0.00555 0.00773 0.74620 D82 0.77892 0.00000 -0.00642 -0.00383 -0.01026 0.76867 D83 -1.33325 -0.00001 -0.00641 -0.00456 -0.01096 -1.34421 D84 2.91255 0.00000 -0.00602 -0.00447 -0.01049 2.90206 D85 -1.33551 0.00000 -0.00598 -0.00410 -0.01008 -1.34560 D86 2.83550 -0.00001 -0.00597 -0.00482 -0.01079 2.82471 D87 0.79812 -0.00001 -0.00558 -0.00474 -0.01032 0.78780 D88 2.92471 -0.00001 -0.00563 -0.00401 -0.00965 2.91507 D89 0.81254 -0.00003 -0.00562 -0.00473 -0.01035 0.80219 D90 -1.22484 -0.00002 -0.00523 -0.00465 -0.00988 -1.23473 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.059106 0.001800 NO RMS Displacement 0.010854 0.001200 NO Predicted change in Energy=-6.819519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396292 -0.452301 1.236902 2 6 0 1.908365 -1.657586 0.336639 3 6 0 1.689497 -0.964904 -0.962326 4 6 0 0.877316 0.138734 -0.835431 5 6 0 1.760042 1.340430 -0.653816 6 6 0 2.724456 0.892847 0.512109 7 1 0 1.600343 -0.256889 1.977959 8 1 0 2.671315 -2.448534 0.277205 9 1 0 2.346777 1.596364 -1.552208 10 1 0 2.750857 1.691319 1.272316 11 6 0 -2.579606 1.301154 0.453025 12 6 0 -1.045546 1.250032 0.417919 13 6 0 -0.515342 0.098919 -0.399089 14 6 0 -1.291681 -0.948815 -0.745919 15 6 0 -2.741436 -1.069836 -0.391210 16 6 0 -3.168043 -0.090946 0.713057 17 1 0 -2.915903 2.010806 1.230414 18 1 0 -0.652523 2.210865 0.025223 19 1 0 -3.344822 -0.889821 -1.306896 20 1 0 -2.822508 -0.464777 1.695927 21 1 0 1.003813 -2.110486 0.775209 22 1 0 3.291732 -0.768758 1.795871 23 1 0 3.742629 0.817356 0.090223 24 1 0 1.197141 2.247453 -0.378642 25 1 0 -0.645666 1.155965 1.449060 26 1 0 -2.960380 1.691956 -0.510563 27 1 0 -4.269864 -0.038164 0.770705 28 1 0 -2.968932 -2.108742 -0.079453 29 1 0 -0.893305 -1.773921 -1.335784 30 1 0 2.512305 -0.985670 -1.669125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581537 0.000000 3 C 2.366205 1.488295 0.000000 4 C 2.636508 2.379827 1.376138 0.000000 5 C 2.682073 3.160871 2.326955 1.502086 0.000000 6 C 1.562830 2.683562 2.587728 2.407587 1.577912 7 H 1.104937 2.179624 3.025641 2.931629 3.082721 8 H 2.231950 1.100556 2.168309 3.339214 4.006678 9 H 3.461014 3.787894 2.709256 2.190381 1.103118 10 H 2.173034 3.577772 3.629825 3.219204 2.194270 11 C 5.333726 5.376762 5.036217 3.868030 4.478748 12 C 3.926185 4.145654 3.780407 2.550151 3.004682 13 C 3.384956 3.082362 2.512025 1.459958 2.604536 14 C 4.216545 3.451750 2.989065 2.428029 3.816037 15 C 5.424790 4.742980 4.468820 3.841008 5.112890 16 C 5.600609 5.325971 5.212140 4.337684 5.310669 17 H 5.855455 6.126132 5.905308 4.707535 5.085684 18 H 4.225624 4.649736 4.067656 2.715670 2.653153 19 H 6.294659 5.557575 5.046656 4.371117 5.608937 20 H 5.238963 5.064742 5.260667 4.523350 5.457089 21 H 2.213986 1.102577 2.191244 2.769323 3.810881 22 H 1.102000 2.198427 3.195823 3.684657 3.577110 23 H 2.177045 3.090402 2.915418 3.086646 2.181250 24 H 3.366990 4.033212 3.301868 2.181201 1.102392 25 H 3.447468 3.959371 3.970623 2.927991 3.200553 26 H 6.028716 5.970080 5.374416 4.152825 4.735660 27 H 6.695259 6.401676 6.275048 5.394853 6.347405 28 H 5.767340 4.915760 4.877375 4.518437 5.881316 29 H 4.380279 3.264948 2.732187 2.653998 4.147833 30 H 2.956846 2.199842 1.084901 2.152329 2.647167 6 7 8 9 10 6 C 0.000000 7 H 2.175830 0.000000 8 H 3.350049 2.973693 0.000000 9 H 2.213365 4.056327 4.451211 0.000000 10 H 1.102801 2.370048 4.258516 2.854862 0.000000 11 C 5.320083 4.714329 6.454708 5.327040 5.407154 12 C 3.788056 3.421296 5.245403 3.938173 3.916301 13 C 3.457874 3.202043 4.135417 3.429832 3.999674 14 C 4.593877 4.032626 4.359045 4.512916 5.233134 15 C 5.877421 5.012473 5.625430 5.860584 6.368405 16 C 5.977438 4.936094 6.312392 6.196102 6.206660 17 H 5.794777 5.108595 7.211888 5.967457 5.675914 18 H 3.657625 3.870193 5.728996 3.444082 3.661717 19 H 6.582007 5.970388 6.413491 6.215754 7.104360 20 H 5.832098 4.436707 6.010836 6.443616 5.990876 21 H 3.471287 2.288728 1.772808 4.578336 4.213431 22 H 2.175035 1.776503 2.347959 4.206707 2.572671 23 H 1.104701 3.050727 3.442196 2.291908 1.773349 24 H 2.227349 3.462350 4.965442 1.767155 2.334306 25 H 3.507823 2.705632 5.036667 4.261018 3.442994 26 H 5.831106 5.548958 7.034218 5.409259 5.983051 27 H 7.060748 5.997052 7.364333 7.200524 7.247983 28 H 6.463292 5.342338 5.661718 6.644815 6.998838 29 H 4.859481 4.415944 3.970309 4.680148 5.664803 30 H 2.886454 3.829362 2.439971 2.589974 3.984376 11 12 13 14 15 11 C 0.000000 12 C 1.535313 0.000000 13 C 2.536268 1.507873 0.000000 14 C 2.856323 2.500006 1.349348 0.000000 15 C 2.522006 2.985384 2.514268 1.497416 0.000000 16 C 1.533564 2.527909 2.882662 2.526912 1.536107 17 H 1.105004 2.176501 3.474664 3.911949 3.485751 18 H 2.173531 1.109899 2.158513 3.314628 3.911518 19 H 2.912602 3.583382 3.131722 2.129217 1.111288 20 H 2.173090 2.780551 3.166995 2.922385 2.174582 21 H 4.958224 3.952292 2.927162 2.988746 4.058371 22 H 6.368704 4.978580 4.479344 5.244120 6.424413 23 H 6.351090 4.818840 4.345791 5.400257 6.770256 24 H 3.981328 2.580505 2.747584 4.067586 5.149461 25 H 2.180204 1.109957 2.133069 3.108917 3.568338 26 H 1.107347 2.173468 2.920343 3.132670 2.773026 27 H 2.179832 3.490005 3.934927 3.463959 2.179561 28 H 3.473111 3.902327 3.316027 2.145409 1.108275 29 H 3.936945 3.498992 2.127859 1.089699 2.191698 30 H 5.971654 4.691740 3.457741 3.914585 5.407582 16 17 18 19 20 16 C 0.000000 17 H 2.179128 0.000000 18 H 3.478403 2.572041 0.000000 19 H 2.179372 3.877571 4.317091 0.000000 20 H 1.106877 2.520702 3.828726 3.077405 0.000000 21 H 4.635384 5.705824 4.688284 4.973511 4.265772 22 H 6.584877 6.824987 5.250762 7.327051 6.122607 23 H 6.997880 6.860059 4.611232 7.422827 6.879184 24 H 5.070972 4.422917 1.893596 5.597640 5.274240 25 H 2.908415 2.435680 1.772053 4.366461 2.725140 26 H 2.172351 1.770493 2.425394 2.729013 3.088543 27 H 1.104590 2.498565 4.324238 2.428466 1.769993 28 H 2.176974 4.323105 4.902623 1.770220 2.424053 29 H 3.493506 5.000043 4.217681 2.606224 3.824519 30 H 6.224281 6.844826 4.806745 5.869101 6.328912 21 22 23 24 25 21 H 0.000000 22 H 2.841928 0.000000 23 H 4.067256 2.372404 0.000000 24 H 4.512247 4.267710 2.957114 0.000000 25 H 3.720827 4.396355 4.606324 2.815631 0.000000 26 H 5.641507 7.103778 6.786472 4.196542 3.079823 27 H 5.666234 7.665669 8.086719 6.035992 3.875684 28 H 4.063638 6.671455 7.323653 6.035073 4.288616 29 H 2.858081 5.322796 5.499100 4.632228 4.049804 30 H 3.084725 3.558196 2.803552 3.721301 4.927723 26 27 28 29 30 26 H 0.000000 27 H 2.519863 0.000000 28 H 3.825079 2.588915 0.000000 29 H 4.118991 4.341808 2.449224 0.000000 30 H 6.201793 7.269688 5.816555 3.511501 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 -2.409703 0.163536 1.262032 2 6 0 -1.953890 1.527879 0.604718 3 6 0 -1.717852 1.095825 -0.799788 4 6 0 -0.877122 0.009154 -0.877720 5 6 0 -1.728135 -1.227604 -0.927422 6 6 0 -2.703163 -1.030573 0.297448 7 1 0 -1.608478 -0.146307 1.956958 8 1 0 -2.737220 2.296134 0.690753 9 1 0 -2.308557 -1.326254 -1.860293 10 1 0 -2.708290 -1.957378 0.895089 11 6 0 2.609697 -1.284190 0.185768 12 6 0 1.074805 -1.266860 0.154288 13 6 0 0.514295 0.002565 -0.435687 14 6 0 1.262866 1.116240 -0.577491 15 6 0 2.709194 1.206113 -0.200251 16 6 0 3.161834 0.049516 0.703643 17 1 0 2.964843 -2.117653 0.818418 18 1 0 0.706702 -2.147231 -0.412565 19 1 0 3.316502 1.215841 -1.130866 20 1 0 2.807282 0.224209 1.737545 21 1 0 -1.061172 1.914005 1.123985 22 1 0 -3.312738 0.346914 1.866436 23 1 0 -3.723217 -0.903819 -0.107260 24 1 0 -1.141631 -2.155284 -0.824037 25 1 0 0.673244 -1.377325 1.183147 26 1 0 2.999929 -1.478245 -0.832209 27 1 0 4.264691 0.015236 0.755117 28 1 0 2.909744 2.174018 0.300959 29 1 0 0.842770 2.026470 -1.004625 30 1 0 -2.541357 1.227066 -1.493781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7984000 0.6144744 0.5477871 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5583865700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futureREACTANToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000922 0.000308 0.000030 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669739321241E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0015 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 -0.000048224 0.000012325 -0.000013546 2 6 0.000065295 -0.000008624 -0.000074380 3 6 -0.000039890 0.000090212 0.000127093 4 6 0.000115108 -0.000086235 -0.000124840 5 6 0.000172331 -0.000057911 -0.000062001 6 6 -0.000080887 -0.000005080 -0.000044278 7 1 0.000009930 -0.000013597 -0.000024627 8 1 -0.000055027 0.000048950 0.000010026 9 1 -0.000044954 -0.000033437 0.000090948 10 1 0.000003893 -0.000014308 -0.000020370 11 6 -0.000024045 0.000063206 0.000007838 12 6 -0.000050173 0.000104251 -0.000174163 13 6 0.000034645 -0.000055515 0.000078163 14 6 0.000000692 0.000030317 0.000082543 15 6 0.000031699 0.000045169 -0.000029657 16 6 0.000061377 -0.000050954 0.000035511 17 1 0.000005744 0.000011653 -0.000031533 18 1 0.000003432 -0.000051769 0.000087623 19 1 -0.000014819 -0.000024954 -0.000006582 20 1 -0.000010557 -0.000003527 0.000001330 21 1 -0.000021044 0.000007068 0.000012883 22 1 -0.000011806 -0.000000064 -0.000015059 23 1 -0.000013944 -0.000008655 0.000006033 24 1 -0.000085007 0.000047656 0.000034382 25 1 0.000029932 -0.000035835 0.000063816 26 1 0.000004283 -0.000026173 -0.000005277 27 1 -0.000040375 0.000010944 0.000006897 28 1 0.000023837 -0.000038348 0.000040113 29 1 -0.000017995 0.000041562 -0.000078426 30 1 -0.000003452 0.000001674 0.000019541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174163 RMS 0.000053973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141558 RMS 0.000030009 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 1 2 3 4 DE= -7.77D-06 DEPred=-6.82D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 5.0454D-01 2.3379D-01 Trust test= 1.14D+00 RLast= 7.79D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00144 0.00324 0.00527 0.00577 0.01180 Eigenvalues --- 0.01274 0.01493 0.01705 0.01803 0.01881 Eigenvalues --- 0.02477 0.02662 0.03010 0.03132 0.03651 Eigenvalues --- 0.04159 0.04203 0.04722 0.04866 0.04974 Eigenvalues --- 0.05177 0.05243 0.05368 0.05723 0.05917 Eigenvalues --- 0.06070 0.06785 0.07261 0.07433 0.07505 Eigenvalues --- 0.07922 0.07972 0.07978 0.08045 0.08986 Eigenvalues --- 0.09020 0.09479 0.09515 0.09541 0.10943 Eigenvalues --- 0.11839 0.12198 0.12532 0.13598 0.16004 Eigenvalues --- 0.16550 0.18658 0.19113 0.19639 0.22143 Eigenvalues --- 0.22680 0.23198 0.24693 0.24979 0.25167 Eigenvalues --- 0.26009 0.28030 0.28078 0.28321 0.30998 Eigenvalues --- 0.31737 0.32113 0.32482 0.32588 0.32731 Eigenvalues --- 0.32821 0.32877 0.32934 0.33132 0.33138 Eigenvalues --- 0.33174 0.33187 0.33312 0.33385 0.33406 Eigenvalues --- 0.33453 0.33532 0.33670 0.33920 0.34870 Eigenvalues --- 0.35495 0.38431 0.47624 0.54337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.83330919D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21173 -0.17412 -0.13048 0.09287 Iteration 1 RMS(Cart)= 0.00284793 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98867 -0.00008 0.00012 -0.00034 -0.00022 2.98845 R2 2.95332 -0.00003 0.00007 -0.00020 -0.00013 2.95320 R3 2.08803 -0.00003 0.00000 -0.00010 -0.00010 2.08793 R4 2.08248 -0.00002 0.00002 -0.00006 -0.00005 2.08243 R5 2.81247 -0.00010 0.00002 -0.00037 -0.00035 2.81212 R6 2.07975 -0.00007 0.00002 -0.00025 -0.00024 2.07951 R7 2.08357 0.00002 0.00001 0.00006 0.00007 2.08364 R8 2.60052 -0.00014 0.00002 -0.00033 -0.00031 2.60022 R9 2.05017 -0.00002 0.00012 -0.00008 0.00004 2.05020 R10 2.83853 -0.00006 0.00013 -0.00024 -0.00011 2.83842 R11 2.75892 -0.00001 -0.00022 0.00009 -0.00013 2.75879 R12 2.98182 -0.00011 0.00000 -0.00053 -0.00052 2.98130 R13 2.08459 -0.00011 0.00003 -0.00037 -0.00034 2.08425 R14 2.08322 0.00009 0.00013 0.00028 0.00041 2.08363 R15 2.08399 -0.00002 0.00003 -0.00009 -0.00006 2.08393 R16 2.08758 -0.00001 0.00001 -0.00005 -0.00004 2.08754 R17 2.90132 0.00001 -0.00001 -0.00011 -0.00012 2.90120 R18 2.89802 0.00005 0.00000 0.00012 0.00012 2.89813 R19 2.08816 -0.00002 0.00002 -0.00007 -0.00005 2.08811 R20 2.09258 -0.00001 0.00000 -0.00003 -0.00004 2.09255 R21 2.84947 0.00002 0.00004 -0.00006 -0.00002 2.84945 R22 2.09741 -0.00007 0.00011 -0.00031 -0.00021 2.09720 R23 2.09751 0.00007 -0.00006 0.00025 0.00019 2.09771 R24 2.54990 -0.00007 0.00003 -0.00011 -0.00008 2.54982 R25 2.82971 -0.00004 -0.00007 0.00006 -0.00001 2.82970 R26 2.05923 0.00000 0.00004 0.00000 0.00004 2.05927 R27 2.90282 0.00001 -0.00005 0.00014 0.00010 2.90292 R28 2.10003 0.00001 0.00008 0.00001 0.00009 2.10012 R29 2.09434 0.00004 0.00000 0.00014 0.00015 2.09448 R30 2.09169 0.00000 0.00004 -0.00004 0.00001 2.09170 R31 2.08737 0.00004 0.00002 0.00013 0.00015 2.08752 A1 2.04512 0.00002 -0.00002 -0.00006 -0.00009 2.04503 A2 1.86953 -0.00001 0.00004 -0.00005 -0.00001 1.86952 A3 1.89713 -0.00001 -0.00002 -0.00009 -0.00011 1.89702 A4 1.88607 0.00000 0.00002 0.00012 0.00014 1.88621 A5 1.88787 0.00000 -0.00002 -0.00001 -0.00003 1.88783 A6 1.87123 0.00001 0.00001 0.00011 0.00012 1.87135 A7 1.75941 -0.00002 -0.00016 -0.00024 -0.00041 1.75900 A8 1.94397 0.00002 0.00014 0.00010 0.00024 1.94421 A9 1.91742 -0.00002 -0.00010 -0.00011 -0.00021 1.91721 A10 1.97067 0.00001 0.00029 0.00013 0.00042 1.97109 A11 2.00171 0.00001 -0.00020 0.00001 -0.00019 2.00151 A12 1.87026 0.00000 0.00002 0.00010 0.00012 1.87038 A13 1.96013 0.00000 -0.00009 0.00001 -0.00008 1.96005 A14 2.03551 0.00002 0.00012 0.00008 0.00019 2.03570 A15 2.12120 -0.00001 -0.00010 0.00013 0.00003 2.12123 A16 1.88170 0.00006 -0.00013 0.00005 -0.00008 1.88161 A17 2.17568 -0.00004 -0.00003 -0.00016 -0.00019 2.17550 A18 2.14869 -0.00003 -0.00010 -0.00037 -0.00047 2.14822 A19 1.79424 -0.00005 0.00009 -0.00025 -0.00016 1.79408 A20 1.98200 0.00001 0.00022 0.00013 0.00035 1.98235 A21 1.96963 0.00000 -0.00046 -0.00034 -0.00080 1.96883 A22 1.92037 0.00003 0.00033 0.00001 0.00034 1.92071 A23 1.94017 0.00000 -0.00026 0.00013 -0.00013 1.94004 A24 1.85875 0.00001 0.00009 0.00031 0.00039 1.85914 A25 2.04709 0.00000 -0.00012 0.00003 -0.00009 2.04700 A26 1.88444 -0.00001 0.00001 0.00006 0.00007 1.88451 A27 1.88791 0.00001 0.00001 -0.00008 -0.00007 1.88785 A28 1.89506 0.00000 0.00004 -0.00001 0.00003 1.89509 A29 1.87603 0.00000 0.00010 -0.00002 0.00008 1.87611 A30 1.86573 0.00000 -0.00004 0.00002 -0.00002 1.86571 A31 1.93590 -0.00004 -0.00031 -0.00052 -0.00084 1.93506 A32 1.91937 0.00001 0.00009 0.00016 0.00026 1.91963 A33 1.91286 0.00001 0.00008 -0.00001 0.00008 1.91294 A34 1.92507 0.00001 -0.00001 0.00035 0.00034 1.92541 A35 1.91343 0.00001 0.00008 -0.00003 0.00005 1.91348 A36 1.85551 -0.00001 0.00008 0.00008 0.00016 1.85567 A37 1.97050 0.00001 -0.00047 -0.00040 -0.00088 1.96962 A38 1.91037 0.00002 0.00042 0.00030 0.00073 1.91109 A39 1.91936 -0.00001 -0.00013 0.00009 -0.00003 1.91933 A40 1.92267 0.00000 0.00054 0.00036 0.00090 1.92357 A41 1.88807 -0.00001 -0.00025 -0.00019 -0.00044 1.88763 A42 1.84885 -0.00001 -0.00009 -0.00016 -0.00025 1.84860 A43 2.06750 0.00002 0.00024 0.00018 0.00043 2.06793 A44 2.08653 -0.00002 -0.00004 0.00010 0.00007 2.08660 A45 2.12907 0.00000 -0.00019 -0.00029 -0.00049 2.12859 A46 2.16385 0.00002 0.00011 0.00023 0.00033 2.16418 A47 2.11383 -0.00002 0.00000 -0.00017 -0.00017 2.11367 A48 2.00532 -0.00001 -0.00009 -0.00009 -0.00018 2.00514 A49 1.96889 0.00000 0.00037 0.00028 0.00064 1.96954 A50 1.89378 0.00001 -0.00019 0.00004 -0.00015 1.89364 A51 1.91892 -0.00002 -0.00009 -0.00025 -0.00034 1.91858 A52 1.91593 0.00000 0.00005 -0.00012 -0.00006 1.91587 A53 1.91574 0.00001 -0.00019 0.00002 -0.00017 1.91557 A54 1.84646 0.00000 0.00003 0.00000 0.00003 1.84649 A55 1.92838 -0.00001 0.00023 -0.00013 0.00010 1.92848 A56 1.91491 0.00001 -0.00001 0.00004 0.00004 1.91495 A57 1.92646 0.00000 -0.00008 -0.00002 -0.00010 1.92636 A58 1.91391 0.00001 0.00002 0.00010 0.00012 1.91403 A59 1.92303 0.00000 -0.00015 0.00006 -0.00009 1.92294 A60 1.85582 0.00000 -0.00001 -0.00005 -0.00006 1.85576 D1 -0.17734 0.00000 0.00018 -0.00027 -0.00009 -0.17743 D2 1.91746 0.00001 0.00049 -0.00021 0.00028 1.91775 D3 -2.29625 0.00001 0.00054 -0.00010 0.00045 -2.29581 D4 1.94361 0.00000 0.00022 -0.00019 0.00003 1.94364 D5 -2.24477 0.00001 0.00053 -0.00013 0.00040 -2.24437 D6 -0.17530 0.00001 0.00058 -0.00002 0.00056 -0.17474 D7 -2.32305 -0.00001 0.00024 -0.00013 0.00011 -2.32294 D8 -0.22824 0.00000 0.00055 -0.00007 0.00048 -0.22776 D9 1.84123 0.00000 0.00060 0.00004 0.00065 1.84187 D10 0.70445 0.00000 0.00031 0.00066 0.00097 0.70542 D11 2.85072 0.00000 0.00029 0.00071 0.00100 2.85172 D12 -1.41932 -0.00001 0.00026 0.00073 0.00099 -1.41834 D13 -1.40787 0.00001 0.00026 0.00068 0.00094 -1.40694 D14 0.73840 0.00000 0.00024 0.00073 0.00097 0.73937 D15 2.75154 0.00000 0.00021 0.00074 0.00095 2.75249 D16 2.85489 0.00000 0.00025 0.00049 0.00074 2.85563 D17 -1.28202 0.00000 0.00023 0.00054 0.00077 -1.28126 D18 0.73112 0.00000 0.00020 0.00055 0.00075 0.73187 D19 -0.91693 0.00002 -0.00052 -0.00002 -0.00054 -0.91747 D20 1.64766 0.00003 -0.00068 0.00036 -0.00032 1.64733 D21 -2.99250 0.00000 -0.00072 -0.00005 -0.00077 -2.99327 D22 -0.42792 0.00001 -0.00089 0.00033 -0.00056 -0.42848 D23 1.14136 -0.00001 -0.00083 -0.00030 -0.00113 1.14023 D24 -2.57725 0.00000 -0.00099 0.00008 -0.00091 -2.57816 D25 1.64384 0.00003 0.00022 0.00030 0.00053 1.64437 D26 -1.09420 0.00008 0.00088 0.00157 0.00245 -1.09175 D27 -0.88860 0.00001 0.00031 -0.00007 0.00024 -0.88836 D28 2.65654 0.00005 0.00097 0.00119 0.00216 2.65871 D29 -0.88511 -0.00002 0.00039 0.00019 0.00058 -0.88453 D30 1.18892 0.00000 0.00095 0.00011 0.00106 1.18998 D31 -2.97666 0.00001 0.00088 0.00035 0.00124 -2.97542 D32 1.86059 -0.00006 -0.00023 -0.00100 -0.00123 1.85936 D33 -2.34857 -0.00005 0.00033 -0.00108 -0.00075 -2.34932 D34 -0.23096 -0.00003 0.00026 -0.00084 -0.00058 -0.23153 D35 2.54621 -0.00002 -0.00217 -0.00097 -0.00314 2.54306 D36 -0.60806 -0.00001 -0.00025 -0.00215 -0.00240 -0.61045 D37 -0.13271 0.00001 -0.00142 0.00039 -0.00103 -0.13375 D38 2.99621 0.00002 0.00050 -0.00079 -0.00029 2.99592 D39 -0.14505 -0.00001 -0.00052 -0.00049 -0.00101 -0.14606 D40 -2.28588 0.00000 -0.00048 -0.00058 -0.00106 -2.28694 D41 1.98486 0.00000 -0.00051 -0.00058 -0.00109 1.98377 D42 -2.26168 -0.00001 -0.00099 -0.00050 -0.00149 -2.26317 D43 1.88067 0.00000 -0.00095 -0.00059 -0.00155 1.87913 D44 -0.13176 0.00000 -0.00098 -0.00060 -0.00158 -0.13334 D45 1.96678 -0.00004 -0.00114 -0.00097 -0.00211 1.96466 D46 -0.17405 -0.00003 -0.00111 -0.00106 -0.00217 -0.17622 D47 -2.18649 -0.00003 -0.00114 -0.00106 -0.00220 -2.18869 D48 0.79082 0.00001 0.00271 0.00289 0.00560 0.79641 D49 2.93924 0.00003 0.00338 0.00330 0.00668 2.94592 D50 -1.31966 0.00002 0.00344 0.00334 0.00678 -1.31288 D51 2.92501 0.00000 0.00255 0.00309 0.00564 2.93066 D52 -1.20975 0.00003 0.00322 0.00350 0.00672 -1.20303 D53 0.81454 0.00002 0.00329 0.00353 0.00682 0.82136 D54 -1.32437 0.00000 0.00275 0.00327 0.00602 -1.31835 D55 0.82405 0.00003 0.00342 0.00368 0.00711 0.83116 D56 2.84834 0.00002 0.00349 0.00372 0.00721 2.85554 D57 -1.04374 -0.00001 -0.00006 -0.00085 -0.00091 -1.04465 D58 1.06854 0.00000 0.00010 -0.00077 -0.00067 1.06787 D59 3.10808 -0.00001 0.00003 -0.00083 -0.00079 3.10729 D60 3.10857 0.00000 0.00004 -0.00094 -0.00090 3.10767 D61 -1.06234 0.00000 0.00020 -0.00086 -0.00066 -1.06300 D62 0.97719 0.00000 0.00013 -0.00091 -0.00078 0.97642 D63 1.07112 -0.00001 -0.00011 -0.00122 -0.00133 1.06979 D64 -3.09979 0.00000 0.00006 -0.00114 -0.00109 -3.10088 D65 -1.06026 -0.00001 -0.00001 -0.00119 -0.00120 -1.06146 D66 2.84127 0.00003 -0.00156 -0.00329 -0.00485 2.83642 D67 -0.28732 0.00001 -0.00354 -0.00208 -0.00562 -0.29295 D68 0.69970 -0.00001 -0.00217 -0.00367 -0.00583 0.69386 D69 -2.42890 -0.00003 -0.00415 -0.00246 -0.00661 -2.43550 D70 -1.31373 0.00001 -0.00221 -0.00357 -0.00578 -1.31950 D71 1.84086 -0.00001 -0.00419 -0.00236 -0.00655 1.83431 D72 -3.10552 -0.00005 -0.00052 0.00028 -0.00024 -3.10576 D73 0.01452 -0.00005 0.00006 -0.00101 -0.00095 0.01356 D74 0.02294 -0.00004 0.00148 -0.00094 0.00054 0.02348 D75 -3.14021 -0.00004 0.00206 -0.00223 -0.00017 -3.14038 D76 -0.27112 0.00002 0.00141 0.00292 0.00433 -0.26678 D77 1.85569 0.00002 0.00159 0.00299 0.00457 1.86026 D78 -2.41574 0.00002 0.00147 0.00288 0.00435 -2.41140 D79 2.89082 0.00002 0.00086 0.00414 0.00501 2.89583 D80 -1.26556 0.00002 0.00104 0.00421 0.00525 -1.26031 D81 0.74620 0.00003 0.00092 0.00410 0.00502 0.75121 D82 0.76867 0.00001 -0.00197 -0.00192 -0.00390 0.76477 D83 -1.34421 0.00001 -0.00212 -0.00196 -0.00408 -1.34829 D84 2.90206 0.00001 -0.00203 -0.00200 -0.00403 2.89803 D85 -1.34560 0.00000 -0.00202 -0.00208 -0.00410 -1.34970 D86 2.82471 -0.00001 -0.00216 -0.00212 -0.00429 2.82043 D87 0.78780 -0.00001 -0.00207 -0.00216 -0.00423 0.78357 D88 2.91507 -0.00001 -0.00197 -0.00203 -0.00400 2.91106 D89 0.80219 -0.00001 -0.00212 -0.00207 -0.00419 0.79800 D90 -1.23473 -0.00001 -0.00203 -0.00211 -0.00413 -1.23886 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.017526 0.001800 NO RMS Displacement 0.002849 0.001200 NO Predicted change in Energy=-1.491576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395202 -0.451661 1.236052 2 6 0 1.907830 -1.657061 0.335843 3 6 0 1.689985 -0.964248 -0.963014 4 6 0 0.877400 0.138938 -0.836546 5 6 0 1.759625 1.340873 -0.654554 6 6 0 2.723924 0.893153 0.511037 7 1 0 1.598846 -0.256086 1.976549 8 1 0 2.670396 -2.448266 0.277230 9 1 0 2.345961 1.597864 -1.552683 10 1 0 2.750927 1.691747 1.271048 11 6 0 -2.578300 1.301597 0.451495 12 6 0 -1.044289 1.247926 0.421168 13 6 0 -0.514687 0.098557 -0.398665 14 6 0 -1.291436 -0.948724 -0.745778 15 6 0 -2.740713 -1.070704 -0.389467 16 6 0 -3.168622 -0.089609 0.712407 17 1 0 -2.916072 2.013215 1.226408 18 1 0 -0.647578 2.209559 0.034498 19 1 0 -3.345017 -0.894299 -1.305307 20 1 0 -2.825703 -0.462218 1.696660 21 1 0 1.002655 -2.109343 0.773856 22 1 0 3.290328 -0.768076 1.795498 23 1 0 3.741963 0.816999 0.089003 24 1 0 1.195580 2.247157 -0.378415 25 1 0 -0.647962 1.148094 1.453249 26 1 0 -2.955588 1.690773 -0.514098 27 1 0 -4.270590 -0.035599 0.767546 28 1 0 -2.966188 -2.109198 -0.074613 29 1 0 -0.893846 -1.772666 -1.337837 30 1 0 2.513295 -0.984650 -1.669270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581422 0.000000 3 C 2.365580 1.488111 0.000000 4 C 2.635943 2.379474 1.375976 0.000000 5 C 2.681703 3.160769 2.326711 1.502028 0.000000 6 C 1.562764 2.683337 2.586851 2.407171 1.577634 7 H 1.104884 2.179476 3.025034 2.930876 3.082017 8 H 2.231927 1.100431 2.168344 3.339005 4.006907 9 H 3.461217 3.788539 2.709693 2.190431 1.102937 10 H 2.173009 3.577700 3.629180 3.219204 2.194023 11 C 5.331525 5.375164 5.035191 3.866871 4.476883 12 C 3.922083 4.142612 3.779674 2.550410 3.004622 13 C 3.382675 3.080631 2.511698 1.459890 2.604098 14 C 4.214976 3.450644 2.989365 2.427982 3.815698 15 C 5.422467 4.741185 4.468934 3.841075 5.112633 16 C 5.600127 5.326262 5.213262 4.338409 5.310601 17 H 5.855368 6.126504 5.905474 4.707348 5.084506 18 H 4.217148 4.644531 4.065992 2.715096 2.650290 19 H 6.293214 5.555860 5.047109 4.372199 5.610423 20 H 5.241194 5.068116 5.264726 4.526754 5.459357 21 H 2.213757 1.102614 2.190978 2.768367 3.810165 22 H 1.101975 2.198223 3.195148 3.684095 3.576797 23 H 2.176922 3.089652 2.913794 3.085795 2.181052 24 H 3.365890 4.032416 3.301412 2.180759 1.102610 25 H 3.444886 3.955953 3.970682 2.930578 3.205694 26 H 6.023620 5.965167 5.369545 4.147766 4.730263 27 H 6.695177 6.402216 6.275802 5.394940 6.346695 28 H 5.762792 4.912123 4.876486 4.517503 5.879850 29 H 4.380387 3.265571 2.733169 2.653834 4.147518 30 H 2.956167 2.199819 1.084921 2.152215 2.646833 6 7 8 9 10 6 C 0.000000 7 H 2.175839 0.000000 8 H 3.350017 2.973476 0.000000 9 H 2.213236 4.055957 4.452528 0.000000 10 H 1.102768 2.370459 4.258388 2.854167 0.000000 11 C 5.318266 4.711763 6.452956 5.324739 5.405972 12 C 3.785944 3.415761 5.242274 3.938571 3.914453 13 C 3.456522 3.199130 4.133751 3.429721 3.998804 14 C 4.592953 4.030452 4.357899 4.512966 5.232626 15 C 5.876215 5.009332 5.623368 5.860766 6.367617 16 C 5.977330 4.935031 6.312431 6.195872 6.206962 17 H 5.794467 5.108515 7.212099 5.965304 5.676285 18 H 3.650623 3.859714 5.723915 3.443050 3.653358 19 H 6.582260 5.968222 6.411274 6.217661 7.105334 20 H 5.834475 4.438183 6.013840 6.445795 5.993289 21 H 3.470854 2.288335 1.772814 4.578280 4.213306 22 H 2.174934 1.776520 2.347869 4.207115 2.572301 23 H 1.104679 3.050785 3.441750 2.292096 1.773293 24 H 2.227170 3.460448 4.965073 1.767445 2.334162 25 H 3.510324 2.700688 5.032726 4.266321 3.446912 26 H 5.826144 5.544046 7.029192 5.403120 5.979218 27 H 7.060567 5.996715 7.364690 7.199334 7.248375 28 H 6.460223 5.336743 5.657724 6.644240 6.995955 29 H 4.859340 4.415731 3.970982 4.680062 5.665051 30 H 2.885178 3.828710 2.440433 2.590555 3.983095 11 12 13 14 15 11 C 0.000000 12 C 1.535248 0.000000 13 C 2.535463 1.507864 0.000000 14 C 2.855421 2.499624 1.349305 0.000000 15 C 2.522183 2.985134 2.514447 1.497411 0.000000 16 C 1.533626 2.527174 2.883272 2.527492 1.536158 17 H 1.104979 2.176614 3.474683 3.911783 3.486023 18 H 2.173929 1.109789 2.159078 3.316344 3.914215 19 H 2.914818 3.586529 3.133454 2.129139 1.111335 20 H 2.173174 2.779371 3.169487 2.925093 2.174720 21 H 4.955973 3.947864 2.924373 2.986499 4.055231 22 H 6.366371 4.974128 4.477001 5.242449 6.421768 23 H 6.349170 4.817079 4.344313 5.399050 6.768858 24 H 3.978065 2.579692 2.746253 4.066185 5.148080 25 H 2.180201 1.110059 2.132809 3.105870 3.563463 26 H 1.107327 2.173453 2.916585 3.128901 2.772627 27 H 2.179869 3.489474 3.935080 3.464002 2.179597 28 H 3.472862 3.899971 3.314974 2.145217 1.108351 29 H 3.935757 3.498672 2.127741 1.089720 2.191592 30 H 5.970671 4.691560 3.457811 3.915368 5.408318 16 17 18 19 20 16 C 0.000000 17 H 2.179414 0.000000 18 H 3.478706 2.570071 0.000000 19 H 2.179406 3.879073 4.324949 0.000000 20 H 1.106881 2.521323 3.826931 3.077042 0.000000 21 H 4.634939 5.705849 4.682183 4.970061 4.268596 22 H 6.584181 6.824869 5.241616 7.325212 6.124471 23 H 6.997626 6.859596 4.605461 7.422798 6.881511 24 H 5.069185 4.419940 1.889218 5.598651 5.274217 25 H 2.904218 2.438075 1.771881 4.365215 2.719358 26 H 2.172431 1.770562 2.428374 2.731348 3.088639 27 H 1.104667 2.498582 4.324848 2.427090 1.770016 28 H 2.176952 4.323130 4.903011 1.770339 2.422744 29 H 3.494394 4.999764 4.219249 2.604002 3.828514 30 H 6.225566 6.844719 4.805925 5.870303 6.333034 21 22 23 24 25 21 H 0.000000 22 H 2.841865 0.000000 23 H 4.066487 2.372460 0.000000 24 H 4.510438 4.266790 2.957685 0.000000 25 H 3.714433 4.393060 4.608930 2.821627 0.000000 26 H 5.636257 7.098706 6.781180 4.190485 3.080598 27 H 5.666354 7.665552 8.086307 6.033508 3.872306 28 H 4.058524 6.666327 7.320430 6.032449 4.280010 29 H 2.858201 5.322997 5.498451 4.630893 4.047401 30 H 3.084775 3.557430 2.801266 3.721190 4.928719 26 27 28 29 30 26 H 0.000000 27 H 2.520358 0.000000 28 H 3.825316 2.590465 0.000000 29 H 4.113968 4.341939 2.450223 0.000000 30 H 6.196853 7.270479 5.816552 3.512752 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 -2.408070 0.163133 1.262040 2 6 0 -1.952858 1.527674 0.604998 3 6 0 -1.718361 1.095779 -0.799620 4 6 0 -0.877404 0.009552 -0.878444 5 6 0 -1.728085 -1.227375 -0.927855 6 6 0 -2.702571 -1.030336 0.297087 7 1 0 -1.606245 -0.147038 1.956041 8 1 0 -2.735683 2.296116 0.692346 9 1 0 -2.308402 -1.326788 -1.860496 10 1 0 -2.708216 -1.957393 0.894274 11 6 0 2.608385 -1.284700 0.183098 12 6 0 1.073473 -1.265554 0.157303 13 6 0 0.513574 0.002924 -0.435258 14 6 0 1.262662 1.116159 -0.577386 15 6 0 2.708626 1.206379 -0.198851 16 6 0 3.162774 0.047806 0.701838 17 1 0 2.965157 -2.119801 0.812620 18 1 0 0.701408 -2.147740 -0.403900 19 1 0 3.316450 1.219866 -1.129137 20 1 0 2.811236 0.220887 1.737043 21 1 0 -1.059280 1.913067 1.123408 22 1 0 -3.310566 0.346348 1.867252 23 1 0 -3.722625 -0.902665 -0.107270 24 1 0 -1.140540 -2.154584 -0.823812 25 1 0 0.675643 -1.370657 1.188281 26 1 0 2.994726 -1.476661 -0.836739 27 1 0 4.265820 0.012639 0.750242 28 1 0 2.907460 2.173095 0.305500 29 1 0 0.843356 2.025841 -1.006515 30 1 0 -2.542570 1.226831 -1.492843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7989675 0.6147219 0.5480043 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6014863259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futureREACTANToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000136 -0.000111 0.000062 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669718216049E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0015 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 0.000025398 0.000000582 0.000073091 2 6 0.000019692 -0.000071506 0.000005902 3 6 -0.000012062 -0.000008034 -0.000076828 4 6 0.000090084 -0.000023797 -0.000104078 5 6 0.000027438 0.000082658 -0.000054482 6 6 0.000010427 0.000024247 0.000035691 7 1 -0.000001134 0.000000827 0.000001327 8 1 -0.000016786 0.000014170 0.000001741 9 1 -0.000014094 -0.000009659 0.000036477 10 1 0.000012439 -0.000000465 0.000005466 11 6 -0.000019317 0.000037155 0.000022347 12 6 -0.000021078 0.000064236 -0.000084323 13 6 -0.000041762 -0.000033714 0.000070352 14 6 -0.000024435 0.000004413 0.000024717 15 6 0.000002940 0.000028394 -0.000027706 16 6 0.000013887 -0.000027386 0.000015385 17 1 0.000002954 -0.000005356 -0.000028481 18 1 -0.000004505 -0.000037719 0.000032883 19 1 -0.000005923 -0.000025373 0.000017639 20 1 -0.000011009 0.000000712 -0.000013415 21 1 -0.000013155 -0.000025819 0.000014600 22 1 0.000003140 0.000002806 0.000012342 23 1 0.000014805 -0.000004680 0.000001736 24 1 -0.000032259 0.000036707 -0.000005021 25 1 0.000018751 -0.000000808 0.000047949 26 1 -0.000002360 -0.000008873 -0.000005289 27 1 -0.000005181 0.000001564 0.000006547 28 1 0.000019111 -0.000015722 0.000027538 29 1 -0.000020346 0.000025211 -0.000058009 30 1 -0.000015659 -0.000024768 0.000003900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104078 RMS 0.000032620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107961 RMS 0.000021201 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 1 2 3 4 5 DE= -2.11D-06 DEPred=-1.49D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 5.0454D-01 9.3357D-02 Trust test= 1.41D+00 RLast= 3.11D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.00324 0.00515 0.00575 0.01127 Eigenvalues --- 0.01270 0.01500 0.01555 0.01732 0.01849 Eigenvalues --- 0.02458 0.02666 0.02891 0.03152 0.03668 Eigenvalues --- 0.04110 0.04190 0.04722 0.04861 0.04975 Eigenvalues --- 0.05169 0.05240 0.05450 0.05719 0.05917 Eigenvalues --- 0.06074 0.06799 0.07269 0.07425 0.07532 Eigenvalues --- 0.07927 0.07974 0.07981 0.08038 0.08988 Eigenvalues --- 0.09022 0.09468 0.09521 0.09555 0.10946 Eigenvalues --- 0.11844 0.12197 0.12527 0.13666 0.16007 Eigenvalues --- 0.16504 0.18638 0.19119 