Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7428. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and p rod\product irc Pm6.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 0.84861 -0.80565 -0.85793 C 0.59839 0.70377 -0.69835 C 1.66507 1.68677 -0.44683 C 2.88095 0.94716 0.15737 C 2.45135 -0.24471 1.03186 C 1.76586 -1.36635 0.22446 H 3.53517 0.58656 -0.65872 H 3.33103 -0.65574 1.55931 H 1.20304 -2.02415 0.91315 C -0.73863 0.58306 -0.64936 C -1.95915 1.33964 -0.32748 C -2.65341 0.6356 0.86173 C -2.75892 -0.8896 0.67515 C -1.38807 -1.56218 0.45888 C -0.72222 -0.95003 -0.76824 H -1.73774 2.3937 -0.0738 H -2.0859 0.85197 1.78751 H -3.25108 -1.33348 1.56016 H -0.75362 -1.4156 1.35491 H 2.53594 -2.00896 -0.24256 H 1.75695 0.11456 1.81671 H 3.4861 1.65183 0.75473 H 1.30896 2.47572 0.24601 H -1.50989 -2.65265 0.33862 H -3.41611 -1.11019 -0.18776 H -3.66194 1.06301 1.00588 H -2.63769 1.36629 -1.20468 H 1.95798 2.20888 -1.37935 H -1.15984 -1.34839 -1.69758 H 1.21982 -1.08598 -1.85934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5383 estimate D2E/DX2 ! ! R2 R(1,6) 1.5255 estimate D2E/DX2 ! ! R3 R(1,15) 1.58 estimate D2E/DX2 ! ! R4 R(1,30) 1.1042 estimate D2E/DX2 ! ! R5 R(2,3) 1.4722 estimate D2E/DX2 ! ! R6 R(2,10) 1.3434 estimate D2E/DX2 ! ! R7 R(3,4) 1.5461 estimate D2E/DX2 ! ! R8 R(3,23) 1.1087 estimate D2E/DX2 ! ! R9 R(3,28) 1.1081 estimate D2E/DX2 ! ! R10 R(4,5) 1.5394 estimate D2E/DX2 ! ! R11 R(4,7) 1.1064 estimate D2E/DX2 ! ! R12 R(4,22) 1.1044 estimate D2E/DX2 ! ! R13 R(5,6) 1.5427 estimate D2E/DX2 ! ! R14 R(5,8) 1.105 estimate D2E/DX2 ! ! R15 R(5,21) 1.1078 estimate D2E/DX2 ! ! R16 R(6,9) 1.1062 estimate D2E/DX2 ! ! R17 R(6,20) 1.1064 estimate D2E/DX2 ! ! R18 R(10,11) 1.4716 estimate D2E/DX2 ! ! R19 R(10,15) 1.5378 estimate D2E/DX2 ! ! R20 R(11,12) 1.5466 estimate D2E/DX2 ! ! R21 R(11,16) 1.1065 estimate D2E/DX2 ! ! R22 R(11,27) 1.1093 estimate D2E/DX2 ! ! R23 R(12,13) 1.5402 estimate D2E/DX2 ! ! R24 R(12,17) 1.1072 estimate D2E/DX2 ! ! R25 R(12,26) 1.1048 estimate D2E/DX2 ! ! R26 R(13,14) 1.5422 estimate D2E/DX2 ! ! R27 R(13,18) 1.1057 estimate D2E/DX2 ! ! R28 R(13,25) 1.1069 estimate D2E/DX2 ! ! R29 R(14,15) 1.5244 estimate D2E/DX2 ! ! R30 R(14,19) 1.1076 estimate D2E/DX2 ! ! R31 R(14,24) 1.1038 estimate D2E/DX2 ! ! R32 R(15,29) 1.1018 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.6332 estimate D2E/DX2 ! ! A2 A(2,1,15) 85.5299 estimate D2E/DX2 ! ! A3 A(2,1,30) 113.4456 estimate D2E/DX2 ! ! A4 A(6,1,15) 121.5949 estimate D2E/DX2 ! ! A5 A(6,1,30) 110.3668 estimate D2E/DX2 ! ! A6 A(15,1,30) 111.2548 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.7133 estimate D2E/DX2 ! ! A8 A(1,2,10) 94.4449 estimate D2E/DX2 ! ! A9 A(3,2,10) 140.7967 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.4905 estimate D2E/DX2 ! ! A11 A(2,3,23) 110.4367 estimate D2E/DX2 ! ! A12 A(2,3,28) 111.2446 estimate D2E/DX2 ! ! A13 A(4,3,23) 110.4127 estimate D2E/DX2 ! ! A14 A(4,3,28) 110.2658 estimate D2E/DX2 ! ! A15 A(23,3,28) 105.9909 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.8944 estimate D2E/DX2 ! ! A17 A(3,4,7) 109.4314 estimate D2E/DX2 ! ! A18 A(3,4,22) 109.6982 estimate D2E/DX2 ! ! A19 A(5,4,7) 109.3719 estimate D2E/DX2 ! ! A20 A(5,4,22) 109.8571 estimate D2E/DX2 ! ! A21 A(7,4,22) 106.4357 estimate D2E/DX2 ! ! A22 A(4,5,6) 112.9305 estimate D2E/DX2 ! ! A23 A(4,5,8) 109.693 estimate D2E/DX2 ! ! A24 A(4,5,21) 109.0435 estimate D2E/DX2 ! ! A25 A(6,5,8) 109.4582 estimate D2E/DX2 ! ! A26 A(6,5,21) 109.1516 estimate D2E/DX2 ! ! A27 A(8,5,21) 106.348 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.7948 estimate D2E/DX2 ! ! A29 A(1,6,9) 110.7537 estimate D2E/DX2 ! ! A30 A(1,6,20) 109.4193 estimate D2E/DX2 ! ! A31 A(5,6,9) 109.4256 estimate D2E/DX2 ! ! A32 A(5,6,20) 109.5082 estimate D2E/DX2 ! ! A33 A(9,6,20) 105.7554 estimate D2E/DX2 ! ! A34 A(2,10,11) 141.9277 estimate D2E/DX2 ! ! A35 A(2,10,15) 94.367 estimate D2E/DX2 ! ! A36 A(11,10,15) 122.5684 estimate D2E/DX2 ! ! A37 A(10,11,12) 107.8457 estimate D2E/DX2 ! ! A38 A(10,11,16) 111.9581 estimate D2E/DX2 ! ! A39 A(10,11,27) 110.2848 estimate D2E/DX2 ! ! A40 A(12,11,16) 110.3148 estimate D2E/DX2 ! ! A41 A(12,11,27) 110.1442 estimate D2E/DX2 ! ! A42 A(16,11,27) 106.3077 estimate D2E/DX2 ! ! A43 A(11,12,13) 112.8548 estimate D2E/DX2 ! ! A44 A(11,12,17) 108.8974 estimate D2E/DX2 ! ! A45 A(11,12,26) 109.5121 estimate D2E/DX2 ! ! A46 A(13,12,17) 109.2636 estimate D2E/DX2 ! ! A47 A(13,12,26) 109.6562 estimate D2E/DX2 ! ! A48 A(17,12,26) 106.4506 estimate D2E/DX2 ! ! A49 A(12,13,14) 112.8288 estimate D2E/DX2 ! ! A50 A(12,13,18) 109.3344 estimate D2E/DX2 ! ! A51 A(12,13,25) 109.4183 estimate D2E/DX2 ! ! A52 A(14,13,18) 109.4408 estimate D2E/DX2 ! ! A53 A(14,13,25) 109.3616 estimate D2E/DX2 ! ! A54 A(18,13,25) 106.2428 estimate D2E/DX2 ! ! A55 A(13,14,15) 109.0268 estimate D2E/DX2 ! ! A56 A(13,14,19) 109.7548 estimate D2E/DX2 ! ! A57 A(13,14,24) 110.3668 estimate D2E/DX2 ! ! A58 A(15,14,19) 110.3553 estimate D2E/DX2 ! ! A59 A(15,14,24) 110.9284 estimate D2E/DX2 ! ! A60 A(19,14,24) 106.3849 estimate D2E/DX2 ! ! A61 A(1,15,10) 85.6356 estimate D2E/DX2 ! ! A62 A(1,15,14) 121.1071 estimate D2E/DX2 ! ! A63 A(1,15,29) 112.3369 estimate D2E/DX2 ! ! A64 A(10,15,14) 109.4782 estimate D2E/DX2 ! ! A65 A(10,15,29) 114.925 estimate D2E/DX2 ! ! A66 A(14,15,29) 111.1191 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 46.8539 estimate D2E/DX2 ! ! D2 D(6,1,2,10) -123.6349 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 169.3174 estimate D2E/DX2 ! ! D4 D(15,1,2,10) -1.1715 estimate D2E/DX2 ! ! D5 D(30,1,2,3) -79.4325 estimate D2E/DX2 ! ! D6 D(30,1,2,10) 110.0787 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -11.9918 estimate D2E/DX2 ! ! D8 D(2,1,6,9) 110.3226 estimate D2E/DX2 ! ! D9 D(2,1,6,20) -133.4792 estimate D2E/DX2 ! ! D10 D(15,1,6,5) -111.0429 estimate D2E/DX2 ! ! D11 D(15,1,6,9) 11.2715 estimate D2E/DX2 ! ! D12 D(15,1,6,20) 127.4697 estimate D2E/DX2 ! ! D13 D(30,1,6,5) 115.9316 estimate D2E/DX2 ! ! D14 D(30,1,6,9) -121.754 estimate D2E/DX2 ! ! D15 D(30,1,6,20) -5.5558 estimate D2E/DX2 ! ! D16 D(2,1,15,10) 1.0233 estimate D2E/DX2 ! ! D17 D(2,1,15,14) -109.1298 estimate D2E/DX2 ! ! D18 D(2,1,15,29) 116.211 estimate D2E/DX2 ! ! D19 D(6,1,15,10) 114.9202 estimate D2E/DX2 ! ! D20 D(6,1,15,14) 4.7671 estimate D2E/DX2 ! ! D21 D(6,1,15,29) -129.8922 estimate D2E/DX2 ! ! D22 D(30,1,15,10) -112.4182 estimate D2E/DX2 ! ! D23 D(30,1,15,14) 137.4287 estimate D2E/DX2 ! ! D24 D(30,1,15,29) 2.7695 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -21.7372 estimate D2E/DX2 ! ! D26 D(1,2,3,23) -142.8737 estimate D2E/DX2 ! ! D27 D(1,2,3,28) 99.7205 estimate D2E/DX2 ! ! D28 D(10,2,3,4) 143.1549 estimate D2E/DX2 ! ! D29 D(10,2,3,23) 22.0185 estimate D2E/DX2 ! ! D30 D(10,2,3,28) -95.3873 estimate D2E/DX2 ! ! D31 D(1,2,10,11) 167.8528 estimate D2E/DX2 ! ! D32 D(1,2,10,15) 1.2035 estimate D2E/DX2 ! ! D33 D(3,2,10,11) 0.4126 estimate D2E/DX2 ! ! D34 