0.19521 0.22122 Eigenvalues --- 0.22653 0.23186 0.24692 0.25090 0.25974 Eigenvalues --- 0.26006 0.27938 0.28081 0.28308 0.30946 Eigenvalues --- 0.31806 0.32101 0.32502 0.32563 0.32737 Eigenvalues --- 0.32776 0.32880 0.32962 0.33118 0.33143 Eigenvalues --- 0.33166 0.33195 0.33284 0.33364 0.33386 Eigenvalues --- 0.33429 0.33457 0.33621 0.34802 0.34966 Eigenvalues --- 0.35517 0.39875 0.49551 0.55554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.29201355D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39923 -0.22679 -0.39222 0.19368 0.02609 Iteration 1 RMS(Cart)= 0.00204402 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98845 0.00008 0.00007 0.00025 0.00032 2.98878 R2 2.95320 0.00006 0.00006 0.00011 0.00016 2.95336 R3 2.08793 0.00000 -0.00004 0.00001 -0.00003 2.08790 R4 2.08243 0.00001 0.00000 0.00001 0.00001 2.08244 R5 2.81212 0.00008 0.00011 0.00006 0.00017 2.81230 R6 2.07951 -0.00002 -0.00011 -0.00006 -0.00017 2.07935 R7 2.08364 0.00003 0.00006 0.00006 0.00012 2.08376 R8 2.60022 0.00004 0.00006 -0.00012 -0.00005 2.60017 R9 2.05020 -0.00001 0.00004 -0.00008 -0.00004 2.05016 R10 2.83842 0.00008 0.00017 0.00009 0.00025 2.83868 R11 2.75879 0.00011 0.00014 0.00014 0.00028 2.75907 R12 2.98130 0.00009 -0.00003 0.00020 0.00017 2.98146 R13 2.08425 -0.00004 -0.00017 -0.00010 -0.00027 2.08398 R14 2.08363 0.00005 0.00023 0.00009 0.00032 2.08395 R15 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08392 R16 2.08754 0.00001 -0.00002 0.00007 0.00004 2.08758 R17 2.90120 0.00003 0.00001 -0.00003 -0.00002 2.90118 R18 2.89813 0.00003 0.00006 0.00005 0.00011 2.89824 R19 2.08811 -0.00002 0.00000 -0.00012 -0.00012 2.08799 R20 2.09255 0.00000 -0.00002 0.00002 0.00000 2.09254 R21 2.84945 0.00003 0.00006 0.00001 0.00007 2.84952 R22 2.09720 -0.00005 -0.00010 -0.00016 -0.00025 2.09694 R23 2.09771 0.00005 0.00011 0.00016 0.00027 2.09797 R24 2.54982 0.00001 0.00010 -0.00012 -0.00003 2.54979 R25 2.82970 -0.00002 -0.00002 0.00004 0.00001 2.82971 R26 2.05927 0.00001 0.00004 -0.00002 0.00003 2.05930 R27 2.90292 -0.00001 -0.00002 0.00009 0.00007 2.90298 R28 2.10012 -0.00002 0.00006 -0.00009 -0.00003 2.10008 R29 2.09448 0.00002 0.00008 0.00004 0.00012 2.09460 R30 2.09170 -0.00002 0.00003 -0.00010 -0.00007 2.09163 R31 2.08752 0.00001 0.00007 0.00000 0.00007 2.08759 A1 2.04503 0.00001 -0.00004 0.00001 -0.00002 2.04501 A2 1.86952 -0.00001 -0.00003 -0.00002 -0.00005 1.86947 A3 1.89702 0.00001 0.00000 0.00008 0.00007 1.89709 A4 1.88621 -0.00001 0.00005 -0.00005 0.00000 1.88622 A5 1.88783 0.00000 0.00001 0.00001 0.00001 1.88785 A6 1.87135 0.00000 0.00002 -0.00003 -0.00001 1.87133 A7 1.75900 0.00001 -0.00005 0.00016 0.00011 1.75911 A8 1.94421 0.00001 0.00012 -0.00002 0.00010 1.94431 A9 1.91721 -0.00002 -0.00021 0.00008 -0.00014 1.91708 A10 1.97109 -0.00001 0.00026 -0.00019 0.00007 1.97117 A11 2.00151 0.00001 -0.00009 0.00007 -0.00003 2.00149 A12 1.87038 0.00000 -0.00004 -0.00007 -0.00011 1.87027 A13 1.96005 -0.00001 0.00000 0.00004 0.00004 1.96009 A14 2.03570 -0.00001 0.00011 -0.00004 0.00007 2.03577 A15 2.12123 0.00001 0.00002 0.00018 0.00020 2.12143 A16 1.88161 0.00005 -0.00005 0.00031 0.00026 1.88188 A17 2.17550 -0.00003 -0.00034 -0.00012 -0.00046 2.17503 A18 2.14822 -0.00003 -0.00038 -0.00013 -0.00051 2.14771 A19 1.79408 -0.00002 -0.00004 -0.00007 -0.00011 1.79397 A20 1.98235 0.00000 0.00022 -0.00004 0.00019 1.98254 A21 1.96883 0.00001 -0.00042 0.00002 -0.00040 1.96843 A22 1.92071 0.00001 0.00023 -0.00013 0.00010 1.92081 A23 1.94004 0.00001 -0.00013 0.00023 0.00010 1.94014 A24 1.85914 -0.00001 0.00013 0.00000 0.00013 1.85927 A25 2.04700 0.00001 -0.00003 0.00006 0.00003 2.04703 A26 1.88451 -0.00001 0.00007 -0.00002 0.00005 1.88456 A27 1.88785 0.00000 -0.00011 -0.00006 -0.00017 1.88768 A28 1.89509 0.00001 0.00009 0.00006 0.00015 1.89524 A29 1.87611 0.00000 0.00003 -0.00001 0.00002 1.87613 A30 1.86571 0.00000 -0.00006 -0.00004 -0.00010 1.86561 A31 1.93506 -0.00002 -0.00042 -0.00021 -0.00063 1.93443 A32 1.91963 0.00000 0.00017 0.00006 0.00022 1.91985 A33 1.91294 0.00001 0.00004 0.00004 0.00008 1.91302 A34 1.92541 0.00001 0.00022 0.00007 0.00029 1.92570 A35 1.91348 0.00000 -0.00006 0.00006 0.00000 1.91349 A36 1.85567 0.00000 0.00007 -0.00001 0.00007 1.85574 A37 1.96962 0.00000 -0.00035 -0.00027 -0.00061 1.96901 A38 1.91109 0.00001 0.00045 0.00001 0.00046 1.91155 A39 1.91933 -0.00001 -0.00011 0.00011 0.00000 1.91933 A40 1.92357 -0.00001 0.00056 -0.00013 0.00042 1.92399 A41 1.88763 0.00001 -0.00039 0.00035 -0.00004 1.88759 A42 1.84860 -0.00001 -0.00015 -0.00005 -0.00020 1.84840 A43 2.06793 0.00002 0.00014 0.00018 0.00031 2.06825 A44 2.08660 0.00000 0.00011 -0.00004 0.00006 2.08666 A45 2.12859 -0.00002 -0.00024 -0.00013 -0.00036 2.12822 A46 2.16418 0.00002 0.00011 0.00019 0.00032 2.16450 A47 2.11367 0.00000 -0.00002 -0.00008 -0.00011 2.11355 A48 2.00514 -0.00001 -0.00010 -0.00009 -0.00020 2.00494 A49 1.96954 0.00001 0.00013 0.00027 0.00041 1.96995 A50 1.89364 0.00001 0.00009 0.00007 0.00016 1.89380 A51 1.91858 -0.00002 -0.00021 -0.00021 -0.00042 1.91816 A52 1.91587 -0.00001 0.00002 0.00000 0.00002 1.91589 A53 1.91557 0.00000 -0.00009 -0.00010 -0.00020 1.91537 A54 1.84649 0.00000 0.00005 -0.00004 0.00001 1.84650 A55 1.92848 0.00000 -0.00011 0.00010 0.00000 1.92847 A56 1.91495 0.00000 0.00014 -0.00013 0.00001 1.91496 A57 1.92636 0.00000 -0.00009 0.00012 0.00003 1.92639 A58 1.91403 0.00001 0.00014 -0.00010 0.00004 1.91407 A59 1.92294 0.00000 -0.00008 0.00011 0.00002 1.92296 A60 1.85576 0.00000 0.00001 -0.00010 -0.00009 1.85567 D1 -0.17743 0.00001 -0.00028 -0.00002 -0.00029 -0.17773 D2 1.91775 0.00001 0.00005 -0.00016 -0.00010 1.91764 D3 -2.29581 0.00000 -0.00005 -0.00021 -0.00026 -2.29607 D4 1.94364 0.00000 -0.00026 -0.00009 -0.00035 1.94329 D5 -2.24437 0.00000 0.00007 -0.00023 -0.00016 -2.24453 D6 -0.17474 -0.00001 -0.00003 -0.00029 -0.00032 -0.17505 D7 -2.32294 0.00000 -0.00026 -0.00010 -0.00035 -2.32329 D8 -0.22776 0.00000 0.00008 -0.00024 -0.00016 -0.22792 D9 1.84187 -0.00001 -0.00003 -0.00029 -0.00032 1.84155 D10 0.70542 -0.00001 0.00036 -0.00029 0.00007 0.70549 D11 2.85172 -0.00001 0.00053 -0.00018 0.00034 2.85206 D12 -1.41834 -0.00002 0.00043 -0.00027 0.00016 -1.41817 D13 -1.40694 0.00000 0.00038 -0.00023 0.00015 -1.40678 D14 0.73937 0.00000 0.00055 -0.00013 0.00042 0.73979 D15 2.75249 -0.00001 0.00046 -0.00021 0.00024 2.75274 D16 2.85563 0.00000 0.00033 -0.00017 0.00016 2.85579 D17 -1.28126 0.00001 0.00050 -0.00007 0.00043 -1.28083 D18 0.73187 0.00000 0.00040 -0.00015 0.00025 0.73213 D19 -0.91747 0.00002 0.00011 0.00037 0.00048 -0.91698 D20 1.64733 0.00002 0.00032 0.00071 0.00103 1.64836 D21 -2.99327 0.00001 -0.00012 0.00039 0.00027 -2.99301 D22 -0.42848 0.00001 0.00008 0.00073 0.00081 -0.42766 D23 1.14023 0.00002 -0.00021 0.00059 0.00038 1.14061 D24 -2.57816 0.00001 -0.00001 0.00093 0.00092 -2.57724 D25 1.64437 -0.00002 0.00003 -0.00026 -0.00022 1.64414 D26 -1.09175 0.00000 0.00201 -0.00039 0.00162 -1.09013 D27 -0.88836 -0.00001 -0.00021 -0.00053 -0.00074 -0.88911 D28 2.65871 0.00001 0.00176 -0.00067 0.00110 2.65980 D29 -0.88453 0.00000 0.00001 -0.00017 -0.00016 -0.88469 D30 1.18998 0.00000 0.00038 -0.00040 -0.00002 1.18996 D31 -2.97542 0.00000 0.00040 -0.00042 -0.00001 -2.97544 D32 1.85936 -0.00002 -0.00192 -0.00004 -0.00196 1.85740 D33 -2.34932 -0.00003 -0.00155 -0.00026 -0.00181 -2.35113 D34 -0.23153 -0.00003 -0.00153 -0.00028 -0.00181 -0.23334 D35 2.54306 -0.00001 -0.00178 0.00008 -0.00170 2.54137 D36 -0.61045 0.00000 -0.00133 0.00010 -0.00123 -0.61168 D37 -0.13375 0.00001 0.00041 -0.00017 0.00024 -0.13351 D38 2.99592 0.00001 0.00086 -0.00015 0.00071 2.99663 D39 -0.14606 -0.00001 -0.00017 0.00021 0.00004 -0.14602 D40 -2.28694 -0.00001 -0.00032 0.00015 -0.00018 -2.28712 D41 1.98377 -0.00001 -0.00032 0.00017 -0.00015 1.98363 D42 -2.26317 0.00000 -0.00052 0.00036 -0.00016 -2.26334 D43 1.87913 0.00000 -0.00068 0.00030 -0.00038 1.87875 D44 -0.13334 0.00000 -0.00067 0.00032 -0.00035 -0.13369 D45 1.96466 -0.00001 -0.00076 0.00031 -0.00045 1.96422 D46 -0.17622 -0.00001 -0.00091 0.00024 -0.00067 -0.17689 D47 -2.18869 -0.00001 -0.00090 0.00026 -0.00064 -2.18933 D48 0.79641 0.00001 0.00202 0.00160 0.00362 0.80004 D49 2.94592 0.00001 0.00282 0.00125 0.00407 2.94999 D50 -1.31288 0.00000 0.00283 0.00126 0.00409 -1.30879 D51 2.93066 0.00000 0.00212 0.00159 0.00372 2.93437 D52 -1.20303 0.00001 0.00293 0.00124 0.00416 -1.19886 D53 0.82136 0.00000 0.00294 0.00125 0.00419 0.82555 D54 -1.31835 0.00001 0.00234 0.00164 0.00397 -1.31437 D55 0.83116 0.00001 0.00314 0.00128 0.00442 0.83558 D56 2.85554 0.00000 0.00315 0.00130 0.00444 2.85999 D57 -1.04465 -0.00001 -0.00079 -0.00016 -0.00096 -1.04561 D58 1.06787 -0.00001 -0.00060 -0.00031 -0.00091 1.06696 D59 3.10729 -0.00001 -0.00056 -0.00045 -0.00100 3.10628 D60 3.10767 -0.00001 -0.00087 -0.00014 -0.00101 3.10665 D61 -1.06300 0.00000 -0.00067 -0.00029 -0.00096 -1.06396 D62 0.97642 0.00000 -0.00063 -0.00042 -0.00106 0.97536 D63 1.06979 -0.00001 -0.00105 -0.00021 -0.00127 1.06852 D64 -3.10088 0.00000 -0.00086 -0.00036 -0.00121 -3.10209 D65 -1.06146 0.00000 -0.00082 -0.00049 -0.00131 -1.06277 D66 2.83642 0.00002 -0.00109 -0.00092 -0.00201 2.83441 D67 -0.29295 0.00001 -0.00155 -0.00095 -0.00250 -0.29545 D68 0.69386 0.00000 -0.00183 -0.00065 -0.00248 0.69138 D69 -2.43550 0.00000 -0.00229 -0.00067 -0.00297 -2.43847 D70 -1.31950 0.00001 -0.00173 -0.00071 -0.00244 -1.32195 D71 1.83431 0.00000 -0.00219 -0.00074 -0.00293 1.83139 D72 -3.10576 -0.00004 -0.00078 -0.00134 -0.00212 -3.10788 D73 0.01356 -0.00003 -0.00153 -0.00031 -0.00184 0.01173 D74 0.02348 -0.00003 -0.00032 -0.00131 -0.00163 0.02185 D75 -3.14038 -0.00003 -0.00106 -0.00028 -0.00134 3.14146 D76 -0.26678 0.00002 0.00158 0.00272 0.00430 -0.26248 D77 1.86026 0.00002 0.00176 0.00295 0.00471 1.86497 D78 -2.41140 0.00002 0.00176 0.00283 0.00458 -2.40681 D79 2.89583 0.00002 0.00229 0.00175 0.00403 2.89986 D80 -1.26031 0.00002 0.00246 0.00197 0.00444 -1.25588 D81 0.75121 0.00002 0.00246 0.00185 0.00431 0.75553 D82 0.76477 0.00001 -0.00095 -0.00189 -0.00284 0.76193 D83 -1.34829 0.00000 -0.00115 -0.00172 -0.00287 -1.35116 D84 2.89803 0.00001 -0.00119 -0.00160 -0.00279 2.89524 D85 -1.34970 -0.00001 -0.00117 -0.00216 -0.00333 -1.35302 D86 2.82043 -0.00001 -0.00137 -0.00199 -0.00336 2.81707 D87 0.78357 -0.00001 -0.00141 -0.00187 -0.00328 0.78029 D88 2.91106 -0.00001 -0.00119 -0.00205 -0.00324 2.90782 D89 0.79800 -0.00001 -0.00139 -0.00189 -0.00328 0.79472 D90 -1.23886 -0.00001 -0.00143 -0.00177 -0.00320 -1.24206 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009588 0.001800 NO RMS Displacement 0.002044 0.001200 NO Predicted change in Energy=-7.504743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393285 -0.451821 1.235877 2 6 0 1.906879 -1.657017 0.334575 3 6 0 1.690149 -0.963766 -0.964340 4 6 0 0.877792 0.139596 -0.838231 5 6 0 1.759965 1.341541 -0.654954 6 6 0 2.722944 0.893287 0.511643 7 1 0 1.596014 -0.256468 1.975423 8 1 0 2.669393 -2.448185 0.276452 9 1 0 2.347190 1.598941 -1.552208 10 1 0 2.749443 1.691611 1.271947 11 6 0 -2.577443 1.301925 0.450252 12 6 0 -1.043433 1.247486 0.421954 13 6 0 -0.514158 0.099038 -0.399444 14 6 0 -1.291239 -0.947956 -0.746629 15 6 0 -2.739662 -1.071633 -0.387410 16 6 0 -3.167878 -0.088954 0.712981 17 1 0 -2.916072 2.015077 1.223287 18 1 0 -0.645232 2.209484 0.038119 19 1 0 -3.346052 -0.898828 -1.302535 20 1 0 -2.825297 -0.460145 1.697846 21 1 0 1.001268 -2.109507 0.771636 22 1 0 3.287702 -0.768418 1.796363 23 1 0 3.741450 0.816984 0.090706 24 1 0 1.195220 2.247658 -0.379021 25 1 0 -0.648564 1.145065 1.454492 26 1 0 -2.953430 1.689186 -0.516617 27 1 0 -4.269896 -0.034873 0.767785 28 1 0 -2.962263 -2.109897 -0.069539 29 1 0 -0.894469 -1.770746 -1.340863 30 1 0 2.513720 -0.984618 -1.670247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581592 0.000000 3 C 2.365892 1.488203 0.000000 4 C 2.635985 2.379561 1.375949 0.000000 5 C 2.681880 3.161029 2.327023 1.502162 0.000000 6 C 1.562851 2.683536 2.587246 2.407239 1.577723 7 H 1.104868 2.179578 3.025118 2.930761 3.082109 8 H 2.232085 1.100342 2.168406 3.339007 4.007069 9 H 3.461382 3.788811 2.710122 2.190566 1.102793 10 H 2.173119 3.577972 3.629615 3.219422 2.194211 11 C 5.329256 5.373813 5.034557 3.866503 4.476176 12 C 3.919330 4.141028 3.779407 2.550802 3.004599 13 C 3.380968 3.079600 2.511499 1.460036 2.603985 14 C 4.213335 3.449598 2.989367 2.428138 3.815763 15 C 5.419075 4.738595 4.468523 3.841391 5.112888 16 C 5.597466 5.324958 5.213360 4.338887 5.310480 17 H 5.854487 6.126577 5.905632 4.707514 5.083971 18 H 4.213045 4.642304 4.065519 2.715148 2.649273 19 H 6.291530 5.554122 5.047961 4.374330 5.613379 20 H 5.238997 5.067988 5.265940 4.528161 5.459521 21 H 2.213856 1.102680 2.191094 2.768643 3.810579 22 H 1.101980 2.198432 3.195594 3.684188 3.576991 23 H 2.176885 3.089628 2.914109 3.085825 2.181159 24 H 3.366072 4.032637 3.301636 2.180725 1.102780 25 H 3.442482 3.954259 3.970830 2.932116 3.207705 26 H 6.020175 5.961896 5.366696 4.145229 4.728222 27 H 6.692604 6.400905 6.275766 5.395222 6.346489 28 H 5.756320 4.906827 4.874343 4.516318 5.878314 29 H 4.380466 3.266126 2.733722 2.653857 4.147629 30 H 2.957014 2.199928 1.084900 2.152293 2.647637 6 7 8 9 10 6 C 0.000000 7 H 2.175904 0.000000 8 H 3.350167 2.973596 0.000000 9 H 2.213283 4.055982 4.452757 0.000000 10 H 1.102762 2.370714 4.258559 2.854163 0.000000 11 C 5.316470 4.708766 6.451575 5.324478 5.403957 12 C 3.784059 3.412012 5.240633 3.939183 3.912243 13 C 3.455394 3.196749 4.132818 3.430144 3.997615 14 C 4.592068 4.027897 4.357062 4.513735 5.231545 15 C 5.874459 5.004554 5.620808 5.862148 6.365473 16 C 5.975543 4.931175 6.311122 6.196454 6.204638 17 H 5.793389 5.107303 7.212117 5.964769 5.674950 18 H 3.647083 3.854510 5.721663 3.443326 3.648883 19 H 6.582981 5.965036 6.409313 6.222073 7.105870 20 H 5.832824 4.434696 6.013675 6.446496 5.990757 21 H 3.471101 2.288358 1.772725 4.578684 4.213659 22 H 2.175022 1.776503 2.348202 4.207361 2.572252 23 H 1.104701 3.050796 3.441677 2.292288 1.773240 24 H 2.227453 3.460447 4.965257 1.767551 2.334629 25 H 3.509904 2.696997 5.030712 4.268581 3.446518 26 H 5.823401 5.540151 7.025876 5.401588 5.976765 27 H 7.058818 5.993029 7.363371 7.199830 7.246106 28 H 6.455886 5.328692 5.652407 6.644101 6.991039 29 H 4.859478 4.415122 3.971870 4.680578 5.665049 30 H 2.886338 3.829268 2.440471 2.591610 3.984252 11 12 13 14 15 11 C 0.000000 12 C 1.535236 0.000000 13 C 2.534968 1.507899 0.000000 14 C 2.854612 2.499392 1.349291 0.000000 15 C 2.522255 2.985059 2.514653 1.497419 0.000000 16 C 1.533683 2.526664 2.883584 2.527869 1.536193 17 H 1.104916 2.176719 3.474716 3.911549 3.486151 18 H 2.174156 1.109654 2.159311 3.317014 3.915793 19 H 2.916562 3.589231 3.135432 2.129250 1.111317 20 H 2.173203 2.778298 3.170595 2.926901 2.174752 21 H 4.954627 3.946198 2.923288 2.984948 4.051558 22 H 6.363824 4.971076 4.475287 5.240776 6.417937 23 H 6.347665 4.815617 4.343489 5.398527 6.767590 24 H 3.976819 2.579433 2.745717 4.065657 5.147918 25 H 2.180292 1.110200 2.132912 3.104625 3.560764 26 H 1.107327 2.173500 2.914163 3.125748 2.772095 27 H 2.179967 3.489142 3.935216 3.464040 2.179671 28 H 3.472579 3.898140 3.313827 2.144966 1.108416 29 H 3.934691 3.498491 2.127674 1.089735 2.191475 30 H 5.970320 4.691794 3.457932 3.915625 5.408443 16 17 18 19 20 16 C 0.000000 17 H 2.179625 0.000000 18 H 3.478792 2.568877 0.000000 19 H 2.179437 3.880142 4.330518 0.000000 20 H 1.106844 2.521938 3.825479 3.076673 0.000000 21 H 4.633341 5.706289 4.680031 4.966601 4.268590 22 H 6.581026 6.823714 5.237107 7.323037 6.121560 23 H 6.996196 6.858627 4.602695 7.424138 6.880125 24 H 5.068416 4.418620 1.887519 5.601465 5.273531 25 H 2.901651 2.439666 1.771753 4.365219 2.715527 26 H 2.172482 1.770555 2.430271 2.733063 3.088670 27 H 1.104705 2.498523 4.325244 2.426136 1.769953 28 H 2.176885 4.323072 4.902782 1.770385 2.421589 29 H 3.495008 4.999420 4.219708 2.602301 3.831386 30 H 6.225957 6.844950 4.806223 5.871925 6.334368 21 22 23 24 25 21 H 0.000000 22 H 2.841895 0.000000 23 H 4.066524 2.372479 0.000000 24 H 4.510712 4.267024 2.958168 0.000000 25 H 3.712206 4.390044 4.608663 2.824362 0.000000 26 H 5.632876 7.095169 6.778716 4.188331 3.081192 27 H 5.664741 7.662464 8.084910 6.032629 3.870125 28 H 4.051808 6.659070 7.316562 6.030650 4.274418 29 H 2.858536 5.323289 5.498862 4.630282 4.046780 30 H 3.084749 3.558536 2.802507 3.722004 4.929460 26 27 28 29 30 26 H 0.000000 27 H 2.520943 0.000000 28 H 3.825309 2.591668 0.000000 29 H 4.109723 4.342022 2.450930 0.000000 30 H 6.194337 7.270726 5.815058 3.513153 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 -2.405725 0.163564 1.262823 2 6 0 -1.951593 1.528082 0.604576 3 6 0 -1.718619 1.095766 -0.800264 4 6 0 -0.877962 0.009390 -0.879743 5 6 0 -1.728664 -1.227744 -0.927688 6 6 0 -2.701486 -1.030321 0.298629 7 1 0 -1.602809 -0.146246 1.955699 8 1 0 -2.734302 2.296434 0.692643 9 1 0 -2.310128 -1.327689 -1.859387 10 1 0 -2.706510 -1.957170 0.896131 11 6 0 2.607592 -1.284835 0.181265 12 6 0 1.072657 -1.265239 0.158044 13 6 0 0.513001 0.002681 -0.436031 14 6 0 1.262443 1.115623 -0.578462 15 6 0 2.707624 1.206862 -0.197164 16 6 0 3.162316 0.046970 0.701610 17 1 0 2.965395 -2.121106 0.808535 18 1 0 0.698912 -2.148316 -0.400366 19 1 0 3.317179 1.223800 -1.126240 20 1 0 2.811457 0.218541 1.737257 21 1 0 -1.057420 1.913809 1.121848 22 1 0 -3.307334 0.346810 1.869356 23 1 0 -3.722118 -0.902658 -0.104331 24 1 0 -1.140440 -2.154764 -0.824006 25 1 0 0.676506 -1.367856 1.190071 26 1 0 2.992282 -1.474700 -0.839586 27 1 0 4.265426 0.011741 0.749360 28 1 0 2.903785 2.172690 0.310067 29 1 0 0.843907 2.024634 -1.009796 30 1 0 -2.543291 1.227249 -1.492822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7983359 0.6150271 0.5482766 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6228878694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futureREACTANToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000114 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669708761706E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0015 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 0.000006785 -0.000014296 -0.000005022 2 6 -0.000029800 0.000030783 0.000035567 3 6 0.000015654 -0.000011361 -0.000050802 4 6 0.000080213 0.000037132 0.000018503 5 6 -0.000071406 0.000029131 0.000016050 6 6 -0.000003432 -0.000024473 0.000003226 7 1 -0.000002576 -0.000000053 -0.000000651 8 1 0.000015643 0.000005029 -0.000004394 9 1 0.000011508 -0.000004914 -0.000000717 10 1 -0.000006267 -0.000004476 -0.000002743 11 6 -0.000005972 -0.000002436 0.000019596 12 6 0.000013454 0.000000514 -0.000003650 13 6 -0.000004701 -0.000010610 0.000050521 14 6 -0.000007707 -0.000014203 0.000017831 15 6 -0.000013318 0.000024321 -0.000032370 16 6 -0.000010540 0.000004377 -0.000010614 17 1 -0.000001039 -0.000007193 -0.000009917 18 1 -0.000000213 -0.000002629 -0.000009562 19 1 -0.000000653 -0.000017854 0.000019686 20 1 -0.000005460 -0.000001034 -0.000001350 21 1 0.000011874 -0.000007210 0.000000951 22 1 -0.000005647 -0.000000411 -0.000004097 23 1 0.000000426 0.000001001 -0.000006484 24 1 0.000022778 -0.000013229 -0.000014760 25 1 -0.000003925 0.000012155 -0.000006270 26 1 -0.000001404 0.000001280 -0.000002014 27 1 0.000015597 -0.000000259 -0.000002176 28 1 0.000012493 -0.000004951 0.000013864 29 1 -0.000014566 0.000009905 -0.000036703 30 1 -0.000017800 -0.000014039 0.000008499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080213 RMS 0.000019160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030479 RMS 0.000008145 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 1 2 3 4 5 6 DE= -9.45D-07 DEPred=-7.50D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00112 0.00325 0.00460 0.00589 0.00868 Eigenvalues --- 0.01275 0.01480 0.01605 0.01761 0.01923 Eigenvalues --- 0.02504 0.02668 0.02921 0.03203 0.03674 Eigenvalues --- 0.04130 0.04190 0.04721 0.04863 0.04978 Eigenvalues --- 0.05237 0.05342 0.05464 0.05721 0.05911 Eigenvalues --- 0.06063 0.06805 0.07280 0.07421 0.07530 Eigenvalues --- 0.07916 0.07974 0.07997 0.08033 0.08988 Eigenvalues --- 0.09034 0.09469 0.09524 0.09567 0.10947 Eigenvalues --- 0.11758 0.12198 0.12525 0.13643 0.16011 Eigenvalues --- 0.16385 0.18653 0.19122 0.19395 0.22172 Eigenvalues --- 0.22637 0.23179 0.24771 0.25126 0.26003 Eigenvalues --- 0.26165 0.27931 0.28088 0.28309 0.30984 Eigenvalues --- 0.32052 0.32127 0.32499 0.32610 0.32730 Eigenvalues --- 0.32762 0.32881 0.32962 0.33112 0.33142 Eigenvalues --- 0.33181 0.33197 0.33347 0.33385 0.33404 Eigenvalues --- 0.33456 0.33570 0.33817 0.34860 0.35174 Eigenvalues --- 0.35643 0.39591 0.49718 0.55724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.96298257D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20803 -0.13418 -0.14222 0.05664 0.01173 Iteration 1 RMS(Cart)= 0.00091183 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98878 -0.00003 0.00001 -0.00010 -0.00009 2.98868 R2 2.95336 -0.00001 0.00000 -0.00003 -0.00003 2.95334 R3 2.08790 0.00000 -0.00001 0.00001 0.00000 2.08790 R4 2.08244 -0.00001 -0.00001 -0.00002 -0.00002 2.08242 R5 2.81230 0.00001 0.00001 0.00005 0.00006 2.81236 R6 2.07935 0.00001 -0.00006 0.00005 -0.00001 2.07934 R7 2.08376 -0.00001 0.00003 -0.00003 0.00000 2.08376 R8 2.60017 0.00001 -0.00005 0.00004 0.00000 2.60016 R9 2.05016 -0.00002 -0.00004 -0.00003 -0.00007 2.05009 R10 2.83868 -0.00003 0.00000 -0.00009 -0.00009 2.83858 R11 2.75907 0.00003 0.00010 0.00001 0.00011 2.75918 R12 2.98146 0.00000 0.00000 -0.00001 -0.00002 2.98145 R13 2.08398 0.00001 -0.00009 0.00005 -0.00004 2.08394 R14 2.08395 -0.00003 0.00005 -0.00008 -0.00003 2.08392 R15 2.08392 -0.00001 -0.00002 -0.00001 -0.00002 2.08389 R16 2.08758 0.00000 0.00000 0.00001 0.00002 2.08760 R17 2.90118 0.00001 -0.00001 0.00004 0.00004 2.90121 R18 2.89824 0.00000 0.00003 -0.00003 0.00000 2.89824 R19 2.08799 -0.00001 -0.00003 -0.00003 -0.00006 2.08793 R20 2.09254 0.00000 0.00000 0.00001 0.00001 2.09255 R21 2.84952 0.00000 0.00000 -0.00001 -0.00001 2.84951 R22 2.09694 0.00000 -0.00010 0.00005 -0.00004 2.09690 R23 2.09797 -0.00001 0.00009 -0.00007 0.00002 2.09800 R24 2.54979 0.00002 -0.00003 0.00006 0.00003 2.54982 R25 2.82971 0.00000 0.00001 -0.00002 -0.00001 2.82970 R26 2.05930 0.00001 0.00000 0.00003 0.00003 2.05933 R27 2.90298 -0.00001 0.00003 -0.00004 -0.00001 2.90297 R28 2.10008 -0.00002 -0.00002 -0.00005 -0.00007 2.10001 R29 2.09460 0.00001 0.00004 0.00001 0.00005 2.09465 R30 2.09163 0.00000 -0.00002 0.00000 -0.00002 2.09161 R31 2.08759 -0.00002 0.00002 -0.00006 -0.00004 2.08755 A1 2.04501 0.00000 -0.00002 0.00000 -0.00002 2.04499 A2 1.86947 0.00000 -0.00002 0.00001 -0.00001 1.86946 A3 1.89709 0.00000 0.00001 -0.00004 -0.00002 1.89707 A4 1.88622 0.00000 0.00001 0.00002 0.00003 1.88624 A5 1.88785 0.00000 0.00001 0.00000 0.00000 1.88785 A6 1.87133 0.00000 0.00000 0.00002 0.00002 1.87136 A7 1.75911 0.00001 0.00004 0.00004 0.00009 1.75920 A8 1.94431 0.00000 0.00001 -0.00010 -0.00009 1.94422 A9 1.91708 -0.00001 -0.00003 0.00003 0.00000 1.91707 A10 1.97117 -0.00001 -0.00003 -0.00008 -0.00011 1.97106 A11 2.00149 0.00001 0.00003 0.00009 0.00012 2.00161 A12 1.87027 0.00000 -0.00002 0.00001 -0.00001 1.87026 A13 1.96009 -0.00001 0.00000 -0.00008 -0.00009 1.96000 A14 2.03577 0.00000 0.00004 0.00000 0.00005 2.03582 A15 2.12143 0.00001 0.00010 0.00004 0.00015 2.12158 A16 1.88188 0.00002 0.00008 0.00011 0.00019 1.88207 A17 2.17503 -0.00001 -0.00021 0.00000 -0.00021 2.17482 A18 2.14771 -0.00001 -0.00013 0.00000 -0.00013 2.14758 A19 1.79397 -0.00002 -0.00011 -0.00013 -0.00023 1.79374 A20 1.98254 0.00000 0.00002 0.00001 0.00003 1.98257 A21 1.96843 0.00001 0.00000 0.00012 0.00012 1.96855 A22 1.92081 0.00000 -0.00002 -0.00005 -0.00007 1.92074 A23 1.94014 0.00001 0.00008 0.00003 0.00010 1.94025 A24 1.85927 0.00000 0.00004 0.00001 0.00005 1.85932 A25 2.04703 0.00002 0.00002 0.00003 0.00005 2.04708 A26 1.88456 -0.00001 0.00001 -0.00003 -0.00002 1.88454 A27 1.88768 0.00000 -0.00004 0.00004 0.00000 1.88768 A28 1.89524 -0.00001 0.00002 -0.00005 -0.00003 1.89521 A29 1.87613 -0.00001 -0.00001 -0.00003 -0.00004 1.87609 A30 1.86561 0.00000 -0.00001 0.00004 0.00004 1.86564 A31 1.93443 0.00000 -0.00010 0.00004 -0.00006 1.93437 A32 1.91985 0.00000 0.00003 0.00006 0.00009 1.91995 A33 1.91302 0.00000 0.00001 -0.00003 -0.00002 1.91300 A34 1.92570 0.00000 0.00009 -0.00003 0.00006 1.92576 A35 1.91349 0.00000 -0.00002 -0.00002 -0.00005 1.91344 A36 1.85574 0.00000 0.00000 -0.00002 -0.00002 1.85572 A37 1.96901 0.00000 -0.00003 -0.00013 -0.00015 1.96886 A38 1.91155 0.00000 0.00005 0.00001 0.00005 1.91161 A39 1.91933 0.00000 0.00000 0.00003 0.00003 1.91936 A40 1.92399 0.00000 0.00000 -0.00004 -0.00004 1.92395 A41 1.88759 0.00001 0.00001 0.00013 0.00014 1.88773 A42 1.84840 0.00000 -0.00003 0.00000 -0.00003 1.84837 A43 2.06825 0.00000 0.00002 0.00003 0.00004 2.06828 A44 2.08666 0.00000 0.00001 -0.00001 0.00000 2.08666 A45 2.12822 0.00000 -0.00003 -0.00002 -0.00004 2.12818 A46 2.16450 0.00000 0.00004 0.00007 0.00012 2.16462 A47 2.11355 0.00001 -0.00003 0.00003 0.00000 2.11356 A48 2.00494 -0.00001 -0.00001 -0.00011 -0.00012 2.00482 A49 1.96995 0.00000 -0.00003 0.00012 0.00010 1.97004 A50 1.89380 0.00001 0.00011 0.00012 0.00023 1.89403 A51 1.91816 -0.00001 -0.00010 -0.00018 -0.00027 1.91788 A52 1.91589 -0.00001 0.00002 0.00006 0.00007 1.91596 A53 1.91537 0.00000 -0.00001 -0.00012 -0.00013 1.91524 A54 1.84650 0.00000 0.00000 0.00000 0.00000 1.84650 A55 1.92847 0.00000 -0.00009 0.00014 0.00005 1.92852 A56 1.91496 0.00000 0.00002 0.00000 0.00001 1.91497 A57 1.92639 0.00000 0.00003 -0.00003 -0.00001 1.92638 A58 1.91407 0.00000 0.00002 -0.00001 0.00001 1.91408 A59 1.92296 0.00000 0.00005 -0.00007 -0.00002 1.92293 A60 1.85567 0.00000 -0.00002 -0.00003 -0.00005 1.85562 D1 -0.17773 0.00001 -0.00024 -0.00017 -0.00042 -0.17814 D2 1.91764 0.00000 -0.00025 -0.00028 -0.00054 1.91710 D3 -2.29607 0.00000 -0.00029 -0.00031 -0.00060 -2.29667 D4 1.94329 0.00001 -0.00026 -0.00015 -0.00040 1.94289 D5 -2.24453 0.00000 -0.00027 -0.00025 -0.00052 -2.24505 D6 -0.17505 0.00000 -0.00030 -0.00028 -0.00058 -0.17564 D7 -2.32329 0.00001 -0.00025 -0.00014 -0.00039 -2.32368 D8 -0.22792 0.00000 -0.00026 -0.00025 -0.00051 -0.22843 D9 1.84155 0.00000 -0.00030 -0.00027 -0.00057 1.84098 D10 0.70549 0.00000 0.00007 0.00013 0.00020 0.70569 D11 2.85206 0.00000 0.00012 0.00005 0.00018 2.85224 D12 -1.41817 0.00000 0.00010 0.00011 0.00021 -1.41796 D13 -1.40678 0.00000 0.00010 0.00010 0.00020 -1.40658 D14 0.73979 0.00000 0.00015 0.00003 0.00018 0.73997 D15 2.75274 0.00000 0.00013 0.00008 0.00021 2.75295 D16 2.85579 0.00000 0.00008 0.00007 0.00015 2.85594 D17 -1.28083 0.00000 0.00014 0.00000 0.00014 -1.28069 D18 0.73213 0.00000 0.00011 0.00005 0.00017 0.73229 D19 -0.91698 0.00001 0.00032 0.00026 0.00058 -0.91640 D20 1.64836 0.00001 0.00057 0.00022 0.00080 1.64916 D21 -2.99301 0.00001 0.00029 0.00039 0.00068 -2.99233 D22 -0.42766 0.00001 0.00055 0.00035 0.00090 -0.42677 D23 1.14061 0.00001 0.00033 0.00036 0.00069 1.14129 D24 -2.57724 0.00001 0.00058 0.00032 0.00090 -2.57633 D25 1.64414 0.00000 -0.00001 0.00000 -0.00001 1.64413 D26 -1.09013 -0.00001 0.00065 -0.00027 0.00038 -1.08975 D27 -0.88911 0.00000 -0.00026 0.00007 -0.00019 -0.88930 D28 2.65980 0.00000 0.00041 -0.00020 0.00020 2.66001 D29 -0.88469 0.00000 -0.00024 -0.00018 -0.00042 -0.88511 D30 1.18996 -0.00001 -0.00033 -0.00031 -0.00064 1.18933 D31 -2.97544 0.00000 -0.00026 -0.00019 -0.00046 -2.97590 D32 1.85740 0.00000 -0.00091 0.00008 -0.00083 1.85657 D33 -2.35113 -0.00001 -0.00100 -0.00005 -0.00105 -2.35218 D34 -0.23334 0.00000 -0.00094 0.00007 -0.00087 -0.23421 D35 2.54137 0.00001 -0.00008 0.00055 0.00047 2.54184 D36 -0.61168 0.00000 -0.00011 0.00005 -0.00005 -0.61174 D37 -0.13351 0.00000 0.00064 0.00022 0.00086 -0.13264 D38 2.99663 -0.00001 0.00061 -0.00028 0.00033 2.99697 D39 -0.14602 -0.00001 0.00014 0.00004 0.00018 -0.14583 D40 -2.28712 -0.00001 0.00009 0.00011 0.00020 -2.28692 D41 1.98363 0.00000 0.00009 0.00010 0.00019 1.98382 D42 -2.26334 0.00000 0.00020 0.00012 0.00032 -2.26302 D43 1.87875 0.00000 0.00015 0.00019 0.00034 1.87908 D44 -0.13369 0.00000 0.00015 0.00018 0.00033 -0.13337 D45 1.96422 0.00000 0.00012 0.00012 0.00024 1.96446 D46 -0.17689 0.00000 0.00007 0.00019 0.00026 -0.17663 D47 -2.18933 0.00001 0.00007 0.00018 0.00025 -2.18908 D48 0.80004 0.00000 0.00015 0.00038 0.00053 0.80057 D49 2.94999 -0.00001 0.00016 0.00025 0.00042 2.95040 D50 -1.30879 -0.00001 0.00015 0.00028 0.00042 -1.30836 D51 2.93437 0.00000 0.00021 0.00041 0.00062 2.93499 D52 -1.19886 0.00000 0.00022 0.00028 0.00051 -1.19836 D53 0.82555 0.00000 0.00021 0.00031 0.00052 0.82606 D54 -1.31437 0.00000 0.00024 0.00041 0.00064 -1.31373 D55 0.83558 0.00000 0.00025 0.00028 0.00053 0.83611 D56 2.85999 0.00000 0.00024 0.00030 0.00054 2.86053 D57 -1.04561 0.00000 -0.00032 0.00018 -0.00015 -1.04576 D58 1.06696 0.00000 -0.00035 0.00025 -0.00010 1.06686 D59 3.10628 0.00000 -0.00034 0.00020 -0.00015 3.10614 D60 3.10665 -0.00001 -0.00035 0.00009 -0.00026 3.10639 D61 -1.06396 0.00000 -0.00038 0.00017 -0.00021 -1.06417 D62 0.97536 0.00000 -0.00038 0.00012 -0.00026 0.97510 D63 1.06852 0.00000 -0.00040 0.00015 -0.00024 1.06828 D64 -3.10209 0.00000 -0.00042 0.00023 -0.00019 -3.10228 D65 -1.06277 0.00000 -0.00042 0.00018 -0.00024 -1.06301 D66 2.83441 0.00000 0.00044 -0.00083 -0.00039 2.83402 D67 -0.29545 0.00001 0.00047 -0.00032 0.00015 -0.29529 D68 0.69138 0.00000 0.00040 -0.00072 -0.00032 0.69106 D69 -2.43847 0.00001 0.00043 -0.00021 0.00022 -2.43825 D70 -1.32195 0.00000 0.00043 -0.00077 -0.00034 -1.32229 D71 1.83139 0.00001 0.00046 -0.00026 0.00020 1.83158 D72 -3.10788 0.00000 -0.00090 0.00013 -0.00077 -3.10866 D73 0.01173 -0.00001 -0.00082 -0.00013 -0.00095 0.01077 D74 0.02185 -0.00001 -0.00094 -0.00038 -0.00132 0.02053 D75 3.14146 -0.00002 -0.00085 -0.00065 -0.00150 3.13996 D76 -0.26248 0.00001 0.00069 0.00098 0.00167 -0.26081 D77 1.86497 0.00001 0.00077 0.00122 0.00199 1.86696 D78 -2.40681 0.00001 0.00079 0.00119 0.00197 -2.40484 D79 2.89986 0.00001 0.00061 0.00123 0.00184 2.90170 D80 -1.25588 0.00001 0.00069 0.00147 0.00216 -1.25372 D81 0.75553 0.00001 0.00071 0.00144 0.00214 0.75767 D82 0.76193 0.00000 -0.00006 -0.00085 -0.00090 0.76103 D83 -1.35116 0.00000 -0.00003 -0.00093 -0.00096 -1.35212 D84 2.89524 0.00000 -0.00005 -0.00085 -0.00090 2.89435 D85 -1.35302 -0.00001 -0.00019 -0.00112 -0.00132 -1.35434 D86 2.81707 -0.00001 -0.00017 -0.00120 -0.00137 2.81569 D87 0.78029 -0.00001 -0.00019 -0.00112 -0.00131 0.77898 D88 2.90782 -0.00001 -0.00021 -0.00108 -0.00129 2.90653 D89 0.79472 -0.00001 -0.00018 -0.00116 -0.00134 0.79338 D90 -1.24206 0.00000 -0.00020 -0.00108 -0.00128 -1.24333 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004466 0.001800 NO RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-1.576813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392280 -0.452229 1.235784 2 6 0 1.906607 -1.657134 0.333782 3 6 0 1.690187 -0.963476 -0.965004 4 6 0 0.878030 0.139995 -0.838592 5 6 0 1.760158 1.341834 -0.654810 6 6 0 2.722409 0.893091 0.512188 7 1 0 1.594455 -0.257155 1.974805 8 1 0 2.669469 -2.447954 0.275596 9 1 0 2.347969 1.599174 -1.551673 10 1 0 2.748488 1.691140 1.272775 11 6 0 -2.577256 1.302088 0.449786 12 6 0 -1.043214 1.247845 0.421751 13 6 0 -0.513864 0.099297 -0.399450 14 6 0 -1.291008 -0.947656 -0.746681 15 6 0 -2.739098 -1.072057 -0.386404 16 6 0 -3.167448 -0.088737 0.713354 17 1 0 -2.916185 2.015735 1.222187 18 1 0 -0.645031 2.209760 0.037756 19 1 0 -3.346397 -0.900904 -1.301192 20 1 0 -2.824860 -0.459259 1.698457 21 1 0 1.001046 -2.110185 0.770367 22 1 0 3.286299 -0.768971 1.796797 23 1 0 3.741151 0.816878 0.091785 24 1 0 1.195458 2.248025 -0.379089 25 1 0 -0.648462 1.145722 1.454375 26 1 0 -2.953143 1.688549 -0.517448 27 1 0 -4.269456 -0.034810 0.768120 28 1 0 -2.960381 -2.110213 -0.067176 29 1 0 -0.894596 -1.769889 -1.341951 30 1 0 2.513719 -0.984457 -1.670895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581544 0.000000 3 C 2.365962 1.488235 0.000000 4 C 2.635662 2.379517 1.375946 0.000000 5 C 2.681900 3.161103 2.327138 1.502112 0.000000 6 C 1.562838 2.683469 2.587358 2.406967 1.577714 7 H 1.104867 2.179527 3.024985 2.930221 3.082061 8 H 2.231975 1.100337 2.168353 3.338884 4.006869 9 H 3.461233 3.788573 2.709988 2.190527 1.102774 10 H 2.173081 3.577906 3.629689 3.219089 2.194174 11 C 5.328387 5.373591 5.034429 3.866442 4.476033 12 C 3.918612 4.141025 3.779486 2.550877 3.004449 13 C 3.379918 3.079181 2.511409 1.460093 2.603898 14 C 4.212152 3.448986 2.989220 2.428200 3.815732 15 C 5.417261 4.737463 4.468235 3.841505 5.112945 16 C 5.596037 5.324469 5.213316 4.338980 5.310339 17 H 5.854129 6.126871 5.905773 4.707576 5.083841 18 H 4.212685 4.642344 4.065488 2.715074 2.649127 19 H 6.290466 5.553294 5.048179 4.375300 5.614676 20 H 5.237620 5.067940 5.266298 4.528478 5.459321 21 H 2.213812 1.102679 2.191202 2.768970 3.811013 22 H 1.101967 2.198362 3.195771 3.683918 3.577008 23 H 2.176882 3.089473 2.914261 3.085649 2.181127 24 H 3.366240 4.032888 3.301786 2.180755 1.102765 25 H 3.441996 3.954757 3.971321 2.932467 3.207580 26 H 6.019160 5.961153 5.366009 4.144760 4.728031 27 H 6.691164 6.400339 6.275626 5.395247 6.346347 28 H 5.753051 4.904449 4.873282 4.515741 5.877536 29 H 4.380012 3.266119 2.733769 2.653909 4.147614 30 H 2.957499 2.199957 1.084863 2.152347 2.648002 6 7 8 9 10 6 C 0.000000 7 H 2.175912 0.000000 8 H 3.349830 2.973645 0.000000 9 H 2.213206 4.055834 4.452137 0.000000 10 H 1.102749 2.370757 4.258252 2.854187 0.000000 11 C 5.315789 4.707451 6.451456 5.324654 5.402983 12 C 3.783378 3.410910 5.240640 3.939284 3.911235 13 C 3.454657 3.195178 4.132528 3.430356 3.996655 14 C 4.591363 4.026063 4.356756 4.514035 5.230581 15 C 5.873443 5.001906 5.619958 5.862728 6.364097 16 C 5.974518 4.929031 6.310874 6.196710 6.203161 17 H 5.792941 5.106696 7.212495 5.964825 5.674191 18 H 3.646690 3.853976 5.721606 3.443421 3.648316 19 H 6.583097 5.963103 6.408609 6.224061 7.105746 20 H 5.831661 4.432557 6.013908 6.446600 5.988959 21 H 3.471226 2.288346 1.772715 4.578801 4.213792 22 H 2.175004 1.776507 2.348087 4.207235 2.572156 23 H 1.104709 3.050838 3.441135 2.292138 1.773260 24 H 2.227510 3.460628 4.965233 1.767553 2.334670 25 H 3.509175 2.696218 5.031172 4.268553 3.445248 26 H 5.822782 5.538749 7.025193 5.401796 5.976078 27 H 7.057809 5.990908 7.363051 7.200115 7.244662 28 H 6.453650 5.324476 5.650378 6.643935 6.988343 29 H 4.859220 4.414138 3.972253 4.680684 5.664590 30 H 2.886969 3.829510 2.440269 2.591686 3.984863 11 12 13 14 15 11 C 0.000000 12 C 1.535256 0.000000 13 C 2.534856 1.507895 0.000000 14 C 2.854350 2.499372 1.349307 0.000000 15 C 2.522295 2.985144 2.514737 1.497411 0.000000 16 C 1.533684 2.526628 2.883608 2.527938 1.536188 17 H 1.104883 2.176780 3.474707 3.911435 3.486170 18 H 2.174197 1.109632 2.159262 3.316912 3.916038 19 H 2.917306 3.590307 3.136364 2.129388 1.111279 20 H 2.173208 2.778209 3.170788 2.927445 2.174746 21 H 4.954859 3.946759 2.923224 2.984363 4.050248 22 H 6.362783 4.970210 4.474219 5.239556 6.415889 23 H 6.347114 4.815055 4.342970 5.398076 6.766857 24 H 3.976833 2.579410 2.745766 4.065711 5.148177 25 H 2.180343 1.110212 2.133024 3.104794 3.560586 26 H 1.107332 2.173509 2.913713 3.124870 2.771991 27 H 2.179948 3.489099 3.935184 3.463967 2.179634 28 H 3.472439 3.897581 3.313274 2.144779 1.108441 29 H 3.934299 3.498493 2.127703 1.089750 2.191398 30 H 5.970226 4.691920 3.457940 3.915542 5.408296 16 17 18 19 20 16 C 0.000000 17 H 2.179643 0.000000 18 H 3.478808 2.568786 0.000000 19 H 2.179457 3.880632 4.332020 0.000000 20 H 1.106834 2.522056 3.825343 3.076515 0.000000 21 H 4.633125 5.707194 4.680622 4.965277 4.269012 22 H 6.579317 6.823164 5.236642 7.321721 6.119792 23 H 6.995371 6.858220 4.602350 7.424587 6.879129 24 H 5.068415 4.418557 1.887491 5.603077 5.273380 25 H 2.901429 2.439959 1.771722 4.365854 2.715188 26 H 2.172451 1.770522 2.430493 2.733892 3.088652 27 H 1.104685 2.498450 4.325273 2.425739 1.769899 28 H 2.176803 4.322945 4.902451 1.770377 2.421048 29 H 3.495197 4.999257 4.219417 2.601561 3.832459 30 H 6.225963 6.845066 4.806268 5.872360 6.334728 21 22 23 24 25 21 H 0.000000 22 H 2.841618 0.000000 23 H 4.066490 2.372525 0.000000 24 H 4.511435 4.267126 2.958117 0.000000 25 H 3.713445 4.389265 4.607981 2.824306 0.000000 26 H 5.632447 7.094066 6.778240 4.188441 3.081282 27 H 5.664396 7.660718 8.084097 6.032637 3.869909 28 H 4.048998 6.655399 7.314619 6.030135 4.273312 29 H 2.858522 5.322919 5.498828 4.630233 4.047321 30 H 3.084672 3.559242 2.803291 3.722299 4.929945 26 27 28 29 30 26 H 0.000000 27 H 2.520978 0.000000 28 H 3.825362 2.592045 0.000000 29 H 4.108310 4.341955 2.451191 0.000000 30 H 6.193704 7.270632 5.814208 3.513078 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 -2.404556 0.164078 1.263126 2 6 0 -1.951312 1.528367 0.603910 3 6 0 -1.718782 1.095460 -0.800855 4 6 0 -0.878267 0.008954 -0.880025 5 6 0 -1.728858 -1.228225 -0.927196 6 6 0 -2.700826 -1.030283 0.299702 7 1 0 -1.600993 -0.145211 1.955482 8 1 0 -2.734395 2.296345 0.691848 9 1 0 -2.311017 -1.328350 -1.858419 10 1 0 -2.705311 -1.956831 0.897651 11 6 0 2.607538 -1.284678 0.180663 12 6 0 1.072572 -1.265419 0.157847 13 6 0 0.512692 0.002454 -0.436106 14 6 0 1.262114 1.115392 -0.578819 15 6 0 2.706986 1.207270 -0.196534 16 6 0 3.162005 0.047009 0.701589 17 1 0 2.965779 -2.121209 0.807279 18 1 0 0.698827 -2.148476 -0.400550 19 1 0 3.317293 1.225711 -1.125042 20 1 0 2.811271 0.217987 1.737365 21 1 0 -1.057165 1.914851 1.120662 22 1 0 -3.305708 0.347400 1.870291 23 1 0 -3.721748 -0.902926 -0.102643 24 1 0 -1.140609 -2.155231 -0.823693 25 1 0 0.676677 -1.368237 1.189964 26 1 0 2.991994 -1.473796 -0.840421 27 1 0 4.265109 0.012010 0.749199 28 1 0 2.901837 2.172779 0.311862 29 1 0 0.843842 2.023981 -1.011336 30 1 0 -2.543510 1.226932 -1.493291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7980572 0.6151834 0.5483893 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6341781677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futureREACTANToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 -0.000052 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669706630910E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0015 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 0.000012558 -0.000009334 0.000000702 2 6 -0.000034479 0.000025087 0.000026491 3 6 0.000011397 -0.000018361 -0.000040707 4 6 0.000018478 0.000019392 0.000021753 5 6 -0.000062154 0.000017567 0.000015561 6 6 0.000017903 -0.000010081 0.000014674 7 1 -0.000002720 0.000004002 0.000003242 8 1 0.000016203 -0.000005914 -0.000007995 9 1 0.000011629 0.000002096 -0.000013705 10 1 -0.000002524 0.000001603 0.000003051 11 6 0.000005415 -0.000010425 0.000006755 12 6 0.000007468 -0.000020002 0.000026765 13 6 -0.000009641 -0.000009360 0.000002045 14 6 0.000007328 0.000007514 -0.000001970 15 6 -0.000006233 0.000008459 -0.000013100 16 6 -0.000009112 0.000014645 -0.000010326 17 1 0.000000725 -0.000002521 0.000001906 18 1 -0.000000784 0.000007396 -0.000013543 19 1 0.000003778 -0.000008792 0.000010413 20 1 -0.000000169 -0.000000435 0.000003051 21 1 0.000010655 -0.000003867 -0.000006451 22 1 0.000000846 0.000000751 0.000003797 23 1 -0.000001004 0.000000629 -0.000002831 24 1 0.000022030 -0.000010960 -0.000011932 25 1 -0.000009404 0.000009740 -0.000015272 26 1 0.000000134 0.000004209 -0.000002235 27 1 0.000003565 0.000001630 -0.000001808 28 1 0.000002609 -0.000008557 0.000007068 29 1 -0.000002749 0.000001270 -0.000008497 30 1 -0.000011746 -0.000007380 0.000003099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062154 RMS 0.000013534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025339 RMS 0.000005389 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 1 2 3 4 5 6 7 DE= -2.13D-07 DEPred=-1.58D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.56D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00109 0.00325 0.00369 0.00573 0.00831 Eigenvalues --- 0.01284 0.01543 0.01629 0.01751 0.01856 Eigenvalues --- 0.02487 0.02670 0.02962 0.03214 0.03679 Eigenvalues --- 0.04180 0.04195 0.04722 0.04863 0.04983 Eigenvalues --- 0.05222 0.05278 0.05476 0.05720 0.05920 Eigenvalues --- 0.06051 0.06808 0.07289 0.07416 0.07470 Eigenvalues --- 0.07918 0.07975 0.07981 0.08041 0.09001 Eigenvalues --- 0.09036 0.09479 0.09528 0.09567 0.10944 Eigenvalues --- 0.11731 0.12197 0.12527 0.13584 0.15993 Eigenvalues --- 0.16195 0.18651 0.19126 0.19664 0.22150 Eigenvalues --- 0.22633 0.23185 0.24611 0.25115 0.26012 Eigenvalues --- 0.26600 0.28070 0.28145 0.28319 0.30985 Eigenvalues --- 0.32050 0.32124 0.32445 0.32611 0.32747 Eigenvalues --- 0.32804 0.32883 0.32973 0.33139 0.33142 Eigenvalues --- 0.33187 0.33249 0.33341 0.33388 0.33415 Eigenvalues --- 0.33465 0.33554 0.34002 0.34858 0.35344 Eigenvalues --- 0.35926 0.39690 0.50148 0.55907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.51685914D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63879 -0.64920 -0.11994 0.15945 -0.02910 Iteration 1 RMS(Cart)= 0.00064094 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98868 0.00000 -0.00001 0.00000 -0.00002 2.98867 R2 2.95334 0.00000 0.00001 -0.00003 -0.00002 2.95331 R3 2.08790 0.00000 0.00001 0.00001 0.00002 2.08791 R4 2.08242 0.00000 -0.00001 0.00001 0.00000 2.08242 R5 2.81236 0.00001 0.00009 -0.00004 0.00005 2.81240 R6 2.07934 0.00002 0.00003 0.00003 0.00006 2.07939 R7 2.08376 -0.00001 -0.00001 -0.00003 -0.00004 2.08372 R8 2.60016 0.00001 0.00005 -0.00003 0.00002 2.60018 R9 2.05009 -0.00001 -0.00003 -0.00003 -0.00006 2.05003 R10 2.83858 0.00000 -0.00003 -0.00003 -0.00006 2.83852 R11 2.75918 0.00000 0.00007 -0.00004 0.00003 2.75920 R12 2.98145 0.00003 0.00006 0.00005 0.00010 2.98155 R13 2.08394 0.00002 0.00003 0.00003 0.00005 2.08399 R14 2.08392 -0.00002 -0.00006 -0.00003 -0.00009 2.08383 R15 2.08389 0.00000 0.00000 0.00001 0.00001 2.08390 R16 2.08760 0.00000 0.00002 -0.00002 0.00000 2.08760 R17 2.90121 0.00000 0.00004 -0.00006 -0.00002 2.90119 R18 2.89824 -0.00001 -0.00002 -0.00001 -0.00003 2.89822 R19 2.08793 0.00000 -0.00003 0.00001 -0.00002 2.08791 R20 2.09255 0.00000 0.00001 0.00001 0.00002 2.09257 R21 2.84951 0.00000 0.00000 -0.00004 -0.00003 2.84947 R22 2.09690 0.00001 0.00001 0.00002 0.00003 2.09693 R23 2.09800 -0.00002 -0.00002 -0.00005 -0.00007 2.09793 R24 2.54982 0.00000 0.00004 -0.00006 -0.00002 2.54980 R25 2.82970 0.00000 -0.00001 0.00002 0.00001 2.82971 R26 2.05933 0.00000 0.00002 0.00000 0.00002 2.05935 R27 2.90297 0.00000 -0.00003 0.00007 0.00004 2.90302 R28 2.10001 -0.00001 -0.00005 -0.00002 -0.00007 2.09995 R29 2.09465 0.00001 0.00001 0.00006 0.00007 2.09472 R30 2.09161 0.00000 -0.00001 0.00002 0.00001 2.09162 R31 2.08755 0.00000 -0.00004 0.00003 -0.00001 2.08754 A1 2.04499 -0.00001 0.00000 -0.00002 -0.00002 2.04497 A2 1.86946 0.00000 0.00000 0.00001 0.00001 1.86947 A3 1.89707 0.00000 0.00000 0.00005 0.00004 1.89711 A4 1.88624 0.00000 0.00000 -0.00004 -0.00004 1.88620 A5 1.88785 0.00000 0.00000 0.00002 0.00002 1.88787 A6 1.87136 0.00000 0.00000 -0.00001 -0.00001 1.87135 A7 1.75920 0.00001 0.00009 0.00007 0.00016 1.75936 A8 1.94422 0.00000 -0.00008 -0.00001 -0.00009 1.94413 A9 1.91707 0.00000 0.00002 0.00007 0.00009 1.91716 A10 1.97106 -0.00001 -0.00009 -0.00012 -0.00021 1.97085 A11 2.00161 0.00000 0.00008 -0.00001 0.00007 2.00167 A12 1.87026 0.00000 -0.00002 0.00001 -0.00001 1.87025 A13 1.96000 -0.00001 -0.00004 -0.00005 -0.00009 1.95991 A14 2.03582 0.00000 0.00000 0.00002 0.00002 2.03583 A15 2.12158 0.00001 0.00007 0.00003 0.00009 2.12167 A16 1.88207 0.00000 0.00012 0.00001 0.00013 1.88220 A17 2.17482 -0.00001 -0.00007 -0.00002 -0.00009 2.17474 A18 2.14758 0.00000 -0.00002 0.00003 0.00001 2.14759 A19 1.79374 0.00000 -0.00010 0.00003 -0.00007 1.79366 A20 1.98257 0.00000 -0.00001 -0.00005 -0.00006 1.98251 A21 1.96855 0.00001 0.00013 0.00008 0.00021 1.96875 A22 1.92074 0.00000 -0.00006 -0.00004 -0.00011 1.92063 A23 1.94025 0.00000 0.00006 0.00001 0.00007 1.94032 A24 1.85932 0.00000 -0.00002 -0.00002 -0.00004 1.85928 A25 2.04708 0.00000 0.00003 -0.00003 0.00001 2.04708 A26 1.88454 0.00000 -0.00002 0.00002 -0.00001 1.88453 A27 1.88768 0.00000 0.00001 0.00000 0.00001 1.88769 A28 1.89521 0.00000 -0.00002 0.00001 -0.00001 1.89521 A29 1.87609 0.00000 -0.00003 -0.00002 -0.00004 1.87605 A30 1.86564 0.00000 0.00002 0.00002 0.00004 1.86569 A31 1.93437 0.00000 0.00004 0.00002 0.00006 1.93442 A32 1.91995 0.00000 0.00004 -0.00004 0.00000 1.91994 A33 1.91300 0.00000 -0.00002 -0.00002 -0.00004 1.91296 A34 1.92576 0.00000 -0.00001 -0.00001 -0.00002 1.92574 A35 1.91344 0.00000 -0.00003 0.00004 0.00001 1.91345 A36 1.85572 0.00000 -0.00002 0.00002 -0.00001 1.85571 A37 1.96886 0.00000 -0.00004 -0.00002 -0.00006 1.96880 A38 1.91161 0.00000 -0.00002 -0.00007 -0.00009 1.91152 A39 1.91936 0.00000 0.00002 0.00002 0.00005 1.91941 A40 1.92395 0.00000 -0.00009 -0.00003 -0.00011 1.92384 A41 1.88773 0.00001 0.00012 0.00007 0.00020 1.88793 A42 1.84837 0.00000 0.00000 0.00002 0.00002 1.84839 A43 2.06828 0.00000 0.00000 0.00002 0.00002 2.06830 A44 2.08666 0.00000 -0.00001 -0.00002 -0.00002 2.08663 A45 2.12818 0.00000 0.00001 0.00000 0.00000 2.12818 A46 2.16462 0.00000 0.00005 0.00003 0.00007 2.16469 A47 2.11356 0.00000 0.00002 -0.00003 -0.00001 2.11355 A48 2.00482 0.00000 -0.00007 0.00000 -0.00006 2.00476 A49 1.97004 0.00000 0.00003 0.00008 0.00011 1.97015 A50 1.89403 0.00000 0.00013 -0.00004 0.00009 1.89412 A51 1.91788 0.00000 -0.00013 -0.00002 -0.00016 1.91773 A52 1.91596 0.00000 0.00005 -0.00001 0.00004 1.91600 A53 1.91524 0.00000 -0.00008 0.00000 -0.00008 1.91516 A54 1.84650 0.00000 0.00000 -0.00002 -0.00002 1.84649 A55 1.92852 0.00000 0.00005 0.00008 0.00013 1.92866 A56 1.91497 0.00000 0.00000 -0.00005 -0.00005 1.91492 A57 1.92638 0.00000 0.00000 -0.00003 -0.00003 1.92635 A58 1.91408 0.00000 -0.00001 -0.00002 -0.00003 1.91405 A59 1.92293 0.00000 -0.00002 0.00002 -0.00001 1.92292 A60 1.85562 0.00000 -0.00002 0.00000 -0.00003 1.85559 D1 -0.17814 0.00001 -0.00019 0.00002 -0.00017 -0.17832 D2 1.91710 0.00000 -0.00028 -0.00008 -0.00037 1.91674 D3 -2.29667 0.00000 -0.00034 -0.00004 -0.00038 -2.29705 D4 1.94289 0.00000 -0.00019 -0.00005 -0.00024 1.94265 D5 -2.24505 0.00000 -0.00029 -0.00015 -0.00043 -2.24548 D6 -0.17564 0.00000 -0.00034 -0.00010 -0.00044 -0.17608 D7 -2.32368 0.00000 -0.00019 -0.00003 -0.00022 -2.32390 D8 -0.22843 0.00000 -0.00029 -0.00013 -0.00041 -0.22885 D9 1.84098 0.00000 -0.00035 -0.00008 -0.00043 1.84055 D10 0.70569 0.00000 0.00000 -0.00003 -0.00003 0.70566 D11 2.85224 0.00000 -0.00001 -0.00003 -0.00004 2.85220 D12 -1.41796 0.00000 0.00000 0.00001 0.00001 -1.41795 D13 -1.40658 0.00000 0.00000 0.00001 0.00001 -1.40657 D14 0.73997 0.00000 -0.00001 0.00001 0.00000 0.73997 D15 2.75295 0.00000 0.00001 0.00005 0.00005 2.75300 D16 2.85594 0.00000 0.00000 0.00003 0.00003 2.85597 D17 -1.28069 0.00000 -0.00001 0.00003 0.00002 -1.28067 D18 0.73229 0.00000 0.00001 0.00007 0.00007 0.73237 D19 -0.91640 0.00000 0.00035 0.00001 0.00035 -0.91605 D20 1.64916 0.00000 0.00040 0.00002 0.00042 1.64958 D21 -2.99233 0.00000 0.00043 0.00003 0.00046 -2.99187 D22 -0.42677 0.00000 0.00048 0.00004 0.00052 -0.42624 D23 1.14129 0.00001 0.00046 0.00013 0.00059 1.14188 D24 -2.57633 0.00001 0.00052 0.00014 0.00065 -2.57568 D25 1.64413 -0.00001 -0.00008 -0.00003 -0.00011 1.64403 D26 -1.08975 -0.00001 -0.00013 -0.00012 -0.00025 -1.09000 D27 -0.88930 0.00000 -0.00011 -0.00004 -0.00014 -0.88944 D28 2.66001 -0.00001 -0.00016 -0.00013 -0.00029 2.65972 D29 -0.88511 0.00000 -0.00025 -0.00002 -0.00027 -0.88538 D30 1.18933 0.00000 -0.00039 -0.00008 -0.00047 1.18885 D31 -2.97590 0.00000 -0.00032 -0.00009 -0.00041 -2.97631 D32 1.85657 0.00000 -0.00021 0.00005 -0.00016 1.85641 D33 -2.35218 0.00000 -0.00036 0.00000 -0.00036 -2.35254 D34 -0.23421 0.00000 -0.00029 -0.00001 -0.00030 -0.23452 D35 2.54184 0.00001 0.00053 0.00031 0.00084 2.54268 D36 -0.61174 0.00001 0.00016 0.00033 0.00048 -0.61125 D37 -0.13264 0.00000 0.00045 0.00021 0.00066 -0.13199 D38 2.99697 0.00000 0.00007 0.00023 0.00030 2.99727 D39 -0.14583 -0.00001 0.00018 0.00000 0.00018 -0.14566 D40 -2.28692 0.00000 0.00019 -0.00001 0.00018 -2.28673 D41 1.98382 0.00000 0.00019 -0.00003 0.00016 1.98398 D42 -2.26302 0.00000 0.00027 0.00006 0.00033 -2.26268 D43 1.87908 0.00000 0.00029 0.00005 0.00034 1.87943 D44 -0.13337 0.00000 0.00029 0.00003 0.00032 -0.13305 D45 1.96446 0.00001 0.00030 0.00011 0.00041 1.96487 D46 -0.17663 0.00001 0.00032 0.00010 0.00042 -0.17621 D47 -2.18908 0.00001 0.00031 0.00008 0.00039 -2.18868 D48 0.80057 0.00000 -0.00005 0.00025 0.00020 0.80077 D49 2.95040 0.00000 -0.00020 0.00015 -0.00005 2.95035 D50 -1.30836 0.00000 -0.00020 0.00015 -0.00004 -1.30841 D51 2.93499 0.00000 -0.00001 0.00022 0.00021 2.93521 D52 -1.19836 0.00000 -0.00016 0.00012 -0.00004 -1.19840 D53 0.82606 0.00000 -0.00016 0.00013 -0.00003 0.82603 D54 -1.31373 0.00000 -0.00003 0.00021 0.00018 -1.31355 D55 0.83611 0.00000 -0.00018 0.00011 -0.00007 0.83603 D56 2.86053 0.00000 -0.00018 0.00011 -0.00007 2.86046 D57 -1.04576 0.00000 0.00005 0.00018 0.00023 -1.04553 D58 1.06686 0.00000 0.00007 0.00018 0.00025 1.06712 D59 3.10614 0.00000 0.00004 0.00013 0.00017 3.10631 D60 3.10639 0.00000 -0.00002 0.00023 0.00021 3.10660 D61 -1.06417 0.00000 0.00001 0.00023 0.00023 -1.06394 D62 0.97510 0.00000 -0.00002 0.00017 0.00015 0.97525 D63 1.06828 0.00000 0.00003 0.00019 0.00023 1.06851 D64 -3.10228 0.00000 0.00006 0.00019 0.00025 -3.10204 D65 -1.06301 0.00000 0.00003 0.00014 0.00017 -1.06284 D66 2.83402 0.00000 -0.00005 -0.00029 -0.00033 2.83368 D67 -0.29529 0.00000 0.00034 -0.00031 0.00003 -0.29526 D68 0.69106 0.00000 0.00007 -0.00017 -0.00009 0.69097 D69 -2.43825 0.00001 0.00046 -0.00018 0.00028 -2.43797 D70 -1.32229 0.00000 0.00005 -0.00022 -0.00017 -1.32246 D71 1.83158 0.00000 0.00043 -0.00024 0.00020 1.83178 D72 -3.10866 0.00000 -0.00028 -0.00011 -0.00038 -3.10904 D73 0.01077 0.00000 -0.00035 0.00001 -0.00033 0.01044 D74 0.02053 0.00000 -0.00066 -0.00009 -0.00075 0.01978 D75 3.13996 0.00000 -0.00073 0.00003 -0.00070 3.13925 D76 -0.26081 0.00000 0.00065 0.00052 0.00118 -0.25963 D77 1.86696 0.00000 0.00083 0.00054 0.00137 1.86832 D78 -2.40484 0.00000 0.00083 0.00048 0.00131 -2.40353 D79 2.90170 0.00001 0.00072 0.00041 0.00113 2.90283 D80 -1.25372 0.00000 0.00089 0.00043 0.00132 -1.25240 D81 0.75767 0.00000 0.00089 0.00037 0.00127 0.75894 D82 0.76103 0.00000 -0.00034 -0.00055 -0.00088 0.76015 D83 -1.35212 0.00000 -0.00037 -0.00052 -0.00089 -1.35301 D84 2.89435 0.00000 -0.00032 -0.00051 -0.00084 2.89351 D85 -1.35434 0.00000 -0.00057 -0.00054 -0.00111 -1.35545 D86 2.81569 0.00000 -0.00060 -0.00052 -0.00111 2.81458 D87 0.77898 0.00000 -0.00055 -0.00051 -0.00106 0.77792 D88 2.90653 0.00000 -0.00055 -0.00052 -0.00107 2.90547 D89 0.79338 0.00000 -0.00058 -0.00049 -0.00107 0.79231 D90 -1.24333 0.00000 -0.00053 -0.00049 -0.00102 -1.24435 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003388 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-5.409315D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392226 -0.452682 1.235675 2 6 0 1.906681 -1.657252 0.333171 3 6 0 1.690054 -0.963254 -0.965427 4 6 0 0.878063 0.140286 -0.838455 5 6 0 1.760208 1.342031 -0.654398 6 6 0 2.722373 0.892899 0.512597 7 1 0 1.594292 -0.257864 1.974658 8 1 0 2.669801 -2.447830 0.274512 9 1 0 2.348207 1.599369 -1.551173 10 1 0 2.748315 1.690679 1.273474 11 6 0 -2.577383 1.302296 0.449308 12 6 0 -1.043342 1.248158 0.421642 13 6 0 -0.513809 0.099466 -0.399207 14 6 0 -1.290860 -0.947549 -0.746408 15 6 0 -2.738807 -1.072426 -0.385694 16 6 0 -3.167605 -0.088418 0.713306 17 1 0 -2.916534 2.016236 1.221327 18 1 0 -0.645232 2.209974 0.037278 19 1 0 -3.346467 -0.902624 -1.300450 20 1 0 -2.825421 -0.458375 1.698769 21 1 0 1.001330 -2.110799 0.769621 22 1 0 3.286175 -0.769584 1.796713 23 1 0 3.741149 0.816876 0.092243 24 1 0 1.195732 2.248298 -0.378662 25 1 0 -0.648778 1.146537 1.454349 26 1 0 -2.953042 1.688361 -0.518183 27 1 0 -4.269629 -0.034489 0.767608 28 1 0 -2.959262 -2.110462 -0.065383 29 1 0 -0.894473 -1.769585 -1.341984 30 1 0 2.513364 -0.984227 -1.671527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581536 0.000000 3 C 2.366132 1.488261 0.000000 4 C 2.635586 2.379476 1.375955 0.000000 5 C 2.681942 3.161083 2.327230 1.502081 0.000000 6 C 1.562826 2.683434 2.587574 2.406916 1.577770 7 H 1.104875 2.179531 3.025037 2.930035 3.082065 8 H 2.231926 1.100366 2.168253 3.338767 4.006654 9 H 3.461123 3.788309 2.709852 2.190483 1.102802 10 H 2.173069 3.577872 3.629870 3.218976 2.194220 11 C 5.328727 5.373941 5.034403 3.866355 4.475985 12 C 3.919010 4.141482 3.779651 2.550886 3.004424 13 C 3.379755 3.079157 2.511372 1.460106 2.603890 14 C 4.211730 3.448687 2.988991 2.428186 3.815712 15 C 5.416680 4.737019 4.467977 3.841537 5.113016 16 C 5.596184 5.324859 5.213477 4.339089 5.310380 17 H 5.854801 6.127540 5.905922 4.707531 5.083779 18 H 4.213318 4.642764 4.065509 2.714949 2.649129 19 H 6.290228 5.552814 5.048016 4.375814 5.615513 20 H 5.238161 5.069019 5.267102 4.528983 5.459565 21 H 2.213853 1.102657 2.191254 2.769203 3.811267 22 H 1.101969 2.198389 3.196018 3.683880 3.577071 23 H 2.176880 3.089438 2.914535 3.085650 2.181143 24 H 3.366448 4.033048 3.301926 2.180834 1.102716 25 H 3.442823 3.955837 3.971986 2.932700 3.207529 26 H 6.019300 5.961111 5.365579 4.144451 4.727920 27 H 6.691359 6.400696 6.275655 5.395250 6.346325 28 H 5.751470 4.903228 4.872608 4.515370 5.877078 29 H 4.379606 3.265766 2.733449 2.653871 4.147561 30 H 2.957877 2.199965 1.084830 2.152383 2.648259 6 7 8 9 10 6 C 0.000000 7 H 2.175877 0.000000 8 H 3.349614 2.973746 0.000000 9 H 2.213198 4.055759 4.451558 0.000000 10 H 1.102752 2.370706 4.258092 2.854305 0.000000 11 C 5.315921 4.707830 6.451894 5.324623 5.403068 12 C 3.783529 3.411316 5.241127 3.939284 3.911280 13 C 3.454532 3.194840 4.132552 3.430433 3.996407 14 C 4.591120 4.025415 4.356600 4.514117 5.230211 15 C 5.873152 5.001052 5.619667 5.862981 6.363654 16 C 5.974538 4.929035 6.311472 6.196828 6.202990 17 H 5.793225 5.107503 7.213285 5.964732 5.674435 18 H 3.647106 3.854754 5.721964 3.443355 3.648837 19 H 6.583453 5.962646 6.408093 6.225122 7.106101 20 H 5.831891 4.432852 6.015306 6.446926 5.988810 21 H 3.471347 2.288468 1.772715 4.578811 4.213913 22 H 2.175012 1.776510 2.348089 4.207145 2.572152 23 H 1.104709 3.050827 3.440830 2.292029 1.773290 24 H 2.227573 3.460897 4.965192 1.767510 2.334739 25 H 3.509400 2.697114 5.032341 4.268505 3.445148 26 H 5.822852 5.538980 7.025156 5.401688 5.976246 27 H 7.057845 5.991030 7.363631 7.200139 7.244560 28 H 6.452535 5.322475 5.649398 6.643768 6.986963 29 H 4.858998 4.413543 3.972043 4.680661 5.664270 30 H 2.887505 3.829747 2.440016 2.591666 3.985394 11 12 13 14 15 11 C 0.000000 12 C 1.535245 0.000000 13 C 2.534781 1.507877 0.000000 14 C 2.854239 2.499347 1.349296 0.000000 15 C 2.522417 2.985214 2.514782 1.497417 0.000000 16 C 1.533670 2.526658 2.883682 2.528051 1.536209 17 H 1.104875 2.176761 3.474655 3.911371 3.486250 18 H 2.174133 1.109647 2.159175 3.316769 3.916135 19 H 2.918016 3.591079 3.136938 2.129436 1.111243 20 H 2.173163 2.778329 3.171157 2.927978 2.174752 21 H 4.955705 3.947704 2.923538 2.984231 4.049889 22 H 6.363136 4.970596 4.474057 5.239121 6.415218 23 H 6.347202 4.815170 4.342909 5.397930 6.766662 24 H 3.977040 2.579577 2.745984 4.065934 5.148577 25 H 2.180340 1.110176 2.133130 3.104963 3.560586 26 H 1.107341 2.173477 2.913521 3.124574 2.772254 27 H 2.179910 3.489098 3.935174 3.463956 2.179642 28 H 3.472413 3.897213 3.312924 2.144697 1.108476 29 H 3.934129 3.498473 2.127696 1.089760 2.191368 30 H 5.970078 4.692021 3.457885 3.915267 5.407998 16 17 18 19 20 16 C 0.000000 17 H 2.179609 0.000000 18 H 3.478791 2.568719 0.000000 19 H 2.179481 3.881231 4.332950 0.000000 20 H 1.106840 2.521895 3.825423 3.076388 0.000000 21 H 4.633920 5.708425 4.681514 4.964698 4.270579 22 H 6.579440 6.823889 5.237303 7.321342 6.120298 23 H 6.995438 6.858428 4.602617 7.424996 6.879464 24 H 5.068663 4.418658 1.887756 5.604424 5.273657 25 H 2.901508 2.439957 1.771722 4.366406 2.715374 26 H 2.172452 1.770517 2.430351 2.734946 3.088631 27 H 1.104679 2.498440 4.325188 2.425440 1.769881 28 H 2.176792 4.322856 4.902188 1.770365 2.420648 29 H 3.495379 4.999174 4.219169 2.601081 3.833277 30 H 6.226019 6.845084 4.806212 5.872136 6.335459 21 22 23 24 25 21 H 0.000000 22 H 2.841529 0.000000 23 H 4.066537 2.372567 0.000000 24 H 4.511992 4.267296 2.958018 0.000000 25 H 3.715097 4.390055 4.608196 2.824185 0.000000 26 H 5.632861 7.094228 6.778222 4.188713 3.081248 27 H 5.665164 7.660914 8.084152 6.032845 3.870013 28 H 4.047657 6.653633 7.313662 6.030000 4.272700 29 H 2.858212 5.322522 5.498707 4.630370 4.047668 30 H 3.084577 3.559776 2.803982 3.722482 4.930558 26 27 28 29 30 26 H 0.000000 27 H 2.520887 0.000000 28 H 3.825719 2.592412 0.000000 29 H 4.107767 4.341961 2.451380 0.000000 30 H 6.193104 7.270515 5.813583 3.512654 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 -2.404496 0.164558 1.263127 2 6 0 -1.951499 1.528559 0.603165 3 6 0 -1.718754 1.095121 -0.801428 4 6 0 -0.878315 0.008498 -0.879938 5 6 0 -1.728826 -1.228716 -0.926639 6 6 0 -2.700704 -1.030308 0.300328 7 1 0 -1.600787 -0.144315 1.955514 8 1 0 -2.734894 2.296327 0.690511 9 1 0 -2.311188 -1.329030 -1.857748 10 1 0 -2.704967 -1.956565 0.898734 11 6 0 2.607778 -1.284513 0.180242 12 6 0 1.072814 -1.265552 0.157805 13 6 0 0.512629 0.002267 -0.435927 14 6 0 1.261864 1.115301 -0.578764 15 6 0 2.706584 1.207727 -0.196010 16 6 0 3.162184 0.047100 0.701382 17 1 0 2.966332 -2.121143 0.806530 18 1 0 0.699198 -2.148546 -0.400810 19 1 0 3.317191 1.227428 -1.124252 20 1 0 2.811881 0.217573 1.737394 21 1 0 -1.057593 1.915688 1.119804 22 1 0 -3.305581 0.348039 1.870346 23 1 0 -3.721675 -0.903283 -0.101996 24 1 0 -1.140721 -2.155744 -0.823029 25 1 0 0.677155 -1.368772 1.189934 26 1 0 2.991986 -1.473302 -0.841006 27 1 0 4.265307 0.012281 0.748513 28 1 0 2.900546 2.172978 0.313293 29 1 0 0.843536 2.023663 -1.011727 30 1 0 -2.543288 1.226473 -1.494065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979903 0.6152038 0.5483707 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6322203639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futureREACTANToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 -0.000010 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669705882337E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0015 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 -0.000002823 -0.000006652 -0.000007898 2 6 -0.000010396 0.000012224 0.000014135 3 6 0.000011740 -0.000009825 -0.000011920 4 6 -0.000007786 0.000019511 0.000013278 5 6 -0.000017253 -0.000003630 0.000012083 6 6 0.000007677 -0.000003061 -0.000000351 7 1 -0.000001633 0.000000454 0.000002805 8 1 0.000008316 -0.000005482 -0.000001597 9 1 0.000005549 0.000002006 -0.000008116 10 1 -0.000002285 0.000000833 -0.000001228 11 6 -0.000003656 -0.000008536 -0.000002955 12 6 0.000007478 -0.000007170 0.000016028 13 6 0.000007750 0.000002364 -0.000006493 14 6 -0.000009024 -0.000005357 -0.000002532 15 6 -0.000000367 0.000005829 0.000005192 16 6 0.000001637 0.000002321 -0.000009319 17 1 -0.000001685 0.000001516 0.000005779 18 1 0.000002065 0.000008143 -0.000005843 19 1 0.000000972 -0.000000906 0.000000939 20 1 0.000000894 -0.000001462 0.000001376 21 1 0.000004769 0.000001443 -0.000002218 22 1 -0.000000886 -0.000000613 0.000000382 23 1 -0.000002269 0.000001614 -0.000001001 24 1 0.000008889 -0.000005499 -0.000002171 25 1 -0.000003452 0.000001259 -0.000007429 26 1 -0.000001314 0.000001030 -0.000000565 27 1 -0.000000721 -0.000000147 -0.000003385 28 1 0.000000320 0.000000477 0.000002322 29 1 0.000000011 -0.000002974 0.000001561 30 1 -0.000002516 0.000000290 -0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019511 RMS 0.000006293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012015 RMS 0.000002855 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 1 2 3 4 5 6 7 8 DE= -7.49D-08 DEPred=-5.41D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.23D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00107 0.00320 0.00334 0.00543 0.00870 Eigenvalues --- 0.01277 0.01533 0.01586 0.01706 0.01805 Eigenvalues --- 0.02446 0.02667 0.02897 0.03249 0.03694 Eigenvalues --- 0.04128 0.04190 0.04724 0.04860 0.04953 Eigenvalues --- 0.05011 0.05240 0.05471 0.05721 0.05924 Eigenvalues --- 0.06064 0.06812 0.07290 0.07425 0.07443 Eigenvalues --- 0.07935 0.07969 0.07985 0.08046 0.08991 Eigenvalues --- 0.09047 0.09458 0.09530 0.09582 0.10944 Eigenvalues --- 0.11808 0.12196 0.12526 0.13661 0.15969 Eigenvalues --- 0.16189 0.18641 0.19133 0.19680 0.22092 Eigenvalues --- 0.22625 0.23190 0.24440 0.25136 0.26025 Eigenvalues --- 0.26874 0.27992 0.28187 0.28473 0.30966 Eigenvalues --- 0.31726 0.32078 0.32420 0.32566 0.32730 Eigenvalues --- 0.32830 0.32881 0.32969 0.33077 0.33149 Eigenvalues --- 0.33169 0.33204 0.33303 0.33369 0.33395 Eigenvalues --- 0.33456 0.33491 0.33646 0.34855 0.35357 Eigenvalues --- 0.36094 0.40174 0.50389 0.56280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.36856987D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27833 -0.27975 -0.05939 0.07070 -0.00989 Iteration 1 RMS(Cart)= 0.00029339 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98867 -0.00001 -0.00003 -0.00002 -0.00005 2.98862 R2 2.95331 0.00000 -0.00002 0.00001 0.00000 2.95331 R3 2.08791 0.00000 0.00001 0.00001 0.00001 2.08793 R4 