D(3,2,10,15) -166.2367 estimate D2E/DX2 ! ! D35 D(2,3,4,5) -32.7158 estimate D2E/DX2 ! ! D36 D(2,3,4,7) 88.6732 estimate D2E/DX2 ! ! D37 D(2,3,4,22) -154.905 estimate D2E/DX2 ! ! D38 D(23,3,4,5) 88.4354 estimate D2E/DX2 ! ! D39 D(23,3,4,7) -150.1755 estimate D2E/DX2 ! ! D40 D(23,3,4,22) -33.7537 estimate D2E/DX2 ! ! D41 D(28,3,4,5) -154.7728 estimate D2E/DX2 ! ! D42 D(28,3,4,7) -33.3837 estimate D2E/DX2 ! ! D43 D(28,3,4,22) 83.0381 estimate D2E/DX2 ! ! D44 D(3,4,5,6) 65.7154 estimate D2E/DX2 ! ! D45 D(3,4,5,8) -171.901 estimate D2E/DX2 ! ! D46 D(3,4,5,21) -55.8093 estimate D2E/DX2 ! ! D47 D(7,4,5,6) -55.7079 estimate D2E/DX2 ! ! D48 D(7,4,5,8) 66.6757 estimate D2E/DX2 ! ! D49 D(7,4,5,21) -177.2326 estimate D2E/DX2 ! ! D50 D(22,4,5,6) -172.1864 estimate D2E/DX2 ! ! D51 D(22,4,5,8) -49.8028 estimate D2E/DX2 ! ! D52 D(22,4,5,21) 66.2889 estimate D2E/DX2 ! ! D53 D(4,5,6,1) -39.0115 estimate D2E/DX2 ! ! D54 D(4,5,6,9) -162.0827 estimate D2E/DX2 ! ! D55 D(4,5,6,20) 82.4246 estimate D2E/DX2 ! ! D56 D(8,5,6,1) -161.5264 estimate D2E/DX2 ! ! D57 D(8,5,6,9) 75.4024 estimate D2E/DX2 ! ! D58 D(8,5,6,20) -40.0904 estimate D2E/DX2 ! ! D59 D(21,5,6,1) 82.4522 estimate D2E/DX2 ! ! D60 D(21,5,6,9) -40.6191 estimate D2E/DX2 ! ! D61 D(21,5,6,20) -156.1118 estimate D2E/DX2 ! ! D62 D(2,10,11,12) -117.8795 estimate D2E/DX2 ! ! D63 D(2,10,11,16) 3.6579 estimate D2E/DX2 ! ! D64 D(2,10,11,27) 121.8087 estimate D2E/DX2 ! ! D65 D(15,10,11,12) 46.2656 estimate D2E/DX2 ! ! D66 D(15,10,11,16) 167.803 estimate D2E/DX2 ! ! D67 D(15,10,11,27) -74.0462 estimate D2E/DX2 ! ! D68 D(2,10,15,1) -1.1716 estimate D2E/DX2 ! ! D69 D(2,10,15,14) 120.3354 estimate D2E/DX2 ! ! D70 D(2,10,15,29) -113.8052 estimate D2E/DX2 ! ! D71 D(11,10,15,1) -171.4442 estimate D2E/DX2 ! ! D72 D(11,10,15,14) -49.9372 estimate D2E/DX2 ! ! D73 D(11,10,15,29) 75.9222 estimate D2E/DX2 ! ! D74 D(10,11,12,13) -47.0353 estimate D2E/DX2 ! ! D75 D(10,11,12,17) 74.4786 estimate D2E/DX2 ! ! D76 D(10,11,12,26) -169.49 estimate D2E/DX2 ! ! D77 D(16,11,12,13) -169.5876 estimate D2E/DX2 ! ! D78 D(16,11,12,17) -48.0737 estimate D2E/DX2 ! ! D79 D(16,11,12,26) 67.9577 estimate D2E/DX2 ! ! D80 D(27,11,12,13) 73.3649 estimate D2E/DX2 ! ! D81 D(27,11,12,17) -165.1212 estimate D2E/DX2 ! ! D82 D(27,11,12,26) -49.0897 estimate D2E/DX2 ! ! D83 D(11,12,13,14) 57.2854 estimate D2E/DX2 ! ! D84 D(11,12,13,18) 179.318 estimate D2E/DX2 ! ! D85 D(11,12,13,25) -64.7061 estimate D2E/DX2 ! ! D86 D(17,12,13,14) -64.0211 estimate D2E/DX2 ! ! D87 D(17,12,13,18) 58.0115 estimate D2E/DX2 ! ! D88 D(17,12,13,25) 173.9874 estimate D2E/DX2 ! ! D89 D(26,12,13,14) 179.6593 estimate D2E/DX2 ! ! D90 D(26,12,13,18) -58.3081 estimate D2E/DX2 ! ! D91 D(26,12,13,25) 57.6678 estimate D2E/DX2 ! ! D92 D(12,13,14,15) -58.4011 estimate D2E/DX2 ! ! D93 D(12,13,14,19) 62.5828 estimate D2E/DX2 ! ! D94 D(12,13,14,24) 179.5216 estimate D2E/DX2 ! ! D95 D(18,13,14,15) 179.6261 estimate D2E/DX2 ! ! D96 D(18,13,14,19) -59.39 estimate D2E/DX2 ! ! D97 D(18,13,14,24) 57.5489 estimate D2E/DX2 ! ! D98 D(25,13,14,15) 63.6223 estimate D2E/DX2 ! ! D99 D(25,13,14,19) -175.3938 estimate D2E/DX2 ! ! D100 D(25,13,14,24) -58.4549 estimate D2E/DX2 ! ! D101 D(13,14,15,1) 147.599 estimate D2E/DX2 ! ! D102 D(13,14,15,10) 50.7564 estimate D2E/DX2 ! ! D103 D(13,14,15,29) -77.2548 estimate D2E/DX2 ! ! D104 D(19,14,15,1) 26.9829 estimate D2E/DX2 ! ! D105 D(19,14,15,10) -69.8598 estimate D2E/DX2 ! ! D106 D(19,14,15,29) 162.1291 estimate D2E/DX2 ! ! D107 D(24,14,15,1) -90.6636 estimate D2E/DX2 ! ! D108 D(24,14,15,10) 172.4937 estimate D2E/DX2 ! ! D109 D(24,14,15,29) 44.4826 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 0.848610 -0.805651 -0.857925 2 6 0 0.598392 0.703774 -0.698345 3 6 0 1.665068 1.686771 -0.446833 4 6 0 2.880951 0.947157 0.157374 5 6 0 2.451345 -0.244712 1.031860 6 6 0 1.765858 -1.366346 0.224462 7 1 0 3.535170 0.586562 -0.658719 8 1 0 3.331032 -0.655743 1.559306 9 1 0 1.203038 -2.024147 0.913150 10 6 0 -0.738633 0.583060 -0.649364 11 6 0 -1.959146 1.339641 -0.327480 12 6 0 -2.653414 0.635597 0.861729 13 6 0 -2.758915 -0.889596 0.675148 14 6 0 -1.388073 -1.562181 0.458881 15 6 0 -0.722219 -0.950029 -0.768236 16 1 0 -1.737737 2.393701 -0.073798 17 1 0 -2.085904 0.851969 1.787511 18 1 0 -3.251083 -1.333483 1.560163 19 1 0 -0.753620 -1.415595 1.354906 20 1 0 2.535941 -2.008964 -0.242559 21 1 0 1.756953 0.114564 1.816712 22 1 0 3.486095 1.651828 0.754727 23 1 0 1.308960 2.475721 0.246007 24 1 0 -1.509889 -2.652646 0.338616 25 1 0 -3.416108 -1.110186 -0.187760 26 1 0 -3.661942 1.063005 1.005883 27 1 0 -2.637688 1.366287 -1.204683 28 1 0 1.957976 2.208884 -1.379347 29 1 0 -1.159838 -1.348393 -1.697578 30 1 0 1.219816 -1.085983 -1.859335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538323 0.000000 3 C 2.654763 1.472189 0.000000 4 C 2.869421 2.449809 1.546113 0.000000 5 C 2.540610 2.706782 2.556441 1.539428 0.000000 6 C 1.525544 2.549499 3.127670 2.569091 1.542675 7 H 3.032416 2.939383 2.180054 1.106363 2.173419 8 H 3.468126 3.796392 3.505339 2.176528 1.104986 9 H 2.178775 3.225533 3.979188 3.495030 2.176867 10 C 2.119282 1.343357 2.652730 3.726229 3.699687 11 C 3.573114 2.661366 3.642756 4.880130 4.879591 12 C 4.159156 3.607315 4.633205 5.587699 5.182900 13 C 3.920663 3.961921 5.241005 5.953977 5.262122 14 C 2.703529 3.227966 4.549470 4.961073 4.099410 15 C 1.579998 2.117537 3.571436 4.175991 3.716090 16 H 4.188066 2.950154 3.495424 4.845432 5.072683 17 H 4.284555 3.661542 4.445107 5.228389 4.728673 18 H 4.788866 4.906091 6.108888 6.691112 5.829426 19 H 2.799249 3.245844 4.326776 4.497420 3.427408 20 H 2.161880 3.364637 3.802447 3.002937 2.178046 21 H 2.970785 2.831068 2.757519 2.170250 1.107814 22 H 3.949199 3.368836 2.181996 1.104351 2.178158 23 H 3.492562 2.129907 1.108730 2.194429 3.053418 24 H 3.225774 4.097035 5.433951 5.680749 4.687228 25 H 4.327780 4.434790 5.805897 6.633606 6.055041 26 H 5.225967 4.602596 5.556663 6.598700 6.251646 27 H 4.122115 3.341783 4.380725 5.699671 5.787547 28 H 3.254227 2.139530 1.108142 2.192111 3.475265 29 H 2.243535 2.881185 4.330898 5.003836 4.659247 30 H 1.104175 2.222003 3.143497 3.310611 3.253215 6 7 8 9 10 6 C 0.000000 7 H 2.779267 0.000000 8 H 2.176358 2.550417 0.000000 9 H 1.106237 3.837371 2.611208 0.000000 10 C 3.291843 4.273815 4.793227 3.606808 0.000000 11 C 4.637096 5.555570 5.960495 4.780548 1.471624 12 C 4.893245 6.372812 6.161799 4.684987 2.439785 13 C 4.572087 6.601042 6.158237 4.128065 2.829238 14 C 3.168688 5.486752 4.929758 2.670885 2.500408 15 C 2.710959 4.527523 4.683257 2.772617 1.537778 16 H 5.148018 5.604590 6.136657 5.398111 2.146603 17 H 4.711700 6.136037 5.627474 4.455748 2.797465 18 H 5.191808 7.393459 6.616915 4.553552 3.855846 19 H 2.761901 5.143641 4.159752 2.096186 2.830538 20 H 1.106388 2.812188 2.389580 1.764235 4.196059 21 H 2.174496 3.084250 1.771258 2.386908 3.539628 22 H 3.514224 1.770601 2.448729 4.330155 4.578435 23 H 3.869199 3.056708 3.952163 4.550287 2.928565 24 H 