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 R5 2.81240 0.00000 0.00000 0.00003 0.00003 2.81243 R6 2.07939 0.00001 0.00002 0.00002 0.00004 2.07943 R7 2.08372 -0.00001 -0.00002 -0.00001 -0.00003 2.08369 R8 2.60018 0.00001 0.00000 0.00003 0.00004 2.60022 R9 2.05003 0.00000 -0.00001 0.00000 -0.00001 2.05002 R10 2.83852 -0.00001 -0.00003 0.00000 -0.00003 2.83849 R11 2.75920 0.00000 -0.00001 0.00001 0.00000 2.75920 R12 2.98155 0.00000 0.00001 -0.00001 0.00001 2.98156 R13 2.08399 0.00001 0.00003 0.00001 0.00004 2.08404 R14 2.08383 -0.00001 -0.00004 -0.00001 -0.00005 2.08379 R15 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 R16 2.08760 0.00000 0.00000 0.00000 -0.00001 2.08759 R17 2.90119 0.00001 -0.00001 0.00003 0.00003 2.90122 R18 2.89822 -0.00001 -0.00001 -0.00001 -0.00002 2.89819 R19 2.08791 0.00001 0.00000 0.00002 0.00002 2.08793 R20 2.09257 0.00000 0.00000 0.00000 0.00001 2.09258 R21 2.84947 0.00000 -0.00001 0.00002 0.00000 2.84948 R22 2.09693 0.00001 0.00002 0.00002 0.00004 2.09697 R23 2.09793 -0.00001 -0.00003 -0.00001 -0.00004 2.09789 R24 2.54980 0.00001 -0.00001 0.00002 0.00002 2.54982 R25 2.82971 0.00000 0.00000 -0.00001 -0.00001 2.82970 R26 2.05935 0.00000 0.00000 0.00000 0.00001 2.05936 R27 2.90302 -0.00001 0.00001 -0.00004 -0.00003 2.90298 R28 2.09995 0.00000 -0.00002 0.00000 -0.00001 2.09993 R29 2.09472 0.00000 0.00001 0.00000 0.00001 2.09473 R30 2.09162 0.00000 0.00001 0.00000 0.00001 2.09163 R31 2.08754 0.00000 -0.00001 0.00001 0.00000 2.08754 A1 2.04497 0.00000 -0.00001 -0.00001 -0.00001 2.04496 A2 1.86947 0.00000 0.00000 0.00001 0.00001 1.86948 A3 1.89711 0.00000 0.00001 -0.00001 0.00000 1.89711 A4 1.88620 0.00000 -0.00001 0.00002 0.00001 1.88621 A5 1.88787 0.00000 0.00000 0.00000 0.00001 1.88788 A6 1.87135 0.00000 0.00000 -0.00001 -0.00001 1.87134 A7 1.75936 0.00000 0.00003 0.00000 0.00003 1.75939 A8 1.94413 0.00000 -0.00003 0.00000 -0.00003 1.94410 A9 1.91716 0.00000 0.00003 -0.00001 0.00002 1.91718 A10 1.97085 0.00000 -0.00006 0.00001 -0.00005 1.97080 A11 2.00167 0.00000 0.00002 0.00000 0.00002 2.00170 A12 1.87025 0.00000 0.00000 0.00000 0.00001 1.87026 A13 1.95991 0.00000 -0.00003 0.00000 -0.00003 1.95989 A14 2.03583 0.00000 0.00000 0.00001 0.00001 2.03585 A15 2.12167 0.00000 0.00001 -0.00001 0.00000 2.12168 A16 1.88220 0.00000 0.00002 -0.00002 0.00000 1.88219 A17 2.17474 0.00000 0.00000 0.00002 0.00002 2.17476 A18 2.14759 0.00000 0.00003 0.00002 0.00005 2.14764 A19 1.79366 0.00000 -0.00002 0.00001 -0.00001 1.79365 A20 1.98251 0.00000 -0.00002 0.00000 -0.00002 1.98249 A21 1.96875 0.00000 0.00007 0.00001 0.00008 1.96884 A22 1.92063 0.00000 -0.00003 0.00000 -0.00003 1.92060 A23 1.94032 0.00000 0.00001 -0.00001 0.00000 1.94031 A24 1.85928 0.00000 -0.00002 0.00000 -0.00002 1.85926 A25 2.04708 0.00000 0.00000 -0.00001 -0.00002 2.04707 A26 1.88453 0.00000 0.00000 0.00001 0.00000 1.88454 A27 1.88769 0.00000 0.00001 0.00002 0.00004 1.88773 A28 1.89521 0.00000 -0.00001 -0.00002 -0.00003 1.89518 A29 1.87605 0.00000 -0.00001 0.00000 -0.00001 1.87604 A30 1.86569 0.00000 0.00002 0.00000 0.00002 1.86571 A31 1.93442 0.00000 0.00005 0.00000 0.00005 1.93447 A32 1.91994 0.00000 -0.00001 0.00000 -0.00001 1.91993 A33 1.91296 0.00000 -0.00001 0.00001 0.00000 1.91296 A34 1.92574 0.00000 -0.00002 -0.00002 -0.00004 1.92570 A35 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A36 1.85571 0.00000 0.00000 0.00001 0.00000 1.85571 A37 1.96880 0.00000 0.00001 -0.00002 -0.00001 1.96878 A38 1.91152 0.00000 -0.00005 0.00001 -0.00004 1.91148 A39 1.91941 0.00000 0.00001 0.00001 0.00002 1.91943 A40 1.92384 0.00000 -0.00005 0.00002 -0.00003 1.92380 A41 1.88793 0.00000 0.00005 -0.00001 0.00005 1.88798 A42 1.84839 0.00000 0.00002 0.00000 0.00002 1.84841 A43 2.06830 0.00000 -0.00001 0.00001 0.00000 2.06830 A44 2.08663 0.00000 -0.00001 0.00002 0.00001 2.08664 A45 2.12818 0.00000 0.00002 -0.00003 -0.00001 2.12817 A46 2.16469 0.00000 0.00000 0.00002 0.00002 2.16471 A47 2.11355 0.00000 0.00000 0.00000 0.00001 2.11355 A48 2.00476 0.00000 -0.00001 -0.00002 -0.00003 2.00473 A49 1.97015 0.00000 0.00001 0.00005 0.00006 1.97020 A50 1.89412 0.00000 0.00001 -0.00001 0.00001 1.89413 A51 1.91773 0.00000 -0.00002 -0.00001 -0.00003 1.91770 A52 1.91600 0.00000 0.00001 0.00000 0.00001 1.91601 A53 1.91516 0.00000 -0.00001 -0.00003 -0.00004 1.91512 A54 1.84649 0.00000 -0.00001 0.00001 0.00000 1.84649 A55 1.92866 0.00000 0.00004 0.00004 0.00007 1.92873 A56 1.91492 0.00000 -0.00001 0.00000 -0.00001 1.91491 A57 1.92635 0.00000 -0.00001 -0.00001 -0.00002 1.92634 A58 1.91405 0.00000 -0.00001 -0.00001 -0.00002 1.91403 A59 1.92292 0.00000 0.00000 -0.00003 -0.00004 1.92289 A60 1.85559 0.00000 0.00000 0.00001 0.00001 1.85560 D1 -0.17832 0.00000 -0.00003 -0.00007 -0.00010 -0.17842 D2 1.91674 0.00000 -0.00009 -0.00006 -0.00015 1.91659 D3 -2.29705 0.00000 -0.00008 -0.00006 -0.00015 -2.29720 D4 1.94265 0.00000 -0.00004 -0.00004 -0.00009 1.94256 D5 -2.24548 0.00000 -0.00011 -0.00004 -0.00014 -2.24562 D6 -0.17608 0.00000 -0.00010 -0.00004 -0.00014 -0.17622 D7 -2.32390 0.00000 -0.00004 -0.00006 -0.00010 -2.32400 D8 -0.22885 0.00000 -0.00010 -0.00005 -0.00015 -0.22900 D9 1.84055 0.00000 -0.00009 -0.00005 -0.00015 1.84040 D10 0.70566 0.00000 0.00000 0.00008 0.00007 0.70573 D11 2.85220 0.00000 -0.00002 0.00004 0.00002 2.85222 D12 -1.41795 0.00000 0.00000 0.00007 0.00007 -1.41788 D13 -1.40657 0.00000 0.00000 0.00006 0.00006 -1.40651 D14 0.73997 0.00000 -0.00002 0.00003 0.00001 0.73998 D15 2.75300 0.00000 0.00001 0.00005 0.00006 2.75306 D16 2.85597 0.00000 0.00001 0.00006 0.00007 2.85604 D17 -1.28067 0.00000 -0.00001 0.00003 0.00002 -1.28065 D18 0.73237 0.00000 0.00001 0.00005 0.00006 0.73243 D19 -0.91605 0.00000 0.00006 0.00003 0.00010 -0.91595 D20 1.64958 0.00000 0.00005 0.00003 0.00008 1.64965 D21 -2.99187 0.00000 0.00010 0.00003 0.00013 -2.99173 D22 -0.42624 0.00000 0.00009 0.00003 0.00012 -0.42613 D23 1.14188 0.00000 0.00013 0.00002 0.00015 1.14203 D24 -2.57568 0.00000 0.00012 0.00002 0.00013 -2.57555 D25 1.64403 0.00000 -0.00001 0.00000 -0.00001 1.64401 D26 -1.09000 0.00000 -0.00014 -0.00004 -0.00018 -1.09018 D27 -0.88944 0.00000 0.00001 -0.00001 0.00000 -0.88944 D28 2.65972 0.00000 -0.00013 -0.00004 -0.00017 2.65955 D29 -0.88538 0.00000 -0.00006 0.00000 -0.00006 -0.88544 D30 1.18885 0.00000 -0.00012 0.00000 -0.00012 1.18873 D31 -2.97631 0.00000 -0.00010 0.00001 -0.00009 -2.97640 D32 1.85641 0.00000 0.00006 0.00004 0.00010 1.85651 D33 -2.35254 0.00000 0.00000 0.00004 0.00004 -2.35250 D34 -0.23452 0.00000 0.00002 0.00004 0.00007 -0.23445 D35 2.54268 0.00000 0.00031 0.00016 0.00046 2.54315 D36 -0.61125 0.00000 0.00019 0.00020 0.00039 -0.61087 D37 -0.13199 0.00000 0.00016 0.00012 0.00028 -0.13171 D38 2.99727 0.00000 0.00004 0.00017 0.00020 2.99747 D39 -0.14566 0.00000 0.00004 -0.00002 0.00001 -0.14564 D40 -2.28673 0.00000 0.00005 -0.00001 0.00005 -2.28669 D41 1.98398 0.00000 0.00004 0.00000 0.00004 1.98402 D42 -2.26268 0.00000 0.00009 -0.00003 0.00006 -2.26262 D43 1.87943 0.00000 0.00010 -0.00001 0.00009 1.87952 D44 -0.13305 0.00000 0.00009 0.00000 0.00009 -0.13296 D45 1.96487 0.00000 0.00012 -0.00001 0.00011 1.96497 D46 -0.17621 0.00000 0.00014 0.00000 0.00014 -0.17607 D47 -2.18868 0.00000 0.00013 0.00001 0.00014 -2.18855 D48 0.80077 0.00000 -0.00011 0.00011 0.00001 0.80077 D49 2.95035 0.00000 -0.00020 0.00012 -0.00007 2.95028 D50 -1.30841 0.00000 -0.00019 0.00013 -0.00006 -1.30847 D51 2.93521 0.00000 -0.00011 0.00009 -0.00002 2.93519 D52 -1.19840 0.00000 -0.00020 0.00010 -0.00010 -1.19849 D53 0.82603 0.00000 -0.00020 0.00011 -0.00009 0.82594 D54 -1.31355 0.00000 -0.00013 0.00011 -0.00003 -1.31357 D55 0.83603 0.00000 -0.00022 0.00012 -0.00010 0.83593 D56 2.86046 0.00000 -0.00022 0.00013 -0.00009 2.86037 D57 -1.04553 0.00000 0.00011 0.00006 0.00017 -1.04535 D58 1.06712 0.00000 0.00012 0.00007 0.00019 1.06730 D59 3.10631 0.00000 0.00010 0.00008 0.00018 3.10649 D60 3.10660 0.00000 0.00011 0.00007 0.00018 3.10678 D61 -1.06394 0.00000 0.00012 0.00008 0.00019 -1.06375 D62 0.97525 0.00000 0.00010 0.00009 0.00019 0.97544 D63 1.06851 0.00000 0.00013 0.00008 0.00020 1.06871 D64 -3.10204 0.00000 0.00013 0.00009 0.00022 -3.10182 D65 -1.06284 0.00000 0.00011 0.00010 0.00021 -1.06263 D66 2.83368 0.00000 -0.00002 -0.00013 -0.00015 2.83354 D67 -0.29526 0.00000 0.00011 -0.00017 -0.00007 -0.29533 D68 0.69097 0.00000 0.00007 -0.00013 -0.00006 0.69090 D69 -2.43797 0.00000 0.00019 -0.00018 0.00001 -2.43796 D70 -1.32246 0.00000 0.00004 -0.00014 -0.00010 -1.32256 D71 1.83178 0.00000 0.00017 -0.00018 -0.00002 1.83176 D72 -3.10904 0.00000 0.00002 0.00000 0.00002 -3.10901 D73 0.01044 0.00000 0.00001 0.00005 0.00007 0.01051 D74 0.01978 0.00000 -0.00010 0.00004 -0.00006 0.01972 D75 3.13925 0.00000 -0.00011 0.00010 -0.00001 3.13924 D76 -0.25963 0.00000 0.00011 0.00014 0.00025 -0.25939 D77 1.86832 0.00000 0.00014 0.00016 0.00030 1.86862 D78 -2.40353 0.00000 0.00013 0.00016 0.00029 -2.40324 D79 2.90283 0.00000 0.00012 0.00009 0.00021 2.90304 D80 -1.25240 0.00000 0.00015 0.00011 0.00026 -1.25214 D81 0.75894 0.00000 0.00014 0.00011 0.00024 0.75918 D82 0.76015 0.00000 -0.00011 -0.00018 -0.00029 0.75985 D83 -1.35301 0.00000 -0.00011 -0.00020 -0.00031 -1.35333 D84 2.89351 0.00000 -0.00010 -0.00019 -0.00029 2.89322 D85 -1.35545 0.00000 -0.00014 -0.00020 -0.00034 -1.35579 D86 2.81458 0.00000 -0.00015 -0.00022 -0.00036 2.81422 D87 0.77792 0.00000 -0.00014 -0.00020 -0.00034 0.77758 D88 2.90547 0.00000 -0.00014 -0.00019 -0.00032 2.90514 D89 0.79231 0.00000 -0.00014 -0.00021 -0.00034 0.79196 D90 -1.24435 0.00000 -0.00013 -0.00019 -0.00032 -1.24467 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-8.435452D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5815 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5628 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1049 -DE/DX = 0.0 ! ! R4 R(1,22) 1.102 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4883 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1004 -DE/DX = 0.0 ! ! R7 R(2,21) 1.1027 -DE/DX = 0.0 ! ! R8 R(3,4) 1.376 -DE/DX = 0.0 ! ! R9 R(3,30) 1.0848 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5021 -DE/DX = 0.0 ! ! R11 R(4,13) 1.4601 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5778 -DE/DX = 0.0 ! ! R13 R(5,9) 1.1028 -DE/DX = 0.0 ! ! R14 R(5,24) 1.1027 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1028 -DE/DX = 0.0 ! ! R16 R(6,23) 1.1047 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5352 -DE/DX = 0.0 ! ! R18 R(11,16) 1.5337 -DE/DX = 0.0 ! ! R19 R(11,17) 1.1049 -DE/DX = 0.0 ! ! R20 R(11,26) 1.1073 -DE/DX = 0.0 ! ! R21 R(12,13) 1.5079 -DE/DX = 0.0 ! ! R22 R(12,18) 1.1096 -DE/DX = 0.0 ! ! R23 R(12,25) 1.1102 -DE/DX = 0.0 ! ! R24 R(13,14) 1.3493 -DE/DX = 0.0 ! ! R25 R(14,15) 1.4974 -DE/DX = 0.0 ! ! R26 R(14,29) 1.0898 -DE/DX = 0.0 ! ! R27 R(15,16) 1.5362 -DE/DX = 0.0 ! ! R28 R(15,19) 1.1112 -DE/DX = 0.0 ! ! R29 R(15,28) 1.1085 -DE/DX = 0.0 ! ! R30 R(16,20) 1.1068 -DE/DX = 0.0 ! ! R31 R(16,27) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1681 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.1126 -DE/DX = 0.0 ! ! A3 A(2,1,22) 108.6964 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.0714 -DE/DX = 0.0 ! ! A5 A(6,1,22) 108.167 -DE/DX = 0.0 ! ! A6 A(7,1,22) 107.2205 -DE/DX = 0.0 ! ! A7 A(1,2,3) 100.8038 -DE/DX = 0.0 ! ! A8 A(1,2,8) 111.3905 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.8453 -DE/DX = 0.0 ! ! A10 A(3,2,8) 112.9211 -DE/DX = 0.0 ! ! A11 A(3,2,21) 114.6875 -DE/DX = 0.0 ! ! A12 A(8,2,21) 107.1574 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2947 -DE/DX = 0.0 ! ! A14 A(2,3,30) 116.6446 -DE/DX = 0.0 ! ! A15 A(4,3,30) 121.563 -DE/DX = 0.0 ! ! A16 A(3,4,5) 107.8419 -DE/DX = 0.0 ! ! A17 A(3,4,13) 124.6032 -DE/DX = 0.0 ! ! A18 A(5,4,13) 123.048 -DE/DX = 0.0 ! ! A19 A(4,5,6) 102.7694 -DE/DX = 0.0 ! ! A20 A(4,5,9) 113.5894 -DE/DX = 0.0 ! ! A21 A(4,5,24) 112.8013 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.044 -DE/DX = 0.0 ! ! A23 A(6,5,24) 111.1719 -DE/DX = 0.0 ! ! A24 A(9,5,24) 106.5286 -DE/DX = 0.0 ! ! A25 A(1,6,5) 117.2892 -DE/DX = 0.0 ! ! A26 A(1,6,10) 107.9758 -DE/DX = 0.0 ! ! A27 A(1,6,23) 108.1568 -DE/DX = 0.0 ! ! A28 A(5,6,10) 108.5874 -DE/DX = 0.0 ! ! A29 A(5,6,23) 107.4897 -DE/DX = 0.0 ! ! A30 A(10,6,23) 106.896 -DE/DX = 0.0 ! ! A31 A(12,11,16) 110.8343 -DE/DX = 0.0 ! ! A32 A(12,11,17) 110.0046 -DE/DX = 0.0 ! ! A33 A(12,11,26) 109.6047 -DE/DX = 0.0 ! ! A34 A(16,11,17) 110.3365 -DE/DX = 0.0 ! ! A35 A(16,11,26) 109.6324 -DE/DX = 0.0 ! ! A36 A(17,11,26) 106.3244 -DE/DX = 0.0 ! ! A37 A(11,12,13) 112.8038 -DE/DX = 0.0 ! ! A38 A(11,12,18) 109.5219 -DE/DX = 0.0 ! ! A39 A(11,12,25) 109.9739 -DE/DX = 0.0 ! ! A40 A(13,12,18) 110.2276 -DE/DX = 0.0 ! ! A41 A(13,12,25) 108.1704 -DE/DX = 0.0 ! ! A42 A(18,12,25) 105.905 -DE/DX = 0.0 ! ! A43 A(4,13,12) 118.505 -DE/DX = 0.0 ! ! A44 A(4,13,14) 119.5554 -DE/DX = 0.0 ! ! A45 A(12,13,14) 121.9357 -DE/DX = 0.0 ! ! A46 A(13,14,15) 124.0277 -DE/DX = 0.0 ! ! A47 A(13,14,29) 121.0973 -DE/DX = 0.0 ! ! A48 A(15,14,29) 114.864 -DE/DX = 0.0 ! ! A49 A(14,15,16) 112.8811 -DE/DX = 0.0 ! ! A50 A(14,15,19) 108.5253 -DE/DX = 0.0 ! ! A51 A(14,15,28) 109.8778 -DE/DX = 0.0 ! ! A52 A(16,15,19) 109.7789 -DE/DX = 0.0 ! ! A53 A(16,15,28) 109.7307 -DE/DX = 0.0 ! ! A54 A(19,15,28) 105.7958 -DE/DX = 0.0 ! ! A55 A(11,16,15) 110.5039 -DE/DX = 0.0 ! ! A56 A(11,16,20) 109.7169 -DE/DX = 0.0 ! ! A57 A(11,16,27) 110.3718 -DE/DX = 0.0 ! ! A58 A(15,16,20) 109.6671 -DE/DX = 0.0 ! ! A59 A(15,16,27) 110.1753 -DE/DX = 0.0 ! ! A60 A(20,16,27) 106.3177 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.2169 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 109.821 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -131.6112 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 111.3057 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -128.6564 -DE/DX = 0.0 ! ! D6 D(7,1,2,21) -10.0886 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -133.1499 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) -13.112 -DE/DX = 0.0 ! ! D9 D(22,1,2,21) 105.4558 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 40.4312 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 163.4191 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -81.2424 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -80.5908 -DE/DX = 0.0 ! ! D14 D(7,1,6,10) 42.3971 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 157.7356 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 163.6352 -DE/DX = 0.0 ! ! D17 D(22,1,6,10) -73.3769 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 41.9616 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -52.4857 -DE/DX = 0.0 ! ! D20 D(1,2,3,30) 94.5137 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) -171.4214 -DE/DX = 0.0 ! ! D22 D(8,2,3,30) -24.422 -DE/DX = 0.0 ! ! D23 D(21,2,3,4) 65.4251 -DE/DX = 0.0 ! ! D24 D(21,2,3,30) -147.5756 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 94.1958 -DE/DX = 0.0 ! ! D26 D(2,3,4,13) -62.4523 -DE/DX = 0.0 ! ! D27 D(30,3,4,5) -50.9613 -DE/DX = 0.0 ! ! D28 D(30,3,4,13) 152.3907 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -50.7287 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 68.1162 -DE/DX = 0.0 ! ! D31 D(3,4,5,24) -170.5299 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 106.3645 -DE/DX = 0.0 ! ! D33 D(13,4,5,9) -134.7905 -DE/DX = 0.0 ! ! D34 D(13,4,5,24) -13.4367 -DE/DX = 0.0 ! ! D35 D(3,4,13,12) 145.6851 -DE/DX = 0.0 ! ! D36 D(3,4,13,14) -35.0221 -DE/DX = 0.0 ! ! D37 D(5,4,13,12) -7.5622 -DE/DX = 0.0 ! ! D38 D(5,4,13,14) 171.7306 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -8.3455 -DE/DX = 0.0 ! ! D40 D(4,5,6,10) -131.0202 -DE/DX = 0.0 ! ! D41 D(4,5,6,23) 113.6734 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) -129.6422 -DE/DX = 0.0 ! ! D43 D(9,5,6,10) 107.6831 -DE/DX = 0.0 ! ! D44 D(9,5,6,23) -7.6232 -DE/DX = 0.0 ! ! D45 D(24,5,6,1) 112.5787 -DE/DX = 0.0 ! ! D46 D(24,5,6,10) -10.096 -DE/DX = 0.0 ! ! D47 D(24,5,6,23) -125.4024 -DE/DX = 0.0 ! ! D48 D(16,11,12,13) 45.8807 -DE/DX = 0.0 ! ! D49 D(16,11,12,18) 169.0427 -DE/DX = 0.0 ! ! D50 D(16,11,12,25) -74.9663 -DE/DX = 0.0 ! ! D51 D(17,11,12,13) 168.1749 -DE/DX = 0.0 ! ! D52 D(17,11,12,18) -68.663 -DE/DX = 0.0 ! ! D53 D(17,11,12,25) 47.328 -DE/DX = 0.0 ! ! D54 D(26,11,12,13) -75.2608 -DE/DX = 0.0 ! ! D55 D(26,11,12,18) 47.9012 -DE/DX = 0.0 ! ! D56 D(26,11,12,25) 163.8922 -DE/DX = 0.0 ! ! D57 D(12,11,16,15) -59.9043 -DE/DX = 0.0 ! ! D58 D(12,11,16,20) 61.1412 -DE/DX = 0.0 ! ! D59 D(12,11,16,27) 177.9783 -DE/DX = 0.0 ! ! D60 D(17,11,16,15) 177.9951 -DE/DX = 0.0 ! ! D61 D(17,11,16,20) -60.9594 -DE/DX = 0.0 ! ! D62 D(17,11,16,27) 55.8778 -DE/DX = 0.0 ! ! D63 D(26,11,16,15) 61.2209 -DE/DX = 0.0 ! ! D64 D(26,11,16,20) -177.7336 -DE/DX = 0.0 ! ! D65 D(26,11,16,27) -60.8965 -DE/DX = 0.0 ! ! D66 D(11,12,13,4) 162.3581 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) -16.917 -DE/DX = 0.0 ! ! D68 D(18,12,13,4) 39.5895 -DE/DX = 0.0 ! ! D69 D(18,12,13,14) -139.6857 -DE/DX = 0.0 ! ! D70 D(25,12,13,4) -75.7716 -DE/DX = 0.0 ! ! D71 D(25,12,13,14) 104.9532 -DE/DX = 0.0 ! ! D72 D(4,13,14,15) -178.1346 -DE/DX = 0.0 ! ! D73 D(4,13,14,29) 0.5983 -DE/DX = 0.0 ! ! D74 D(12,13,14,15) 1.1331 -DE/DX = 0.0 ! ! D75 D(12,13,14,29) 179.866 -DE/DX = 0.0 ! ! D76 D(13,14,15,16) -14.8759 -DE/DX = 0.0 ! ! D77 D(13,14,15,19) 107.0471 -DE/DX = 0.0 ! ! D78 D(13,14,15,28) -137.7119 -DE/DX = 0.0 ! ! D79 D(29,14,15,16) 166.3199 -DE/DX = 0.0 ! ! D80 D(29,14,15,19) -71.7571 -DE/DX = 0.0 ! ! D81 D(29,14,15,28) 43.4839 -DE/DX = 0.0 ! ! D82 D(14,15,16,11) 43.5531 -DE/DX = 0.0 ! ! D83 D(14,15,16,20) -77.522 -DE/DX = 0.0 ! ! D84 D(14,15,16,27) 165.7859 -DE/DX = 0.0 ! ! D85 D(19,15,16,11) -77.6613 -DE/DX = 0.0 ! ! D86 D(19,15,16,20) 161.2636 -DE/DX = 0.0 ! ! D87 D(19,15,16,27) 44.5714 -DE/DX = 0.0 ! ! D88 D(28,15,16,11) 166.471 -DE/DX = 0.0 ! ! D89 D(28,15,16,20) 45.3959 -DE/DX = 0.0 ! ! D90 D(28,15,16,27) -71.2963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392226 -0.452682 1.235675 2 6 0 1.906681 -1.657252 0.333171 3 6 0 1.690054 -0.963254 -0.965427 4 6 0 0.878063 0.140286 -0.838455 5 6 0 1.760208 1.342031 -0.654398 6 6 0 2.722373 0.892899 0.512597 7 1 0 1.594292 -0.257864 1.974658 8 1 0 2.669801 -2.447830 0.274512 9 1 0 2.348207 1.599369 -1.551173 10 1 0 2.748315 1.690679 1.273474 11 6 0 -2.577383 1.302296 0.449308 12 6 0 -1.043342 1.248158 0.421642 13 6 0 -0.513809 0.099466 -0.399207 14 6 0 -1.290860 -0.947549 -0.746408 15 6 0 -2.738807 -1.072426 -0.385694 16 6 0 -3.167605 -0.088418 0.713306 17 1 0 -2.916534 2.016236 1.221327 18 1 0 -0.645232 2.209974 0.037278 19 1 0 -3.346467 -0.902624 -1.300450 20 1 0 -2.825421 -0.458375 1.698769 21 1 0 1.001330 -2.110799 0.769621 22 1 0 3.286175 -0.769584 1.796713 23 1 0 3.741149 0.816876 0.092243 24 1 0 1.195732 2.248298 -0.378662 25 1 0 -0.648778 1.146537 1.454349 26 1 0 -2.953042 1.688361 -0.518183 27 1 0 -4.269629 -0.034489 0.767608 28 1 0 -2.959262 -2.110462 -0.065383 29 1 0 -0.894473 -1.769585 -1.341984 30 1 0 2.513364 -0.984227 -1.671527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581536 0.000000 3 C 2.366132 1.488261 0.000000 4 C 2.635586 2.379476 1.375955 0.000000 5 C 2.681942 3.161083 2.327230 1.502081 0.000000 6 C 1.562826 2.683434 2.587574 2.406916 1.577770 7 H 1.104875 2.179531 3.025037 2.930035 3.082065 8 H 2.231926 1.100366 2.168253 3.338767 4.006654 9 H 3.461123 3.788309 2.709852 2.190483 1.102802 10 H 2.173069 3.577872 3.629870 3.218976 2.194220 11 C 5.328727 5.373941 5.034403 3.866355 4.475985 12 C 3.919010 4.141482 3.779651 2.550886 3.004424 13 C 3.379755 3.079157 2.511372 1.460106 2.603890 14 C 4.211730 3.448687 2.988991 2.428186 3.815712 15 C 5.416680 4.737019 4.467977 3.841537 5.113016 16 C 5.596184 5.324859 5.213477 4.339089 5.310380 17 H 5.854801 6.127540 5.905922 4.707531 5.083779 18 H 4.213318 4.642764 4.065509 2.714949 2.649129 19 H 6.290228 5.552814 5.048016 4.375814 5.615513 20 H 5.238161 5.069019 5.267102 4.528983 5.459565 21 H 2.213853 1.102657 2.191254 2.769203 3.811267 22 H 1.101969 2.198389 3.196018 3.683880 3.577071 23 H 2.176880 3.089438 2.914535 3.085650 2.181143 24 H 3.366448 4.033048 3.301926 2.180834 1.102716 25 H 3.442823 3.955837 3.971986 2.932700 3.207529 26 H 6.019300 5.961111 5.365579 4.144451 4.727920 27 H 6.691359 6.400696 6.275655 5.395250 6.346325 28 H 5.751470 4.903228 4.872608 4.515370 5.877078 29 H 4.379606 3.265766 2.733449 2.653871 4.147561 30 H 2.957877 2.199965 1.084830 2.152383 2.648259 6 7 8 9 10 6 C 0.000000 7 H 2.175877 0.000000 8 H 3.349614 2.973746 0.000000 9 H 2.213198 4.055759 4.451558 0.000000 10 H 1.102752 2.370706 4.258092 2.854305 0.000000 11 C 5.315921 4.707830 6.451894 5.324623 5.403068 12 C 3.783529 3.411316 5.241127 3.939284 3.911280 13 C 3.454532 3.194840 4.132552 3.430433 3.996407 14 C 4.591120 4.025415 4.356600 4.514117 5.230211 15 C 5.873152 5.001052 5.619667 5.862981 6.363654 16 C 5.974538 4.929035 6.311472 6.196828 6.202990 17 H 5.793225 5.107503 7.213285 5.964732 5.674435 18 H 3.647106 3.854754 5.721964 3.443355 3.648837 19 H 6.583453 5.962646 6.408093 6.225122 7.106101 20 H 5.831891 4.432852 6.015306 6.446926 5.988810 21 H 3.471347 2.288468 1.772715 4.578811 4.213913 22 H 2.175012 1.776510 2.348089 4.207145 2.572152 23 H 1.104709 3.050827 3.440830 2.292029 1.773290 24 H 2.227573 3.460897 4.965192 1.767510 2.334739 25 H 3.509400 2.697114 5.032341 4.268505 3.445148 26 H 5.822852 5.538980 7.025156 5.401688 5.976246 27 H 7.057845 5.991030 7.363631 7.200139 7.244560 28 H 6.452535 5.322475 5.649398 6.643768 6.986963 29 H 4.858998 4.413543 3.972043 4.680661 5.664270 30 H 2.887505 3.829747 2.440016 2.591666 3.985394 11 12 13 14 15 11 C 0.000000 12 C 1.535245 0.000000 13 C 2.534781 1.507877 0.000000 14 C 2.854239 2.499347 1.349296 0.000000 15 C 2.522417 2.985214 2.514782 1.497417 0.000000 16 C 1.533670 2.526658 2.883682 2.528051 1.536209 17 H 1.104875 2.176761 3.474655 3.911371 3.486250 18 H 2.174133 1.109647 2.159175 3.316769 3.916135 19 H 2.918016 3.591079 3.136938 2.129436 1.111243 20 H 2.173163 2.778329 3.171157 2.927978 2.174752 21 H 4.955705 3.947704 2.923538 2.984231 4.049889 22 H 6.363136 4.970596 4.474057 5.239121 6.415218 23 H 6.347202 4.815170 4.342909 5.397930 6.766662 24 H 3.977040 2.579577 2.745984 4.065934 5.148577 25 H 2.180340 1.110176 2.133130 3.104963 3.560586 26 H 1.107341 2.173477 2.913521 3.124574 2.772254 27 H 2.179910 3.489098 3.935174 3.463956 2.179642 28 H 3.472413 3.897213 3.312924 2.144697 1.108476 29 H 3.934129 3.498473 2.127696 1.089760 2.191368 30 H 5.970078 4.692021 3.457885 3.915267 5.407998 16 17 18 19 20 16 C 0.000000 17 H 2.179609 0.000000 18 H 3.478791 2.568719 0.000000 19 H 2.179481 3.881231 4.332950 0.000000 20 H 1.106840 2.521895 3.825423 3.076388 0.000000 21 H 4.633920 5.708425 4.681514 4.964698 4.270579 22 H 6.579440 6.823889 5.237303 7.321342 6.120298 23 H 6.995438 6.858428 4.602617 7.424996 6.879464 24 H 5.068663 4.418658 1.887756 5.604424 5.273657 25 H 2.901508 2.439957 1.771722 4.366406 2.715374 26 H 2.172452 1.770517 2.430351 2.734946 3.088631 27 H 1.104679 2.498440 4.325188 2.425440 1.769881 28 H 2.176792 4.322856 4.902188 1.770365 2.420648 29 H 3.495379 4.999174 4.219169 2.601081 3.833277 30 H 6.226019 6.845084 4.806212 5.872136 6.335459 21 22 23 24 25 21 H 0.000000 22 H 2.841529 0.000000 23 H 4.066537 2.372567 0.000000 24 H 4.511992 4.267296 2.958018 0.000000 25 H 3.715097 4.390055 4.608196 2.824185 0.000000 26 H 5.632861 7.094228 6.778222 4.188713 3.081248 27 H 5.665164 7.660914 8.084152 6.032845 3.870013 28 H 4.047657 6.653633 7.313662 6.030000 4.272700 29 H 2.858212 5.322522 5.498707 4.630370 4.047668 30 H 3.084577 3.559776 2.803982 3.722482 4.930558 26 27 28 29 30 26 H 0.000000 27 H 2.520887 0.000000 28 H 3.825719 2.592412 0.000000 29 H 4.107767 4.341961 2.451380 0.000000 30 H 6.193104 7.270515 5.813583 3.512654 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 -2.404496 0.164558 1.263127 2 6 0 -1.951499 1.528559 0.603165 3 6 0 -1.718754 1.095121 -0.801428 4 6 0 -0.878315 0.008498 -0.879938 5 6 0 -1.728826 -1.228716 -0.926639 6 6 0 -2.700704 -1.030308 0.300328 7 1 0 -1.600787 -0.144315 1.955514 8 1 0 -2.734894 2.296327 0.690511 9 1 0 -2.311188 -1.329030 -1.857748 10 1 0 -2.704967 -1.956565 0.898734 11 6 0 2.607778 -1.284513 0.180242 12 6 0 1.072814 -1.265552 0.157805 13 6 0 0.512629 0.002267 -0.435927 14 6 0 1.261864 1.115301 -0.578764 15 6 0 2.706584 1.207727 -0.196010 16 6 0 3.162184 0.047100 0.701382 17 1 0 2.966332 -2.121143 0.806530 18 1 0 0.699198 -2.148546 -0.400810 19 1 0 3.317191 1.227428 -1.124252 20 1 0 2.811881 0.217573 1.737394 21 1 0 -1.057593 1.915688 1.119804 22 1 0 -3.305581 0.348039 1.870346 23 1 0 -3.721675 -0.903283 -0.101996 24 1 0 -1.140721 -2.155744 -0.823029 25 1 0 0.677155 -1.368772 1.189934 26 1 0 2.991986 -1.473302 -0.841006 27 1 0 4.265307 0.012281 0.748513 28 1 0 2.900546 2.172978 0.313293 29 1 0 0.843536 2.023663 -1.011727 30 1 0 -2.543288 1.226473 -1.494065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979903 0.6152038 0.5483707 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 Alpha occ. eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 Alpha occ. eigenvalues -- -0.66642 -0.63148 -0.59457 -0.57734 -0.55348 Alpha occ. eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 Alpha occ. eigenvalues -- -0.47833 -0.47704 -0.46846 -0.46280 -0.44493 Alpha occ. eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40973 -0.40589 Alpha occ. eigenvalues -- -0.39602 -0.35393 -0.28276 Alpha virt. eigenvalues -- 0.00779 0.07587 0.14205 0.14539 0.14955 Alpha virt. eigenvalues -- 0.15424 0.15581 0.16830 0.17242 0.17833 Alpha virt. eigenvalues -- 0.18252 0.18867 0.19758 0.20397 0.20679 Alpha virt. eigenvalues -- 0.21190 0.21422 0.21840 0.22376 0.22563 Alpha virt. eigenvalues -- 0.22757 0.23053 0.23202 0.23451 0.23703 Alpha virt. eigenvalues -- 0.23982 0.24053 0.24104 0.24167 0.24450 Alpha virt. eigenvalues -- 0.24584 0.25044 0.25265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 1 1 C 1S 0.27571 -0.17296 0.30646 -0.10635 -0.12745 2 1PX 0.02566 -0.00616 -0.00245 0.03737 -0.03363 3 1PY 0.00233 -0.00223 0.06367 0.10056 -0.12955 4 1PZ -0.07780 0.04407 -0.00748 0.00940 -0.02168 5 2 C 1S 0.27775 -0.16348 0.32625 0.15007 -0.32382 6 1PX 0.00967 0.00843 -0.03606 0.04184 0.00254 7 1PY -0.08822 0.04862 -0.03603 0.01734 0.00219 8 1PZ -0.04792 0.02263 0.02438 -0.05326 -0.00468 9 3 C 1S 0.32770 -0.16851 0.07635 0.19702 -0.11016 10 1PX 0.03414 0.01394 -0.07859 0.06919 0.01927 11 1PY -0.10180 0.04141 0.08576 0.00415 -0.07947 12 1PZ 0.07425 -0.04044 0.10014 0.03509 -0.10340 13 4 C 1S 0.38760 -0.10013 -0.26296 0.16595 0.07038 14 1PX -0.05849 0.12110 -0.09008 0.10387 -0.06998 15 1PY 0.01204 -0.01121 0.09580 0.15390 -0.09569 16 1PZ 0.06186 -0.00621 0.00031 0.02668 -0.04306 17 5 C 1S 0.31052 -0.14311 -0.23314 -0.23311 0.32963 18 1PX 0.01275 0.02633 -0.07795 0.06220 -0.04599 19 1PY 0.08738 -0.04374 -0.01315 0.04823 -0.00400 20 1PZ 0.05321 -0.02622 0.02024 -0.04628 0.01787 21 6 C 1S 0.28292 -0.17246 0.06099 -0.30552 0.23980 22 1PX 0.05882 -0.02287 -0.04016 -0.00996 0.02374 23 1PY 0.05422 -0.03425 0.07174 0.02739 -0.06625 24 1PZ -0.02567 0.00910 0.09207 0.01639 -0.08526 25 7 H 1S 0.11671 -0.06664 0.12440 -0.04658 -0.06116 26 8 H 1S 0.09551 -0.06151 0.15067 0.05734 -0.14839 27 9 H 1S 0.11662 -0.06015 -0.09276 -0.10445 0.15549 28 10 H 1S 0.10487 -0.06372 0.02269 -0.14850 0.11450 29 11 C 1S 0.13646 0.35494 0.03100 -0.31274 -0.23905 30 1PX -0.03253 -0.03667 0.10094 0.00610 0.08688 31 1PY 0.02860 0.08110 0.06572 0.00968 0.06205 32 1PZ 0.00056 0.01092 0.02419 -0.02456 0.00034 33 12 C 1S 0.19638 0.29375 -0.26741 -0.17559 -0.31269 34 1PX -0.01160 0.07965 0.08207 -0.08676 -0.04554 35 1PY 0.04464 0.05799 -0.02590 0.08510 0.01942 36 1PZ -0.01990 -0.00983 0.04241 -0.03307 -0.00937 37 13 C 1S 0.28300 0.22975 -0.31216 0.28705 -0.07571 38 1PX -0.04409 0.13584 0.06733 -0.01177 -0.00645 39 1PY 0.00482 0.00094 0.07805 0.19138 0.09932 40 1PZ -0.00003 0.02972 0.01194 -0.05563 -0.04718 41 14 C 1S 0.17577 0.27525 -0.00117 0.38617 0.17688 42 1PX -0.03246 0.06324 0.13999 -0.06960 0.10808 43 1PY -0.06089 -0.07620 0.08817 -0.03660 0.05912 44 1PZ 0.01566 0.04011 0.02056 -0.00562 0.00691 45 15 C 1S 0.11400 0.33412 0.28731 0.13421 0.34905 46 1PX -0.02705 -0.03571 0.03871 -0.10107 -0.00934 47 1PY -0.03102 -0.07993 -0.02028 0.04786 0.02439 48 1PZ 0.00587 0.02520 0.03268 -0.04957 -0.00208 49 16 C 1S 0.11883 0.36329 0.27018 -0.16759 0.10843 50 1PX -0.03020 -0.06501 0.01062 -0.00492 0.01691 51 1PY -0.00731 -0.01254 0.05489 0.10294 0.14091 52 1PZ -0.02265 -0.06221 -0.02989 -0.01008 -0.03051 53 17 H 1S 0.04920 0.13245 0.01215 -0.15267 -0.11866 54 18 H 1S 0.08876 0.09980 -0.14444 -0.09726 -0.12996 55 19 H 1S 0.04386 0.13306 0.12595 0.05335 0.15491 56 20 H 1S 0.05037 0.14941 0.10961 -0.07194 0.04139 57 21 H 1S 0.10976 -0.05567 0.13129 0.08064 -0.14573 58 22 H 1S 0.09942 -0.06694 0.14599 -0.05398 -0.06151 59 23 H 1S 0.11452 -0.07393 0.03501 -0.13637 0.10999 60 24 H 1S 0.12144 -0.03547 -0.13206 -0.11771 0.13025 61 25 H 1S 0.08568 0.11256 -0.11165 -0.08460 -0.13757 62 26 H 1S 0.05644 0.14695 0.01529 -0.12833 -0.09603 63 27 H 1S 0.04114 0.13644 0.12745 -0.08082 0.05542 64 28 H 1S 0.03999 0.12286 0.13208 0.06224 0.16772 65 29 H 1S 0.06684 0.07882 0.00636 0.17994 0.08186 66 30 H 1S 0.11704 -0.06941 0.03735 0.05359 -0.02877 6 7 8 9 10 O O O O O Eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 1 1 C 1S -0.34898 -0.10954 0.19287 -0.08834 0.30016 2 1PX 0.04827 0.04400 0.03909 0.04716 0.03974 3 1PY 0.08971 0.13620 0.04599 0.15536 0.04691 4 1PZ -0.04713 -0.01336 0.10038 0.01247 0.16341 5 2 C 1S 0.05091 0.25062 -0.00052 0.29142 -0.12974 6 1PX 0.04575 -0.02117 -0.00025 -0.00185 -0.01442 7 1PY 0.03721 0.08216 -0.04604 0.13577 -0.13055 8 1PZ -0.14470 0.01546 0.14096 0.13195 0.15497 9 3 C 1S 0.35934 -0.02520 -0.21310 -0.26801 -0.12896 10 1PX 0.02518 -0.10663 0.07561 -0.02565 0.08509 11 1PY -0.07546 0.09373 -0.04769 0.12400 -0.14076 12 1PZ -0.03000 0.07498 0.03293 0.12247 -0.06320 13 4 C 1S 0.25566 -0.15896 0.17276 -0.13824 0.17957 14 1PX -0.17587 -0.08885 0.15549 0.10316 -0.06011 15 1PY 0.07171 -0.14272 -0.13415 -0.17339 -0.09030 16 1PZ -0.03974 -0.01669 0.05071 -0.00546 -0.05548 17 5 C 1S 0.11717 0.21096 0.01329 0.31615 0.12523 18 1PX 0.05695 0.02519 0.16345 -0.00997 0.15428 19 1PY 0.09222 -0.08753 0.01988 -0.16314 0.06933 20 1PZ -0.08191 -0.05523 -0.01978 -0.06538 -0.11069 21 6 C 1S -0.28934 -0.14961 -0.18522 -0.08004 -0.28954 22 1PX 0.04683 0.05543 0.06974 0.05688 0.12379 23 1PY -0.01573 -0.03682 0.05918 -0.08946 0.13017 24 1PZ -0.13142 -0.10705 0.06847 -0.13423 0.05472 25 7 H 1S -0.17173 -0.05510 0.13636 -0.04100 0.20505 26 8 H 1S 0.01316 0.15572 -0.01166 0.19572 -0.10026 27 9 H 1S 0.06871 0.11806 -0.03737 0.18814 0.05807 28 10 H 1S -0.16541 -0.08318 -0.09170 -0.03509 -0.18183 29 11 C 1S 0.14927 -0.16876 -0.28943 0.09302 0.23252 30 1PX 0.09615 -0.16931 0.03025 0.12709 0.05796 31 1PY 0.03173 -0.05051 0.13464 0.03527 -0.13332 32 1PZ 0.03457 -0.04468 0.05636 0.01854 -0.06672 33 12 C 1S -0.13623 0.28916 0.02136 -0.22745 -0.11646 34 1PX 0.06211 -0.08258 -0.20578 0.04888 0.11665 35 1PY -0.05299 -0.08184 0.07512 0.06460 -0.09691 36 1PZ 0.02497 0.00708 -0.02002 -0.03650 -0.02151 37 13 C 1S -0.21117 -0.15727 0.16130 0.09055 -0.13471 38 1PX -0.12641 0.07491 -0.17838 0.06166 -0.08228 39 1PY -0.02727 -0.19695 -0.16359 0.14825 0.04230 40 1PZ -0.02622 0.08446 0.01301 -0.05029 -0.08111 41 14 C 1S -0.24471 -0.06187 -0.27385 0.16588 0.06770 42 1PX 0.02899 0.21667 -0.03222 -0.13038 0.07678 43 1PY 0.05727 0.09036 -0.07909 -0.05804 0.12145 44 1PZ -0.00502 0.03158 0.03404 -0.02185 -0.05106 45 15 C 1S -0.00210 0.29487 0.02466 -0.20252 0.09549 46 1PX 0.10773 0.00392 0.17380 -0.07463 -0.04227 47 1PY -0.04216 0.10784 -0.06440 -0.07647 0.09080 48 1PZ 0.06026 -0.05102 0.13496 0.00990 -0.11643 49 16 C 1S 0.25009 -0.20603 0.29219 0.09493 -0.19436 50 1PX 0.03787 -0.04573 0.08375 0.01998 -0.02361 51 1PY -0.03836 0.15562 0.13265 -0.11882 -0.07804 52 1PZ 0.01068 -0.05944 0.07570 0.03820 -0.09955 53 17 H 1S 0.08249 -0.10078 -0.16620 0.05690 0.15600 54 18 H 1S -0.05391 0.19037 0.02493 -0.11676 -0.01695 55 19 H 1S 0.00468 0.15657 0.00041 -0.11996 0.08959 56 20 H 1S 0.10772 -0.10079 0.16953 0.04776 -0.14695 57 21 H 1S 0.00919 0.12122 0.02741 0.19771 -0.05009 58 22 H 1S -0.18819 -0.06194 0.10663 -0.04304 0.17735 59 23 H 1S -0.12999 -0.07645 -0.13360 -0.04388 -0.20495 60 24 H 1S 0.01751 0.15745 0.04924 0.20699 0.06009 61 25 H 1S -0.05906 0.15158 0.03900 -0.13596 -0.08134 62 26 H 1S 0.06509 -0.07932 -0.16700 0.05283 0.16875 63 27 H 1S 0.13492 -0.12381 0.18072 0.05810 -0.10398 64 28 H 1S 0.00484 0.17212 0.03244 -0.13510 0.05491 65 29 H 1S -0.08790 -0.03725 -0.16641 0.08009 0.08241 66 30 H 1S 0.16117 0.01387 -0.14936 -0.14833 -0.08948 11 12 13 14 15 O O O O O Eigenvalues -- -0.66642 -0.63148 -0.59457 -0.57734 -0.55348 1 1 C 1S 0.17458 -0.04198 -0.02945 -0.03219 -0.02051 2 1PX -0.03986 0.10636 0.27210 -0.28361 0.01377 3 1PY 0.02945 -0.03953 -0.02215 0.17166 0.01600 4 1PZ 0.09765 0.00335 -0.11046 -0.11544 0.32535 5 2 C 1S -0.14539 0.02041 0.03309 0.05286 -0.01559 6 1PX -0.11122 0.14846 0.22611 -0.19470 0.23060 7 1PY -0.11353 0.00664 -0.13870 0.07560 0.15450 8 1PZ -0.04250 0.04687 0.06811 0.17388 0.17948 9 3 C 1S 0.15935 -0.06348 -0.09697 -0.19999 0.06355 10 1PX -0.17384 0.16514 0.15590 0.04865 0.24060 11 1PY -0.00457 -0.04255 -0.16348 -0.15554 -0.04003 12 1PZ -0.15974 0.07577 0.17891 -0.03128 -0.17382 13 4 C 1S -0.18533 0.05062 0.01460 0.16915 0.04121 14 1PX -0.22861 -0.01029 -0.20462 -0.03793 0.03155 15 1PY 0.01094 0.06706 0.01263 -0.09571 0.29471 16 1PZ -0.11397 0.04783 0.11404 -0.06247 -0.13701 17 5 C 1S 0.12941 -0.02749 0.01894 -0.03230 -0.00174 18 1PX -0.05399 0.02895 -0.07041 -0.09206 -0.18576 19 1PY -0.02392 -0.02273 0.15633 0.31785 -0.15541 20 1PZ -0.16564 0.08721 0.15036 -0.13935 -0.27721 21 6 C 1S -0.18112 0.03451 0.03446 0.03661 -0.03479 22 1PX 0.04486 0.05731 0.18825 -0.28454 -0.19731 23 1PY 0.11445 -0.06878 0.03202 0.21435 -0.24110 24 1PZ -0.02802 0.03012 -0.07804 -0.19337 0.01179 25 7 H 1S 0.09475 0.04429 0.07734 -0.23895 0.13860 26 8 H 1S -0.07014 -0.05432 -0.15636 0.16663 -0.03465 27 9 H 1S 0.16976 -0.07202 -0.06589 0.07774 0.24188 28 10 H 1S -0.15512 0.06598 -0.03233 -0.18294 0.13202 29 11 C 1S -0.13859 -0.05141 0.03186 0.01976 0.01676 30 1PX -0.11405 -0.03842 -0.11399 -0.07773 -0.13586 31 1PY 0.12444 -0.12090 0.14361 -0.01504 -0.02603 32 1PZ 0.11749 0.23779 0.03956 0.11399 0.01480 33 12 C 1S 0.10012 0.09866 -0.01634 0.02407 0.02186 34 1PX 0.00846 -0.05042 0.13043 0.06396 0.13094 35 1PY 0.04167 -0.25811 0.19381 0.03810 -0.01949 36 1PZ 0.09489 0.23054 0.11472 0.08992 0.08076 37 13 C 1S -0.07312 -0.21114 -0.04788 -0.00336 0.00901 38 1PX 0.27968 -0.16377 0.13138 -0.05392 0.00471 39 1PY 0.07325 0.11028 0.00777 -0.02270 0.12116 40 1PZ 0.08413 0.00816 0.16008 -0.00542 -0.02104 41 14 C 1S 0.18531 0.16500 -0.02453 -0.00235 -0.11306 42 1PX -0.01565 -0.07645 0.13624 0.03932 -0.07993 43 1PY -0.03991 0.35162 -0.12516 0.03971 -0.13120 44 1PZ 0.04062 -0.05946 0.15571 0.02073 0.05632 45 15 C 1S -0.15996 -0.07841 0.02497 0.01557 0.05607 46 1PX -0.17730 -0.09796 -0.14760 -0.06460 0.11853 47 1PY -0.09929 0.17835 -0.11326 0.06785 0.00056 48 1PZ 0.08346 0.06850 0.05020 0.05224 0.10481 49 16 C 1S 0.12398 0.07449 -0.03310 -0.01740 -0.03315 50 1PX -0.06994 0.05250 -0.25509 -0.10632 -0.10118 51 1PY -0.00335 -0.01712 -0.01463 -0.00182 0.11079 52 1PZ 0.15023 0.27200 -0.04759 0.09568 -0.02146 53 17 H 1S -0.10631 0.11583 -0.06859 0.04474 -0.00303 54 18 H 1S -0.00327 0.11850 -0.18973 -0.07570 -0.04111 55 19 H 1S -0.18180 -0.10538 -0.07419 -0.04633 0.01104 56 20 H 1S 0.15911 0.19045 0.00706 0.07544 0.00484 57 21 H 1S -0.15828 0.10726 0.12248 -0.01073 0.21797 58 22 H 1S 0.13919 -0.08099 -0.21140 0.12361 0.11087 59 23 H 1S -0.09179 -0.03375 -0.08432 0.26367 0.09027 60 24 H 1S 0.04617 0.02526 -0.11463 -0.24956 -0.00062 61 25 H 1S 0.09808 0.21711 0.02227 0.04237 0.03339 62 26 H 1S -0.17210 -0.16073 -0.05413 -0.07880 -0.03119 63 27 H 1S 0.01754 0.07827 -0.18989 -0.07865 -0.09118 64 28 H 1S -0.12497 0.07521 -0.05793 0.05691 0.07585 65 29 H 1S 0.06193 0.30161 -0.15484 0.00147 -0.11904 66 30 H 1S 0.22086 -0.14714 -0.22082 -0.12196 -0.01100 16 17 18 19 20 O O O O O Eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 1 1 C 1S 0.02750 -0.07142 0.01476 -0.03077 -0.00395 2 1PX 0.08972 -0.05430 -0.01804 0.25436 -0.08738 3 1PY 0.09647 -0.07586 0.01174 -0.08909 0.02635 4 1PZ -0.09830 0.12821 -0.07990 0.08711 -0.08034 5 2 C 1S 0.00440 0.03162 0.01018 -0.00474 0.01261 6 1PX 0.14327 0.00825 0.01357 0.01168 -0.24026 7 1PY -0.18692 0.27886 -0.06886 0.19423 0.06615 8 1PZ 0.07553 0.16402 -0.02641 0.24060 0.04169 9 3 C 1S -0.05219 -0.02865 -0.00749 -0.05368 -0.06233 10 1PX 0.12810 0.07179 0.04300 -0.18483 0.02402 11 1PY -0.11649 -0.07649 -0.01701 -0.03908 -0.09342 12 1PZ 0.09509 -0.17856 0.06655 -0.28898 -0.02705 13 4 C 1S -0.08679 0.16089 -0.00031 -0.02489 0.03478 14 1PX -0.11731 -0.13105 -0.01732 -0.13157 -0.09247 15 1PY 0.13573 -0.07622 0.01506 -0.15338 0.02189 16 1PZ 0.00155 -0.14658 -0.00637 -0.08884 -0.02379 17 5 C 1S -0.00323 -0.05659 -0.01045 -0.00379 0.03540 18 1PX -0.24028 0.19456 0.04220 -0.11832 0.08169 19 1PY 0.06033 0.15779 -0.01905 0.32163 0.02309 20 1PZ -0.08427 0.05016 0.02749 0.09170 0.20232 21 6 C 1S 0.00427 0.03674 0.00892 0.05296 0.02042 22 1PX -0.07451 -0.01327 0.00197 0.16776 0.21011 23 1PY 0.14566 -0.14519 0.05169 -0.03026 -0.02128 24 1PZ -0.19991 0.15420 0.01084 -0.07457 0.03343 25 7 H 1S -0.00433 0.00761 -0.04846 0.17936 -0.09394 26 8 H 1S -0.15982 0.16190 -0.03877 0.10585 0.17162 27 9 H 1S 0.13069 -0.14290 -0.03898 -0.03077 -0.14505 28 10 H 1S -0.16383 0.16710 -0.02366 0.01539 0.03818 29 11 C 1S -0.09868 -0.04945 0.00163 -0.01482 -0.02998 30 1PX 0.00834 -0.06301 -0.15768 0.05624 -0.19301 31 1PY 0.03523 0.26056 -0.11306 -0.20569 -0.15270 32 1PZ -0.20600 -0.13486 -0.30142 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V V V V V Eigenvalues -- 0.23202 0.23451 0.23703 0.23982 0.24053 1 1 C 1S 0.13102 -0.08539 0.10570 -0.32436 -0.33548 2 1PX 0.18403 0.05892 -0.14980 -0.04144 -0.05034 3 1PY -0.02294 0.01384 -0.04139 0.12669 -0.03200 4 1PZ 0.11404 -0.12013 0.02567 -0.19381 -0.21265 5 2 C 1S 0.00290 -0.18236 -0.07625 -0.27740 0.34445 6 1PX -0.15175 -0.18224 0.07933 0.08560 0.00425 7 1PY 0.08297 0.01882 -0.09539 -0.23718 0.11613 8 1PZ -0.05644 0.02685 -0.01690 -0.01521 0.09059 9 3 C 1S 0.07671 0.28750 -0.10023 -0.01314 -0.13283 10 1PX 0.00914 0.17067 -0.02712 -0.15074 0.09846 11 1PY -0.07490 -0.20526 0.08263 0.13614 -0.01733 12 1PZ -0.03449 0.08181 0.02653 0.00672 -0.00284 13 4 C 1S -0.06748 -0.26796 0.08158 0.08875 -0.00122 14 1PX 0.11227 0.25687 -0.07198 -0.05243 -0.04818 15 1PY 0.02294 -0.17445 0.05291 0.11252 0.02064 16 1PZ 0.04719 -0.04412 -0.00558 0.01016 -0.00100 17 5 C 1S 0.37756 0.06216 0.09670 0.17439 0.04403 18 1PX 0.01576 -0.10189 -0.08174 -0.00135 -0.02687 19 1PY -0.13256 0.17729 -0.08301 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-0.11519 0.02886 0.01757 -0.01585 40 1PZ -0.03770 0.01897 -0.01535 -0.02340 -0.00682 41 14 C 1S -0.00595 0.26908 -0.06217 -0.10047 0.08182 42 1PX 0.01859 -0.05204 0.01962 0.07437 -0.02405 43 1PY 0.06897 -0.15323 0.01962 -0.09701 0.14264 44 1PZ -0.00448 0.00741 0.00672 0.05256 -0.03942 45 15 C 1S -0.00727 -0.19104 0.05022 -0.05257 -0.07380 46 1PX 0.01961 0.00514 0.00916 -0.03330 -0.01153 47 1PY -0.04359 0.00365 0.00976 0.02224 -0.05862 48 1PZ -0.00948 0.05517 -0.01290 0.04495 -0.01605 49 16 C 1S -0.00702 0.03205 -0.00181 -0.03459 0.15349 50 1PX -0.04936 -0.03610 -0.00122 0.02483 0.02538 51 1PY -0.02228 0.03826 -0.01544 -0.01596 -0.01284 52 1PZ 0.04925 -0.04305 0.01416 -0.09179 0.09308 53 17 H 1S 0.19726 -0.08268 0.05817 0.06619 0.15537 54 18 H 1S -0.07270 -0.01888 -0.01735 0.04458 -0.01686 55 19 H 1S -0.01290 0.16062 -0.04530 0.07496 0.04075 56 20 H 1S -0.04419 -0.00569 -0.00628 0.10080 -0.16341 57 21 H 1S 0.12050 0.23832 0.02729 0.17236 -0.29774 58 22 H 1S 0.00549 0.13720 -0.19035 0.22344 0.26824 59 23 H 1S -0.12242 0.21792 0.50139 -0.04747 0.08523 60 24 H 1S -0.30655 0.12854 -0.08545 -0.17204 -0.02614 61 25 H 1S -0.33516 0.01040 -0.09519 -0.06113 -0.10496 62 26 H 1S -0.01445 -0.00724 0.01089 0.12567 0.07647 63 27 H 1S 0.04346 0.00634 0.00201 -0.00379 -0.11896 64 28 H 1S 0.03898 0.09811 -0.03512 -0.00195 0.10007 65 29 H 1S -0.04788 -0.11099 0.03983 0.18434 -0.18439 66 30 H 1S -0.04974 -0.03361 0.05276 -0.10607 0.17188 61 62 63 64 65 V V V V V Eigenvalues -- 0.24104 0.24167 0.24450 0.24584 0.25044 1 1 C 1S 0.13779 0.08240 -0.02102 0.00223 0.01564 2 1PX -0.00610 0.03356 -0.01875 -0.02002 0.06544 3 1PY 0.01780 -0.05736 0.01090 0.00089 0.02835 4 1PZ 0.08224 0.06137 -0.00818 -0.00787 0.02852 5 2 C 1S -0.16313 0.18363 -0.02051 -0.01038 -0.18367 6 1PX 0.03574 -0.00768 0.05299 0.01826 -0.17709 7 1PY -0.07164 0.11329 -0.04120 -0.00528 -0.07715 8 1PZ -0.02444 0.01994 0.00329 0.01518 -0.13647 9 3 C 1S 0.08684 -0.02788 -0.00160 0.05197 -0.35509 10 1PX -0.09112 0.03250 -0.09957 -0.02794 0.32162 11 1PY 0.04333 -0.05091 0.07303 0.00920 0.02937 12 1PZ -0.02736 -0.02329 -0.04705 -0.02500 0.29839 13 4 C 1S 0.03507 -0.05735 0.08718 0.01667 -0.01826 14 1PX -0.01325 -0.01256 -0.03072 0.01348 -0.20230 15 1PY -0.02556 0.02163 0.04962 -0.03291 0.03822 16 1PZ -0.00430 -0.00651 0.01975 -0.00221 -0.07418 17 5 C 1S -0.11264 0.13832 0.05030 -0.11055 -0.04541 18 1PX 0.00011 0.04784 0.00131 -0.02929 0.02864 19 1PY 0.03362 -0.08115 -0.06685 0.06772 -0.03519 20 1PZ 0.03321 -0.01281 -0.02024 0.02220 0.02989 21 6 C 1S 0.03010 -0.06140 -0.00495 0.00013 0.05635 22 1PX -0.00572 -0.01756 0.00580 0.02112 -0.03957 23 1PY -0.03009 0.04092 0.01635 -0.01955 0.00783 24 1PZ -0.03070 -0.03387 0.00766 -0.00655 -0.00851 25 7 H 1S -0.12458 -0.11971 0.02965 0.01648 -0.06018 26 8 H 1S 0.16932 -0.17980 0.06644 0.02074 0.04355 27 9 H 1S 0.09538 -0.07646 -0.04366 0.07038 0.04652 28 10 H 1S -0.02389 0.08371 0.01079 -0.01364 -0.01997 29 11 C 1S -0.27071 -0.13241 0.34229 -0.25380 -0.02216 30 1PX -0.12865 -0.08899 0.09927 -0.03993 0.00273 31 1PY 0.07677 0.02344 -0.08107 0.18318 0.02020 32 1PZ 0.03832 0.19595 -0.07097 0.13663 0.00011 33 12 C 1S -0.03062 -0.19208 -0.08550 0.10375 -0.01612 34 1PX 0.05723 0.09402 -0.06224 0.03595 0.03193 35 1PY -0.05607 0.10721 -0.03352 -0.14926 -0.02084 36 1PZ -0.04247 -0.11830 0.04871 -0.03350 0.01746 37 13 C 1S 0.08842 0.02642 0.13083 0.03834 0.11612 38 1PX 0.07087 -0.06115 0.14713 0.04386 -0.08323 39 1PY 0.03430 0.02817 0.03834 -0.02003 -0.01592 40 1PZ 0.02601 -0.00465 0.01319 0.04317 -0.02877 41 14 C 1S 0.02777 -0.09664 0.07574 0.14244 0.04088 42 1PX 0.02839 0.16118 0.03012 -0.08404 0.04668 43 1PY 0.18033 -0.13112 0.32767 0.21807 0.07035 44 1PZ -0.05428 0.06925 -0.09686 -0.11662 -0.01336 45 15 C 1S -0.23316 -0.28839 -0.27510 0.09589 -0.06946 46 1PX -0.10225 -0.10438 -0.08327 0.06122 0.01446 47 1PY -0.09997 -0.04459 -0.23118 -0.04192 -0.03698 48 1PZ 0.00341 0.13827 0.06612 0.09876 0.02678 49 16 C 1S 0.33621 -0.11119 -0.15821 -0.36902 -0.02991 50 1PX 0.11217 0.04480 -0.03096 -0.07697 -0.01893 51 1PY -0.00103 0.00550 0.09460 -0.10318 0.00031 52 1PZ 0.11879 -0.23523 -0.02842 -0.19899 -0.01671 53 17 H 1S 0.22888 0.01379 -0.24475 0.19484 0.02236 54 18 H 1S -0.04121 0.17626 0.05535 -0.18126 0.01198 55 19 H 1S 0.19150 0.30816 0.24810 -0.03101 0.05027 56 20 H 1S -0.28432 0.25136 0.09806 0.36906 0.02322 57 21 H 1S 0.11400 -0.14972 -0.01094 -0.00638 0.29842 58 22 H 1S -0.12725 -0.04018 0.00011 -0.01159 0.01691 59 23 H 1S -0.02696 0.01491 0.00983 0.01341 -0.07183 60 24 H 1S 0.09335 -0.18172 -0.07945 0.14222 -0.00705 61 25 H 1S 0.06985 0.23851 -0.00019 -0.05130 0.00338 62 26 H 1S 0.24908 0.25084 -0.31483 0.29240 0.01327 63 27 H 1S -0.30563 0.02144 0.12326 0.27186 0.03000 64 28 H 1S 0.23110 0.15641 0.30321 -0.07731 0.05142 65 29 H 1S -0.16936 0.24148 -0.31704 -0.31890 -0.07915 66 30 H 1S -0.15127 0.04123 -0.09692 -0.07275 0.60685 66 V Eigenvalues -- 0.25265 1 1 C 1S -0.02233 2 1PX -0.02298 3 1PY -0.00555 4 1PZ -0.02446 5 2 C 1S 0.02279 6 1PX -0.01359 7 1PY 0.02163 8 1PZ 0.02536 9 3 C 1S 0.05546 10 1PX 0.06799 11 1PY -0.04510 12 1PZ 0.00675 13 4 C 1S -0.06067 14 1PX -0.04422 15 1PY -0.15384 16 1PZ -0.01830 17 5 C 1S -0.19994 18 1PX -0.04339 19 1PY 0.08540 20 1PZ 0.04197 21 6 C 1S 0.00231 22 1PX 0.03253 23 1PY -0.02130 24 1PZ -0.01874 25 7 H 1S 0.04667 26 8 H 1S -0.03263 27 9 H 1S 0.12380 28 10 H 1S -0.01234 29 11 C 1S 0.03004 30 1PX 0.09844 31 1PY -0.00478 32 1PZ 0.01325 33 12 C 1S 0.36796 34 1PX -0.13857 35 1PY -0.12032 36 1PZ 0.01307 37 13 C 1S 0.12128 38 1PX 0.00888 39 1PY 0.31968 40 1PZ -0.09229 41 14 C 1S -0.29557 42 1PX 0.25422 43 1PY -0.02404 44 1PZ 0.07921 45 15 C 1S -0.17207 46 1PX -0.06894 47 1PY -0.06111 48 1PZ 0.02410 49 16 C 1S -0.03506 50 1PX -0.02388 51 1PY 0.05761 52 1PZ -0.04090 53 17 H 1S -0.04143 54 18 H 1S -0.33356 55 19 H 1S 0.13972 56 20 H 1S 0.04134 57 21 H 1S -0.02423 58 22 H 1S 0.00961 59 23 H 1S 0.01283 60 24 H 1S 0.22207 61 25 H 1S -0.26648 62 26 H 1S -0.03187 63 27 H 1S 0.03640 64 28 H 1S 0.12999 65 29 H 1S 0.31799 66 30 H 1S 0.00633 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10094 2 1PX -0.00316 1.12358 3 1PY 0.00179 -0.04395 0.98063 4 1PZ 0.03515 0.01138 -0.01315 1.04523 5 2 C 1S 0.18677 0.11544 0.35565 -0.20878 1.08783 6 1PX -0.12766 -0.00595 -0.19365 0.11014 -0.00048 7 1PY -0.37682 -0.18819 -0.52037 0.33192 0.04658 8 1PZ 0.17000 0.08830 0.28974 -0.08705 0.03874 9 3 C 1S -0.00008 -0.00293 -0.00248 0.00127 0.23348 10 1PX 0.00772 -0.00150 -0.01272 0.01969 -0.01974 11 1PY 0.01344 -0.00900 -0.01072 0.03486 0.18730 12 1PZ 0.00416 0.00067 0.00141 -0.01891 0.37651 13 4 C 1S -0.01703 0.00666 0.01439 0.01080 -0.00523 14 1PX 0.03122 0.00642 0.02799 -0.03628 -0.00347 15 1PY 0.01706 -0.00275 -0.01299 -0.02451 -0.00979 16 1PZ -0.05502 -0.02341 -0.11120 0.06589 0.01225 17 5 C 1S -0.00044 -0.01312 0.00267 0.01287 0.00285 18 1PX -0.00109 0.00980 -0.01195 -0.01397 0.02438 19 1PY -0.00900 0.00150 0.00091 0.01375 0.01801 20 1PZ -0.00645 -0.00512 0.03180 0.01970 -0.02538 21 6 C 1S 0.20759 -0.06330 -0.30499 -0.31365 -0.00009 22 1PX 0.12236 0.04460 -0.12814 -0.15267 -0.00240 23 1PY 0.35369 -0.10473 -0.38157 -0.43364 -0.01554 24 1PZ 0.23387 -0.09880 -0.35594 -0.22303 0.00758 25 7 H 1S 0.50779 0.63269 -0.23740 0.51029 -0.00445 26 8 H 1S -0.00948 0.00367 -0.01697 0.01510 0.51961 27 9 H 1S 0.01667 -0.00739 -0.04076 -0.01718 0.00755 28 10 H 1S -0.01483 -0.00531 -0.00807 0.01626 0.03573 29 11 C 1S 0.00032 0.00051 -0.00123 0.00059 -0.00082 30 1PX -0.00082 -0.00108 0.00237 -0.00128 0.00135 31 1PY -0.00034 -0.00016 -0.00065 0.00045 0.00014 32 1PZ 0.00010 0.00007 -0.00036 0.00043 0.00036 33 12 C 1S -0.00273 -0.00463 0.00535 -0.00494 0.00031 34 1PX 0.00186 0.00208 -0.00358 0.00383 0.00027 35 1PY 0.00404 0.00178 0.00332 -0.00592 0.00068 36 1PZ -0.00589 -0.00830 0.00265 -0.00664 -0.00018 37 13 C 1S -0.00169 -0.00262 -0.00243 -0.00358 -0.00843 38 1PX 0.00082 0.00109 0.00350 0.00517 0.01410 39 1PY -0.00133 -0.00016 -0.00074 0.00139 -0.00653 40 1PZ -0.00488 0.00212 0.00247 0.00306 -0.02010 41 14 C 1S -0.00218 0.00038 0.00054 0.00269 -0.00472 42 1PX -0.00366 -0.00265 -0.01185 0.00619 0.00545 43 1PY 0.00885 0.00380 0.01596 -0.01425 -0.00966 44 1PZ 0.01738 0.00956 0.03887 -0.02750 -0.00920 45 15 C 1S 0.00046 -0.00022 -0.00017 -0.00086 0.00041 46 1PX -0.00027 0.00078 0.00195 0.00071 -0.00121 47 1PY -0.00093 -0.00046 -0.00188 0.00153 0.00032 48 1PZ -0.00160 -0.00087 -0.00349 0.00266 0.00095 49 16 C 1S -0.00042 -0.00027 -0.00072 0.00053 -0.00048 50 1PX 0.00034 0.00022 0.00025 -0.00027 0.00036 51 1PY -0.00023 -0.00030 -0.00083 0.00008 -0.00022 52 1PZ 0.00027 0.00005 0.00081 -0.00061 0.00018 53 17 H 1S 0.00046 0.00040 0.00025 -0.00011 0.00035 54 18 H 1S -0.00027 0.00081 -0.00063 0.00109 -0.00119 55 19 H 1S 0.00260 0.00163 0.00635 -0.00413 -0.00168 56 20 H 1S 0.00006 0.00005 0.00058 -0.00037 -0.00018 57 21 H 1S -0.00920 -0.00587 0.00253 0.00736 0.51372 58 22 H 1S 0.51422 -0.70538 0.14607 0.43721 -0.00727 59 23 H 1S -0.00102 0.00816 0.00066 0.00767 0.00156 60 24 H 1S 0.01439 -0.00395 -0.01542 -0.02275 -0.00433 61 25 H 1S 0.00037 0.00329 -0.00076 -0.00145 0.00210 62 26 H 1S -0.00050 -0.00083 0.00079 -0.00111 -0.00018 63 27 H 1S 0.00025 0.00012 -0.00008 -0.00018 0.00006 64 28 H 1S -0.00254 -0.00133 -0.00509 0.00404 0.00164 65 29 H 1S 0.00067 0.00035 0.00159 -0.00054 -0.00118 66 30 H 1S 0.00211 0.00314 0.00732 -0.00256 -0.01142 6 7 8 9 10 6 1PX 1.12223 7 1PY -0.02668 1.01914 8 1PZ 0.05195 0.01803 0.99747 9 3 C 1S 0.10508 -0.10723 -0.47745 1.12144 10 1PX 0.11625 0.04737 -0.00312 -0.01510 1.05358 11 1PY 0.12031 0.04870 -0.40132 0.06108 0.03775 12 1PZ 0.09937 -0.17450 -0.55250 -0.05667 0.04770 13 4 C 1S -0.01517 0.00011 0.00815 0.31010 0.36132 14 1PX -0.00789 -0.00572 0.00553 -0.24346 -0.00868 15 1PY -0.01669 0.00390 0.02658 0.42480 0.47481 16 1PZ 0.06428 -0.00360 -0.05800 -0.06617 -0.43403 17 5 C 1S 0.01787 0.01720 -0.03461 -0.01411 -0.00695 18 1PX 0.00782 -0.01745 -0.02514 -0.00292 -0.00621 19 1PY 0.02236 0.00693 -0.04972 -0.01732 -0.05670 20 1PZ 0.00035 0.02656 0.01151 0.01785 0.02801 21 6 C 1S 0.00310 0.00871 0.00640 -0.01790 0.02869 22 1PX -0.00517 0.00442 0.00678 0.00086 0.04208 23 1PY 0.01520 0.03675 -0.01152 -0.01223 -0.00802 24 1PZ 0.01057 0.01252 0.00120 -0.01424 -0.04155 25 7 H 1S -0.00409 0.00578 -0.00004 0.01469 0.00521 26 8 H 1S -0.62004 0.56271 0.05044 -0.00856 -0.01761 27 9 H 1S 0.00705 -0.00265 -0.01133 -0.01374 -0.04433 28 10 H 1S -0.01727 -0.05431 0.01813 0.00701 -0.01771 29 11 C 1S -0.00025 0.00007 0.00081 -0.00302 -0.00643 30 1PX 0.00025 -0.00019 -0.00173 0.00610 0.01225 31 1PY 0.00013 -0.00010 -0.00042 -0.00159 -0.00337 32 1PZ 0.00025 -0.00002 -0.00043 0.00071 -0.00041 33 12 C 1S -0.00148 0.00016 0.00017 0.02049 0.03398 34 1PX 0.00112 -0.00032 -0.00030 -0.01347 -0.02002 35 1PY -0.00238 -0.00004 0.00167 0.03218 0.05399 36 1PZ -0.00104 -0.00173 -0.00152 -0.01826 -0.02070 37 13 C 1S -0.00514 -0.00193 0.00692 -0.01142 -0.03210 38 1PX 0.00663 -0.00092 -0.01867 0.01183 0.02798 39 1PY -0.00240 0.00132 0.00540 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.857836 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866355 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877682 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867504 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.854537 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861432 Mulliken charges: 1 1 C -0.250378 2 C -0.226660 3 C -0.214183 4 C -0.012789 5 C -0.260436 6 C -0.245556 7 H 0.130434 8 H 0.128200 9 H 0.143008 10 H 0.122532 11 C -0.245440 12 C -0.269698 13 C 0.013138 14 C -0.185869 15 C -0.251911 16 C -0.248512 17 H 0.121814 18 H 0.136385 19 H 0.139299 20 H 0.131911 21 H 0.142787 22 H 0.122709 23 H 0.127208 24 H 0.137352 25 H 0.142164 26 H 0.133645 27 H 0.122318 28 H 0.132496 29 H 0.145463 30 H 0.138568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002765 2 C 0.044327 3 C -0.075615 4 C -0.012789 5 C 0.019924 6 C 0.004185 11 C 0.010019 12 C 0.008851 13 C 0.013138 14 C -0.040406 15 C 0.019885 16 C 0.005717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2687 Y= -0.8825 Z= 1.0070 Tot= 1.3656 N-N= 4.126322203639D+02 E-N=-7.414514177617D+02 KE=-4.348031298804D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096158 -1.161053 2 O -1.066394 -1.131189 3 O -0.967233 -1.029297 4 O -0.958292 -1.017482 5 O -0.934482 -0.999434 6 O -0.901203 -0.959047 7 O -0.804243 -0.855991 8 O -0.781623 -0.832248 9 O -0.757360 -0.813078 10 O -0.733182 -0.789824 11 O -0.666415 -0.721145 12 O -0.631477 -0.680322 13 O -0.594567 -0.633737 14 O -0.577342 -0.625385 15 O -0.553476 -0.581476 16 O -0.547978 -0.594892 17 O -0.537662 -0.578964 18 O -0.527496 -0.573779 19 O -0.507918 -0.545688 20 O -0.496990 -0.516914 21 O -0.478329 -0.519549 22 O -0.477039 -0.523059 23 O -0.468461 -0.483561 24 O -0.462800 -0.501557 25 O -0.444927 -0.508192 26 O -0.435713 -0.472537 27 O -0.426418 -0.455466 28 O -0.415883 -0.483202 29 O -0.409725 -0.470501 30 O -0.405891 -0.444986 31 O -0.396017 -0.448703 32 O -0.353934 -0.425291 33 O -0.282758 -0.362607 34 V 0.007787 -0.330583 35 V 0.075873 -0.290178 36 V 0.142052 -0.228869 37 V 0.145394 -0.234375 38 V 0.149550 -0.223008 39 V 0.154241 -0.214513 40 V 0.155807 -0.213734 41 V 0.168296 -0.224357 42 V 0.172422 -0.228186 43 V 0.178335 -0.231463 44 V 0.182522 -0.236993 45 V 0.188670 -0.217074 46 V 0.197582 -0.234364 47 V 0.203973 -0.261543 48 V 0.206792 -0.270218 49 V 0.211898 -0.254230 50 V 0.214224 -0.263619 51 V 0.218398 -0.254328 52 V 0.223756 -0.251246 53 V 0.225627 -0.249322 54 V 0.227568 -0.250529 55 V 0.230531 -0.236106 56 V 0.232024 -0.269859 57 V 0.234507 -0.235737 58 V 0.237029 -0.266584 59 V 0.239823 -0.259683 60 V 0.240528 -0.275977 61 V 0.241035 -0.271930 62 V 0.241668 -0.261773 63 V 0.244502 -0.253483 64 V 0.245840 -0.259985 65 V 0.250439 -0.250493 66 V 0.252647 -0.245905 Total kinetic energy from orbitals=-4.348031298804D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C12H18|HNT14|09-Mar-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,2.3922259962,-0.4526822162,1.235674 5848|C,1.9066810266,-1.6572523673,0.3331712799|C,1.6900543821,-0.96325 38504,-0.9654274073|C,0.8780627858,0.1402859121,-0.8384545343|C,1.7602 079791,1.3420308811,-0.6543975439|C,2.7223726555,0.8928987511,0.512597 0902|H,1.5942917815,-0.2578636728,1.9746577003|H,2.6698013982,-2.44782 97191,0.2745124815|H,2.3482072003,1.599369234,-1.5511730403|H,2.748314 8556,1.6906794605,1.27347445|C,-2.5773828669,1.3022962321,0.4493075343 |C,-1.0433422206,1.2481582516,0.4216417506|C,-0.5138086184,0.099466228 1,-0.3992068585|C,-1.2908602675,-0.9475494078,-0.7464079528|C,-2.73880 69037,-1.0724255301,-0.3856941901|C,-3.1676051269,-0.0884184247,0.7133 061211|H,-2.9165337862,2.0162364725,1.2213267719|H,-0.6452323309,2.209 9744912,0.0372784318|H,-3.3464667082,-0.9026243004,-1.3004504507|H,-2. 8254209283,-0.4583749986,1.6987685952|H,1.0013303619,-2.110798827,0.76 96213753|H,3.2861745279,-0.7695837951,1.7967134817|H,3.7411487065,0.81 68759572,0.092243103|H,1.1957315789,2.2482977864,-0.3786619873|H,-0.64 87782153,1.1465372674,1.4543485552|H,-2.9530422795,1.6883612106,-0.518 1832264|H,-4.2696294801,-0.0344885318,0.767608466|H,-2.9592620732,-2.1 104618268,-0.0653827984|H,-0.8944726408,-1.7695854583,-1.3419844005|H, 2.5133642103,-0.9842272093,-1.6715273826||Version=EM64W-G09RevD.01|Sta te=1-A|HF=0.0669706|RMSD=9.339e-009|RMSF=6.293e-006|Dipole=0.1132121,0 .2642378,0.4539156|PG=C01 [X(C12H18)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 16:03:14 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futureREACTANToptminPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3922259962,-0.4526822162,1.2356745848 C,0,1.9066810266,-1.6572523673,0.3331712799 C,0,1.6900543821,-0.9632538504,-0.9654274073 C,0,0.8780627858,0.1402859121,-0.8384545343 C,0,1.7602079791,1.3420308811,-0.6543975439 C,0,2.7223726555,0.8928987511,0.5125970902 H,0,1.5942917815,-0.2578636728,1.9746577003 H,0,2.6698013982,-2.4478297191,0.2745124815 H,0,2.3482072003,1.599369234,-1.5511730403 H,0,2.7483148556,1.6906794605,1.27347445 C,0,-2.5773828669,1.3022962321,0.4493075343 C,0,-1.0433422206,1.2481582516,0.4216417506 C,0,-0.5138086184,0.0994662281,-0.3992068585 C,0,-1.2908602675,-0.9475494078,-0.7464079528 C,0,-2.7388069037,-1.0724255301,-0.3856941901 C,0,-3.1676051269,-0.0884184247,0.7133061211 H,0,-2.9165337862,2.0162364725,1.2213267719 H,0,-0.6452323309,2.2099744912,0.0372784318 H,0,-3.3464667082,-0.9026243004,-1.3004504507 H,0,-2.8254209283,-0.4583749986,1.6987685952 H,0,1.0013303619,-2.110798827,0.7696213753 H,0,3.2861745279,-0.7695837951,1.7967134817 H,0,3.7411487065,0.8168759572,0.092243103 H,0,1.1957315789,2.2482977864,-0.3786619873 H,0,-0.6487782153,1.1465372674,1.4543485552 H,0,-2.9530422795,1.6883612106,-0.5181832264 H,0,-4.2696294801,-0.0344885318,0.767608466 H,0,-2.9592620732,-2.1104618268,-0.0653827984 H,0,-0.8944726408,-1.7695854583,-1.3419844005 H,0,2.5133642103,-0.9842272093,-1.6715273826 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5628 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1049 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.102 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4883 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1004 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.1027 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.376 calculate D2E/DX2 analytically ! ! R9 R(3,30) 1.0848 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5021 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.4601 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5778 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.1028 calculate D2E/DX2 analytically ! ! R14 R(5,24) 1.1027 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.1028 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1047 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5352 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.5337 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.1049 calculate D2E/DX2 analytically ! ! R20 R(11,26) 1.1073 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.5079 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.1096 calculate D2E/DX2 analytically ! ! R23 R(12,25) 1.1102 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.3493 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.4974 calculate D2E/DX2 analytically ! ! R26 R(14,29) 1.0898 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.5362 calculate D2E/DX2 analytically ! ! R28 R(15,19) 1.1112 calculate D2E/DX2 analytically ! ! R29 R(15,28) 1.1085 calculate D2E/DX2 analytically ! ! R30 R(16,20) 1.1068 calculate D2E/DX2 analytically ! ! R31 R(16,27) 1.1047 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1681 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.1126 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 108.6964 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.0714 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 108.167 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 107.2205 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 100.8038 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 111.3905 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.8453 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 112.9211 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 114.6875 calculate D2E/DX2 analytically ! ! A12 A(8,2,21) 107.1574 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.2947 calculate D2E/DX2 analytically ! ! A14 A(2,3,30) 116.6446 calculate D2E/DX2 analytically ! ! A15 A(4,3,30) 121.563 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 107.8419 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 124.6032 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 123.048 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 102.7694 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 113.5894 calculate D2E/DX2 analytically ! ! A21 A(4,5,24) 112.8013 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 110.044 calculate D2E/DX2 analytically ! ! A23 A(6,5,24) 111.1719 calculate D2E/DX2 analytically ! ! A24 A(9,5,24) 106.5286 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 117.2892 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 107.9758 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 108.1568 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 108.5874 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 107.4897 calculate D2E/DX2 analytically ! ! A30 A(10,6,23) 106.896 calculate D2E/DX2 analytically ! ! A31 A(12,11,16) 110.8343 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 110.0046 calculate D2E/DX2 analytically ! ! A33 A(12,11,26) 109.6047 calculate D2E/DX2 analytically ! ! A34 A(16,11,17) 110.3365 calculate D2E/DX2 analytically ! ! A35 A(16,11,26) 109.6324 calculate D2E/DX2 analytically ! ! A36 A(17,11,26) 106.3244 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 112.8038 calculate D2E/DX2 analytically ! ! A38 A(11,12,18) 109.5219 calculate D2E/DX2 analytically ! ! A39 A(11,12,25) 109.9739 calculate D2E/DX2 analytically ! ! A40 A(13,12,18) 110.2276 calculate D2E/DX2 analytically ! ! A41 A(13,12,25) 108.1704 calculate D2E/DX2 analytically ! ! A42 A(18,12,25) 105.905 calculate D2E/DX2 analytically ! ! A43 A(4,13,12) 118.505 calculate D2E/DX2 analytically ! ! A44 A(4,13,14) 119.5554 calculate D2E/DX2 analytically ! ! A45 A(12,13,14) 121.9357 calculate D2E/DX2 analytically ! ! A46 A(13,14,15) 124.0277 calculate D2E/DX2 analytically ! ! A47 A(13,14,29) 121.0973 calculate D2E/DX2 analytically ! ! A48 A(15,14,29) 114.864 calculate D2E/DX2 analytically ! ! A49 A(14,15,16) 112.8811 calculate D2E/DX2 analytically ! ! A50 A(14,15,19) 108.5253 calculate D2E/DX2 analytically ! ! A51 A(14,15,28) 109.8778 calculate D2E/DX2 analytically ! ! A52 A(16,15,19) 109.7789 calculate D2E/DX2 analytically ! ! A53 A(16,15,28) 109.7307 calculate D2E/DX2 analytically ! ! A54 A(19,15,28) 105.7958 calculate D2E/DX2 analytically ! ! A55 A(11,16,15) 110.5039 calculate D2E/DX2 analytically ! ! A56 A(11,16,20) 109.7169 calculate D2E/DX2 analytically ! ! A57 A(11,16,27) 110.3718 calculate D2E/DX2 analytically ! ! A58 A(15,16,20) 109.6671 calculate D2E/DX2 analytically ! ! A59 A(15,16,27) 110.1753 calculate D2E/DX2 analytically ! ! A60 A(20,16,27) 