3.521096 6.077809 5.377009 2.843426 3.469976 25 H 5.204644 7.170845 6.984458 4.835684 3.201411 26 H 5.997781 7.402454 7.222330 5.762563 3.393512 27 H 5.375961 6.245816 6.881414 5.543594 2.127965 28 H 3.923185 2.374610 4.327476 4.872784 3.232318 29 H 3.500608 5.183279 5.590615 3.585488 2.237560 30 H 2.172320 3.098346 4.040971 2.926962 2.843459 11 12 13 14 15 11 C 0.000000 12 C 1.546578 0.000000 13 C 2.571846 1.540181 0.000000 14 C 3.060238 2.567801 1.542190 0.000000 15 C 2.639478 2.983372 2.497026 1.524437 0.000000 16 H 1.106535 2.191941 3.519057 4.006871 3.562871 17 H 2.174185 1.107229 2.173326 2.842595 3.411550 18 H 3.518222 2.173084 1.105675 2.176219 3.458848 19 H 3.446018 2.838984 2.181732 1.107646 2.173815 20 H 5.605905 5.928116 5.489141 4.011174 3.466019 21 H 4.461812 4.542555 4.764931 3.813970 3.736524 22 H 5.560511 6.223965 6.742798 5.845930 5.176773 23 H 3.507147 4.411981 5.296898 4.860448 4.109762 24 H 4.072330 3.520488 2.186702 1.103819 2.178176 25 H 2.853754 2.175060 1.106875 2.176091 2.760370 26 H 2.180344 1.104802 2.176579 3.515863 3.980173 27 H 1.109331 2.191852 2.938957 3.592340 3.037240 28 H 4.147994 5.363075 6.005880 5.366196 4.187557 29 H 3.121152 3.566096 2.897822 2.179016 1.101763 30 H 4.282059 5.036858 4.721490 3.521644 2.231699 16 17 18 19 20 16 H 0.000000 17 H 2.441850 0.000000 18 H 4.341883 2.487073 0.000000 19 H 4.185740 2.665328 2.507228 0.000000 20 H 6.138099 5.802376 6.098830 3.704753 0.000000 21 H 4.580541 3.913077 5.219491 2.976177 3.058887 22 H 5.340903 5.723075 7.412852 5.267303 3.911364 23 H 3.064533 4.066683 6.085313 4.541611 4.675102 24 H 5.068295 3.835807 2.502823 1.770617 4.137733 25 H 3.886791 3.085643 1.769839 3.092238 6.019775 26 H 2.576631 1.771828 2.493830 3.837136 7.029179 27 H 1.773243 3.085808 3.912721 4.223751 6.251755 28 H 3.923890 5.312549 6.951502 5.288264 4.406424 29 H 4.119939 4.224339 3.871228 3.080128 4.026440 30 H 4.903413 5.289889 5.634107 3.786085 2.279922 21 22 23 24 25 21 H 0.000000 22 H 2.545766 0.000000 23 H 2.871041 2.382753 0.000000 24 H 4.529291 6.607685 5.852746 0.000000 25 H 5.681415 7.493825 5.947533 2.507972 0.000000 26 H 5.560702 7.176644 5.223317 4.345416 2.491581 27 H 5.478002 6.435957 4.348721 4.450340 2.788008 28 H 3.826406 2.683231 1.770367 6.213852 6.427821 29 H 4.795638 6.049778 4.949377 2.443296 2.725261 30 H 3.904248 4.411910 4.138375 3.838842 4.928138 26 27 28 29 30 26 H 0.000000 27 H 2.455133 0.000000 28 H 6.211750 4.675533 0.000000 29 H 4.402734 3.129932 4.740913 0.000000 30 H 6.054683 4.617633 3.410486 2.399537 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 0.806034 -0.717785 -0.984723 2 6 0 0.697411 0.757914 -0.564066 3 6 0 1.842095 1.564392 -0.109501 4 6 0 2.950046 0.607085 0.386960 5 6 0 2.365283 -0.668257 1.020517 6 6 0 1.612122 -1.552693 0.005446 7 1 0 3.603517 0.328994 -0.461379 8 1 0 3.174769 -1.255269 1.490778 9 1 0 0.955903 -2.258677 0.548329 10 6 0 -0.645828 0.771017 -0.576161 11 6 0 -1.800278 1.582770 -0.159054 12 6 0 -2.615232 0.757365 0.863912 13 6 0 -2.860498 -0.691815 0.403607 14 6 0 -1.553360 -1.455621 0.109774 15 6 0 -0.773856 -0.710537 -0.967784 16 1 0 -1.489020 2.546855 0.286005 17 1 0 -2.073454 0.747205 1.829484 18 1 0 -3.434796 -1.230274 1.179983 19 1 0 -0.950460 -1.535870 1.035490 20 1 0 2.336774 -2.180279 -0.546921 21 1 0 1.673216 -0.381768 1.836740 22 1 0 3.592438 1.128657 1.118319 23 1 0 1.532664 2.252253 0.703138 24 1 0 -1.775448 -2.489193 -0.207753 25 1 0 -3.494799 -0.687445 -0.503485 26 1 0 -3.582783 1.255934 1.053279 27 1 0 -2.430950 1.833899 -1.036438 28 1 0 2.228194 2.208613 -0.924293 29 1 0 -1.204142 -0.891490 -1.965778 30 1 0 1.194730 -0.855154 -2.009051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7327578 0.7130043 0.6040095 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.523184299314 -1.356416755527 -1.860856765132 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.317915166336 1.432250222062 -1.065930990362 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 3.481055188801 2.956272967588 -0.206926725795 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 5.574778688670 1.147223478719 0.731248386099 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 4.469737638477 -1.262823061338 1.928498561237 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 3.046469792543 -2.934163953234 0.010292240077 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 6.809660995080 0.621707670645 -0.871880311051 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 5.999444402727 -2.372114666094 2.817161393131 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.806394757503 -4.268281609331 1.036191424281 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 C10 Shell 10 SP 6 bf 28 - 31 -1.220437189736 1.457010560261 -1.088786552773 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -3.402031510159 2.991001952135 -0.300569291105 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 36 - 39 -4.942071806401 1.431211611883 1.632556285481 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 40 - 43 -5.405558549943 -1.307340099288 0.762705897368 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 44 - 47 -2.935424578282 -2.750725586449 0.207442141676 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 48 - 51 -1.462375723182 -1.342720501542 -1.828847144392 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 52 - 52 -2.813840370435 4.812858618814 0.540471184006 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 53 - 53 -3.918259508143 1.412013354000 3.457223621094 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 -6.490823663319 -2.324881290549 2.229844432026 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 -1.796108250385 -2.902373281201 1.956792101365 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 4.415863339293 -4.120129709317 -1.033530926065 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 3.161920570502 -0.721436847154 3.470935765224 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 6.788724085562 2.132852492840 2.113315998741 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 2.896314986810 4.256141259994 1.328738619672 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 -3.355109726012 -4.703893047864 -0.392596515556 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 -6.604213898060 -1.299082178951 -0.951449494366 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 -6.770478379436 2.373371660281 1.990408377829 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 -4.593828842288 3.465566759063 -1.958583480111 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 4.210676277354 4.173674157060 -1.746661001505 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 -2.275497760978 -1.684671216187 -3.714781764877 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 2.257712485587 -1.616007137666 -3.796555678107 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 419.9410864689 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=921289. 