106.3177 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.2169 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 109.821 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -131.6112 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 111.3057 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -128.6564 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,21) -10.0886 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -133.1499 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,8) -13.112 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,21) 105.4558 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 40.4312 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) 163.4191 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -81.2424 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -80.5908 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,10) 42.3971 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,23) 157.7356 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 163.6352 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,10) -73.3769 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) 41.9616 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -52.4857 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,30) 94.5137 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) -171.4214 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,30) -24.422 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,4) 65.4251 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,30) -147.5756 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 94.1958 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,13) -62.4523 calculate D2E/DX2 analytically ! ! D27 D(30,3,4,5) -50.9613 calculate D2E/DX2 analytically ! ! D28 D(30,3,4,13) 152.3907 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -50.7287 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 68.1162 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,24) -170.5299 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 106.3645 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,9) -134.7905 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,24) -13.4367 calculate D2E/DX2 analytically ! ! D35 D(3,4,13,12) 145.6851 calculate D2E/DX2 analytically ! ! D36 D(3,4,13,14) -35.0221 calculate D2E/DX2 analytically ! ! D37 D(5,4,13,12) -7.5622 calculate D2E/DX2 analytically ! ! D38 D(5,4,13,14) 171.7306 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -8.3455 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,10) -131.0202 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,23) 113.6734 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) -129.6422 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,10) 107.6831 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,23) -7.6232 calculate D2E/DX2 analytically ! ! D45 D(24,5,6,1) 112.5787 calculate D2E/DX2 analytically ! ! D46 D(24,5,6,10) -10.096 calculate D2E/DX2 analytically ! ! D47 D(24,5,6,23) -125.4024 calculate D2E/DX2 analytically ! ! D48 D(16,11,12,13) 45.8807 calculate D2E/DX2 analytically ! ! D49 D(16,11,12,18) 169.0427 calculate D2E/DX2 analytically ! ! D50 D(16,11,12,25) -74.9663 calculate D2E/DX2 analytically ! ! D51 D(17,11,12,13) 168.1749 calculate D2E/DX2 analytically ! ! D52 D(17,11,12,18) -68.663 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,25) 47.328 calculate D2E/DX2 analytically ! ! D54 D(26,11,12,13) -75.2608 calculate D2E/DX2 analytically ! ! D55 D(26,11,12,18) 47.9012 calculate D2E/DX2 analytically ! ! D56 D(26,11,12,25) 163.8922 calculate D2E/DX2 analytically ! ! D57 D(12,11,16,15) -59.9043 calculate D2E/DX2 analytically ! ! D58 D(12,11,16,20) 61.1412 calculate D2E/DX2 analytically ! ! D59 D(12,11,16,27) 177.9783 calculate D2E/DX2 analytically ! ! D60 D(17,11,16,15) 177.9951 calculate D2E/DX2 analytically ! ! D61 D(17,11,16,20) -60.9594 calculate D2E/DX2 analytically ! ! D62 D(17,11,16,27) 55.8778 calculate D2E/DX2 analytically ! ! D63 D(26,11,16,15) 61.2209 calculate D2E/DX2 analytically ! ! D64 D(26,11,16,20) -177.7336 calculate D2E/DX2 analytically ! ! D65 D(26,11,16,27) -60.8965 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,4) 162.3581 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) -16.917 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,4) 39.5895 calculate D2E/DX2 analytically ! ! D69 D(18,12,13,14) -139.6857 calculate D2E/DX2 analytically ! ! D70 D(25,12,13,4) -75.7716 calculate D2E/DX2 analytically ! ! D71 D(25,12,13,14) 104.9532 calculate D2E/DX2 analytically ! ! D72 D(4,13,14,15) -178.1346 calculate D2E/DX2 analytically ! ! D73 D(4,13,14,29) 0.5983 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,15) 1.1331 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,29) 179.866 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,16) -14.8759 calculate D2E/DX2 analytically ! ! D77 D(13,14,15,19) 107.0471 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,28) -137.7119 calculate D2E/DX2 analytically ! ! D79 D(29,14,15,16) 166.3199 calculate D2E/DX2 analytically ! ! D80 D(29,14,15,19) -71.7571 calculate D2E/DX2 analytically ! ! D81 D(29,14,15,28) 43.4839 calculate D2E/DX2 analytically ! ! D82 D(14,15,16,11) 43.5531 calculate D2E/DX2 analytically ! ! D83 D(14,15,16,20) -77.522 calculate D2E/DX2 analytically ! ! D84 D(14,15,16,27) 165.7859 calculate D2E/DX2 analytically ! ! D85 D(19,15,16,11) -77.6613 calculate D2E/DX2 analytically ! ! D86 D(19,15,16,20) 161.2636 calculate D2E/DX2 analytically ! ! D87 D(19,15,16,27) 44.5714 calculate D2E/DX2 analytically ! ! D88 D(28,15,16,11) 166.471 calculate D2E/DX2 analytically ! ! D89 D(28,15,16,20) 45.3959 calculate D2E/DX2 analytically ! ! D90 D(28,15,16,27) -71.2963 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392226 -0.452682 1.235675 2 6 0 1.906681 -1.657252 0.333171 3 6 0 1.690054 -0.963254 -0.965427 4 6 0 0.878063 0.140286 -0.838455 5 6 0 1.760208 1.342031 -0.654398 6 6 0 2.722373 0.892899 0.512597 7 1 0 1.594292 -0.257864 1.974658 8 1 0 2.669801 -2.447830 0.274512 9 1 0 2.348207 1.599369 -1.551173 10 1 0 2.748315 1.690679 1.273474 11 6 0 -2.577383 1.302296 0.449308 12 6 0 -1.043342 1.248158 0.421642 13 6 0 -0.513809 0.099466 -0.399207 14 6 0 -1.290860 -0.947549 -0.746408 15 6 0 -2.738807 -1.072426 -0.385694 16 6 0 -3.167605 -0.088418 0.713306 17 1 0 -2.916534 2.016236 1.221327 18 1 0 -0.645232 2.209974 0.037278 19 1 0 -3.346467 -0.902624 -1.300450 20 1 0 -2.825421 -0.458375 1.698769 21 1 0 1.001330 -2.110799 0.769621 22 1 0 3.286175 -0.769584 1.796713 23 1 0 3.741149 0.816876 0.092243 24 1 0 1.195732 2.248298 -0.378662 25 1 0 -0.648778 1.146537 1.454349 26 1 0 -2.953042 1.688361 -0.518183 27 1 0 -4.269629 -0.034489 0.767608 28 1 0 -2.959262 -2.110462 -0.065383 29 1 0 -0.894473 -1.769585 -1.341984 30 1 0 2.513364 -0.984227 -1.671527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581536 0.000000 3 C 2.366132 1.488261 0.000000 4 C 2.635586 2.379476 1.375955 0.000000 5 C 2.681942 3.161083 2.327230 1.502081 0.000000 6 C 1.562826 2.683434 2.587574 2.406916 1.577770 7 H 1.104875 2.179531 3.025037 2.930035 3.082065 8 H 2.231926 1.100366 2.168253 3.338767 4.006654 9 H 3.461123 3.788309 2.709852 2.190483 1.102802 10 H 2.173069 3.577872 3.629870 3.218976 2.194220 11 C 5.328727 5.373941 5.034403 3.866355 4.475985 12 C 3.919010 4.141482 3.779651 2.550886 3.004424 13 C 3.379755 3.079157 2.511372 1.460106 2.603890 14 C 4.211730 3.448687 2.988991 2.428186 3.815712 15 C 5.416680 4.737019 4.467977 3.841537 5.113016 16 C 5.596184 5.324859 5.213477 4.339089 5.310380 17 H 5.854801 6.127540 5.905922 4.707531 5.083779 18 H 4.213318 4.642764 4.065509 2.714949 2.649129 19 H 6.290228 5.552814 5.048016 4.375814 5.615513 20 H 5.238161 5.069019 5.267102 4.528983 5.459565 21 H 2.213853 1.102657 2.191254 2.769203 3.811267 22 H 1.101969 2.198389 3.196018 3.683880 3.577071 23 H 2.176880 3.089438 2.914535 3.085650 2.181143 24 H 3.366448 4.033048 3.301926 2.180834 1.102716 25 H 3.442823 3.955837 3.971986 2.932700 3.207529 26 H 6.019300 5.961111 5.365579 4.144451 4.727920 27 H 6.691359 6.400696 6.275655 5.395250 6.346325 28 H 5.751470 4.903228 4.872608 4.515370 5.877078 29 H 4.379606 3.265766 2.733449 2.653871 4.147561 30 H 2.957877 2.199965 1.084830 2.152383 2.648259 6 7 8 9 10 6 C 0.000000 7 H 2.175877 0.000000 8 H 3.349614 2.973746 0.000000 9 H 2.213198 4.055759 4.451558 0.000000 10 H 1.102752 2.370706 4.258092 2.854305 0.000000 11 C 5.315921 4.707830 6.451894 5.324623 5.403068 12 C 3.783529 3.411316 5.241127 3.939284 3.911280 13 C 3.454532 3.194840 4.132552 3.430433 3.996407 14 C 4.591120 4.025415 4.356600 4.514117 5.230211 15 C 5.873152 5.001052 5.619667 5.862981 6.363654 16 C 5.974538 4.929035 6.311472 6.196828 6.202990 17 H 5.793225 5.107503 7.213285 5.964732 5.674435 18 H 3.647106 3.854754 5.721964 3.443355 3.648837 19 H 6.583453 5.962646 6.408093 6.225122 7.106101 20 H 5.831891 4.432852 6.015306 6.446926 5.988810 21 H 3.471347 2.288468 1.772715 4.578811 4.213913 22 H 2.175012 1.776510 2.348089 4.207145 2.572152 23 H 1.104709 3.050827 3.440830 2.292029 1.773290 24 H 2.227573 3.460897 4.965192 1.767510 2.334739 25 H 3.509400 2.697114 5.032341 4.268505 3.445148 26 H 5.822852 5.538980 7.025156 5.401688 5.976246 27 H 7.057845 5.991030 7.363631 7.200139 7.244560 28 H 6.452535 5.322475 5.649398 6.643768 6.986963 29 H 4.858998 4.413543 3.972043 4.680661 5.664270 30 H 2.887505 3.829747 2.440016 2.591666 3.985394 11 12 13 14 15 11 C 0.000000 12 C 1.535245 0.000000 13 C 2.534781 1.507877 0.000000 14 C 2.854239 2.499347 1.349296 0.000000 15 C 2.522417 2.985214 2.514782 1.497417 0.000000 16 C 1.533670 2.526658 2.883682 2.528051 1.536209 17 H 1.104875 2.176761 3.474655 3.911371 3.486250 18 H 2.174133 1.109647 2.159175 3.316769 3.916135 19 H 2.918016 3.591079 3.136938 2.129436 1.111243 20 H 2.173163 2.778329 3.171157 2.927978 2.174752 21 H 4.955705 3.947704 2.923538 2.984231 4.049889 22 H 6.363136 4.970596 4.474057 5.239121 6.415218 23 H 6.347202 4.815170 4.342909 5.397930 6.766662 24 H 3.977040 2.579577 2.745984 4.065934 5.148577 25 H 2.180340 1.110176 2.133130 3.104963 3.560586 26 H 1.107341 2.173477 2.913521 3.124574 2.772254 27 H 2.179910 3.489098 3.935174 3.463956 2.179642 28 H 3.472413 3.897213 3.312924 2.144697 1.108476 29 H 3.934129 3.498473 2.127696 1.089760 2.191368 30 H 5.970078 4.692021 3.457885 3.915267 5.407998 16 17 18 19 20 16 C 0.000000 17 H 2.179609 0.000000 18 H 3.478791 2.568719 0.000000 19 H 2.179481 3.881231 4.332950 0.000000 20 H 1.106840 2.521895 3.825423 3.076388 0.000000 21 H 4.633920 5.708425 4.681514 4.964698 4.270579 22 H 6.579440 6.823889 5.237303 7.321342 6.120298 23 H 6.995438 6.858428 4.602617 7.424996 6.879464 24 H 5.068663 4.418658 1.887756 5.604424 5.273657 25 H 2.901508 2.439957 1.771722 4.366406 2.715374 26 H 2.172452 1.770517 2.430351 2.734946 3.088631 27 H 1.104679 2.498440 4.325188 2.425440 1.769881 28 H 2.176792 4.322856 4.902188 1.770365 2.420648 29 H 3.495379 4.999174 4.219169 2.601081 3.833277 30 H 6.226019 6.845084 4.806212 5.872136 6.335459 21 22 23 24 25 21 H 0.000000 22 H 2.841529 0.000000 23 H 4.066537 2.372567 0.000000 24 H 4.511992 4.267296 2.958018 0.000000 25 H 3.715097 4.390055 4.608196 2.824185 0.000000 26 H 5.632861 7.094228 6.778222 4.188713 3.081248 27 H 5.665164 7.660914 8.084152 6.032845 3.870013 28 H 4.047657 6.653633 7.313662 6.030000 4.272700 29 H 2.858212 5.322522 5.498707 4.630370 4.047668 30 H 3.084577 3.559776 2.803982 3.722482 4.930558 26 27 28 29 30 26 H 0.000000 27 H 2.520887 0.000000 28 H 3.825719 2.592412 0.000000 29 H 4.107767 4.341961 2.451380 0.000000 30 H 6.193104 7.270515 5.813583 3.512654 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 -2.404496 0.164558 1.263127 2 6 0 -1.951499 1.528559 0.603165 3 6 0 -1.718754 1.095121 -0.801428 4 6 0 -0.878315 0.008498 -0.879938 5 6 0 -1.728826 -1.228716 -0.926639 6 6 0 -2.700704 -1.030308 0.300328 7 1 0 -1.600787 -0.144315 1.955514 8 1 0 -2.734894 2.296327 0.690511 9 1 0 -2.311188 -1.329030 -1.857748 10 1 0 -2.704967 -1.956565 0.898734 11 6 0 2.607778 -1.284513 0.180242 12 6 0 1.072814 -1.265552 0.157805 13 6 0 0.512629 0.002267 -0.435927 14 6 0 1.261864 1.115301 -0.578764 15 6 0 2.706584 1.207727 -0.196010 16 6 0 3.162184 0.047100 0.701382 17 1 0 2.966332 -2.121143 0.806530 18 1 0 0.699198 -2.148546 -0.400810 19 1 0 3.317191 1.227428 -1.124252 20 1 0 2.811881 0.217573 1.737394 21 1 0 -1.057593 1.915688 1.119804 22 1 0 -3.305581 0.348039 1.870346 23 1 0 -3.721675 -0.903283 -0.101996 24 1 0 -1.140721 -2.155744 -0.823029 25 1 0 0.677155 -1.368772 1.189934 26 1 0 2.991986 -1.473302 -0.841006 27 1 0 4.265307 0.012281 0.748513 28 1 0 2.900546 2.172978 0.313293 29 1 0 0.843536 2.023663 -1.011727 30 1 0 -2.543288 1.226473 -1.494065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979903 0.6152038 0.5483707 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.543838419299 0.310968790304 2.386964490931 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.687798883858 2.888557516086 1.139816597784 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.247973907752 2.069479158535 -1.514479196333 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.659774587789 0.016057971512 -1.662842637668 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.267008343125 -2.321936849229 -1.751093028413 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.103590219207 -1.946999949871 0.567536884349 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.025049052553 -0.272715858931 3.695385711164 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -5.168201537474 4.339429687664 1.304877363834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.367511835665 -2.511503135188 -3.510634791083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.111646993392 -3.697372524175 1.698361858363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 4.927986740942 -2.427377015938 0.340608608940 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 2.027325380372 -2.391547545453 0.298208967696 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 0.968729084289 0.004283987124 -0.823782770778 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 2.384577240265 2.107613514995 -1.093705300305 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 5.114701719498 2.282274187587 -0.370405599874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 49 - 52 5.975661997952 0.089006565506 1.325419228604 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 53 - 53 5.605554436904 -4.008379735729 1.524121045072 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 1.321292615990 -4.060163146213 -0.757420238686 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 6.268582716637 2.319503075077 -2.124527782646 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 5.313685423298 0.411152811473 3.283198476831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -1.998561130485 3.620126039075 2.116122329605 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -6.246643006002 0.657698283730 3.534442189897 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 -7.032945909893 -1.706957788164 -0.192744746925 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 -2.155650392369 -4.073765655828 -1.555299897966 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 1.279637345856 -2.586604406829 2.248650057890 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 5.654034612283 -2.784137553894 -1.589270228259 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 8.060262957916 0.023207017990 1.414485181149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 5.481238124463 4.106332957009 0.592037492380 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 1.594052159502 3.824169733662 -1.911887383210 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -4.806117348742 2.317698212322 -2.823374107001 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6322203639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futureREACTANToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669705882311E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=1.94D-01 Max=4.18D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=3.03D-02 Max=3.56D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=8.35D-03 Max=1.43D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.49D-03 Max=1.93D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=2.77D-04 Max=2.89D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=5.19D-05 Max=4.59D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=9.56D-06 Max=7.11D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=1.30D-06 Max=9.89D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=2.00D-07 Max=1.17D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=2.85D-08 Max=1.84D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=2.52D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.71 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 Alpha occ. eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 Alpha occ. eigenvalues -- -0.66642 -0.63148 -0.59457 -0.57734 -0.55348 Alpha occ. eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 Alpha occ. eigenvalues -- -0.47833 -0.47704 -0.46846 -0.46280 -0.44493 Alpha occ. eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40973 -0.40589 Alpha occ. eigenvalues -- -0.39602 -0.35393 -0.28276 Alpha virt. eigenvalues -- 0.00779 0.07587 0.14205 0.14539 0.14955 Alpha virt. eigenvalues -- 0.15424 0.15581 0.16830 0.17242 0.17833 Alpha virt. eigenvalues -- 0.18252 0.18867 0.19758 0.20397 0.20679 Alpha virt. eigenvalues -- 0.21190 0.21422 0.21840 0.22376 0.22563 Alpha virt. eigenvalues -- 0.22757 0.23053 0.23202 0.23451 0.23703 Alpha virt. eigenvalues -- 0.23982 0.24053 0.24104 0.24167 0.24450 Alpha virt. eigenvalues -- 0.24584 0.25044 0.25265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 1 1 C 1S 0.27571 -0.17296 0.30646 -0.10635 -0.12745 2 1PX 0.02566 -0.00616 -0.00245 0.03737 -0.03363 3 1PY 0.00233 -0.00223 0.06367 0.10056 -0.12955 4 1PZ -0.07780 0.04407 -0.00748 0.00940 -0.02168 5 2 C 1S 0.27775 -0.16348 0.32625 0.15007 -0.32382 6 1PX 0.00967 0.00843 -0.03606 0.04184 0.00254 7 1PY -0.08822 0.04862 -0.03603 0.01734 0.00219 8 1PZ -0.04792 0.02263 0.02438 -0.05326 -0.00468 9 3 C 1S 0.32770 -0.16851 0.07635 0.19702 -0.11016 10 1PX 0.03414 0.01394 -0.07859 0.06919 0.01927 11 1PY -0.10180 0.04141 0.08576 0.00415 -0.07947 12 1PZ 0.07425 -0.04044 0.10014 0.03509 -0.10340 13 4 C 1S 0.38760 -0.10013 -0.26296 0.16595 0.07038 14 1PX -0.05849 0.12110 -0.09008 0.10387 -0.06998 15 1PY 0.01204 -0.01121 0.09580 0.15390 -0.09569 16 1PZ 0.06186 -0.00621 0.00031 0.02668 -0.04306 17 5 C 1S 0.31052 -0.14311 -0.23314 -0.23311 0.32963 18 1PX 0.01275 0.02633 -0.07795 0.06220 -0.04599 19 1PY 0.08738 -0.04374 -0.01315 0.04823 -0.00400 20 1PZ 0.05321 -0.02622 0.02024 -0.04628 0.01787 21 6 C 1S 0.28292 -0.17246 0.06099 -0.30552 0.23980 22 1PX 0.05882 -0.02287 -0.04016 -0.00996 0.02374 23 1PY 0.05422 -0.03425 0.07174 0.02739 -0.06625 24 1PZ -0.02567 0.00910 0.09207 0.01639 -0.08526 25 7 H 1S 0.11671 -0.06664 0.12440 -0.04658 -0.06116 26 8 H 1S 0.09551 -0.06151 0.15067 0.05734 -0.14839 27 9 H 1S 0.11662 -0.06015 -0.09276 -0.10445 0.15549 28 10 H 1S 0.10487 -0.06372 0.02269 -0.14850 0.11450 29 11 C 1S 0.13646 0.35494 0.03100 -0.31274 -0.23905 30 1PX -0.03253 -0.03667 0.10094 0.00610 0.08688 31 1PY 0.02860 0.08110 0.06572 0.00968 0.06205 32 1PZ 0.00056 0.01092 0.02419 -0.02456 0.00034 33 12 C 1S 0.19638 0.29375 -0.26741 -0.17559 -0.31269 34 1PX -0.01160 0.07965 0.08207 -0.08676 -0.04554 35 1PY 0.04464 0.05799 -0.02590 0.08510 0.01942 36 1PZ -0.01990 -0.00983 0.04241 -0.03307 -0.00937 37 13 C 1S 0.28300 0.22975 -0.31216 0.28705 -0.07571 38 1PX -0.04409 0.13584 0.06733 -0.01177 -0.00645 39 1PY 0.00482 0.00094 0.07805 0.19138 0.09932 40 1PZ -0.00003 0.02972 0.01194 -0.05563 -0.04718 41 14 C 1S 0.17577 0.27525 -0.00117 0.38617 0.17688 42 1PX -0.03246 0.06324 0.13999 -0.06960 0.10808 43 1PY -0.06089 -0.07620 0.08817 -0.03660 0.05912 44 1PZ 0.01566 0.04011 0.02056 -0.00562 0.00691 45 15 C 1S 0.11400 0.33412 0.28731 0.13421 0.34905 46 1PX -0.02705 -0.03571 0.03871 -0.10107 -0.00934 47 1PY -0.03102 -0.07993 -0.02028 0.04786 0.02439 48 1PZ 0.00587 0.02520 0.03268 -0.04957 -0.00208 49 16 C 1S 0.11883 0.36329 0.27018 -0.16759 0.10843 50 1PX -0.03020 -0.06501 0.01062 -0.00492 0.01691 51 1PY -0.00731 -0.01254 0.05489 0.10294 0.14091 52 1PZ -0.02265 -0.06221 -0.02989 -0.01008 -0.03051 53 17 H 1S 0.04920 0.13245 0.01215 -0.15267 -0.11866 54 18 H 1S 0.08876 0.09980 -0.14444 -0.09726 -0.12996 55 19 H 1S 0.04386 0.13306 0.12595 0.05335 0.15491 56 20 H 1S 0.05037 0.14941 0.10961 -0.07194 0.04139 57 21 H 1S 0.10976 -0.05567 0.13129 0.08064 -0.14573 58 22 H 1S 0.09942 -0.06694 0.14599 -0.05398 -0.06151 59 23 H 1S 0.11452 -0.07393 0.03501 -0.13637 0.10999 60 24 H 1S 0.12144 -0.03547 -0.13206 -0.11771 0.13025 61 25 H 1S 0.08568 0.11256 -0.11165 -0.08460 -0.13757 62 26 H 1S 0.05644 0.14695 0.01529 -0.12833 -0.09603 63 27 H 1S 0.04114 0.13644 0.12745 -0.08082 0.05542 64 28 H 1S 0.03999 0.12286 0.13208 0.06224 0.16772 65 29 H 1S 0.06684 0.07882 0.00636 0.17994 0.08186 66 30 H 1S 0.11704 -0.06941 0.03735 0.05359 -0.02877 6 7 8 9 10 O O O O O Eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 1 1 C 1S -0.34898 -0.10954 0.19287 -0.08834 0.30016 2 1PX 0.04827 0.04400 0.03909 0.04716 0.03974 3 1PY 0.08971 0.13620 0.04599 0.15536 0.04691 4 1PZ -0.04713 -0.01336 0.10038 0.01247 0.16341 5 2 C 1S 0.05091 0.25062 -0.00052 0.29142 -0.12974 6 1PX 0.04575 -0.02117 -0.00025 -0.00185 -0.01442 7 1PY 0.03721 0.08216 -0.04604 0.13577 -0.13055 8 1PZ -0.14470 0.01546 0.14096 0.13195 0.15497 9 3 C 1S 0.35934 -0.02520 -0.21310 -0.26801 -0.12896 10 1PX 0.02518 -0.10663 0.07561 -0.02565 0.08509 11 1PY -0.07546 0.09373 -0.04769 0.12400 -0.14076 12 1PZ -0.03000 0.07498 0.03293 0.12247 -0.06320 13 4 C 1S 0.25566 -0.15896 0.17276 -0.13824 0.17957 14 1PX -0.17587 -0.08885 0.15549 0.10316 -0.06011 15 1PY 0.07171 -0.14272 -0.13415 -0.17339 -0.09030 16 1PZ -0.03974 -0.01669 0.05071 -0.00546 -0.05548 17 5 C 1S 0.11717 0.21096 0.01329 0.31615 0.12523 18 1PX 0.05695 0.02519 0.16345 -0.00997 0.15428 19 1PY 0.09222 -0.08753 0.01988 -0.16314 0.06933 20 1PZ -0.08191 -0.05523 -0.01978 -0.06538 -0.11069 21 6 C 1S -0.28934 -0.14961 -0.18522 -0.08004 -0.28954 22 1PX 0.04683 0.05543 0.06974 0.05688 0.12379 23 1PY -0.01573 -0.03682 0.05918 -0.08946 0.13017 24 1PZ -0.13142 -0.10705 0.06847 -0.13423 0.05472 25 7 H 1S -0.17173 -0.05510 0.13636 -0.04100 0.20505 26 8 H 1S 0.01316 0.15572 -0.01166 0.19572 -0.10026 27 9 H 1S 0.06871 0.11806 -0.03737 0.18814 0.05807 28 10 H 1S -0.16541 -0.08318 -0.09170 -0.03509 -0.18183 29 11 C 1S 0.14927 -0.16876 -0.28943 0.09302 0.23252 30 1PX 0.09615 -0.16931 0.03025 0.12709 0.05796 31 1PY 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.01836 47 1PY 0.00000 1.05955 48 1PZ 0.00000 0.00000 1.09317 49 16 C 1S 0.00000 0.00000 0.00000 1.08553 50 1PX 0.00000 0.00000 0.00000 0.00000 1.09684 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.98680 52 1PZ 0.00000 1.07933 53 17 H 1S 0.00000 0.00000 0.87819 54 18 H 1S 0.00000 0.00000 0.00000 0.86361 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.86070 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 20 H 1S 0.86809 57 21 H 1S 0.00000 0.85721 58 22 H 1S 0.00000 0.00000 0.87729 59 23 H 1S 0.00000 0.00000 0.00000 0.87279 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.86265 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.85784 62 26 H 1S 0.00000 0.86635 63 27 H 1S 0.00000 0.00000 0.87768 64 28 H 1S 0.00000 0.00000 0.00000 0.86750 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.85454 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.86143 Gross orbital populations: 1 1 1 C 1S 1.10094 2 1PX 1.12358 3 1PY 0.98063 4 1PZ 1.04523 5 2 C 1S 1.08783 6 1PX 1.12223 7 1PY 1.01914 8 1PZ 0.99747 9 3 C 1S 1.12144 10 1PX 1.05358 11 1PY 1.05368 12 1PZ 0.98548 13 4 C 1S 1.10250 14 1PX 0.95193 15 1PY 0.95323 16 1PZ 1.00513 17 5 C 1S 1.09281 18 1PX 1.06039 19 1PY 1.04873 20 1PZ 1.05850 21 6 C 1S 1.09982 22 1PX 1.07360 23 1PY 1.05177 24 1PZ 1.02038 25 7 H 1S 0.86957 26 8 H 1S 0.87180 27 9 H 1S 0.85699 28 10 H 1S 0.87747 29 11 C 1S 1.08521 30 1PX 0.99539 31 1PY 1.03401 32 1PZ 1.13083 33 12 C 1S 1.08478 34 1PX 1.00685 35 1PY 1.05148 36 1PZ 1.12658 37 13 C 1S 1.09153 38 1PX 0.95176 39 1PY 0.96107 40 1PZ 0.98250 41 14 C 1S 1.11410 42 1PX 0.98703 43 1PY 1.04004 44 1PZ 1.04470 45 15 C 1S 1.08082 46 1PX 1.01836 47 1PY 1.05955 48 1PZ 1.09317 49 16 C 1S 1.08553 50 1PX 1.09684 51 1PY 0.98680 52 1PZ 1.07933 53 17 H 1S 0.87819 54 18 H 1S 0.86361 55 19 H 1S 0.86070 56 20 H 1S 0.86809 57 21 H 1S 0.85721 58 22 H 1S 0.87729 59 23 H 1S 0.87279 60 24 H 1S 0.86265 61 25 H 1S 0.85784 62 26 H 1S 0.86635 63 27 H 1S 0.87768 64 28 H 1S 0.86750 65 29 H 1S 0.85454 66 30 H 1S 0.86143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250378 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.226660 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.214183 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.012789 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.260436 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245556 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869566 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871800 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856992 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877468 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245440 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269698 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.986862 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.185869 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.251911 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.248512 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.878186 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863615 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.860701 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.868089 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857213 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.877291 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872792 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862648 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.857836 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866355 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877682 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867504 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.854537 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861432 Mulliken charges: 1 1 C -0.250378 2 C -0.226660 3 C -0.214183 4 C -0.012789 5 C -0.260436 6 C -0.245556 7 H 0.130434 8 H 0.128200 9 H 0.143008 10 H 0.122532 11 C -0.245440 12 C -0.269698 13 C 0.013138 14 C -0.185869 15 C -0.251911 16 C -0.248512 17 H 0.121814 18 H 0.136385 19 H 0.139299 20 H 0.131911 21 H 0.142787 22 H 0.122709 23 H 0.127208 24 H 0.137352 25 H 0.142164 26 H 0.133645 27 H 0.122318 28 H 0.132496 29 H 0.145463 30 H 0.138568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002765 2 C 0.044327 3 C -0.075615 4 C -0.012789 5 C 0.019924 6 C 0.004185 11 C 0.010019 12 C 0.008851 13 C 0.013138 14 C -0.040406 15 C 0.019885 16 C 0.005717 APT charges: 1 1 C -0.239633 2 C -0.144865 3 C -0.230220 4 C -0.124946 5 C -0.198034 6 C -0.206509 7 H 0.100403 8 H 0.122282 9 H 0.141390 10 H 0.117894 11 C -0.218149 12 C -0.301531 13 C 0.091058 14 C -0.134625 15 C -0.294395 16 C -0.228998 17 H 0.112996 18 H 0.135994 19 H 0.132274 20 H 0.115813 21 H 0.117502 22 H 0.119522 23 H 0.112880 24 H 0.124210 25 H 0.126146 26 H 0.121692 27 H 0.118592 28 H 0.132790 29 H 0.113603 30 H 0.164708 Sum of APT charges = -0.00016 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019708 2 C 0.094919 3 C -0.065512 4 C -0.124946 5 C 0.067566 6 C 0.024266 11 C 0.016539 12 C -0.039391 13 C 0.091058 14 C -0.021022 15 C -0.029331 16 C 0.005407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2687 Y= -0.8825 Z= 1.0070 Tot= 1.3656 N-N= 4.126322203639D+02 E-N=-7.414514177577D+02 KE=-4.348031299014D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096158 -1.161053 2 O -1.066394 -1.131189 3 O -0.967233 -1.029297 4 O -0.958292 -1.017482 5 O -0.934482 -0.999434 6 O -0.901203 -0.959047 7 O -0.804243 -0.855991 8 O -0.781623 -0.832248 9 O -0.757360 -0.813078 10 O -0.733182 -0.789824 11 O -0.666415 -0.721145 12 O -0.631477 -0.680322 13 O -0.594567 -0.633737 14 O -0.577342 -0.625385 15 O -0.553476 -0.581476 16 O -0.547978 -0.594892 17 O -0.537662 -0.578964 18 O -0.527496 -0.573779 19 O -0.507918 -0.545688 20 O -0.496990 -0.516914 21 O -0.478329 -0.519549 22 O -0.477039 -0.523059 23 O -0.468461 -0.483561 24 O -0.462800 -0.501557 25 O -0.444927 -0.508192 26 O -0.435713 -0.472537 27 O -0.426418 -0.455466 28 O -0.415883 -0.483202 29 O -0.409725 -0.470501 30 O -0.405891 -0.444986 31 O -0.396017 -0.448703 32 O -0.353934 -0.425291 33 O -0.282758 -0.362607 34 V 0.007787 -0.330583 35 V 0.075873 -0.290178 36 V 0.142052 -0.228869 37 V 0.145394 -0.234375 38 V 0.149550 -0.223008 39 V 0.154241 -0.214513 40 V 0.155807 -0.213734 41 V 0.168296 -0.224357 42 V 0.172422 -0.228186 43 V 0.178335 -0.231463 44 V 0.182522 -0.236993 45 V 0.188670 -0.217074 46 V 0.197582 -0.234364 47 V 0.203973 -0.261543 48 V 0.206792 -0.270218 49 V 0.211898 -0.254230 50 V 0.214224 -0.263619 51 V 0.218398 -0.254328 52 V 0.223756 -0.251246 53 V 0.225627 -0.249322 54 V 0.227568 -0.250529 55 V 0.230531 -0.236106 56 V 0.232024 -0.269859 57 V 0.234507 -0.235737 58 V 0.237029 -0.266584 59 V 0.239823 -0.259683 60 V 0.240528 -0.275977 61 V 0.241035 -0.271930 62 V 0.241668 -0.261773 63 V 0.244502 -0.253483 64 V 0.245840 -0.259985 65 V 0.250439 -0.250493 66 V 0.252647 -0.245905 Total kinetic energy from orbitals=-4.348031299014D+01 Exact polarizability: 133.521 -2.099 95.200 -3.557 -0.312 64.419 Approx polarizability: 75.996 0.133 72.971 0.402 -0.981 46.205 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 --- -2.7859 -1.7880 -1.2386 0.0971 0.2241 0.4634 Low frequencies --- 37.8079 58.1940 93.1015 Diagonal vibrational polarizability: 10.9669043 10.2915714 10.0408321 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 -- 37.8078 58.1940 93.1015 Red. masses -- 3.0001 2.8475 2.5488 Frc consts -- 0.0025 0.0057 0.0130 IR Inten -- 0.1270 0.2032 0.2233 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.02 0.19 0.01 0.05 0.12 -0.01 0.00 2 6 0.03 -0.07 0.12 0.10 0.01 -0.01 -0.06 0.02 -0.07 3 6 0.00 0.05 0.08 -0.01 0.00 -0.03 -0.05 0.01 -0.07 4 6 -0.01 0.06 -0.02 -0.03 -0.01 -0.08 -0.01 0.04 -0.05 5 6 0.01 0.06 -0.10 -0.05 0.00 -0.02 0.04 0.01 -0.05 6 6 0.02 -0.04 -0.08 0.09 0.00 0.09 0.16 -0.07 0.06 7 1 0.03 -0.17 -0.01 0.27 0.02 -0.04 0.21 0.09 -0.06 8 1 0.04 -0.07 0.20 0.09 -0.01 0.05 -0.15 -0.08 -0.08 9 1 0.00 0.12 -0.10 -0.15 0.04 0.04 -0.05 0.04 0.00 10 1 0.03 -0.09 -0.15 0.18 0.00 0.09 0.35 -0.06 0.09 11 6 -0.07 0.00 0.17 -0.03 0.02 0.07 -0.10 -0.04 -0.04 12 6 -0.07 0.07 0.12 -0.03 -0.05 -0.15 -0.10 0.07 0.12 13 6 0.00 0.03 -0.02 -0.02 -0.02 -0.10 -0.04 0.05 0.03 14 6 0.05 -0.02 -0.14 -0.03 -0.01 -0.04 0.00 0.03 0.04 15 6 0.05 -0.05 -0.16 -0.06 0.00 0.05 -0.01 -0.01 0.07 16 6 -0.02 0.05 0.01 -0.15 0.04 0.14 0.03 -0.09 -0.05 17 1 -0.13 0.07 0.29 -0.09 0.03 0.13 -0.08 -0.08 -0.11 18 1 -0.09 0.03 0.19 0.10 -0.01 -0.29 -0.23 0.03 0.27 19 1 0.05 -0.22 -0.16 0.01 -0.05 0.09 0.00 0.10 0.08 20 1 -0.04 0.20 -0.03 -0.31 0.05 0.08 0.16 -0.13 0.00 21 1 0.04 -0.12 0.13 0.13 0.04 -0.09 -0.09 0.14 -0.11 22 1 0.03 -0.16 0.03 0.25 0.00 0.15 0.16 -0.08 0.07 23 1 0.02 -0.01 -0.05 0.05 -0.02 0.20 0.10 -0.21 0.18 24 1 0.02 0.06 -0.18 -0.06 -0.01 -0.12 0.08 0.02 -0.15 25 1 -0.11 0.19 0.12 -0.17 -0.17 -0.21 0.00 0.22 0.17 26 1 -0.05 -0.15 0.20 0.13 0.02 0.13 -0.22 -0.02 -0.09 27 1 -0.03 0.00 0.04 -0.15 0.08 0.31 0.03 -0.15 -0.17 28 1 0.12 0.01 -0.30 -0.08 0.03 0.01 -0.03 -0.06 0.18 29 1 0.09 -0.04 -0.23 -0.03 0.00 -0.03 0.04 0.03 0.00 30 1 -0.02 0.11 0.10 -0.04 0.03 0.02 -0.05 -0.01 -0.08 4 5 6 A A A Frequencies -- 127.2106 155.4997 208.1832 Red. masses -- 2.1277 1.7246 2.5381 Frc consts -- 0.0203 0.0246 0.0648 IR Inten -- 0.8242 1.0263 1.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 0.00 -0.11 0.04 -0.02 0.03 0.01 -0.04 2 6 0.12 -0.03 0.01 0.15 -0.02 0.03 0.07 0.01 -0.03 3 6 0.04 -0.01 -0.01 0.03 0.00 0.01 0.06 0.04 -0.04 4 6 -0.01 -0.05 -0.03 0.00 -0.02 -0.04 -0.01 -0.03 0.00 5 6 -0.04 -0.03 -0.01 -0.02 0.00 -0.03 -0.06 0.03 -0.10 6 6 -0.10 0.08 -0.07 0.06 -0.05 0.04 0.04 -0.01 -0.01 7 1 0.23 -0.16 -0.16 -0.33 0.06 0.24 0.01 0.01 -0.01 8 1 0.13 -0.02 0.06 0.32 0.15 0.11 0.10 0.03 -0.01 9 1 0.01 -0.09 -0.03 -0.08 0.06 0.00 -0.14 0.18 -0.07 10 1 -0.36 0.04 -0.14 0.25 -0.02 0.09 0.16 -0.01 0.00 11 6 -0.01 0.03 -0.03 -0.01 0.02 -0.03 0.02 0.00 0.08 12 6 -0.01 0.01 0.11 -0.02 0.01 0.04 0.02 -0.06 0.02 13 6 -0.02 -0.04 0.01 -0.01 -0.02 -0.03 -0.05 -0.05 0.11 14 6 -0.05 -0.03 -0.02 -0.01 -0.02 -0.06 -0.13 0.01 0.20 15 6 -0.08 0.06 0.07 -0.04 0.04 0.05 -0.06 0.00 -0.08 16 6 0.01 0.02 -0.03 -0.01 0.01 0.00 0.06 0.05 -0.09 17 1 0.06 0.02 -0.09 0.02 0.00 -0.07 0.01 0.08 0.21 18 1 -0.06 -0.05 0.25 -0.05 -0.03 0.12 0.09 -0.04 -0.06 19 1 -0.03 0.22 0.10 0.03 0.16 0.10 -0.26 -0.11 -0.22 20 1 0.10 -0.03 0.01 0.02 -0.03 0.01 0.19 0.11 -0.05 21 1 0.15 -0.05 -0.02 0.26 -0.24 0.02 0.08 -0.03 -0.02 22 1 0.25 -0.03 0.17 -0.27 0.15 -0.29 0.02 0.04 -0.06 23 1 -0.04 0.35 -0.14 0.01 -0.25 0.10 -0.01 -0.09 0.08 24 1 -0.06 -0.04 0.09 -0.03 -0.01 -0.11 -0.13 -0.03 -0.24 25 1 0.08 0.14 0.15 0.02 0.09 0.06 -0.02 -0.17 0.00 26 1 -0.10 0.07 -0.07 -0.06 0.06 -0.05 0.06 -0.15 0.12 27 1 0.02 0.04 -0.12 -0.01 0.01 -0.04 0.07 0.07 -0.23 28 1 -0.21 0.03 0.18 -0.16 0.01 0.15 0.10 0.03 -0.21 29 1 -0.05 -0.07 -0.11 0.01 -0.06 -0.14 -0.23 0.05 0.38 30 1 0.04 0.06 0.00 0.00 0.05 0.06 0.12 0.14 -0.07 7 8 9 A A A Frequencies -- 234.7488 254.5007 333.9719 Red. masses -- 2.2764 1.7767 2.9949 Frc consts -- 0.0739 0.0678 0.1968 IR Inten -- 0.4464 0.7055 3.2069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 0.00 0.02 0.01 0.02 -0.02 2 6 0.14 -0.04 0.00 -0.01 -0.01 0.01 -0.02 0.06 0.04 3 6 -0.06 -0.04 -0.04 -0.05 -0.02 0.01 0.10 0.10 0.04 4 6 -0.01 0.00 -0.04 -0.01 0.01 -0.03 0.03 0.05 0.08 5 6 0.11 -0.09 0.08 -0.01 0.00 0.02 0.20 -0.04 0.05 6 6 0.00 0.00 -0.03 -0.02 0.01 0.01 0.11 0.01 -0.05 7 1 -0.08 -0.05 0.06 -0.01 -0.01 0.01 -0.01 0.05 0.02 8 1 0.27 0.08 0.13 0.00 0.00 0.02 -0.09 0.00 -0.02 9 1 0.21 -0.32 0.05 -0.01 -0.04 0.02 0.31 -0.21 0.00 10 1 -0.16 0.01 -0.02 -0.05 0.00 0.01 0.02 0.02 -0.04 11 6 -0.08 -0.01 -0.01 -0.02 -0.04 0.14 -0.06 -0.06 0.01 12 6 -0.07 0.07 -0.04 -0.01 0.02 -0.08 -0.05 -0.11 -0.01 13 6 -0.02 0.10 0.00 0.01 0.02 -0.08 -0.01 -0.05 0.09 14 6 -0.03 0.12 0.11 0.02 0.02 -0.03 -0.06 -0.04 -0.08 15 6 0.02 -0.03 -0.03 -0.01 0.04 0.07 -0.12 0.06 -0.02 16 6 -0.04 -0.03 -0.01 0.12 -0.02 -0.07 -0.11 0.01 -0.09 17 1 -0.13 -0.02 0.02 -0.18 0.06 0.37 -0.04 0.02 0.11 18 1 -0.10 0.09 -0.06 0.07 0.04 -0.19 -0.02 -0.04 -0.16 19 1 -0.08 -0.19 -0.11 0.04 0.27 0.11 -0.04 0.23 0.03 20 1 -0.05 0.00 -0.02 0.40 0.00 0.02 -0.09 0.00 -0.08 21 1 0.26 -0.20 -0.08 0.01 -0.02 -0.02 -0.10 0.12 0.12 22 1 -0.04 0.06 -0.10 -0.01 0.00 0.02 -0.04 -0.04 -0.08 23 1 0.06 0.10 -0.15 -0.02 0.02 0.00 0.15 0.04 -0.17 24 1 0.22 -0.01 0.29 0.00 0.01 0.05 0.31 0.04 0.19 25 1 -0.10 0.06 -0.05 -0.16 -0.04 -0.14 -0.10 -0.27 -0.05 26 1 -0.06 -0.05 0.01 0.10 -0.30 0.23 -0.04 -0.14 0.04 27 1 -0.04 -0.08 0.02 0.14 -0.07 -0.36 -0.11 0.02 -0.12 28 1 0.22 -0.02 -0.13 -0.14 -0.02 0.25 -0.25 0.02 0.11 29 1 -0.02 0.18 0.25 0.04 0.02 -0.04 -0.12 -0.11 -0.19 30 1 -0.12 -0.06 0.04 -0.09 -0.07 0.04 0.16 0.16 -0.02 10 11 12 A A A Frequencies -- 415.1263 428.1603 456.3821 Red. masses -- 3.3924 2.7945 2.9500 Frc consts -- 0.3444 0.3018 0.3620 IR Inten -- 0.9455 11.1941 9.1545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.00 0.02 -0.03 -0.04 -0.03 -0.06 0.00 2 6 0.03 -0.13 -0.07 0.05 -0.02 -0.04 -0.02 -0.07 0.00 3 6 0.21 0.04 -0.09 -0.13 0.06 -0.09 0.09 0.23 -0.10 4 6 0.08 -0.08 0.08 -0.10 0.07 0.06 -0.09 0.07 -0.07 5 6 -0.09 0.02 0.09 0.00 0.00 0.02 0.01 0.00 0.11 6 6 -0.10 -0.07 0.08 -0.02 -0.04 -0.01 -0.02 -0.05 0.06 7 1 0.00 -0.09 -0.02 0.04 -0.04 -0.06 -0.04 -0.05 0.03 8 1 -0.03 -0.17 -0.17 0.16 0.06 0.15 -0.07 -0.12 0.02 9 1 -0.13 0.22 0.08 0.03 -0.03 0.00 0.04 -0.24 0.12 10 1 -0.05 -0.08 0.07 -0.01 -0.04 0.00 -0.02 -0.06 0.05 11 6 -0.11 -0.01 -0.01 0.00 0.10 -0.01 0.09 -0.01 0.01 12 6 -0.08 0.02 -0.03 -0.02 -0.03 -0.02 0.07 0.07 -0.02 13 6 0.06 0.10 0.08 -0.11 0.04 0.21 -0.07 -0.02 -0.11 14 6 0.07 0.10 -0.03 0.06 -0.11 -0.06 -0.07 -0.02 -0.01 15 6 0.07 0.09 -0.01 0.06 -0.03 0.01 -0.07 -0.10 0.02 16 6 -0.07 0.00 -0.05 0.10 0.03 0.05 0.06 -0.03 0.06 17 1 -0.12 0.02 0.03 0.04 0.03 -0.12 0.02 -0.04 0.01 18 1 -0.09 0.13 -0.20 0.14 0.11 -0.36 0.05 -0.03 0.15 19 1 0.11 0.15 0.03 0.11 0.00 0.04 -0.10 -0.17 0.00 20 1 -0.10 0.02 -0.07 0.18 0.04 0.07 0.11 -0.06 0.08 21 1 -0.06 -0.09 0.05 0.18 -0.17 -0.15 -0.08 -0.06 0.09 22 1 0.04 0.01 0.06 0.05 0.00 -0.01 -0.02 -0.03 0.01 23 1 -0.12 -0.11 0.13 -0.02 -0.05 0.00 -0.02 -0.08 0.04 24 1 -0.22 -0.07 -0.03 0.06 0.04 0.02 0.17 0.10 0.26 25 1 -0.16 -0.14 -0.08 -0.06 -0.45 -0.09 0.13 0.25 0.03 26 1 -0.10 -0.06 0.00 -0.04 0.21 -0.05 0.13 0.00 0.03 27 1 -0.07 -0.09 -0.01 0.11 -0.02 -0.03 0.06 0.06 0.00 28 1 0.07 0.04 0.08 -0.06 0.00 -0.01 -0.04 -0.07 -0.05 29 1 0.07 0.07 -0.09 0.16 -0.17 -0.29 -0.03 0.03 0.05 30 1 0.40 0.22 -0.27 -0.09 0.12 -0.10 0.25 0.52 -0.21 13 14 15 A A A Frequencies -- 488.6732 515.8933 550.5478 Red. masses -- 3.2224 3.7906 2.4984 Frc consts -- 0.4534 0.5944 0.4462 IR Inten -- 0.8890 0.2832 10.1260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.04 0.04 -0.19 -0.01 0.03 0.14 2 6 -0.04 -0.01 0.03 0.04 0.20 0.06 -0.03 -0.06 0.02 3 6 0.08 0.02 0.03 0.12 0.02 0.15 0.07 -0.06 0.01 4 6 0.02 -0.01 -0.12 -0.08 -0.13 0.12 0.01 -0.09 -0.04 5 6 0.02 -0.03 0.01 -0.05 -0.17 -0.02 0.01 -0.07 -0.09 6 6 0.03 0.03 0.02 -0.04 -0.12 -0.05 0.10 0.11 -0.01 7 1 -0.07 0.03 0.11 0.19 0.00 -0.36 -0.19 0.08 0.35 8 1 -0.13 -0.08 -0.08 -0.03 0.14 -0.07 -0.13 -0.13 -0.15 9 1 0.01 -0.17 0.04 0.02 -0.14 -0.06 -0.09 0.01 -0.04 10 1 -0.02 0.02 0.00 0.12 -0.01 0.13 -0.11 0.07 -0.09 11 6 -0.16 0.18 -0.01 -0.04 0.06 0.00 0.00 0.03 0.00 12 6 -0.15 -0.10 -0.01 -0.02 0.10 -0.05 0.01 0.08 -0.02 13 6 0.01 -0.11 -0.12 -0.04 0.06 -0.04 -0.05 0.08 0.08 14 6 0.07 -0.12 0.10 -0.02 0.04 -0.04 -0.06 0.06 -0.07 15 6 0.09 0.04 0.00 -0.01 -0.07 0.02 -0.07 -0.09 0.02 16 6 0.08 0.09 0.03 0.06 -0.02 0.06 0.05 -0.03 0.05 17 1 -0.02 0.10 -0.20 -0.10 -0.02 -0.08 -0.04 -0.05 -0.09 18 1 -0.01 -0.16 -0.01 0.01 0.10 -0.09 0.06 0.17 -0.21 19 1 0.03 -0.05 -0.05 -0.02 -0.17 0.01 -0.08 -0.21 0.00 20 1 0.27 0.15 0.08 0.20 -0.02 0.10 0.19 -0.06 0.10 21 1 -0.14 0.09 0.12 -0.09 0.25 0.23 -0.12 0.11 0.04 22 1 -0.07 -0.01 -0.01 0.13 -0.04 -0.05 -0.16 0.04 -0.07 23 1 0.05 0.07 -0.02 -0.09 -0.31 0.04 0.15 0.35 -0.10 24 1 0.06 0.00 0.11 -0.05 -0.17 -0.02 -0.08 -0.12 -0.15 25 1 -0.25 -0.08 -0.06 -0.06 0.07 -0.07 -0.03 -0.12 -0.06 26 1 -0.27 0.38 -0.11 -0.03 0.13 -0.02 -0.01 0.10 -0.02 27 1 0.09 -0.11 -0.14 0.07 -0.05 -0.08 0.06 0.00 -0.10 28 1 0.10 0.10 -0.14 0.04 -0.04 -0.05 0.00 -0.06 -0.06 29 1 0.01 -0.07 0.23 0.06 0.06 -0.06 0.05 0.01 -0.26 30 1 0.09 0.09 0.02 0.09 0.04 0.18 0.17 0.09 -0.07 16 17 18 A A A Frequencies -- 626.3819 654.6128 771.9381 Red. masses -- 2.2702 2.6595 1.4317 Frc consts -- 0.5248 0.6714 0.5027 IR Inten -- 11.0382 14.7440 27.1267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.03 -0.01 0.04 -0.08 0.06 0.05 2 6 0.02 -0.02 -0.04 0.01 -0.02 -0.05 -0.06 -0.05 0.01 3 6 0.00 -0.04 -0.01 -0.04 0.06 -0.08 0.00 -0.02 -0.01 4 6 0.12 0.05 0.06 -0.08 -0.02 0.30 0.00 -0.04 0.05 5 6 0.05 0.14 0.07 0.04 -0.05 -0.01 0.03 -0.03 -0.06 6 6 -0.04 -0.01 0.01 0.07 0.00 -0.02 0.00 0.09 -0.03 7 1 0.08 -0.05 -0.13 -0.10 0.06 0.20 0.22 -0.01 -0.27 8 1 0.08 0.03 0.01 0.04 -0.01 0.05 0.22 0.19 0.10 9 1 0.11 0.27 0.01 0.00 0.33 -0.05 0.13 -0.12 -0.10 10 1 0.05 -0.03 -0.01 -0.23 -0.03 -0.09 0.37 0.13 0.06 11 6 -0.04 0.04 0.02 -0.03 0.03 0.00 -0.01 0.01 0.00 12 6 -0.02 -0.04 0.01 -0.02 0.00 -0.05 0.00 0.01 -0.02 13 6 0.08 -0.02 -0.04 0.02 -0.04 -0.12 0.00 0.00 -0.01 14 6 -0.08 0.07 -0.06 0.01 -0.02 -0.01 0.00 0.00 -0.01 15 6 -0.13 -0.08 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.01 16 6 0.02 -0.01 0.07 0.01 0.01 0.02 0.00 0.00 0.01 17 1 0.06 -0.07 -0.20 -0.07 0.02 0.01 -0.03 0.00 0.00 18 1 0.03 -0.02 -0.06 -0.05 -0.12 0.19 -0.01 -0.02 0.03 19 1 -0.18 -0.31 -0.04 0.06 0.04 0.04 0.03 0.02 0.02 20 1 0.36 -0.03 0.16 0.06 0.03 0.03 0.02 0.01 0.01 21 1 0.07 -0.11 -0.06 0.09 -0.05 -0.16 0.13 -0.34 -0.04 22 1 0.08 0.00 0.08 -0.09 0.00 -0.13 0.17 -0.12 0.44 23 1 -0.05 -0.13 0.02 0.15 0.30 -0.17 -0.05 -0.21 0.08 24 1 -0.01 0.09 0.01 -0.11 -0.15 -0.33 0.01 -0.03 0.11 25 1 -0.11 -0.07 -0.03 -0.01 0.28 0.00 0.01 0.06 0.00 26 1 -0.13 0.26 -0.07 0.01 0.03 0.01 0.01 0.01 0.01 27 1 0.05 0.00 -0.30 0.01 -0.03 -0.02 0.00 -0.02 -0.01 28 1 0.01 -0.02 -0.15 -0.05 0.00 0.03 -0.03 -0.01 0.02 29 1 -0.09 0.03 -0.12 -0.08 0.08 0.28 -0.03 0.03 0.09 30 1 -0.10 -0.31 0.05 0.02 -0.01 -0.15 0.19 0.17 -0.19 19 20 21 A A A Frequencies -- 795.1857 807.3032 819.6510 Red. masses -- 1.3043 1.6706 1.7083 Frc consts -- 0.4859 0.6415 0.6762 IR Inten -- 17.1766 19.6213 22.6308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.01 -0.02 -0.06 0.00 -0.03 2 6 -0.01 0.01 0.00 -0.06 0.05 0.01 -0.03 0.04 -0.01 3 6 0.00 0.00 0.00 -0.04 0.03 0.01 0.03 -0.04 0.04 4 6 0.00 0.00 0.01 -0.02 0.00 -0.05 0.06 0.00 -0.07 5 6 0.01 -0.01 0.00 0.00 -0.07 0.01 0.08 0.02 0.07 6 6 0.01 0.00 0.00 0.03 -0.05 0.04 0.02 -0.05 0.05 7 1 0.02 0.02 -0.02 0.09 0.10 -0.11 0.15 0.06 -0.21 8 1 0.03 0.04 0.03 0.14 0.22 0.17 0.16 0.20 0.00 9 1 -0.02 0.03 0.01 -0.22 0.07 0.11 -0.16 0.36 0.15 10 1 -0.03 0.00 0.00 -0.29 -0.04 0.03 -0.30 -0.05 0.01 11 6 -0.01 0.00 -0.07 0.03 -0.07 0.06 -0.02 0.06 -0.04 12 6 0.00 -0.02 -0.05 0.02 -0.06 0.08 -0.02 0.06 -0.04 13 6 -0.01 -0.01 0.01 0.05 0.01 -0.05 -0.05 -0.01 0.03 14 6 0.02 -0.02 0.05 0.00 0.08 -0.01 -0.01 -0.07 0.02 15 6 0.00 0.07 0.09 0.02 0.06 0.01 -0.02 -0.07 -0.02 16 6 -0.03 0.03 0.00 -0.02 -0.02 -0.01 0.03 0.01 -0.01 17 1 -0.14 0.12 0.20 0.26 -0.14 -0.20 -0.20 0.11 0.15 18 1 -0.16 -0.07 0.15 0.11 0.01 -0.10 -0.03 0.03 0.03 19 1 -0.15 -0.35 -0.06 -0.02 -0.06 -0.03 0.00 0.12 0.01 20 1 0.12 -0.11 0.07 0.06 -0.01 0.01 -0.13 0.01 -0.05 21 1 0.03 -0.05 -0.02 0.09 -0.19 -0.02 0.05 -0.19 0.06 22 1 0.01 -0.02 0.03 0.02 -0.09 0.08 0.07 -0.08 0.17 23 1 0.02 0.03 -0.03 0.11 0.19 -0.14 0.13 0.14 -0.21 24 1 0.00 -0.02 -0.04 -0.03 -0.10 -0.25 -0.04 -0.07 -0.33 25 1 0.17 0.13 0.05 -0.13 -0.20 -0.02 0.05 0.09 0.00 26 1 0.17 -0.23 0.07 -0.16 0.16 -0.08 0.09 -0.12 0.05 27 1 -0.02 0.00 -0.16 -0.01 -0.01 -0.11 0.02 0.03 0.18 28 1 0.29 0.17 -0.28 0.18 0.05 -0.06 -0.20 -0.09 0.11 29 1 0.16 -0.21 -0.49 0.02 0.03 -0.12 -0.01 -0.03 0.09 30 1 0.02 0.02 -0.02 0.12 0.29 -0.12 0.07 -0.01 -0.01 22 23 24 A A A Frequencies -- 868.1093 890.5057 902.3027 Red. masses -- 1.5368 2.7151 1.6634 Frc consts -- 0.6824 1.2686 0.7979 IR Inten -- 29.6240 18.1328 46.7904 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.10 -0.01 0.22 -0.04 0.00 -0.07 2 6 0.00 0.02 0.01 0.07 0.11 -0.07 -0.02 -0.08 0.03 3 6 -0.05 -0.05 0.04 0.08 0.07 -0.05 0.07 0.09 -0.06 4 6 0.02 0.00 -0.05 -0.03 0.03 -0.01 -0.03 0.01 -0.02 5 6 -0.02 0.01 0.00 0.05 -0.03 -0.15 -0.02 -0.05 0.04 6 6 -0.01 -0.02 0.01 -0.10 -0.14 0.06 0.07 0.09 0.00 7 1 -0.03 0.01 0.03 0.08 0.02 0.00 0.06 -0.02 -0.15 8 1 -0.01 0.01 0.04 0.07 0.13 -0.29 0.00 -0.05 -0.02 9 1 -0.04 -0.03 0.03 0.09 -0.17 -0.13 -0.20 0.03 0.13 10 1 -0.07 -0.02 0.01 -0.17 -0.24 -0.16 0.04 0.14 0.11 11 6 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.01 -0.03 0.00 12 6 0.02 -0.05 -0.06 0.01 -0.01 0.00 0.02 0.01 0.00 13 6 0.00 0.03 0.09 -0.01 0.01 0.02 -0.03 0.02 0.03 14 6 0.04 -0.01 -0.09 0.02 -0.01 -0.02 0.03 -0.02 -0.03 15 6 0.01 0.01 -0.02 0.01 0.02 0.00 0.01 0.03 0.00 16 6 -0.08 0.02 0.06 -0.04 0.00 0.01 -0.06 0.00 0.02 17 1 -0.03 -0.01 0.01 0.03 -0.03 -0.03 0.04 -0.04 -0.03 18 1 -0.18 -0.10 0.19 -0.03 0.01 0.00 -0.01 0.03 -0.01 19 1 0.19 -0.05 0.10 0.06 -0.03 0.03 0.08 -0.05 0.04 20 1 0.32 0.04 0.16 0.11 0.01 0.05 0.14 -0.01 0.07 21 1 0.01 0.05 -0.03 0.00 0.11 0.00 -0.09 -0.17 0.23 22 1 -0.03 0.03 -0.10 0.10 0.10 0.40 0.03 -0.12 0.08 23 1 0.00 0.03 0.00 -0.02 0.03 -0.04 0.07 0.03 -0.05 24 1 0.02 0.03 0.02 0.24 0.09 -0.11 -0.11 -0.12 -0.11 25 1 0.23 0.17 0.06 0.06 -0.01 0.02 0.07 -0.02 0.02 26 1 0.16 0.06 0.05 0.03 0.03 0.00 0.04 0.03 0.00 27 1 -0.04 -0.08 -0.35 -0.02 -0.02 -0.14 -0.03 -0.03 -0.20 28 1 -0.09 0.05 -0.05 0.00 0.04 -0.04 0.02 0.06 -0.06 29 1 -0.15 0.17 0.47 -0.04 0.05 0.15 -0.06 0.06 0.21 30 1 0.19 0.27 -0.15 -0.24 -0.33 0.21 -0.42 -0.45 0.38 25 26 27 A A A Frequencies -- 928.7121 933.5648 939.8725 Red. masses -- 1.6115 1.8413 2.1113 Frc consts -- 0.8189 0.9455 1.0988 IR Inten -- 14.8599 2.0480 11.6726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 0.01 0.00 0.01 0.01 -0.02 0.00 2 6 0.09 -0.05 0.04 -0.01 0.01 -0.01 -0.02 0.02 -0.02 3 6 -0.07 -0.02 -0.01 -0.01 -0.02 0.01 0.02 -0.02 0.02 4 6 -0.02 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.01 0.02 5 6 0.13 -0.03 0.02 0.00 0.02 0.00 -0.02 0.04 0.01 6 6 -0.08 0.02 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.01 7 1 -0.01 -0.21 -0.12 -0.01 0.01 0.03 0.00 0.05 0.04 8 1 -0.20 -0.27 -0.19 0.01 0.01 0.03 0.05 0.07 0.03 9 1 0.03 0.38 0.00 0.04 0.02 -0.02 0.04 -0.01 -0.02 10 1 0.08 0.13 0.16 0.01 -0.02 -0.02 0.01 -0.04 -0.07 11 6 0.01 -0.03 0.03 0.00 0.04 -0.06 -0.02 -0.02 0.08 12 6 0.01 0.01 0.00 0.04 0.13 0.11 0.09 0.12 -0.05 13 6 -0.03 0.00 -0.02 0.01 -0.03 -0.05 -0.03 -0.02 -0.02 14 6 0.01 -0.03 0.02 0.07 -0.10 -0.03 0.03 -0.08 0.14 15 6 0.01 0.03 0.00 -0.03 0.00 0.08 0.01 -0.03 -0.07 16 6 -0.03 0.00 -0.01 -0.09 -0.01 -0.06 -0.16 -0.01 -0.02 17 1 0.07 -0.08 -0.09 0.00 0.17 0.15 0.03 -0.20 -0.23 18 1 0.06 0.00 -0.01 0.31 0.24 -0.32 0.14 0.11 -0.08 19 1 -0.01 0.00 -0.01 -0.01 -0.28 0.05 0.01 0.23 -0.04 20 1 0.03 0.02 0.01 0.01 -0.26 0.02 0.19 0.24 0.04 21 1 -0.13 0.33 0.07 0.02 0.01 -0.05 0.04 -0.07 -0.04 22 1 0.10 0.22 0.14 -0.02 0.00 -0.04 -0.03 -0.05 -0.05 23 1 -0.03 -0.26 -0.13 -0.01 0.00 0.01 0.01 0.04 0.03 24 1 -0.08 -0.16 -0.29 0.00 0.02 0.03 0.01 0.05 0.08 25 1 -0.03 0.04 -0.02 -0.16 -0.27 -0.04 0.03 0.18 -0.05 26 1 -0.03 0.07 -0.02 -0.10 -0.26 -0.03 0.02 0.32 -0.01 27 1 -0.02 0.00 -0.08 -0.07 0.06 -0.19 -0.12 -0.18 -0.39 28 1 0.03 0.04 -0.04 0.09 0.08 -0.15 -0.07 -0.09 0.13 29 1 0.03 -0.04 -0.04 -0.07 0.06 0.42 0.18 -0.22 -0.33 30 1 0.00 0.29 0.00 0.08 0.07 -0.08 0.06 -0.05 -0.05 28 29 30 A A A Frequencies -- 971.3841 1012.1278 1019.0392 Red. masses -- 2.2427 2.6163 1.6440 Frc consts -- 1.2468 1.5791 1.0059 IR Inten -- 17.8014 1.3570 1.9835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.06 -0.14 0.13 0.07 0.02 0.04 2 6 0.00 -0.02 0.03 0.06 0.16 -0.04 -0.10 0.03 0.03 3 6 -0.02 0.04 -0.03 -0.01 0.00 -0.04 0.05 0.07 -0.03 4 6 0.00 0.02 -0.01 -0.01 -0.03 -0.05 0.05 0.01 -0.07 5 6 0.00 -0.06 -0.03 -0.04 -0.01 0.17 0.05 -0.09 -0.01 6 6 -0.03 0.00 0.01 0.08 0.04 -0.16 -0.10 -0.01 -0.01 7 1 -0.02 -0.03 0.00 -0.01 -0.12 0.04 -0.10 0.02 0.21 8 1 -0.06 -0.07 0.09 0.03 0.12 -0.12 -0.03 0.01 0.54 9 1 -0.05 -0.03 0.00 0.07 0.28 0.01 0.21 0.24 -0.16 10 1 -0.02 0.05 0.09 0.31 -0.08 -0.27 0.04 0.06 0.12 11 6 -0.02 0.16 -0.04 0.02 0.01 0.00 0.00 -0.02 0.00 12 6 0.04 -0.10 0.05 -0.01 -0.04 0.01 -0.01 0.02 -0.01 13 6 0.06 0.02 -0.02 -0.04 0.03 0.00 0.01 0.00 0.02 14 6 0.00 0.10 0.03 0.00 0.02 -0.01 0.01 -0.02 0.00 15 6 0.02 -0.17 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 16 6 -0.11 0.00 -0.05 -0.02 0.01 -0.01 0.01 0.01 0.01 17 1 0.13 0.43 0.29 0.12 0.07 0.03 -0.08 -0.07 -0.03 18 1 0.15 -0.16 0.11 0.03 -0.07 0.05 -0.04 0.04 -0.01 19 1 0.12 0.07 0.08 0.05 -0.01 0.03 -0.02 0.01 -0.01 20 1 0.09 0.03 0.02 0.02 -0.01 0.01 0.00 0.01 0.01 21 1 0.00 0.05 -0.03 0.03 0.15 -0.05 0.18 -0.03 -0.36 22 1 0.01 0.06 0.01 -0.10 -0.39 0.09 -0.05 0.05 -0.13 23 1 -0.02 -0.03 0.00 -0.01 -0.18 -0.02 -0.13 -0.14 0.10 24 1 -0.02 -0.07 -0.08 -0.42 -0.25 0.13 -0.27 -0.26 -0.02 25 1 0.12 -0.14 0.07 0.02 -0.01 0.02 0.00 0.02 0.00 26 1 0.10 -0.10 0.05 0.00 -0.01 0.00 0.02 0.01 0.00 27 1 -0.07 -0.11 -0.20 -0.01 0.02 -0.04 0.01 0.05 0.01 28 1 0.02 -0.32 0.35 0.04 -0.03 0.04 -0.08 0.03 -0.04 29 1 0.24 0.10 -0.18 0.07 0.06 0.02 -0.04 -0.02 0.04 30 1 -0.08 0.03 0.05 -0.01 0.08 -0.02 -0.05 -0.19 0.03 31 32 33 A A A Frequencies -- 1030.8678 1059.7805 1066.6822 Red. masses -- 1.8252 1.3304 1.4705 Frc consts -- 1.1428 0.8804 0.9858 IR Inten -- 16.6152 3.3169 1.7578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.04 0.01 -0.02 -0.02 -0.02 0.01 2 6 0.01 0.02 0.00 -0.03 -0.02 -0.01 0.00 0.02 0.00 3 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.03 0.00 0.01 4 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.01 5 6 0.01 0.00 0.01 0.03 0.02 -0.02 0.00 0.00 0.01 6 6 0.00 0.01 -0.01 -0.01 -0.02 0.04 -0.01 0.03 -0.02 7 1 -0.01 -0.05 -0.01 0.02 0.15 0.07 -0.03 -0.12 -0.03 8 1 -0.04 -0.04 0.06 0.12 0.16 -0.22 -0.09 -0.11 0.24 9 1 -0.06 0.01 0.05 0.38 0.23 -0.26 -0.32 -0.17 0.22 10 1 0.03 0.00 -0.02 -0.05 -0.05 -0.02 0.05 0.03 0.00 11 6 -0.08 0.06 -0.03 -0.01 0.04 0.05 -0.02 0.04 0.08 12 6 0.10 0.03 0.04 0.03 -0.02 -0.03 0.04 0.00 -0.07 13 6 0.02 -0.08 0.01 -0.06 0.01 0.03 -0.02 0.01 0.06 14 6 -0.10 0.03 -0.04 -0.01 -0.01 -0.05 0.02 -0.03 -0.06 15 6 0.06 0.10 -0.04 0.01 0.02 0.05 -0.02 0.00 0.08 16 6 0.02 -0.10 0.06 -0.01 -0.04 -0.05 0.00 -0.03 -0.09 17 1 -0.40 -0.07 0.04 0.12 0.05 -0.01 0.14 0.03 -0.05 18 1 0.23 0.00 -0.03 0.21 -0.18 0.13 0.15 -0.16 0.14 19 1 0.02 0.07 -0.03 -0.11 -0.05 -0.05 -0.24 -0.08 -0.10 20 1 0.03 0.09 0.02 -0.09 0.02 -0.07 -0.16 0.04 -0.12 21 1 0.02 0.07 -0.06 -0.12 -0.21 0.31 0.12 0.13 -0.29 22 1 0.00 -0.02 0.02 0.00 0.04 -0.08 0.00 0.02 0.03 23 1 0.00 -0.04 -0.03 -0.02 0.10 0.10 -0.01 -0.08 -0.06 24 1 0.01 0.01 -0.04 -0.23 -0.11 0.20 0.20 0.10 -0.17 25 1 0.18 -0.18 0.06 -0.04 0.15 -0.03 -0.08 0.26 -0.06 26 1 0.18 -0.01 0.08 -0.08 0.08 -0.01 -0.16 0.14 -0.03 27 1 -0.01 -0.62 0.12 -0.02 -0.17 0.06 -0.01 -0.08 0.09 28 1 0.15 0.02 0.01 0.25 -0.04 0.05 0.28 -0.07 0.06 29 1 -0.33 -0.10 -0.07 -0.01 0.04 0.06 0.00 0.04 0.11 30 1 -0.03 0.02 0.01 -0.07 0.06 0.09 0.06 -0.14 -0.06 34 35 36 A A A Frequencies -- 1089.6180 1106.4622 1110.0409 Red. masses -- 2.3022 1.4154 2.2374 Frc consts -- 1.6104 1.0210 1.6243 IR Inten -- 5.6323 1.9719 0.7359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.18 0.03 -0.02 0.02 -0.02 0.13 0.13 0.08 2 6 0.04 -0.09 0.08 0.00 -0.03 -0.01 -0.08 -0.07 0.02 3 6 0.00 0.00 -0.05 0.05 -0.01 0.04 0.04 -0.01 0.01 4 6 0.03 0.03 -0.01 -0.03 -0.04 -0.01 -0.02 0.00 -0.01 5 6 -0.13 0.02 0.04 0.01 0.06 0.01 -0.01 0.01 0.11 6 6 0.09 -0.15 -0.08 0.01 -0.01 0.01 -0.05 -0.07 -0.18 7 1 0.13 0.21 -0.14 0.04 0.07 -0.05 -0.06 -0.03 0.19 8 1 -0.08 -0.17 0.06 -0.06 -0.11 0.16 0.25 0.31 -0.34 9 1 0.30 0.02 -0.24 0.09 0.05 -0.04 -0.14 0.04 0.15 10 1 -0.27 0.02 0.14 -0.04 -0.03 -0.03 0.12 0.02 -0.03 11 6 -0.01 0.01 0.02 0.02 0.00 -0.01 0.01 -0.01 0.00 12 6 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 13 6 0.03 -0.01 0.02 -0.09 0.01 0.00 -0.06 0.01 -0.03 14 6 0.02 -0.02 -0.01 -0.07 0.03 0.02 -0.02 0.00 -0.01 15 6 -0.03 -0.01 0.02 0.07 0.03 -0.04 0.02 0.01 0.01 16 6 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 17 1 -0.06 -0.04 -0.03 0.25 0.14 0.07 0.13 0.06 0.02 18 1 -0.05 0.03 -0.01 0.27 -0.18 0.09 -0.06 0.03 -0.02 19 1 -0.15 0.01 -0.07 0.44 -0.10 0.23 0.04 0.00 0.02 20 1 -0.05 0.06 -0.04 0.07 -0.26 0.07 0.02 0.07 0.00 21 1 0.08 0.32 -0.29 0.11 0.09 -0.27 -0.02 -0.18 0.06 22 1 -0.01 -0.33 0.20 0.01 0.00 0.03 -0.02 0.05 -0.11 23 1 0.14 0.04 -0.20 0.05 0.00 -0.09 -0.12 -0.14 0.05 24 1 -0.13 0.01 0.19 0.04 0.07 0.04 0.38 0.19 -0.41 25 1 0.04 0.02 0.01 -0.23 0.16 -0.08 0.08 -0.08 0.03 26 1 0.01 0.07 0.01 -0.20 -0.17 -0.06 0.00 -0.02 0.00 27 1 0.00 0.00 0.03 0.00 -0.05 -0.03 0.00 -0.13 0.01 28 1 0.07 -0.04 0.04 -0.18 0.13 -0.13 0.03 0.01 0.00 29 1 -0.02 0.00 0.05 -0.02 -0.01 -0.11 0.05 0.04 0.01 30 1 -0.06 0.05 0.06 0.03 -0.10 0.03 0.03 -0.10 -0.01 37 38 39 A A A Frequencies -- 1116.5908 1126.8868 1154.2523 Red. masses -- 1.5063 1.2741 1.1543 Frc consts -- 1.1065 0.9532 0.9061 IR Inten -- 5.2499 3.2879 0.1119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.00 0.01 0.00 -0.02 0.02 -0.03 2 6 0.00 -0.02 -0.03 -0.01 -0.02 -0.01 0.03 -0.03 0.01 3 6 0.04 -0.01 0.06 0.02 -0.01 0.03 0.00 -0.01 -0.01 4 6 -0.05 -0.06 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.00 5 6 0.03 0.06 0.00 0.01 0.03 0.01 0.06 -0.02 0.01 6 6 0.01 0.02 0.04 0.00 0.00 0.00 -0.06 0.02 0.01 7 1 0.04 0.05 -0.05 0.01 0.02 -0.01 0.12 0.50 0.02 8 1 -0.08 -0.12 0.16 0.00 -0.01 0.02 -0.04 -0.09 0.02 9 1 0.13 0.13 -0.07 0.02 0.02 0.00 -0.09 0.04 0.09 10 1 0.00 -0.04 -0.05 0.02 -0.03 -0.04 0.17 -0.19 -0.33 11 6 0.03 -0.03 0.00 0.06 0.03 -0.01 -0.01 0.00 0.00 12 6 -0.03 -0.02 0.03 -0.08 -0.01 0.03 0.01 0.00 0.00 13 6 -0.09 0.02 -0.07 -0.04 0.00 -0.01 0.01 0.00 0.00 14 6 -0.02 -0.01 -0.03 0.00 0.00 -0.02 0.01 0.00 0.00 15 6 0.03 -0.01 0.05 0.03 0.03 -0.04 -0.01 0.00 0.00 16 6 -0.01 0.04 0.00 -0.03 -0.04 0.02 0.00 0.00 0.00 17 1 0.20 0.06 0.02 -0.29 -0.15 -0.04 -0.04 -0.02 -0.01 18 1 -0.31 0.19 -0.12 0.14 -0.11 0.06 0.01 -0.01 0.01 19 1 -0.14 0.07 -0.07 -0.10 0.18 -0.12 -0.01 -0.01 0.00 20 1 0.04 0.35 -0.04 0.06 -0.31 0.09 -0.01 0.02 -0.01 21 1 0.11 0.04 -0.25 0.04 0.00 -0.10 0.02 0.10 -0.08 22 1 0.02 0.07 0.01 0.01 0.04 0.00 -0.11 -0.42 -0.02 23 1 0.05 0.02 -0.08 0.01 0.00 -0.02 -0.18 0.21 0.38 24 1 0.03 0.05 0.07 0.04 0.04 -0.02 0.09 0.00 -0.12 25 1 0.34 -0.30 0.12 -0.12 -0.04 0.00 0.00 0.00 0.00 26 1 0.12 0.02 0.03 0.34 0.14 0.09 0.01 0.01 0.00 27 1 -0.01 -0.27 0.01 0.00 0.44 -0.15 0.00 0.01 0.00 28 1 0.18 -0.05 0.07 0.41 -0.20 0.23 -0.03 0.01 -0.01 29 1 0.17 0.14 0.11 -0.05 -0.01 0.01 0.02 0.01 0.00 30 1 0.04 -0.07 0.03 0.02 -0.03 0.02 -0.09 0.16 0.14 40 41 42 A A A Frequencies -- 1158.3891 1166.2128 1177.6099 Red. masses -- 1.1461 1.1799 1.3706 Frc consts -- 0.9061 0.9455 1.1199 IR Inten -- 0.5255 1.2243 0.6315 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.01 2 6 0.03 0.02 -0.01 0.00 0.01 0.02 -0.01 -0.02 -0.04 3 6 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.04 4 6 0.00 0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 5 6 0.01 0.02 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 -0.05 0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.05 0.28 0.13 -0.01 -0.02 -0.01 0.02 0.04 0.01 8 1 0.04 0.03 -0.13 -0.01 -0.01 0.06 0.01 0.01 -0.07 9 1 0.02 0.01 -0.03 0.00 0.02 0.00 0.02 0.05 -0.01 10 1 -0.14 0.33 0.49 0.02 -0.05 -0.07 0.01 0.03 0.03 11 6 0.01 0.00 0.00 0.00 0.01 0.02 -0.08 0.04 0.09 12 6 -0.01 0.00 0.00 0.00 0.04 -0.05 0.06 0.00 -0.03 13 6 -0.01 0.00 -0.01 0.02 -0.04 0.01 0.01 -0.02 -0.01 14 6 -0.01 0.00 0.00 -0.03 -0.02 -0.01 -0.01 0.02 0.01 15 6 0.01 0.01 0.00 0.03 0.01 -0.04 0.01 0.00 0.01 16 6 0.00 0.00 0.01 -0.01 -0.02 0.06 0.01 -0.02 -0.08 17 1 0.06 0.04 0.02 0.38 0.25 0.12 -0.16 -0.12 -0.07 18 1 -0.03 0.02 -0.01 -0.33 0.21 -0.11 -0.18 0.07 0.00 19 1 -0.01 0.02 -0.01 -0.09 0.15 -0.10 0.31 -0.18 0.20 20 1 0.02 -0.02 0.02 0.09 -0.22 0.12 -0.12 -0.28 -0.06 21 1 0.01 0.01 0.01 -0.03 0.01 0.06 0.04 -0.03 -0.12 22 1 -0.16 -0.54 -0.10 0.01 0.01 0.01 0.00 0.06 -0.02 23 1 0.03 -0.25 -0.25 -0.02 0.05 0.07 0.02 -0.05 -0.08 24 1 0.12 0.09 -0.05 0.00 -0.02 0.00 0.01 0.01 0.01 25 1 -0.01 0.00 0.00 0.10 0.05 0.00 0.51 -0.23 0.13 26 1 -0.01 -0.01 0.00 -0.34 -0.15 -0.08 -0.17 0.16 0.01 27 1 0.00 -0.01 -0.01 0.00 0.08 -0.01 0.01 0.38 0.01 28 1 0.05 -0.02 0.03 0.26 -0.17 0.21 0.00 0.02 -0.03 29 1 -0.03 -0.01 -0.01 -0.34 -0.18 -0.05 -0.03 -0.01 -0.02 30 1 0.03 -0.03 -0.04 -0.01 0.00 -0.02 -0.09 0.14 0.17 43 44 45 A A A Frequencies -- 1183.7563 1198.6104 1213.1301 Red. masses -- 1.5530 1.4275 1.5097 Frc consts -- 1.2822 1.2084 1.3090 IR Inten -- 0.8265 1.0914 1.5011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.02 0.02 0.01 2 6 0.03 0.06 0.12 0.00 -0.01 -0.02 -0.02 0.01 0.02 3 6 -0.01 -0.04 -0.13 -0.01 0.01 0.02 0.00 -0.01 -0.05 4 6 0.01 -0.03 0.00 0.01 0.03 0.00 -0.02 -0.06 0.00 5 6 0.01 0.02 0.00 0.00 -0.02 0.00 0.02 0.05 -0.01 6 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 7 1 -0.05 -0.11 -0.01 0.01 0.02 0.00 0.00 0.02 0.04 8 1 -0.05 -0.05 0.29 0.01 0.01 -0.07 0.02 0.04 0.11 9 1 0.08 0.04 -0.04 -0.04 -0.04 0.02 -0.08 -0.02 0.06 10 1 -0.02 -0.05 -0.04 0.00 0.00 0.00 0.01 -0.05 -0.07 11 6 0.01 0.02 0.03 0.10 0.03 0.01 -0.04 -0.07 -0.06 12 6 -0.02 0.00 0.00 -0.10 0.03 0.00 0.04 0.02 0.00 13 6 -0.05 -0.01 -0.03 0.04 -0.04 0.02 0.01 -0.04 0.03 14 6 -0.03 0.00 0.00 -0.03 0.00 0.01 -0.04 0.01 -0.02 15 6 0.02 0.00 0.02 0.00 -0.01 0.04 0.03 -0.05 0.05 16 6 0.00 -0.01 -0.05 -0.01 -0.03 -0.08 0.01 0.11 0.01 17 1 -0.04 -0.06 -0.04 0.12 0.05 0.00 -0.22 -0.13 -0.05 18 1 -0.06 0.02 -0.01 -0.23 0.16 -0.10 0.12 -0.05 0.02 19 1 0.22 -0.12 0.15 0.35 -0.28 0.26 0.21 -0.04 0.17 20 1 -0.04 -0.03 -0.05 -0.03 0.23 -0.11 0.06 0.49 -0.04 21 1 -0.14 0.04 0.39 0.02 0.00 -0.07 -0.04 0.00 0.07 22 1 -0.03 -0.18 0.02 0.01 0.03 0.00 0.00 0.01 -0.02 23 1 -0.04 0.11 0.13 -0.01 0.00 0.02 0.06 -0.13 -0.20 24 1 0.12 0.07 -0.07 -0.06 -0.05 0.01 -0.03 0.03 0.09 25 1 0.16 -0.10 0.05 -0.22 0.14 -0.04 -0.14 0.05 -0.06 26 1 0.10 0.13 0.04 0.35 0.23 0.07 -0.23 -0.20 -0.10 27 1 0.00 0.07 -0.01 -0.01 -0.16 0.01 0.01 0.27 -0.05 28 1 0.05 0.02 -0.03 0.09 -0.04 0.03 0.33 -0.17 0.18 29 1 0.02 0.02 -0.01 -0.39 -0.20 -0.06 -0.11 -0.04 -0.02 30 1 0.21 -0.39 -0.44 -0.04 0.10 0.08 -0.12 0.12 0.13 46 47 48 A A A Frequencies -- 1218.8494 1223.2082 1231.6061 Red. masses -- 1.3061 1.2085 1.3971 Frc consts -- 1.1432 1.0654 1.2486 IR Inten -- 3.6383 4.7046 1.1708 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 -0.03 -0.03 -0.03 0.00 0.01 0.02 2 6 -0.03 -0.03 0.09 0.00 -0.01 0.01 0.05 -0.04 -0.04 3 6 0.01 0.00 -0.03 0.00 0.02 0.04 -0.03 0.04 0.10 4 6 0.00 0.00 0.02 0.01 0.06 -0.01 0.02 0.10 0.00 5 6 0.07 0.04 -0.06 -0.02 -0.06 0.01 0.01 -0.04 -0.01 6 6 -0.02 -0.01 0.05 0.02 0.02 0.03 -0.01 -0.02 -0.04 7 1 -0.07 -0.26 -0.03 -0.09 -0.35 -0.09 0.15 0.39 0.01 8 1 0.22 0.28 -0.32 0.07 0.10 -0.32 -0.06 -0.13 -0.07 9 1 -0.33 -0.05 0.21 0.21 0.08 -0.15 -0.20 -0.11 0.13 10 1 -0.03 -0.11 -0.14 -0.05 0.10 0.16 0.02 -0.03 -0.07 11 6 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.01 -0.01 0.00 12 6 -0.02 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 13 6 -0.01 0.01 -0.01 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 14 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 15 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.01 17 1 0.04 0.01 0.00 -0.08 -0.05 -0.02 -0.04 -0.04 -0.02 18 1 0.00 0.01 -0.03 0.09 -0.05 0.02 0.12 -0.05 0.01 19 1 -0.02 0.02 -0.02 0.11 -0.01 0.08 0.09 0.00 0.06 20 1 0.00 -0.07 0.01 0.03 0.19 -0.01 0.03 0.15 -0.01 21 1 0.06 0.26 -0.27 0.11 0.12 -0.29 -0.01 -0.08 0.10 22 1 -0.07 -0.21 -0.08 -0.04 -0.15 0.00 0.02 0.11 0.00 23 1 0.04 -0.08 -0.09 -0.11 0.27 0.41 -0.01 -0.08 -0.06 24 1 -0.30 -0.14 0.36 0.13 0.03 -0.16 -0.31 -0.20 0.11 25 1 0.09 -0.02 0.04 0.02 -0.03 0.00 0.16 -0.07 0.05 26 1 0.02 0.02 0.01 -0.14 -0.11 -0.04 -0.16 -0.11 -0.04 27 1 0.00 -0.03 0.01 0.01 0.10 -0.01 0.00 0.07 -0.01 28 1 -0.03 0.02 -0.03 0.15 -0.06 0.06 0.12 -0.04 0.03 29 1 0.04 0.02 0.01 -0.04 -0.01 -0.01 -0.03 -0.01 -0.01 30 1 0.01 -0.06 -0.04 0.10 -0.12 -0.10 0.27 -0.38 -0.36 49 50 51 A A A Frequencies -- 1260.6972 1266.0068 1268.3510 Red. masses -- 1.7384 1.1277 1.1785 Frc consts -- 1.6278 1.0649 1.1170 IR Inten -- 2.7584 59.4312 2.8894 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 4 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.06 -0.02 0.01 0.03 0.01 0.01 -0.02 -0.01 8 1 0.00 0.00 0.08 0.02 0.02 -0.04 0.00 0.00 0.02 9 1 0.02 -0.03 -0.01 0.01 0.00 -0.01 -0.01 -0.03 0.01 10 1 0.03 0.01 0.02 -0.03 -0.03 -0.05 -0.03 0.00 0.00 11 6 0.10 0.06 0.01 -0.01 -0.01 0.00 0.04 0.02 0.01 12 6 -0.10 0.01 -0.03 0.05 0.06 -0.02 -0.01 0.05 -0.03 13 6 0.00 0.04 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 14 6 0.08 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 15 6 -0.05 0.08 -0.04 0.05 0.02 0.00 -0.07 -0.04 0.01 16 6 -0.02 -0.13 0.04 0.00 0.03 0.00 0.00 -0.04 0.02 17 1 -0.05 -0.06 -0.05 0.05 -0.02 -0.05 0.01 0.04 0.06 18 1 0.23 -0.18 0.09 -0.28 -0.14 0.47 -0.12 -0.16 0.37 19 1 -0.07 -0.33 -0.06 -0.12 -0.34 -0.11 0.16 0.48 0.15 20 1 0.03 0.45 -0.05 -0.06 -0.05 -0.02 -0.06 0.06 -0.02 21 1 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.01 0.00 0.01 22 1 -0.03 -0.02 -0.03 0.01 0.01 0.01 -0.01 0.00 -0.02 23 1 0.02 0.03 -0.03 0.00 -0.06 -0.01 -0.01 -0.03 0.01 24 1 0.05 0.05 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 25 1 0.32 -0.17 0.10 -0.30 -0.46 -0.19 -0.09 -0.40 -0.10 26 1 -0.32 -0.30 -0.07 0.08 0.00 0.03 -0.09 0.00 -0.04 27 1 0.00 0.10 -0.05 0.00 -0.02 -0.08 0.00 -0.06 -0.06 28 1 -0.21 -0.04 0.21 -0.22 -0.09 0.30 0.30 0.14 -0.44 29 1 -0.11 -0.08 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.00 30 1 -0.07 0.12 0.10 0.04 -0.07 -0.06 -0.03 0.06 0.04 52 53 54 A A A Frequencies -- 1275.3302 1278.6233 1285.9939 Red. masses -- 1.0936 1.1182 1.2391 Frc consts -- 1.0480 1.0771 1.2073 IR Inten -- 17.9044 4.5128 7.9747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.06 0.01 0.00 -0.06 0.00 -0.05 -0.03 2 6 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.04 0.05 3 6 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 4 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 5 6 0.00 0.02 0.01 -0.01 0.02 0.02 -0.04 0.00 0.04 6 6 -0.04 -0.03 0.01 -0.05 -0.04 0.02 0.00 0.07 0.05 7 1 0.35 -0.07 -0.41 -0.29 0.00 0.30 0.05 0.24 0.05 8 1 0.08 0.06 0.07 -0.04 -0.02 -0.09 0.26 0.25 -0.01 9 1 0.06 -0.12 -0.01 0.07 -0.14 -0.01 0.31 -0.25 -0.15 10 1 0.37 0.07 0.14 0.52 0.03 0.10 -0.05 -0.15 -0.25 11 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.01 13 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 15 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 17 1 0.01 0.01 0.00 0.00 0.01 0.01 -0.03 0.04 0.06 18 1 -0.01 0.00 0.02 -0.02 0.00 0.03 0.00 0.03 -0.06 19 1 -0.01 0.00 -0.01 0.00 0.02 0.00 0.01 0.01 0.01 20 1 0.00 -0.03 0.00 -0.02 0.00 -0.01 -0.10 0.04 -0.04 21 1 -0.07 0.11 0.03 0.05 -0.05 -0.04 -0.11 0.36 -0.07 22 1 -0.31 0.08 -0.44 0.22 -0.12 0.31 0.06 0.17 0.02 23 1 0.10 0.35 -0.17 0.16 0.41 -0.33 0.04 -0.27 -0.18 24 1 -0.07 -0.04 -0.10 -0.11 -0.06 -0.11 -0.03 -0.05 -0.41 25 1 -0.03 -0.01 -0.01 -0.01 -0.03 -0.01 0.01 0.07 0.01 26 1 0.02 0.02 0.01 0.00 0.01 0.00 -0.03 0.05 -0.02 27 1 0.00 -0.01 0.01 0.00 0.00 -0.02 0.01 0.02 -0.09 28 1 -0.01 0.00 0.00 0.01 0.00 -0.02 0.01 0.01 -0.02 29 1 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.04 -0.03 0.00 30 1 0.00 -0.03 -0.01 0.02 -0.03 -0.03 0.05 -0.10 -0.10 55 56 57 A A A Frequencies -- 1289.2707 1293.3010 1296.7551 Red. masses -- 1.0976 1.2665 1.1180 Frc consts -- 1.0749 1.2481 1.1077 IR Inten -- 23.4871 5.1993 73.1541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.04 -0.01 2 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 -0.02 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.01 0.00 5 6 0.01 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.06 -0.02 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 7 1 0.00 -0.03 -0.02 -0.01 -0.02 0.01 -0.02 0.14 0.08 8 1 -0.04 -0.04 0.00 -0.02 -0.02 -0.01 0.27 0.22 0.20 9 1 -0.05 0.06 0.02 0.07 -0.23 -0.01 -0.15 0.44 0.02 10 1 0.00 0.02 0.03 -0.06 0.00 0.00 0.15 0.05 0.07 11 6 0.04 -0.05 -0.02 0.07 -0.05 0.00 0.02 -0.01 0.00 12 6 0.00 -0.01 0.00 -0.04 0.03 -0.02 0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.00 15 6 0.01 0.01 0.00 0.04 -0.01 0.02 -0.01 0.00 0.00 16 6 0.03 0.01 0.05 -0.06 0.04 -0.06 -0.02 -0.01 -0.02 17 1 -0.22 0.19 0.42 -0.27 0.06 0.29 -0.09 0.03 0.11 18 1 0.03 0.01 -0.04 0.07 -0.06 0.06 -0.02 -0.01 0.03 19 1 -0.01 -0.07 -0.01 -0.08 -0.01 -0.07 -0.01 -0.01 0.00 20 1 -0.44 -0.01 -0.13 0.45 -0.10 0.14 0.17 0.03 0.04 21 1 0.02 -0.05 0.01 0.02 -0.03 0.00 -0.21 0.36 0.05 22 1 -0.02 -0.02 -0.01 0.00 -0.02 0.01 0.09 0.13 0.10 23 1 -0.01 0.03 0.03 -0.02 -0.04 0.04 0.03 0.12 -0.07 24 1 0.02 0.02 0.07 -0.12 -0.08 -0.17 0.27 0.17 0.33 25 1 0.03 0.04 0.01 0.08 -0.10 0.01 -0.04 -0.02 -0.02 26 1 -0.21 0.43 -0.18 -0.26 0.33 -0.18 -0.07 0.10 -0.06 27 1 0.04 -0.08 -0.45 -0.06 -0.08 0.42 -0.02 0.02 0.16 28 1 -0.03 -0.02 0.06 -0.09 0.02 0.00 -0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.05 0.04 0.01 0.00 -0.01 0.00 30 1 0.00 -0.01 0.00 -0.03 0.07 0.05 0.02 -0.05 -0.04 58 59 60 A A A Frequencies -- 1302.0558 1310.7891 1314.9345 Red. masses -- 1.3685 1.4671 1.5972 Frc consts -- 1.3669 1.4851 1.6271 IR Inten -- 3.9601 8.8532 7.0154 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 2 6 0.00 0.03 0.06 0.00 -0.01 -0.03 -0.01 0.02 0.07 3 6 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 4 6 -0.05 -0.02 -0.03 0.01 0.01 0.01 0.02 0.02 0.00 5 6 -0.02 -0.03 0.01 0.02 0.03 0.00 -0.04 -0.06 0.00 6 6 -0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 0.02 0.03 7 1 0.09 -0.01 -0.09 -0.02 -0.04 0.01 0.09 0.12 -0.04 8 1 -0.23 -0.17 -0.30 0.04 0.02 0.08 -0.10 -0.05 -0.21 9 1 0.05 0.25 -0.07 -0.01 -0.16 0.04 0.01 0.18 -0.05 10 1 0.09 -0.13 -0.21 -0.05 0.05 0.09 0.13 -0.08 -0.13 11 6 -0.03 -0.01 -0.02 0.01 0.05 -0.01 0.12 0.08 0.04 12 6 0.06 -0.04 0.02 0.07 -0.03 0.02 -0.04 0.00 -0.02 13 6 0.02 0.04 0.00 -0.02 -0.04 0.01 0.03 -0.06 0.03 14 6 0.06 0.00 0.02 -0.05 -0.03 0.00 -0.07 0.00 -0.02 15 6 -0.05 0.02 -0.02 -0.04 0.08 -0.05 0.05 -0.01 0.02 16 6 0.00 -0.06 -0.01 0.00 -0.11 0.02 -0.03 0.04 0.00 17 1 -0.06 0.13 0.19 -0.09 0.06 0.10 -0.27 -0.26 -0.19 18 1 -0.10 0.04 -0.01 -0.37 0.20 -0.07 -0.18 0.09 -0.05 19 1 0.02 -0.03 0.02 0.14 -0.09 0.09 -0.03 0.05 -0.02 20 1 0.21 0.16 0.03 0.09 0.21 -0.01 -0.12 -0.15 0.00 21 1 0.23 -0.30 -0.12 -0.06 0.05 0.05 0.14 -0.13 -0.10 22 1 -0.08 -0.01 -0.13 0.00 -0.03 0.02 -0.01 0.13 -0.07 23 1 0.07 -0.10 -0.21 -0.04 0.05 0.11 0.07 -0.03 -0.19 24 1 0.17 0.11 0.09 -0.15 -0.10 -0.06 0.17 0.09 0.07 25 1 -0.14 0.05 -0.05 -0.28 0.13 -0.10 -0.06 0.09 -0.02 26 1 0.00 0.18 -0.05 -0.09 0.02 -0.05 -0.27 -0.28 -0.04 27 1 -0.01 0.17 0.23 0.00 0.18 0.07 -0.01 -0.24 -0.17 28 1 0.00 0.00 -0.02 0.13 -0.03 0.06 -0.02 0.02 -0.03 29 1 -0.12 -0.08 -0.01 0.54 0.27 0.07 0.31 0.17 0.04 30 1 0.08 -0.16 -0.13 -0.02 0.03 0.04 -0.02 0.01 -0.01 61 62 63 A A A Frequencies -- 1332.0945 1339.4921 1342.9321 Red. masses -- 1.6978 1.6863 1.8937 Frc consts -- 1.7751 1.7826 2.0122 IR Inten -- 9.6769 16.3835 9.6929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 -0.01 -0.02 -0.03 0.00 -0.02 -0.04 0.00 2 6 -0.02 0.04 0.14 0.00 0.00 0.03 0.00 0.00 0.03 3 6 0.01 -0.03 -0.09 0.00 0.02 0.00 0.00 0.01 0.00 4 6 0.05 0.00 0.02 -0.05 -0.05 -0.02 -0.07 -0.07 -0.01 5 6 0.00 0.01 -0.01 0.04 0.06 0.00 0.05 0.07 0.00 6 6 0.01 -0.02 -0.05 0.02 -0.02 -0.05 0.02 -0.03 -0.05 7 1 0.14 0.42 0.02 0.03 0.14 0.02 0.03 0.14 0.02 8 1 -0.08 0.00 -0.24 0.00 0.02 -0.07 0.00 0.02 -0.06 9 1 -0.08 -0.04 0.05 -0.03 -0.04 0.04 -0.03 -0.06 0.05 10 1 0.01 0.15 0.22 -0.08 0.13 0.19 -0.10 0.14 0.21 11 6 -0.05 -0.05 -0.02 0.02 0.05 0.00 0.05 0.03 0.02 12 6 -0.03 0.04 -0.01 0.04 -0.04 0.01 0.05 -0.08 0.02 13 6 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.01 0.07 -0.02 14 6 -0.02 -0.01 0.00 -0.02 0.03 -0.02 0.10 0.00 0.03 15 6 -0.01 0.03 -0.02 0.13 -0.06 0.09 -0.12 0.00 -0.05 16 6 0.02 -0.02 0.01 -0.04 -0.08 -0.01 0.01 0.09 -0.01 17 1 0.23 0.14 0.07 -0.13 -0.04 0.00 -0.30 -0.19 -0.08 18 1 0.17 -0.07 0.02 -0.18 0.08 -0.03 -0.18 0.07 -0.02 19 1 0.07 -0.06 0.04 -0.27 0.19 -0.17 0.13 -0.09 0.09 20 1 0.02 0.05 -0.01 -0.01 0.24 -0.04 -0.01 -0.28 0.05 21 1 0.18 -0.05 -0.18 0.03 0.02 -0.05 0.03 0.02 -0.05 22 1 0.11 0.48 0.03 0.06 0.15 0.04 0.06 0.16 0.05 23 1 -0.04 0.15 0.12 -0.07 0.10 0.19 -0.07 0.10 0.21 24 1 0.00 0.01 0.03 -0.09 -0.04 0.01 -0.10 -0.04 0.01 25 1 0.10 -0.06 0.03 -0.11 0.07 -0.04 -0.10 0.05 -0.03 26 1 0.16 0.12 0.04 -0.09 -0.05 -0.03 -0.19 -0.12 -0.04 27 1 0.01 0.09 0.03 0.00 0.32 -0.14 -0.02 -0.43 0.10 28 1 0.07 -0.04 0.06 -0.33 0.22 -0.28 0.16 -0.15 0.16 29 1 0.15 0.07 0.02 -0.28 -0.11 -0.04 -0.21 -0.14 -0.02 30 1 -0.07 0.11 0.06 0.04 -0.10 -0.08 0.04 -0.11 -0.07 64 65 66 A A A Frequencies -- 1403.4168 1625.3963 1759.0546 Red. masses -- 4.2320 9.1655 9.8017 Frc consts -- 4.9110 14.2668 17.8693 IR Inten -- 19.0658 1.0421 2.0514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.02 0.04 -0.02 -0.02 0.00 0.00 0.00 3 6 0.07 -0.12 -0.07 -0.33 0.44 0.08 0.00 0.02 0.00 4 6 0.23 0.18 0.10 0.48 -0.43 0.02 -0.03 -0.03 -0.01 5 6 -0.06 -0.09 -0.02 -0.04 0.00 -0.03 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 -0.02 -0.01 0.09 -0.04 0.03 -0.30 0.00 0.00 0.00 9 1 -0.07 -0.15 0.03 -0.04 -0.09 0.01 0.00 0.00 -0.02 10 1 0.08 -0.07 -0.10 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 6 0.12 -0.12 0.07 -0.01 0.00 0.00 0.00 -0.06 0.02 13 6 -0.27 0.15 -0.14 -0.13 0.04 -0.03 0.34 0.54 -0.07 14 6 0.00 -0.03 0.01 -0.01 -0.02 0.00 -0.40 -0.46 0.04 15 6 0.05 -0.01 0.02 0.01 0.01 0.00 0.06 0.03 0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 -0.21 -0.09 0.02 0.00 0.00 0.00 -0.04 -0.01 0.00 18 1 -0.24 0.09 -0.01 -0.02 0.00 0.00 0.14 -0.11 0.14 19 1 -0.02 0.00 -0.03 0.02 0.00 0.00 0.10 0.00 0.11 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.02 -0.03 0.00 0.00 0.02 0.01 0.00 0.00 0.00 22 1 -0.02 0.01 -0.02 -0.01 -0.04 0.01 0.00 0.00 0.00 23 1 0.04 -0.03 -0.13 0.00 0.00 -0.02 0.00 0.00 0.00 24 1 -0.05 -0.06 -0.03 0.27 0.12 0.00 0.00 0.01 0.00 25 1 -0.15 -0.03 -0.06 -0.01 -0.01 -0.01 0.10 -0.10 -0.01 26 1 -0.09 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 27 1 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.03 -0.02 28 1 -0.01 0.01 0.00 0.01 0.00 0.01 0.20 -0.08 0.01 29 1 -0.45 -0.23 -0.06 -0.02 -0.01 0.02 0.14 -0.17 0.09 30 1 -0.09 0.35 0.24 -0.24 -0.06 -0.08 0.02 0.00 -0.03 67 68 69 A A A Frequencies -- 2654.4401 2662.3980 2663.1191 Red. masses -- 1.0812 1.0790 1.0795 Frc consts -- 4.4885 4.5062 4.5110 IR Inten -- 15.4145 1.5972 18.6373 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.02 0.01 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.02 0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.01 6 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.01 -0.01 0.01 7 1 -0.08 0.03 -0.08 0.22 -0.09 0.20 0.14 -0.05 0.13 8 1 0.02 -0.02 0.00 -0.09 0.09 0.01 -0.06 0.06 0.01 9 1 -0.14 -0.04 -0.23 0.11 0.03 0.18 0.05 0.01 0.08 10 1 -0.01 -0.17 0.11 0.02 0.28 -0.17 0.01 0.15 -0.09 11 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 12 6 0.00 -0.03 -0.05 0.00 -0.01 -0.03 0.00 -0.01 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.05 16 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.03 0.00 0.02 17 1 -0.05 0.10 -0.07 -0.06 0.13 -0.08 -0.01 0.01 -0.01 18 1 0.20 0.49 0.27 0.10 0.22 0.12 0.07 0.16 0.09 19 1 0.00 0.00 -0.01 0.17 0.02 -0.24 -0.33 -0.03 0.47 20 1 -0.01 0.00 0.03 -0.06 0.04 0.21 0.09 -0.05 -0.31 21 1 0.02 0.01 0.01 -0.10 -0.05 -0.06 -0.07 -0.03 -0.04 22 1 -0.07 0.01 0.05 0.20 -0.04 -0.15 0.12 -0.03 -0.09 23 1 0.21 -0.02 0.08 -0.35 0.03 -0.13 -0.19 0.02 -0.07 24 1 -0.21 0.37 -0.03 0.11 -0.19 0.01 0.04 -0.07 0.01 25 1 -0.17 -0.07 0.43 -0.11 -0.04 0.26 -0.07 -0.03 0.17 26 1 0.07 -0.04 -0.17 0.08 -0.05 -0.20 0.00 0.00 -0.01 27 1 -0.02 0.00 0.00 -0.16 0.00 -0.02 0.26 -0.01 0.03 28 1 0.00 0.00 0.00 -0.05 -0.22 -0.10 0.11 0.44 0.21 29 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 30 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 70 71 72 A A A Frequencies -- 2670.0828 2676.0762 2684.0213 Red. masses -- 1.0831 1.0850 1.0898 Frc consts -- 4.5496 4.5779 4.6255 IR Inten -- 5.9526 7.8817 28.2979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.01 0.01 0.01 0.00 0.00 -0.04 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.03 -0.02 0.02 6 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.03 -0.03 0.03 7 1 0.32 -0.12 0.30 0.05 -0.02 0.05 0.00 -0.01 0.00 8 1 -0.21 0.22 0.04 -0.07 0.08 0.01 0.21 -0.22 -0.04 9 1 -0.17 -0.05 -0.28 -0.03 -0.01 -0.06 -0.14 -0.04 -0.24 10 1 0.00 -0.08 0.05 -0.01 -0.12 0.08 0.02 0.34 -0.21 11 6 0.00 0.01 -0.02 0.00 -0.02 0.05 0.00 0.01 -0.01 12 6 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.01 0.01 -0.02 -0.03 0.00 -0.01 -0.01 16 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.03 0.00 -0.02 17 1 0.06 -0.13 0.09 -0.16 0.35 -0.24 0.05 -0.11 0.08 18 1 -0.03 -0.07 -0.03 -0.09 -0.22 -0.13 -0.01 -0.01 0.00 19 1 0.05 0.01 -0.07 -0.15 -0.02 0.21 -0.07 -0.01 0.10 20 1 0.01 -0.01 -0.04 -0.10 0.05 0.34 -0.07 0.04 0.25 21 1 -0.25 -0.13 -0.16 -0.09 -0.04 -0.05 0.25 0.13 0.16 22 1 0.33 -0.07 -0.25 0.07 -0.01 -0.05 -0.03 0.01 0.02 23 1 0.05 0.00 0.02 0.13 -0.01 0.05 -0.38 0.03 -0.14 24 1 -0.21 0.35 -0.02 -0.02 0.03 0.00 -0.19 0.33 -0.02 25 1 0.06 0.02 -0.16 0.06 0.03 -0.15 0.04 0.01 -0.11 26 1 -0.07 0.04 0.18 0.18 -0.10 -0.45 -0.04 0.03 0.10 27 1 0.03 0.00 0.00 -0.31 0.01 -0.03 -0.29 0.01 -0.03 28 1 -0.02 -0.07 -0.03 0.06 0.24 0.11 0.03 0.13 0.06 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 30 1 0.04 -0.01 0.04 0.01 0.00 0.01 -0.03 0.01 -0.03 73 74 75 A A A Frequencies -- 2686.0334 2692.9781 2731.0624 Red. masses -- 1.0895 1.0927 1.0490 Frc consts -- 4.6312 4.6688 4.6099 IR Inten -- 68.9441 67.6159 45.0501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.01 -0.05 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 0.02 6 6 0.01 -0.01 0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 7 1 0.04 -0.02 0.04 0.27 -0.11 0.26 -0.02 0.01 -0.01 8 1 0.12 -0.13 -0.02 0.30 -0.32 -0.05 0.01 -0.01 0.00 9 1 -0.09 -0.03 -0.16 0.06 0.02 0.10 -0.18 -0.04 -0.29 10 1 0.01 0.13 -0.08 -0.01 -0.25 0.16 0.00 0.04 -0.03 11 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.03 0.04 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.15 0.34 -0.23 0.02 -0.04 0.03 0.04 -0.09 0.07 18 1 -0.07 -0.16 -0.09 0.02 0.03 0.02 -0.18 -0.45 -0.30 19 1 0.09 0.01 -0.13 -0.01 0.00 0.01 -0.03 0.00 0.05 20 1 0.10 -0.06 -0.36 -0.01 0.00 0.02 0.01 0.00 -0.02 21 1 0.15 0.08 0.09 0.38 0.20 0.24 -0.01 0.00 0.00 22 1 0.03 0.00 -0.02 0.35 -0.07 -0.26 0.03 -0.01 -0.02 23 1 -0.15 0.01 -0.05 0.22 -0.01 0.08 0.02 0.00 0.01 24 1 -0.10 0.17 -0.01 0.08 -0.13 0.01 0.08 -0.14 0.02 25 1 0.05 0.02 -0.11 -0.02 -0.01 0.05 -0.24 -0.06 0.66 26 1 0.13 -0.08 -0.31 -0.01 0.01 0.03 0.00 0.00 -0.01 27 1 0.46 -0.01 0.04 -0.04 0.00 0.00 -0.04 0.00 0.00 28 1 -0.04 -0.19 -0.09 0.00 0.01 0.01 -0.01 -0.06 -0.03 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 30 1 -0.02 0.01 -0.02 -0.09 0.02 -0.08 0.03 -0.01 0.03 76 77 78 A A A Frequencies -- 2737.7098 2738.6769 2739.0908 Red. masses -- 1.0487 1.0478 1.0485 Frc consts -- 4.6308 4.6302 4.6349 IR Inten -- 35.2767 28.1126 21.4512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 0.06 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.04 0.01 7 1 0.08 -0.03 0.06 -0.50 0.19 -0.41 0.05 -0.02 0.05 8 1 -0.01 0.01 0.00 -0.02 0.02 0.00 -0.03 0.03 0.00 9 1 0.02 0.00 0.04 -0.01 0.00 -0.01 -0.02 0.00 -0.02 10 1 0.00 -0.06 0.04 0.00 0.05 -0.03 -0.01 0.59 -0.38 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.03 0.04 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 0.02 0.01 0.03 0.02 0.02 0.04 0.03 19 1 -0.36 0.00 0.54 -0.05 0.00 0.08 -0.03 0.00 0.04 20 1 0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.01 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.02 22 1 -0.10 0.02 0.06 0.59 -0.12 -0.38 0.01 0.00 -0.01 23 1 -0.05 0.01 -0.02 -0.02 0.00 -0.01 0.63 -0.09 0.26 24 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 25 1 0.02 0.00 -0.05 0.02 0.00 -0.05 0.02 0.01 -0.05 26 1 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 27 1 -0.09 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 28 1 -0.12 -0.61 -0.33 -0.02 -0.09 -0.05 -0.01 -0.05 -0.03 29 1 -0.06 0.14 -0.06 -0.04 0.08 -0.04 0.00 0.00 0.00 30 1 -0.02 0.00 -0.02 0.03 -0.01 0.02 -0.06 0.01 -0.05 79 80 81 A A A Frequencies -- 2743.8592 2745.0099 2745.8631 Red. masses -- 1.0448 1.0532 1.0643 Frc consts -- 4.6348 4.6757 4.7279 IR Inten -- 32.0624 36.4090 72.4785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.02 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.01 -0.04 0.02 -0.04 -0.03 0.01 -0.03 8 1 0.01 -0.01 0.00 -0.15 0.14 0.02 -0.10 0.10 0.01 9 1 0.03 0.01 0.05 0.30 0.05 0.48 -0.20 -0.03 -0.31 10 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.04 0.03 11 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 -0.01 0.03 -0.01 -0.02 0.05 -0.02 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.02 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 17 1 0.18 -0.43 0.33 0.01 -0.02 0.02 0.00 -0.01 0.01 18 1 -0.01 -0.01 -0.01 -0.08 -0.18 -0.12 0.06 0.14 0.09 19 1 -0.02 0.00 0.03 0.00 0.00 0.01 -0.04 0.00 0.06 20 1 -0.14 0.06 0.38 0.04 -0.02 -0.12 0.02 -0.01 -0.06 21 1 -0.01 0.00 0.00 0.11 0.04 0.06 0.06 0.02 0.04 22 1 -0.01 0.00 0.01 0.04 -0.01 -0.02 0.02 -0.01 -0.01 23 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 -0.02 24 1 -0.03 0.04 -0.01 -0.26 0.41 -0.06 0.17 -0.27 0.04 25 1 0.01 0.00 -0.03 -0.06 -0.01 0.17 0.05 0.01 -0.15 26 1 0.17 -0.08 -0.47 0.01 0.00 -0.02 0.01 -0.01 -0.04 27 1 0.49 -0.02 0.02 -0.13 0.00 0.00 -0.07 0.00 0.00 28 1 0.00 -0.01 0.00 -0.01 -0.03 -0.02 -0.02 -0.10 -0.05 29 1 0.03 -0.07 0.03 0.15 -0.34 0.16 0.29 -0.65 0.31 30 1 0.01 0.00 0.01 -0.21 0.04 -0.18 -0.15 0.03 -0.13 82 83 84 A A A Frequencies -- 2747.9608 2751.4288 2758.2132 Red. masses -- 1.0544 1.0542 1.0666 Frc consts -- 4.6909 4.7022 4.7810 IR Inten -- 31.4572 71.8701 82.4622 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 0.04 0.02 0.01 0.03 0.02 3 6 0.00 0.00 0.00 -0.03 0.01 -0.02 0.05 -0.01 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 8 1 -0.03 0.03 0.00 0.44 -0.42 -0.05 0.24 -0.23 -0.02 9 1 0.02 0.00 0.03 0.08 0.01 0.13 -0.03 -0.01 -0.05 10 1 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 -0.01 0.01 11 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 15 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.13 0.30 -0.23 -0.01 0.03 -0.02 0.00 -0.01 0.01 18 1 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 19 1 -0.06 0.00 0.08 -0.03 0.00 0.04 0.01 0.00 -0.02 20 1 -0.18 0.09 0.52 0.01 0.00 -0.02 0.00 0.00 0.00 21 1 0.03 0.01 0.01 -0.40 -0.17 -0.23 -0.37 -0.16 -0.22 22 1 0.00 0.00 0.00 0.03 -0.01 -0.02 0.01 0.00 -0.01 23 1 0.00 0.00 0.00 0.06 -0.01 0.02 -0.03 0.00 -0.01 24 1 -0.02 0.03 0.00 -0.06 0.09 -0.01 0.01 -0.02 0.00 25 1 -0.04 -0.01 0.10 0.00 0.00 0.01 0.00 0.00 0.01 26 1 -0.17 0.08 0.45 -0.01 0.01 0.03 0.00 0.00 -0.01 27 1 0.48 -0.02 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 28 1 -0.01 -0.04 -0.02 -0.01 -0.07 -0.04 0.00 0.02 0.01 29 1 0.05 -0.11 0.05 0.14 -0.31 0.15 -0.05 0.12 -0.06 30 1 -0.05 0.01 -0.05 0.32 -0.07 0.28 -0.60 0.13 -0.53 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 1003.754692933.566603291.09721 X 1.00000 0.00268 -0.00089 Y -0.00267 0.99993 0.01185 Z 0.00092 -0.01185 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08629 0.02953 0.02632 Rotational constants (GHZ): 1.79799 0.61520 0.54837 Zero-point vibrational energy 663950.0 (Joules/Mol) 158.68785 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.40 83.73 133.95 183.03 223.73 (Kelvin) 299.53 337.75 366.17 480.51 597.27 616.03 656.63 703.09 742.25 792.11 901.22 941.84 1110.65 1144.09 1161.53 1179.29 1249.01 1281.24 1298.21 1336.21 1343.19 1352.27 1397.60 1456.22 1466.17 1483.19 1524.79 1534.72 1567.72 1591.95 1597.10 1606.52 1621.34 1660.71 1666.66 1677.92 1694.32 1703.16 1724.53 1745.42 1753.65 1759.92 1772.00 1813.86 1821.50 1824.87 1834.91 1839.65 1850.26 1854.97 1860.77 1865.74 1873.37 1885.93 1891.90 1916.58 1927.23 1932.18 2019.20 2338.58 2530.88 3819.14 3830.59 3831.63 3841.65 3850.27 3861.70 3864.60 3874.59 3929.38 3938.95 3940.34 3940.94 3947.80 3949.45 3950.68 3953.70 3958.69 3968.45 Zero-point correction= 0.252885 (Hartree/Particle) Thermal correction to Energy= 0.264433 Thermal correction to Enthalpy= 0.265377 Thermal correction to Gibbs Free Energy= 0.214908 Sum of electronic and zero-point Energies= 0.319856 Sum of electronic and thermal Energies= 0.331404 Sum of electronic and thermal Enthalpies= 0.332348 Sum of electronic and thermal Free Energies= 0.281878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.934 45.933 106.222 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.650 Vibrational 164.157 39.971 34.413 Vibration 1 0.594 1.982 5.371 Vibration 2 0.596 1.974 4.518 Vibration 3 0.602 1.954 3.594 Vibration 4 0.611 1.926 2.988 Vibration 5 0.620 1.897 2.604 Vibration 6 0.641 1.828 2.060 Vibration 7 0.655 1.788 1.842 Vibration 8 0.665 1.755 1.699 Vibration 9 0.715 1.608 1.241 Vibration 10 0.779 1.437 0.909 Vibration 11 0.790 1.409 0.865 Vibration 12 0.815 1.347 0.777 Vibration 13 0.845 1.275 0.687 Vibration 14 0.871 1.215 0.620 Vibration 15 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.141108D-98 -98.850448 -227.611569 Total V=0 0.294044D+18 17.468413 40.222507 Vib (Bot) 0.156038-112 -112.806771 -259.747189 Vib (Bot) 1 0.547341D+01 0.738258 1.699903 Vib (Bot) 2 0.354926D+01 0.550138 1.266739 Vib (Bot) 3 0.220719D+01 0.343839 0.791718 Vib (Bot) 4 0.160369D+01 0.205121 0.472308 Vib (Bot) 5 0.130188D+01 0.114570 0.263808 Vib (Bot) 6 0.954738D+00 -0.020116 -0.046319 Vib (Bot) 7 0.837259D+00 -0.077140 -0.177621 Vib (Bot) 8 0.765233D+00 -0.116206 -0.267574 Vib (Bot) 9 0.558095D+00 -0.253292 -0.583226 Vib (Bot) 10 0.424549D+00 -0.372073 -0.856729 Vib (Bot) 11 0.407531D+00 -0.389839 -0.897638 Vib (Bot) 12 0.373801D+00 -0.427360 -0.984032 Vib (Bot) 13 0.339691D+00 -0.468916 -1.079719 Vib (Bot) 14 0.314059D+00 -0.502989 -1.158175 Vib (Bot) 15 0.284898D+00 -0.545310 -1.255624 Vib (V=0) 0.325155D+04 3.512091 8.086887 Vib (V=0) 1 0.599621D+01 0.777876 1.791127 Vib (V=0) 2 0.408430D+01 0.611118 1.407151 Vib (V=0) 3 0.276311D+01 0.441398 1.016357 Vib (V=0) 4 0.217983D+01 0.338422 0.779246 Vib (V=0) 5 0.189459D+01 0.277516 0.639004 Vib (V=0) 6 0.157774D+01 0.198036 0.455994 Vib (V=0) 7 0.147519D+01 0.168849 0.388789 Vib (V=0) 8 0.141410D+01 0.150481 0.346495 Vib (V=0) 9 0.124931D+01 0.096671 0.222594 Vib (V=0) 10 0.115593D+01 0.062931 0.144903 Vib (V=0) 11 0.114504D+01 0.058822 0.135443 Vib (V=0) 12 0.112428D+01 0.050875 0.117144 Vib (V=0) 13 0.110447D+01 0.043156 0.099370 Vib (V=0) 14 0.109045D+01 0.037606 0.086592 Vib (V=0) 15 0.107547D+01 0.031599 0.072759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.111437D+07 6.047029 13.923798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002823 -0.000006652 -0.000007899 2 6 -0.000010396 0.000012224 0.000014136 3 6 0.000011742 -0.000009822 -0.000011917 4 6 -0.000007786 0.000019512 0.000013271 5 6 -0.000017253 -0.000003630 0.000012083 6 6 0.000007677 -0.000003061 -0.000000351 7 1 -0.000001633 0.000000455 0.000002805 8 1 0.000008316 -0.000005481 -0.000001596 9 1 0.000005549 0.000002006 -0.000008116 10 1 -0.000002285 0.000000833 -0.000001227 11 6 -0.000003656 -0.000008536 -0.000002953 12 6 0.000007478 -0.000007171 0.000016029 13 6 0.000007748 0.000002362 -0.000006490 14 6 -0.000009023 -0.000005356 -0.000002531 15 6 -0.000000367 0.000005830 0.000005192 16 6 0.000001637 0.000002321 -0.000009319 17 1 -0.000001685 0.000001516 0.000005779 18 1 0.000002066 0.000008142 -0.000005844 19 1 0.000000972 -0.000000906 0.000000940 20 1 0.000000894 -0.000001463 0.000001376 21 1 0.000004769 0.000001443 -0.000002218 22 1 -0.000000886 -0.000000613 0.000000382 23 1 -0.000002269 0.000001614 -0.000001001 24 1 0.000008889 -0.000005499 -0.000002171 25 1 -0.000003452 0.000001260 -0.000007429 26 1 -0.000001314 0.000001030 -0.000000565 27 1 -0.000000722 -0.000000147 -0.000003385 28 1 0.000000319 0.000000477 0.000002322 29 1 0.000000011 -0.000002973 0.000001559 30 1 -0.000002518 0.000000288 -0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019512 RMS 0.000006292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012015 RMS 0.000002854 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 --- 0.00099 0.00110 0.00265 0.00305 0.00390 Eigenvalues --- 0.00648 0.01220 0.01445 0.01565 0.01634 Eigenvalues --- 0.02173 0.02590 0.02669 0.03005 0.03015 Eigenvalues --- 0.03029 0.03093 0.03241 0.03369 0.03401 Eigenvalues --- 0.03491 0.03557 0.03826 0.03929 0.04520 Eigenvalues --- 0.04841 0.05485 0.05590 0.05736 0.05953 Eigenvalues --- 0.06177 0.06249 0.06613 0.06822 0.06946 Eigenvalues --- 0.07395 0.07675 0.07701 0.07813 0.08666 Eigenvalues --- 0.09281 0.09512 0.09588 0.10024 0.10535 Eigenvalues --- 0.11205 0.13491 0.14567 0.15232 0.15333 Eigenvalues --- 0.15877 0.18102 0.21235 0.23527 0.23708 Eigenvalues --- 0.24418 0.24963 0.25294 0.25323 0.25332 Eigenvalues --- 0.25344 0.25414 0.25460 0.25488 0.25618 Eigenvalues --- 0.26081 0.26233 0.27150 0.27203 0.27514 Eigenvalues --- 0.27600 0.28991 0.31002 0.32115 0.32628 Eigenvalues --- 0.35267 0.36530 0.37611 0.40135 0.41154 Eigenvalues --- 0.43643 0.44910 0.59847 0.70227 Angle between quadratic step and forces= 74.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065400 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98867 -0.00001 0.00000 -0.00006 -0.00006 2.98861 R2 2.95331 0.00000 0.00000 -0.00002 -0.00002 2.95330 R3 2.08791 0.00000 0.00000 0.00002 0.00002 2.08793 R4 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 R5 2.81240 0.00000 0.00000 0.00002 0.00002 2.81242 R6 2.07939 0.00001 0.00000 0.00005 0.00005 2.07944 R7 2.08372 -0.00001 0.00000 -0.00003 -0.00003 2.08369 R8 2.60018 0.00001 0.00000 0.00005 0.00005 2.60023 R9 2.05003 0.00000 0.00000 -0.00001 -0.00001 2.05002 R10 2.83852 -0.00001 0.00000 -0.00002 -0.00002 2.83850 R11 2.75920 0.00000 0.00000 -0.00005 -0.00005 2.75916 R12 2.98155 0.00000 0.00000 0.00000 0.00000 2.98156 R13 2.08399 0.00001 0.00000 0.00005 0.00005 2.08405 R14 2.08383 -0.00001 0.00000 -0.00005 -0.00005 2.08378 R15 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 R16 2.08760 0.00000 0.00000 -0.00001 -0.00001 2.08758 R17 2.90119 0.00001 0.00000 0.00002 0.00002 2.90121 R18 2.89822 -0.00001 0.00000 -0.00003 -0.00003 2.89819 R19 2.08791 0.00001 0.00000 0.00003 0.00003 2.08794 R20 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 R21 2.84947 0.00000 0.00000 0.00001 0.00001 2.84948 R22 2.09693 0.00001 0.00000 0.00004 0.00004 2.09697 R23 2.09793 -0.00001 0.00000 -0.00004 -0.00004 2.09789 R24 2.54980 0.00001 0.00000 0.00002 0.00002 2.54982 R25 2.82971 0.00000 0.00000 -0.00002 -0.00002 2.82969 R26 2.05935 0.00000 0.00000 0.00001 0.00001 2.05936 R27 2.90302 -0.00001 0.00000 -0.00003 -0.00003 2.90299 R28 2.09995 0.00000 0.00000 0.00000 0.00000 2.09994 R29 2.09472 0.00000 0.00000 0.00001 0.00001 2.09473 R30 2.09162 0.00000 0.00000 0.00001 0.00001 2.09164 R31 2.08754 0.00000 0.00000 0.00001 0.00001 2.08755 A1 2.04497 0.00000 0.00000 -0.00003 -0.00003 2.04493 A2 1.86947 0.00000 0.00000 0.00002 0.00002 1.86949 A3 1.89711 0.00000 0.00000 0.00002 0.00002 1.89713 A4 1.88620 0.00000 0.00000 0.00000 0.00000 1.88620 A5 1.88787 0.00000 0.00000 0.00002 0.00002 1.88789 A6 1.87135 0.00000 0.00000 -0.00002 -0.00002 1.87133 A7 1.75936 0.00000 0.00000 0.00003 0.00003 1.75939 A8 1.94413 0.00000 0.00000 -0.00002 -0.00002 1.94411 A9 1.91716 0.00000 0.00000 0.00003 0.00003 1.91719 A10 1.97085 0.00000 0.00000 -0.00006 -0.00006 1.97078 A11 2.00167 0.00000 0.00000 0.00003 0.00003 2.00170 A12 1.87025 0.00000 0.00000 0.00000 0.00000 1.87025 A13 1.95991 0.00000 0.00000 0.00001 0.00001 1.95992 A14 2.03583 0.00000 0.00000 0.00001 0.00001 2.03584 A15 2.12167 0.00000 0.00000 -0.00003 -0.00003 2.12164 A16 1.88220 0.00000 0.00000 -0.00006 -0.00006 1.88214 A17 2.17474 0.00000 0.00000 0.00004 0.00004 2.17478 A18 2.14759 0.00000 0.00000 0.00009 0.00009 2.14768 A19 1.79366 0.00000 0.00000 0.00003 0.00003 1.79369 A20 1.98251 0.00000 0.00000 -0.00004 -0.00004 1.98247 A21 1.96875 0.00000 0.00000 0.00008 0.00008 1.96884 A22 1.92063 0.00000 0.00000 -0.00003 -0.00003 1.92060 A23 1.94032 0.00000 0.00000 -0.00002 -0.00002 1.94030 A24 1.85928 0.00000 0.00000 -0.00003 -0.00003 1.85924 A25 2.04708 0.00000 0.00000 -0.00005 -0.00005 2.04703 A26 1.88453 0.00000 0.00000 0.00001 0.00001 1.88455 A27 1.88769 0.00000 0.00000 0.00004 0.00004 1.88773 A28 1.89521 0.00000 0.00000 -0.00002 -0.00002 1.89518 A29 1.87605 0.00000 0.00000 0.00001 0.00001 1.87605 A30 1.86569 0.00000 0.00000 0.00002 0.00002 1.86571 A31 1.93442 0.00000 0.00000 0.00005 0.00005 1.93447 A32 1.91994 0.00000 0.00000 -0.00003 -0.00003 1.91992 A33 1.91296 0.00000 0.00000 0.00000 0.00000 1.91296 A34 1.92574 0.00000 0.00000 -0.00004 -0.00004 1.92569 A35 1.91345 0.00000 0.00000 0.00001 0.00001 1.91345 A36 1.85571 0.00000 0.00000 0.00001 0.00001 1.85572 A37 1.96880 0.00000 0.00000 -0.00001 -0.00001 1.96879 A38 1.91152 0.00000 0.00000 -0.00005 -0.00005 1.91147 A39 1.91941 0.00000 0.00000 0.00001 0.00001 1.91942 A40 1.92384 0.00000 0.00000 -0.00002 -0.00002 1.92382 A41 1.88793 0.00000 0.00000 0.00003 0.00003 1.88796 A42 1.84839 0.00000 0.00000 0.00004 0.00004 1.84843 A43 2.06830 0.00000 0.00000 -0.00001 -0.00001 2.06829 A44 2.08663 0.00000 0.00000 0.00004 0.00004 2.08668 A45 2.12818 0.00000 0.00000 -0.00003 -0.00003 2.12815 A46 2.16469 0.00000 0.00000 0.00003 0.00003 2.16472 A47 2.11355 0.00000 0.00000 0.00000 0.00000 2.11354 A48 2.00476 0.00000 0.00000 -0.00003 -0.00003 2.00473 A49 1.97015 0.00000 0.00000 0.00008 0.00008 1.97022 A50 1.89412 0.00000 0.00000 -0.00002 -0.00002 1.89410 A51 1.91773 0.00000 0.00000 -0.00002 -0.00002 1.91770 A52 1.91600 0.00000 0.00000 0.00000 0.00000 1.91601 A53 1.91516 0.00000 0.00000 -0.00004 -0.00004 1.91512 A54 1.84649 0.00000 0.00000 0.00000 0.00000 1.84648 A55 1.92866 0.00000 0.00000 0.00008 0.00008 1.92874 A56 1.91492 0.00000 0.00000 -0.00001 -0.00001 1.91491 A57 1.92635 0.00000 0.00000 -0.00003 -0.00003 1.92632 A58 1.91405 0.00000 0.00000 -0.00002 -0.00002 1.91404 A59 1.92292 0.00000 0.00000 -0.00004 -0.00004 1.92288 A60 1.85559 0.00000 0.00000 0.00001 0.00001 1.85561 D1 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0.00013 -0.91591 D20 1.64958 0.00000 0.00000 0.00010 0.00010 1.64967 D21 -2.99187 0.00000 0.00000 0.00017 0.00017 -2.99170 D22 -0.42624 0.00000 0.00000 0.00013 0.00013 -0.42611 D23 1.14188 0.00000 0.00000 0.00020 0.00020 1.14208 D24 -2.57568 0.00000 0.00000 0.00016 0.00016 -2.57552 D25 1.64403 0.00000 0.00000 -0.00004 -0.00004 1.64399 D26 -1.09000 0.00000 0.00000 -0.00025 -0.00025 -1.09025 D27 -0.88944 0.00000 0.00000 -0.00001 -0.00001 -0.88946 D28 2.65972 0.00000 0.00000 -0.00022 -0.00022 2.65950 D29 -0.88538 0.00000 0.00000 -0.00003 -0.00003 -0.88541 D30 1.18885 0.00000 0.00000 -0.00006 -0.00006 1.18879 D31 -2.97631 0.00000 0.00000 -0.00007 -0.00007 -2.97638 D32 1.85641 0.00000 0.00000 0.00017 0.00017 1.85658 D33 -2.35254 0.00000 0.00000 0.00013 0.00013 -2.35241 D34 -0.23452 0.00000 0.00000 0.00013 0.00013 -0.23439 D35 2.54268 0.00000 0.00000 0.00102 0.00102 2.54370 D36 -0.61125 0.00000 0.00000 0.00094 0.00094 -0.61031 D37 -0.13199 0.00000 0.00000 0.00081 0.00081 -0.13117 D38 2.99727 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2.86045 D57 -1.04553 0.00000 0.00000 0.00021 0.00021 -1.04532 D58 1.06712 0.00000 0.00000 0.00024 0.00024 1.06735 D59 3.10631 0.00000 0.00000 0.00023 0.00023 3.10654 D60 3.10660 0.00000 0.00000 0.00024 0.00024 3.10684 D61 -1.06394 0.00000 0.00000 0.00026 0.00026 -1.06368 D62 0.97525 0.00000 0.00000 0.00026 0.00026 0.97551 D63 1.06851 0.00000 0.00000 0.00025 0.00025 1.06875 D64 -3.10204 0.00000 0.00000 0.00027 0.00027 -3.10177 D65 -1.06284 0.00000 0.00000 0.00026 0.00026 -1.06258 D66 2.83368 0.00000 0.00000 -0.00026 -0.00026 2.83342 D67 -0.29526 0.00000 0.00000 -0.00018 -0.00018 -0.29544 D68 0.69097 0.00000 0.00000 -0.00019 -0.00019 0.69078 D69 -2.43797 0.00000 0.00000 -0.00011 -0.00011 -2.43808 D70 -1.32246 0.00000 0.00000 -0.00024 -0.00024 -1.32270 D71 1.83178 0.00000 0.00000 -0.00016 -0.00016 1.83162 D72 -3.10904 0.00000 0.00000 0.00009 0.00009 -3.10894 D73 0.01044 0.00000 0.00000 0.00013 0.00013 0.01057 D74 0.01978 0.00000 0.00000 0.00001 0.00001 0.01979 D75 3.13925 0.00000 0.00000 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 16:03:18 2018.