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) = 0.843155774783E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0002 ********************************************************************** 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 -- -1.11738 -1.05418 -1.00487 -0.96513 -0.93211 Alpha occ. eigenvalues -- -0.85988 -0.81605 -0.79870 -0.73475 -0.70515 Alpha occ. eigenvalues -- -0.68586 -0.60606 -0.60106 -0.58933 -0.56086 Alpha occ. eigenvalues -- -0.54475 -0.52378 -0.51697 -0.51051 -0.50740 Alpha occ. eigenvalues -- -0.47438 -0.46753 -0.46104 -0.45166 -0.43989 Alpha occ. eigenvalues -- -0.43574 -0.42678 -0.41780 -0.40704 -0.40122 Alpha occ. eigenvalues -- -0.38788 -0.37115 -0.32117 Alpha virt. eigenvalues -- 0.05827 0.13398 0.13710 0.15145 0.15696 Alpha virt. eigenvalues -- 0.15942 0.16236 0.16584 0.16964 0.17730 Alpha virt. eigenvalues -- 0.17968 0.18469 0.19262 0.19911 0.21076 Alpha virt. eigenvalues -- 0.21260 0.21432 0.21762 0.22360 0.22557 Alpha virt. eigenvalues -- 0.22623 0.22911 0.23150 0.23420 0.23847 Alpha virt. eigenvalues -- 0.23917 0.24165 0.24189 0.24296 0.24404 Alpha virt. eigenvalues -- 0.24606 0.25127 0.25369 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11738 -1.05418 -1.00487 -0.96513 -0.93211 1 1 C 1S 0.37051 0.13831 -0.21232 0.12776 0.11199 2 1PX -0.07647 0.08362 0.11683 0.03176 0.07350 3 1PY 0.07949 0.01039 -0.06690 -0.13550 -0.07286 4 1PZ 0.05530 0.04427 0.03033 0.04081 0.04011 5 2 C 1S 0.37756 0.14601 -0.16019 -0.26979 -0.10131 6 1PX -0.09085 0.12380 0.15762 0.02466 -0.09657 7 1PY -0.10247 -0.00433 0.10397 -0.11473 -0.07637 8 1PZ -0.00863 0.02350 0.06909 -0.02802 -0.02401 9 3 C 1S 0.15926 0.26974 0.20757 -0.31646 -0.32988 10 1PX -0.03632 0.02542 0.08142 0.04295 -0.01873 11 1PY -0.06267 -0.07259 -0.02846 0.00347 -0.00228 12 1PZ -0.00759 0.01275 0.04326 0.01411 0.00241 13 4 C 1S 0.13742 0.31678 0.33788 -0.09389 -0.14899 14 1PX -0.04786 -0.06466 -0.03335 0.03386 0.02841 15 1PY -0.01799 -0.02333 -0.01798 -0.10257 -0.12529 16 1PZ -0.00818 -0.00320 0.01667 0.03769 0.04429 17 5 C 1S 0.15762 0.29796 0.28948 0.18497 0.20670 18 1PX -0.02918 -0.00507 0.03017 -0.03708 -0.04269 19 1PY 0.01078 0.03719 0.04911 -0.09197 -0.11102 20 1PZ -0.04541 -0.05871 -0.02500 -0.02653 -0.02526 21 6 C 1S 0.20786 0.22956 0.09415 0.33007 0.33384 22 1PX -0.03720 0.03209 0.07680 -0.00608 0.02677 23 1PY 0.06518 0.06484 0.01593 -0.00615 0.00326 24 1PZ -0.01951 0.01632 0.07034 0.01146 0.01891 25 7 H 1S 0.05777 0.13258 0.14003 -0.03259 -0.05791 26 8 H 1S 0.05263 0.11510 0.12612 0.09012 0.10357 27 9 H 1S 0.08946 0.07584 0.03367 0.16553 0.13952 28 10 C 1S 0.37958 -0.13762 -0.16498 -0.26644 0.10563 29 1PX 0.08724 0.12642 -0.15213 -0.02851 -0.09750 30 1PY -0.10597 0.00109 0.10679 -0.11287 0.08463 31 1PZ -0.00554 -0.02353 0.06583 -0.02944 0.02933 32 11 C 1S 0.16208 -0.26732 0.19920 -0.30975 0.34395 33 1PX 0.03817 0.01973 -0.07347 -0.04774 -0.00707 34 1PY -0.06319 0.06819 -0.02176 0.00255 0.00594 35 1PZ -0.00163 -0.02684 0.05926 0.00103 0.01757 36 12 C 1S 0.13973 -0.31234 0.33458 -0.10200 0.15981 37 1PX 0.03090 -0.02678 -0.00222 -0.04419 0.04508 38 1PY -0.02243 0.03387 -0.02836 -0.09993 0.12878 39 1PZ -0.03422 0.05361 -0.03057 0.03202 -0.03431 40 13 C 1S 0.15392 -0.30417 0.29243 0.18016 -0.21916 41 1PX 0.05256 -0.05149 0.00871 0.04504 -0.04749 42 1PY 0.01401 -0.04319 0.05613 -0.08543 0.11235 43 1PZ -0.01294 0.00253 0.02376 -0.01551 0.02371 44 14 C 1S 0.21882 -0.23090 0.09400 0.31692 -0.32729 45 1PX 0.03275 0.04968 -0.09358 -0.00813 0.05023 46 1PY 0.06474 -0.06201 0.01448 -0.00970 -0.00064 47 1PZ -0.03362 0.00475 0.05205 -0.00894 0.00969 48 15 C 1S 0.37596 -0.13285 -0.21123 0.12916 -0.11850 49 1PX 0.07430 0.08889 -0.11880 -0.03390 0.07814 50 1PY 0.08007 -0.01119 -0.06676 -0.13025 0.06688 51 1PZ 0.05645 -0.04409 0.02896 0.04170 -0.04018 52 16 H 1S 0.05672 -0.09501 0.08282 -0.14795 0.15895 53 17 H 1S 0.06045 -0.12756 0.13879 -0.04195 0.06615 54 18 H 1S 0.05237 -0.11701 0.12702 0.08629 -0.10695 55 19 H 1S 0.10177 -0.08440 0.04116 0.14433 -0.12086 56 20 H 1S 0.07361 0.09510 0.04647 0.14714 0.15558 57 21 H 1S 0.07107 0.12237 0.11972 0.07202 0.08033 58 22 H 1S 0.04556 0.12233 0.14711 -0.04523 -0.07472 59 23 H 1S 0.06025 0.10119 0.09000 -0.14443 -0.14354 60 24 H 1S 0.07605 -0.08433 0.03857 0.15211 -0.15565 61 25 H 1S 0.06430 -0.12819 0.12138 0.07442 -0.09418 62 26 H 1S 0.04591 -0.12162 0.14590 -0.04742 0.07941 63 27 H 1S 0.06094 -0.10984 0.08487 -0.12558 0.14911 64 28 H 1S 0.05522 0.10230 0.08373 -0.13994 -0.15342 65 29 H 1S 0.12945 -0.05849 -0.07660 0.05904 -0.05746 66 30 H 1S 0.12884 0.05783 -0.08180 0.05499 0.05035 6 7 8 9 10 O O O O O Eigenvalues -- -0.85988 -0.81605 -0.79870 -0.73475 -0.70515 1 1 C 1S 0.25806 -0.02565 -0.27823 -0.15382 -0.13523 2 1PX 0.12512 0.09571 0.03856 -0.12798 -0.09191 3 1PY -0.00278 -0.14731 0.11426 0.02941 -0.10836 4 1PZ 0.01398 0.06204 0.10309 0.04710 -0.04336 5 2 C 1S 0.18469 -0.04392 0.28110 0.03187 -0.18854 6 1PX 0.13722 0.13749 -0.13012 0.05390 0.01001 7 1PY -0.01714 0.14119 0.13432 0.06553 0.10728 8 1PZ -0.00841 0.06690 0.06055 0.05874 0.00117 9 3 C 1S 0.16808 0.27909 -0.00560 0.13253 0.19233 10 1PX -0.09728 -0.04702 -0.21103 -0.10367 0.04328 11 1PY 0.00710 0.08765 0.00984 0.06430 0.17113 12 1PZ -0.06914 -0.02912 -0.03487 -0.00064 0.01669 13 4 C 1S -0.24065 -0.18742 -0.26931 -0.20294 -0.10904 14 1PX -0.07084 -0.07820 -0.08201 -0.11481 -0.04725 15 1PY 0.07683 0.11877 -0.10053 -0.01641 0.08040 16 1PZ -0.08895 -0.08556 0.05568 0.05328 -0.00629 17 5 C 1S -0.24392 -0.19215 0.24248 0.17985 0.03865 18 1PX -0.09635 -0.10451 -0.05892 -0.05740 -0.03492 19 1PY -0.07460 -0.10606 -0.11595 -0.06484 -0.11896 20 1PZ -0.06638 -0.06020 0.07026 0.11936 0.03204 21 6 C 1S 0.19298 0.26882 0.04987 -0.06490 0.12743 22 1PX -0.06741 -0.05036 0.09183 0.01142 0.06090 23 1PY -0.00352 -0.09319 -0.00433 0.00056 -0.11508 24 1PZ -0.11846 -0.04125 0.17730 0.16059 0.07024 25 7 H 1S -0.10241 -0.08863 -0.16007 -0.15674 -0.07497 26 8 H 1S -0.14338 -0.11326 0.13789 0.10812 0.04983 27 9 H 1S 0.07128 0.17056 0.04233 0.02037 0.08581 28 10 C 1S -0.19578 -0.04248 0.23995 -0.11327 0.06954 29 1PX 0.14216 -0.13714 0.16055 0.07084 -0.16349 30 1PY 0.00965 0.13420 0.10919 -0.12817 -0.09824 31 1PZ 0.00355 0.06167 0.04270 0.01347 -0.09565 32 11 C 1S -0.17818 0.25968 -0.06365 -0.16799 -0.04525 33 1PX -0.09773 0.04024 0.14107 -0.10728 0.01127 34 1PY 0.00010 0.07381 -0.01221 -0.05544 -0.09349 35 1PZ 0.09036 -0.04290 -0.06187 0.17182 -0.11669 36 12 C 1S 0.26907 -0.18431 -0.17105 0.31974 -0.07660 37 1PX -0.09667 0.09901 0.00132 -0.00971 -0.06156 38 1PY -0.07580 0.10847 -0.10781 0.10889 -0.11008 39 1PZ 0.06611 -0.06518 -0.01163 0.15200 -0.10157 40 13 C 1S 0.22608 -0.18236 0.19023 -0.29550 0.15657 41 1PX -0.09831 0.10859 -0.01682 0.10787 -0.13947 42 1PY 0.08904 -0.10614 -0.09699 0.14966 0.08000 43 1PZ 0.08047 -0.05828 0.00076 0.06387 -0.09439 44 14 C 1S -0.18997 0.27060 0.04283 0.07756 -0.28458 45 1PX -0.08250 0.06631 -0.11846 0.19712 -0.05056 46 1PY 0.00048 -0.08068 -0.00713 -0.00179 0.17437 47 1PZ 0.08262 -0.00869 0.10009 -0.06341 -0.19574 48 15 C 1S -0.22978 -0.02294 -0.25325 0.19500 0.31099 49 1PX 0.12596 -0.09392 -0.05405 -0.04367 -0.10703 50 1PY -0.01139 -0.13659 0.10225 -0.07295 0.07859 51 1PZ -0.03544 0.07504 0.08535 0.03304 -0.18378 52 16 H 1S -0.07316 0.15054 -0.02556 -0.08022 -0.09497 53 17 H 1S 0.12700 -0.08662 -0.07981 0.22105 -0.11096 54 18 H 1S 0.13823 -0.10847 0.11848 -0.18558 0.05175 55 19 H 1S -0.06652 0.14675 0.03357 0.07239 -0.25019 56 20 H 1S 0.09619 0.14335 0.00610 -0.07504 0.10165 57 21 H 1S -0.11344 -0.08713 0.14409 0.14749 0.02529 58 22 H 1S -0.14487 -0.11134 -0.15542 -0.11666 -0.04606 59 23 H 1S 0.06228 0.15110 0.01983 0.09927 0.15135 60 24 H 1S -0.08984 0.16014 0.02015 0.02363 -0.18963 61 25 H 1S 0.09494 -0.08934 0.08824 -0.20196 0.17073 62 26 H 1S 0.15667 -0.11167 -0.10697 0.19647 -0.04396 63 27 H 1S -0.08665 0.13008 -0.04801 -0.12836 0.02035 64 28 H 1S 0.08542 0.15576 -0.02726 0.06063 0.15050 65 29 H 1S -0.11265 -0.01054 -0.15866 0.08718 0.26533 66 30 H 1S 0.13489 -0.00915 -0.18421 -0.12698 -0.04685 11 12 13 14 15 O O O O O Eigenvalues -- -0.68586 -0.60606 -0.60106 -0.58933 -0.56086 1 1 C 1S -0.23724 -0.19471 0.02687 -0.08551 -0.00408 2 1PX -0.01913 0.04755 -0.10388 -0.20079 0.11515 3 1PY -0.07664 0.12883 -0.09253 0.01620 -0.16996 4 1PZ 0.15653 -0.01223 -0.25655 0.27551 -0.01025 5 2 C 1S -0.03915 0.24266 -0.02825 0.05463 0.05295 6 1PX -0.23824 0.08373 -0.22905 -0.08489 -0.02760 7 1PY 0.05325 0.10832 0.13777 -0.07138 0.14545 8 1PZ 0.05472 -0.05599 -0.11066 0.08381 0.19466 9 3 C 1S -0.05252 -0.07572 0.01201 -0.04458 -0.04929 10 1PX 0.11709 -0.12619 0.00844 0.01911 -0.22447 11 1PY 0.03235 -0.19853 0.27865 -0.06987 -0.14120 12 1PZ 0.04786 -0.24179 -0.00001 0.16542 0.29767 13 4 C 1S 0.19216 0.04644 -0.01400 0.07883 0.05328 14 1PX 0.16470 0.09387 0.21465 -0.01085 -0.12464 15 1PY 0.10612 -0.17957 0.06829 0.13773 -0.04498 16 1PZ -0.06944 -0.21894 0.11857 0.09602 0.22688 17 5 C 1S -0.23447 -0.04147 0.01814 -0.08294 -0.03454 18 1PX 0.01940 0.13324 0.18881 -0.17561 -0.02553 19 1PY -0.04427 -0.10850 -0.12094 0.08344 0.23125 20 1PZ -0.14662 -0.22422 0.17310 0.03966 -0.05340 21 6 C 1S 0.24178 0.06548 -0.01895 0.07060 0.03747 22 1PX -0.00066 0.24065 0.05392 -0.24359 -0.01594 23 1PY -0.20296 -0.07084 -0.23208 -0.05812 0.02037 24 1PZ -0.00111 0.01816 -0.02157 0.16271 -0.18465 25 7 H 1S 0.16513 0.20003 0.00921 -0.04487 -0.13636 26 8 H 1S -0.12393 0.02068 0.19521 -0.14668 -0.13174 27 9 H 1S 0.19323 -0.03215 0.06651 0.21078 -0.05590 28 10 C 1S 0.25971 -0.07089 0.04017 -0.11591 0.04664 29 1PX 0.05408 0.14759 0.18611 0.19669 0.03476 30 1PY -0.04820 0.02699 0.14259 -0.05830 0.16371 31 1PZ 0.05094 -0.08473 -0.08067 -0.01342 0.14255 32 11 C 1S -0.17952 -0.00928 -0.01029 0.04709 -0.03639 33 1PX 0.13368 -0.12666 0.06949 -0.19081 0.23226 34 1PY -0.17134 0.10472 0.19778 0.24864 0.00103 35 1PZ 0.05019 0.00904 0.02542 -0.02787 0.16542 36 12 C 1S 0.10570 0.04273 0.01138 -0.04319 0.01626 37 1PX 0.03377 -0.12177 -0.09514 -0.23362 0.09356 38 1PY -0.07115 0.12674 0.07653 0.13322 0.01151 39 1PZ 0.10788 -0.00726 0.18490 -0.06645 0.13713 40 13 C 1S -0.06607 -0.04885 -0.01068 0.02814 0.00500 41 1PX 0.07013 -0.05239 -0.12045 -0.24410 -0.03309 42 1PY 0.08287 -0.01049 -0.13315 -0.03428 -0.04434 43 1PZ 0.08116 -0.12680 0.13687 -0.06397 -0.05893 44 14 C 1S -0.01198 0.03753 0.02125 -0.05273 -0.03184 45 1PX 0.07617 -0.05086 -0.02935 0.08431 -0.08903 46 1PY 0.06757 -0.08838 -0.23754 -0.10006 -0.03255 47 1PZ 0.06642 -0.20406 0.06352 -0.07019 -0.22219 48 15 C 1S -0.03587 0.08215 -0.02234 0.05548 0.05320 49 1PX -0.03806 -0.19197 0.12813 0.11199 -0.14868 50 1PY 0.12905 -0.08673 -0.06978 -0.07524 -0.16357 51 1PZ 0.14173 -0.14222 -0.18985 0.03599 -0.13573 52 16 H 1S -0.14007 0.03452 0.13106 0.12474 0.07567 53 17 H 1S 0.11743 -0.02607 0.08247 -0.13477 0.11946 54 18 H 1S -0.04323 -0.06118 0.14580 0.08063 0.00063 55 19 H 1S 0.05938 -0.11400 0.04730 -0.01383 -0.17177 56 20 H 1S 0.18235 0.15718 0.11266 -0.10943 0.06603 57 21 H 1S -0.18539 -0.20427 -0.00486 0.07005 0.01102 58 22 H 1S 0.15176 -0.09564 0.15292 0.12137 0.06650 59 23 H 1S -0.01088 -0.21237 0.12205 0.02734 0.10976 60 24 H 1S -0.06556 0.11936 0.15232 0.03948 0.06342 61 25 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0.06250 29 1PX -0.13282 -0.09364 -0.09075 0.11280 0.03360 30 1PY -0.02049 0.04096 0.05523 0.06295 -0.11825 31 1PZ 0.01536 -0.03486 0.06423 0.00993 -0.05809 32 11 C 1S -0.08294 -0.07453 0.02582 -0.06118 -0.07329 33 1PX -0.10041 -0.06046 -0.12403 -0.13084 0.17530 34 1PY 0.08869 0.00860 0.00827 -0.16996 0.00507 35 1PZ -0.12366 0.10729 -0.14091 -0.13428 0.16534 36 12 C 1S 0.06814 -0.10347 -0.03002 -0.06420 0.05286 37 1PX 0.26050 0.22856 0.18361 0.15925 -0.22224 38 1PY -0.11403 -0.17816 -0.03640 -0.03086 0.05385 39 1PZ -0.03095 0.08076 0.06478 0.08446 -0.11908 40 13 C 1S -0.11986 -0.12772 0.00220 -0.02800 -0.01709 41 1PX -0.10387 -0.00517 -0.01016 0.02372 0.02652 42 1PY -0.16998 0.15070 0.01344 0.07158 -0.06443 43 1PZ 0.35504 -0.42334 0.07742 -0.01201 0.00089 44 14 C 1S 0.08060 -0.09740 -0.03951 -0.03449 -0.01292 45 1PX 0.11237 0.01490 -0.10657 -0.08393 0.13839 46 1PY 0.29839 0.18137 -0.06259 -0.06376 0.13125 47 1PZ 0.12704 0.20250 -0.12452 -0.04120 0.14921 48 15 C 1S -0.13251 -0.04512 0.09448 0.04121 -0.13815 49 1PX 0.04187 0.03544 0.00249 -0.04871 -0.09751 50 1PY -0.01437 -0.05626 0.05721 0.00893 -0.07325 51 1PZ -0.05419 0.12905 -0.02819 0.03337 0.00048 52 16 H 1S 0.07390 0.01677 0.06722 0.25834 -0.06644 53 17 H 1S -0.16475 -0.11641 -0.12561 -0.10780 0.16733 54 18 H 1S -0.29094 0.43305 -0.05444 0.06503 -0.00371 55 19 H 1S -0.23044 -0.10955 0.17689 0.09633 -0.19278 56 20 H 1S -0.10066 -0.04263 -0.00415 -0.12526 -0.17089 57 21 H 1S 0.05825 0.03606 -0.12764 -0.20528 -0.19184 58 22 H 1S 0.00290 0.06742 0.30761 -0.27552 0.12560 59 23 H 1S 0.03138 0.00439 -0.01815 0.18375 -0.06423 60 24 H 1S 0.27184 0.28358 -0.08718 -0.06260 0.18583 61 25 H 1S 0.33832 -0.26621 0.05668 0.01824 0.02179 62 26 H 1S 0.22106 0.31419 0.17726 0.17210 -0.22061 63 27 H 1S -0.11785 0.09413 -0.18958 -0.10033 0.25746 64 28 H 1S -0.06957 0.04814 0.30600 -0.25026 -0.06282 65 29 H 1S 0.06509 0.14551 -0.08320 -0.01715 0.05764 66 30 H 1S -0.09082 0.03491 -0.03394 -0.12361 -0.18072 56 57 58 59 60 V V V V V Eigenvalues -- 0.23150 0.23420 0.23847 0.23917 0.24165 1 1 C 1S 0.04348 -0.26467 0.01502 0.00840 0.07072 2 1PX -0.05743 -0.17905 -0.02717 0.01823 0.01670 3 1PY 0.03494 0.01074 0.00494 -0.02796 -0.01954 4 1PZ -0.02848 0.30238 -0.11271 0.00097 -0.09893 5 2 C 1S -0.22968 0.02419 0.03716 -0.04901 -0.01472 6 1PX 0.32237 0.02352 -0.06534 -0.05802 0.03815 7 1PY -0.02227 -0.00631 -0.01027 -0.06702 -0.00443 8 1PZ -0.02599 -0.03173 0.01338 -0.03157 0.01867 9 3 C 1S 0.13498 -0.06831 0.09834 0.37127 -0.07000 10 1PX -0.08261 0.03779 -0.00515 -0.00258 -0.06856 11 1PY 0.18672 -0.04335 0.05867 0.17676 0.02167 12 1PZ 0.18778 -0.04073 0.00990 0.01003 -0.00417 13 4 C 1S -0.05227 -0.07164 0.06599 -0.12820 0.41256 14 1PX -0.06862 -0.08445 0.06906 -0.01499 0.21537 15 1PY -0.06613 0.01024 -0.04035 -0.07205 0.00763 16 1PZ -0.11359 0.11781 -0.06830 -0.00076 -0.02427 17 5 C 1S -0.01796 -0.09319 0.02383 0.09396 -0.19650 18 1PX 0.09205 -0.01508 -0.05591 -0.03241 -0.07377 19 1PY -0.04334 -0.03834 0.05445 -0.00124 -0.03302 20 1PZ -0.00698 -0.08033 0.08956 0.04470 -0.06342 21 6 C 1S -0.06007 -0.12156 0.19179 -0.11633 -0.02915 22 1PX -0.04982 0.13072 0.04409 -0.00588 0.00273 23 1PY 0.08648 0.12969 -0.07872 0.05664 0.05217 24 1PZ 0.03127 -0.17084 -0.04202 -0.00770 0.03661 25 7 H 1S -0.02634 0.16380 -0.12214 0.08115 -0.37983 26 8 H 1S -0.07195 0.07607 0.02222 -0.05894 0.17759 27 9 H 1S 0.03946 0.27616 -0.10301 0.09647 0.01573 28 10 C 1S 0.25582 0.00674 -0.06069 -0.03482 0.02126 29 1PX 0.28703 -0.03082 -0.04255 0.07986 0.02241 30 1PY 0.02958 -0.05392 -0.04892 -0.04882 -0.00179 31 1PZ 0.02085 -0.02735 -0.02398 -0.01881 -0.03153 32 11 C 1S -0.21806 -0.00135 0.13172 0.34083 -0.00481 33 1PX -0.08570 0.03807 0.00088 -0.05158 -0.00507 34 1PY -0.25287 0.02872 0.07966 0.12635 -0.03018 35 1PZ -0.07205 0.01710 -0.07217 -0.06649 0.05085 36 12 C 1S -0.02402 0.02529 0.15943 -0.17163 -0.24275 37 1PX 0.03404 -0.02251 0.02955 0.03551 0.03921 38 1PY 0.03506 0.02626 0.00714 -0.06121 -0.00063 39 1PZ 0.01353 -0.01728 0.14808 -0.01033 -0.12204 40 13 C 1S -0.03943 0.05180 -0.04134 0.18140 0.21724 41 1PX 0.03753 -0.02955 -0.03427 -0.07902 -0.08896 42 1PY 0.04368 -0.05166 0.04412 -0.03062 -0.01622 43 1PZ 0.05763 0.07932 -0.06737 -0.03363 0.03926 44 14 C 1S 0.01804 -0.05118 0.30356 -0.12399 -0.06890 45 1PX -0.04707 -0.02552 0.01143 0.02279 0.00665 46 1PY -0.04451 0.06279 -0.19706 0.06138 -0.01092 47 1PZ -0.05927 -0.16531 -0.03415 -0.00851 -0.06329 48 15 C 1S -0.12575 -0.24588 -0.24359 -0.00446 -0.09448 49 1PX 0.00063 0.14136 0.14230 -0.02553 0.02644 50 1PY -0.02685 0.03341 0.09801 -0.01394 0.01346 51 1PZ 0.09579 0.16067 0.22901 0.02150 0.12963 52 16 H 1S 0.38267 -0.03533 -0.10475 -0.26024 0.00021 53 17 H 1S -0.01855 0.00474 -0.21470 0.11038 0.22552 54 18 H 1S 0.02353 -0.11418 0.08124 -0.14193 -0.20181 55 19 H 1S 0.04587 0.14167 -0.16826 0.07079 0.07861 56 20 H 1S 0.12700 -0.03404 -0.19439 0.09927 0.06128 57 21 H 1S 0.08369 0.10179 -0.10431 -0.10694 0.13524 58 22 H 1S 0.16839 0.00678 -0.01455 0.12563 -0.33903 59 23 H 1S -0.33773 0.10091 -0.09235 -0.31980 0.02580 60 24 H 1S -0.07978 0.02335 -0.35719 0.13032 0.02115 61 25 H 1S 0.08056 0.00478 -0.03343 -0.17502 -0.15922 62 26 H 1S 0.02022 -0.03987 -0.09220 0.16614 0.19149 63 27 H 1S 0.08672 0.02613 -0.14198 -0.30143 0.03567 64 28 H 1S -0.02372 0.02103 -0.07625 -0.30181 0.06130 65 29 H 1S 0.16205 0.34322 0.41772 0.01412 0.17791 66 30 H 1S -0.03865 0.47296 -0.09140 -0.01632 -0.13107 61 62 63 64 65 V V V V V Eigenvalues -- 0.24189 0.24296 0.24404 0.24606 0.25127 1 1 C 1S 0.19631 -0.01985 0.01302 0.12046 -0.00664 2 1PX 0.11607 0.03649 0.03647 0.03551 0.04530 3 1PY -0.07080 -0.04550 -0.02058 -0.01541 -0.01143 4 1PZ -0.21105 0.02888 -0.04381 -0.10123 -0.15246 5 2 C 1S 0.07311 -0.01375 0.02394 -0.01765 0.12539 6 1PX -0.04564 -0.03089 -0.02986 0.02010 -0.19048 7 1PY 0.06331 -0.05956 -0.00422 0.04877 -0.05112 8 1PZ 0.05158 -0.03654 0.01365 0.02320 0.00998 9 3 C 1S -0.17376 0.14007 0.00960 -0.00194 0.14448 10 1PX 0.04752 -0.05838 0.01130 0.07947 0.03210 11 1PY -0.10583 0.09111 0.00369 -0.00517 0.03538 12 1PZ -0.03640 -0.00133 -0.01856 -0.05613 -0.02407 13 4 C 1S -0.09200 0.24354 -0.00712 -0.17235 -0.10404 14 1PX -0.07213 0.15114 -0.00709 -0.16171 -0.02871 15 1PY 0.05985 -0.02800 -0.00039 -0.04166 -0.03790 16 1PZ 0.02083 0.01253 0.01678 0.15007 0.00359 17 5 C 1S 0.18449 -0.13682 -0.00893 -0.44318 -0.03743 18 1PX 0.06280 -0.06770 0.00639 0.11138 0.02794 19 1PY -0.07949 -0.04785 -0.01357 0.03346 0.06873 20 1PZ 0.03669 -0.07300 -0.01637 -0.31046 0.00517 21 6 C 1S -0.33103 -0.16416 -0.05991 0.02835 0.25905 22 1PX -0.11109 0.00451 -0.02161 -0.03260 -0.05411 23 1PY 0.18259 0.10767 0.04228 0.02158 -0.13851 24 1PZ 0.07805 0.01699 0.01778 0.16254 0.06052 25 7 H 1S 0.11326 -0.22345 0.01765 0.26004 0.07760 26 8 H 1S -0.20665 0.12615 -0.00103 0.29965 0.03474 27 9 H 1S 0.20477 0.13450 0.03954 -0.09104 -0.30557 28 10 C 1S -0.05566 -0.01449 -0.03189 0.00871 -0.12751 29 1PX -0.06657 0.02443 -0.01512 0.04223 -0.19629 30 1PY -0.03248 -0.01242 -0.01440 -0.04251 0.06452 31 1PZ -0.03955 0.01127 -0.03750 -0.01248 -0.02068 32 11 C 1S -0.00618 0.08447 0.12961 0.10052 -0.17284 33 1PX 0.04593 0.00796 0.00804 -0.00428 0.04667 34 1PY 0.01544 0.06178 0.06956 0.03631 -0.04113 35 1PZ 0.00409 -0.08458 0.09568 -0.03169 0.06072 36 12 C 1S 0.10095 0.33725 -0.26144 0.02063 0.03789 37 1PX -0.01566 -0.07417 -0.07374 0.00760 -0.02693 38 1PY 0.03491 0.00426 -0.12679 -0.00906 0.04433 39 1PZ 0.05313 0.18413 -0.20869 0.04341 -0.03342 40 13 C 1S 0.05772 -0.21740 -0.41618 0.02585 0.02168 41 1PX -0.02221 0.13202 0.24419 -0.02916 0.06911 42 1PY -0.04009 -0.03863 0.13178 0.00323 -0.05647 43 1PZ -0.01607 -0.04147 0.14522 -0.03979 0.05676 44 14 C 1S -0.06684 -0.17770 0.05170 0.07918 -0.33992 45 1PX -0.01258 -0.05857 -0.13731 0.04337 -0.11525 46 1PY 0.00743 0.12341 -0.03902 -0.03277 0.07597 47 1PZ -0.04582 -0.01130 -0.06540 0.05667 -0.19298 48 15 C 1S -0.11214 0.05969 -0.04150 -0.02727 -0.01423 49 1PX 0.05112 -0.02017 0.06111 -0.02451 0.06582 50 1PY 0.03078 -0.03688 0.00801 -0.00362 0.02362 51 1PZ 0.18370 -0.01704 0.08004 0.00149 0.20276 52 16 H 1S -0.02009 -0.05550 -0.16513 -0.07244 0.09869 53 17 H 1S -0.09463 -0.31766 0.33339 -0.04308 -0.00097 54 18 H 1S -0.04823 0.19401 0.30317 -0.00048 -0.04446 55 19 H 1S 0.06528 0.14155 0.05358 -0.11174 0.42043 56 20 H 1S 0.39148 0.15223 0.07499 0.06708 -0.15616 57 21 H 1S -0.10097 0.10704 0.01848 0.51409 0.01770 58 22 H 1S 0.05309 -0.20721 -0.00174 0.09544 0.08450 59 23 H 1S 0.18941 -0.13459 0.00766 0.04516 -0.08477 60 24 H 1S 0.02675 0.18182 -0.11280 -0.04757 0.18660 61 25 H 1S -0.06047 0.17454 0.46185 -0.05244 0.04331 62 26 H 1S -0.08820 -0.27631 0.16270 -0.00554 -0.05279 63 27 H 1S 0.02715 -0.10829 -0.03929 -0.08673 0.16309 64 28 H 1S 0.11338 -0.10175 -0.02146 -0.05674 -0.12173 65 29 H 1S 0.24369 -0.07226 0.10057 0.01816 0.17003 66 30 H 1S -0.35301 0.01950 -0.05826 -0.16874 -0.11618 66 V Eigenvalues -- 0.25369 1 1 C 1S 0.10356 2 1PX -0.09453 3 1PY 0.13625 4 1PZ -0.02466 5 2 C 1S -0.20300 6 1PX 0.30497 7 1PY 0.14369 8 1PZ 0.05940 9 3 C 1S -0.26369 10 1PX 0.00016 11 1PY -0.07845 12 1PZ 0.02802 13 4 C 1S 0.00382 14 1PX -0.04127 15 1PY 0.05659 16 1PZ -0.04353 17 5 C 1S 0.05373 18 1PX 0.02932 19 1PY 0.02905 20 1PZ 0.05241 21 6 C 1S 0.19229 22 1PX -0.00370 23 1PY -0.12506 24 1PZ -0.01096 25 7 H 1S 0.00052 26 8 H 1S -0.04548 27 9 H 1S -0.18531 28 10 C 1S 0.19549 29 1PX 0.30995 30 1PY -0.14929 31 1PZ -0.05124 32 11 C 1S 0.28411 33 1PX -0.01955 34 1PY 0.07129 35 1PZ -0.07276 36 12 C 1S 0.02438 37 1PX -0.04264 38 1PY -0.04053 39 1PZ 0.06925 40 13 C 1S -0.01651 41 1PX 0.05731 42 1PY -0.03162 43 1PZ -0.01789 44 14 C 1S -0.20996 45 1PX -0.03148 46 1PY 0.09657 47 1PZ -0.06251 48 15 C 1S -0.11456 49 1PX -0.08545 50 1PY -0.12474 51 1PZ 0.04813 52 16 H 1S -0.18232 53 17 H 1S -0.04575 54 18 H 1S 0.02428 55 19 H 1S 0.20522 56 20 H 1S -0.15963 57 21 H 1S -0.05602 58 22 H 1S 0.01241 59 23 H 1S 0.17466 60 24 H 1S 0.16761 61 25 H 1S 0.02324 62 26 H 1S -0.02973 63 27 H 1S -0.22575 64 28 H 1S 0.19720 65 29 H 1S 0.06153 66 30 H 1S -0.03895 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10271 2 1PX 0.01291 0.97269 3 1PY -0.02198 0.01620 0.98645 4 1PZ -0.04515 -0.03345 0.01429 1.05337 5 2 C 1S 0.19660 0.05371 0.44433 0.12398 1.10818 6 1PX 0.09980 0.05999 0.17268 0.04857 0.02295 7 1PY -0.38251 -0.04683 -0.64430 -0.22065 0.01520 8 1PZ -0.11678 -0.00517 -0.24437 0.05784 -0.01505 9 3 C 1S -0.00531 -0.01245 -0.01955 -0.00248 0.26065 10 1PX 0.00305 0.01906 0.02924 0.00979 -0.41094 11 1PY 0.01647 0.00475 0.03967 0.00833 -0.29396 12 1PZ 0.01268 0.00607 0.02689 0.00214 -0.17100 13 4 C 1S -0.02499 -0.01023 -0.01446 -0.01837 -0.00486 14 1PX 0.02031 0.00363 0.02233 0.02086 0.00643 15 1PY 0.00233 0.00653 -0.03348 0.00654 0.00155 16 1PZ 0.00201 -0.00928 0.01436 -0.00597 0.00849 17 5 C 1S -0.00346 0.00155 -0.00443 -0.00544 -0.02972 18 1PX 0.00960 0.00361 -0.01504 0.01225 0.00337 19 1PY -0.00613 0.00273 0.00629 0.00972 -0.00152 20 1PZ 0.00484 -0.00349 -0.01512 0.00739 0.02532 21 6 C 1S 0.21630 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C 4.248789 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264473 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.117883 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.864233 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867519 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877362 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859544 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872751 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865193 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.878050 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859715 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874325 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.869341 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.878328 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.857793 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.858933 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.873627 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873657 Mulliken charges: 1 1 C -0.115218 2 C -0.045262 3 C -0.258525 4 C -0.239676 5 C -0.245055 6 C -0.265996 7 H 0.131100 8 H 0.120317 9 H 0.133994 10 C -0.061239 11 C -0.253033 12 C -0.239893 13 C -0.248789 14 C -0.264473 15 C -0.117883 16 H 0.135767 17 H 0.132481 18 H 0.122638 19 H 0.140456 20 H 0.127249 21 H 0.134807 22 H 0.121950 23 H 0.140285 24 H 0.125675 25 H 0.130659 26 H 0.121672 27 H 0.142207 28 H 0.141067 29 H 0.126373 30 H 0.126343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011124 2 C -0.045262 3 C 0.022827 4 C 0.013375 5 C 0.010070 6 C -0.004754 10 C -0.061239 11 C 0.024941 12 C 0.014260 13 C 0.004509 14 C 0.001658 15 C 0.008490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0109 Y= -0.0753 Z= 0.6006 Tot= 0.6054 N-N= 4.199410864689D+02 E-N=-7.559619271745D+02 KE=-4.370724374995D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117384 -1.182649 2 O -1.054184 -1.123950 3 O -1.004870 -1.063184 4 O -0.965132 -1.034825 5 O -0.932109 -1.001183 6 O -0.859878 -0.922816 7 O -0.816048 -0.872209 8 O -0.798704 -0.852362 9 O -0.734751 -0.798739 10 O -0.705154 -0.770883 11 O -0.685861 -0.749531 12 O -0.606060 -0.653778 13 O -0.601061 -0.632911 14 O -0.589331 -0.636197 15 O -0.560856 -0.601528 16 O -0.544753 -0.593547 17 O -0.523776 -0.570856 18 O -0.516966 -0.562399 19 O -0.510510 -0.555647 20 O -0.507403 -0.534718 21 O -0.474384 -0.509987 22 O -0.467526 -0.516578 23 O -0.461044 -0.502519 24 O -0.451657 -0.478434 25 O -0.439891 -0.490676 26 O -0.435741 -0.493694 27 O -0.426783 -0.481313 28 O -0.417799 -0.478816 29 O -0.407037 -0.475128 30 O -0.401217 -0.454782 31 O -0.387880 -0.435129 32 O -0.371147 -0.418981 33 O -0.321172 -0.403670 34 V 0.058270 -0.304786 35 V 0.133975 -0.246718 36 V 0.137096 -0.244630 37 V 0.151453 -0.221122 38 V 0.156963 -0.222344 39 V 0.159418 -0.206492 40 V 0.162362 -0.226681 41 V 0.165841 -0.233056 42 V 0.169640 -0.221979 43 V 0.177302 -0.233892 44 V 0.179684 -0.221247 45 V 0.184693 -0.245013 46 V 0.192622 -0.244074 47 V 0.199109 -0.237313 48 V 0.210757 -0.271625 49 V 0.212604 -0.261072 50 V 0.214325 -0.262542 51 V 0.217619 -0.258193 52 V 0.223604 -0.254360 53 V 0.225573 -0.253987 54 V 0.226227 -0.253504 55 V 0.229105 -0.253427 56 V 0.231495 -0.246560 57 V 0.234202 -0.268854 58 V 0.238470 -0.274520 59 V 0.239175 -0.281389 60 V 0.241652 -0.275482 61 V 0.241888 -0.272536 62 V 0.242960 -0.269787 63 V 0.244040 -0.263136 64 V 0.246062 -0.265419 65 V 0.251275 -0.257125 66 V 0.253691 -0.228953 Total kinetic energy from orbitals=-4.370724374995D+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 0.000009819 -0.000011852 0.000070275 2 6 0.000022635 0.000009918 0.000010258 3 6 0.000046516 -0.000005097 -0.000108719 4 6 0.000058935 -0.000016801 -0.000120428 5 6 0.000041467 0.000089354 -0.000003858 6 6 -0.000068571 0.000047243 0.000167274 7 1 -0.000008436 -0.000007091 -0.000000819 8 1 0.000003110 0.000008221 -0.000002618 9 1 0.000001316 0.000041161 0.000000003 10 6 0.000017738 0.000015242 0.000062050 11 6 0.000040543 0.000023652 0.000133580 12 6 -0.000000598 -0.000078302 0.000046412 13 6 -0.000075775 -0.000032874 -0.000116716 14 6 -0.000081494 -0.000076287 -0.000111977 15 6 -0.000006807 0.000012535 0.000000061 16 1 0.000004625 -0.000015256 0.000018198 17 1 -0.000006757 -0.000020384 -0.000006407 18 1 -0.000007321 -0.000001228 -0.000026860 19 1 -0.000017015 -0.000018409 -0.000017549 20 1 -0.000032781 0.000010365 0.000038397 21 1 0.000017391 0.000013155 -0.000010549 22 1 0.000005346 -0.000008141 -0.000024384 23 1 0.000010790 -0.000001656 -0.000017209 24 1 -0.000007232 0.000007679 -0.000018749 25 1 0.000007270 0.000011754 -0.000001616 26 1 0.000004318 -0.000006177 0.000007036 27 1 0.000011907 0.000012099 0.000022634 28 1 -0.000001913 -0.000010445 -0.000006154 29 1 0.000007193 0.000011091 0.000003226 30 1 0.000003781 -0.000003470 0.000015208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167274 RMS 0.000043764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195574 RMS 0.000060012 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 --- 0.00389 0.00475 0.00503 0.00568 0.00753 Eigenvalues --- 0.01270 0.01512 0.02170 0.02289 0.02495 Eigenvalues --- 0.02567 0.02846 0.03288 0.03845 0.04008 Eigenvalues --- 0.04155 0.04332 0.04521 0.04680 0.04762 Eigenvalues --- 0.04861 0.05037 0.05207 0.05457 0.05614 Eigenvalues --- 0.05930 0.06027 0.06635 0.07028 0.07227 Eigenvalues --- 0.07706 0.07755 0.08157 0.08214 0.08298 Eigenvalues --- 0.08313 0.08328 0.08347 0.08592 0.08866 Eigenvalues --- 0.08961 0.09148 0.11088 0.11647 0.12181 Eigenvalues --- 0.12190 0.12821 0.15605 0.17970 0.18498 Eigenvalues --- 0.20216 0.21506 0.23863 0.24806 0.26383 Eigenvalues --- 0.27050 0.27199 0.27444 0.27593 0.27912 Eigenvalues --- 0.28529 0.29346 0.29385 0.32671 0.32735 Eigenvalues --- 0.32797 0.32833 0.32851 0.32895 0.32933 Eigenvalues --- 0.32970 0.32985 0.32988 0.33002 0.33062 Eigenvalues --- 0.33137 0.33157 0.33206 0.33225 0.33263 Eigenvalues --- 0.33488 0.34340 0.34624 0.50002 RFO step: Lambda=-5.62114275D-05 EMin= 3.89107147D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01658144 RMS(Int)= 0.00008279 Iteration 2 RMS(Cart)= 0.00012613 RMS(Int)= 0.00001585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90701 -0.00004 0.00000 -0.00034 -0.00037 2.90664 R2 2.88286 0.00007 0.00000 0.00028 0.00026 2.88313 R3 2.98576 0.00005 0.00000 0.00007 0.00005 2.98581 R4 2.08659 -0.00001 0.00000 -0.00004 -0.00004 2.08655 R5 2.78203 0.00002 0.00000 -0.00014 -0.00014 2.78190 R6 2.53858 0.00007 0.00000 0.00018 0.00020 2.53878 R7 2.92173 -0.00007 0.00000 -0.00028 -0.00026 2.92147 R8 2.09520 -0.00002 0.00000 -0.00005 -0.00005 2.09515 R9 2.09409 0.00000 0.00000 0.00000 0.00000 2.09408 R10 2.90910 -0.00003 0.00000 0.00008 0.00009 2.90919 R11 2.09072 0.00000 0.00000 -0.00001 -0.00001 2.09072 R12 2.08692 -0.00002 0.00000 -0.00005 -0.00005 2.08687 R13 2.91523 0.00004 0.00000 0.00038 0.00039 2.91562 R14 2.08812 0.00000 0.00000 -0.00001 -0.00001 2.08812 R15 2.09347 -0.00001 0.00000 -0.00004 -0.00004 2.09342 R16 2.09048 -0.00003 0.00000 -0.00008 -0.00008 2.09041 R17 2.09077 -0.00005 0.00000 -0.00014 -0.00014 2.09063 R18 2.78097 0.00002 0.00000 0.00034 0.00033 2.78130 R19 2.90598 0.00004 0.00000 0.00062 0.00061 2.90659 R20 2.92261 0.00004 0.00000 -0.00006 -0.00005 2.92256 R21 2.09105 -0.00001 0.00000 -0.00003 -0.00003 2.09102 R22 2.09633 -0.00002 0.00000 -0.00008 -0.00008 2.09625 R23 2.91052 -0.00001 0.00000 -0.00047 -0.00045 2.91007 R24 2.09236 -0.00001 0.00000 -0.00004 -0.00004 2.09232 R25 2.08777 -0.00001 0.00000 -0.00002 -0.00002 2.08776 R26 2.91432 -0.00003 0.00000 -0.00045 -0.00044 2.91387 R27 2.08942 -0.00002 0.00000 -0.00005 -0.00005 2.08937 R28 2.09169 -0.00001 0.00000 -0.00002 -0.00002 2.09167 R29 2.88077 -0.00007 0.00000 -0.00005 -0.00006 2.88071 R30 2.09315 -0.00003 0.00000 -0.00008 -0.00008 2.09307 R31 2.08592 0.00000 0.00000 -0.00001 -0.00001 2.08590 R32 2.08203 -0.00001 0.00000 -0.00003 -0.00003 2.08200 A1 1.96582 -0.00007 0.00000 -0.00220 -0.00220 1.96362 A2 1.49278 0.00008 0.00000 0.00052 0.00048 1.49325 A3 1.98000 -0.00004 0.00000 0.00046 0.00048 1.98047 A4 2.12223 0.00008 0.00000 0.00174 0.00178 2.12401 A5 1.92626 0.00007 0.00000 0.00033 0.00032 1.92658 A6 1.94176 -0.00014 0.00000 -0.00093 -0.00093 1.94084 A7 2.15920 -0.00005 0.00000 -0.00172 -0.00173 2.15747 A8 1.64837 -0.00006 0.00000 0.00010 0.00003 1.64841 A9 2.45737 0.00011 0.00000 0.00097 0.00105 2.45841 A10 1.89352 0.00008 0.00000 -0.00146 -0.00149 1.89203 A11 1.92748 0.00001 0.00000 0.00070 0.00070 1.92819 A12 1.94158 -0.00006 0.00000 -0.00008 -0.00007 1.94151 A13 1.92706 -0.00002 0.00000 0.00032 0.00033 1.92740 A14 1.92450 -0.00002 0.00000 0.00034 0.00035 1.92485 A15 1.84989 0.00001 0.00000 0.00025 0.00024 1.85013 A16 1.95293 -0.00007 0.00000 -0.00156 -0.00156 1.95136 A17 1.90994 0.00003 0.00000 0.00053 0.00053 1.91047 A18 1.91460 0.00001 0.00000 0.00015 0.00015 1.91474 A19 1.90890 0.00004 0.00000 0.00058 0.00058 1.90948 A20 1.91737 0.00001 0.00000 0.00015 0.00015 1.91752 A21 1.85765 -0.00001 0.00000 0.00024 0.00024 1.85790 A22 1.97101 -0.00003 0.00000 -0.00035 -0.00035 1.97066 A23 1.91450 0.00000 0.00000 0.00032 0.00033 1.91483 A24 1.90317 0.00001 0.00000 -0.00038 -0.00038 1.90278 A25 1.91041 0.00000 0.00000 0.00018 0.00018 1.91059 A26 1.90505 0.00004 0.00000 0.00018 0.00018 1.90524 A27 1.85612 0.00000 0.00000 0.00007 0.00007 1.85619 A28 1.95119 0.00004 0.00000 -0.00037 -0.00043 1.95075 A29 1.93302 -0.00003 0.00000 0.00090 0.00092 1.93394 A30 1.90973 0.00002 0.00000 -0.00061 -0.00060 1.90912 A31 1.90984 0.00006 0.00000 0.00118 0.00118 1.91102 A32 1.91128 -0.00009 0.00000 -0.00118 -0.00116 1.91012 A33 1.84578 0.00001 0.00000 0.00009 0.00009 1.84587 A34 2.47711 0.00004 0.00000 0.00045 0.00051 2.47762 A35 1.64701 0.00005 0.00000 0.00019 0.00011 1.64713 A36 2.13922 -0.00009 0.00000 0.00083 0.00081 2.14003 A37 1.88226 0.00008 0.00000 0.00077 0.00075 1.88301 A38 1.95404 -0.00005 0.00000 0.00026 0.00027 1.95431 A39 1.92483 0.00001 0.00000 -0.00052 -0.00052 1.92432 A40 1.92536 0.00006 0.00000 0.00109 0.00110 1.92645 A41 1.92238 -0.00012 0.00000 -0.00155 -0.00155 1.92083 A42 1.85542 0.00001 0.00000 -0.00011 -0.00011 1.85530 A43 1.96969 -0.00003 0.00000 -0.00136 -0.00136 1.96833 A44 1.90062 0.00004 0.00000 0.00079 0.00079 1.90141 A45 1.91135 0.00000 0.00000 -0.00001 -0.00001 1.91133 A46 1.90701 0.00002 0.00000 0.00046 0.00046 1.90747 A47 1.91386 -0.00001 0.00000 -0.00004 -0.00004 1.91383 A48 1.85791 0.00000 0.00000 0.00026 0.00026 1.85818 A49 1.96923 -0.00005 0.00000 -0.00164 -0.00166 1.96758 A50 1.90825 0.00000 0.00000 0.00030 0.00030 1.90855 A51 1.90971 0.00002 0.00000 0.00042 0.00042 1.91013 A52 1.91010 0.00000 0.00000 0.00017 0.00017 1.91028 A53 1.90872 0.00003 0.00000 0.00061 0.00062 1.90934 A54 1.85429 -0.00001 0.00000 0.00025 0.00025 1.85454 A55 1.90288 0.00003 0.00000 0.00015 0.00013 1.90301 A56 1.91558 -0.00001 0.00000 -0.00020 -0.00020 1.91538 A57 1.92626 0.00000 0.00000 0.00013 0.00015 1.92641 A58 1.92606 0.00003 0.00000 0.00012 0.00013 1.92619 A59 1.93607 -0.00004 0.00000 -0.00021 -0.00020 1.93586 A60 1.85677 0.00001 0.00000 0.00000 -0.00001 1.85676 A61 1.49462 -0.00007 0.00000 -0.00020 -0.00025 1.49438 A62 2.11372 0.00009 0.00000 0.00040 0.00042 2.11414 A63 1.96065 0.00005 0.00000 -0.00040 -0.00040 1.96025 A64 1.91075 0.00007 0.00000 0.00272 0.00273 1.91348 A65 2.00582 0.00006 0.00000 -0.00058 -0.00057 2.00525 A66 1.93939 -0.00016 0.00000 -0.00141 -0.00142 1.93797 D1 0.81776 0.00006 0.00000 0.01126 0.01126 0.82902 D2 -2.15784 0.00000 0.00000 0.01399 0.01398 -2.14386 D3 2.95515 0.00017 0.00000 0.01303 0.01304 2.96819 D4 -0.02045 0.00012 0.00000 0.01576 0.01576 -0.00469 D5 -1.38636 0.00005 0.00000 0.01228 0.01228 -1.37408 D6 1.92123 0.00000 0.00000 0.01500 0.01499 1.93623 D7 -0.20930 -0.00007 0.00000 -0.01460 -0.01461 -0.22390 D8 1.92549 0.00000 0.00000 -0.01271 -0.01273 1.91276 D9 -2.32965 0.00001 0.00000 -0.01244 -0.01245 -2.34210 D10 -1.93806 -0.00017 0.00000 -0.01466 -0.01462 -1.95269 D11 0.19673 -0.00009 0.00000 -0.01277 -0.01275 0.18398 D12 2.22477 -0.00009 0.00000 -0.01250 -0.01247 2.21230 D13 2.02339 -0.00012 0.00000 -0.01546 -0.01545 2.00794 D14 -2.12501 -0.00005 0.00000 -0.01357 -0.01357 -2.13858 D15 -0.09697 -0.00004 0.00000 -0.01330 -0.01329 -0.11026 D16 0.01786 -0.00010 0.00000 -0.01376 -0.01376 0.00410 D17 -1.90467 -0.00016 0.00000 -0.01690 -0.01688 -1.92155 D18 2.02826 -0.00006 0.00000 -0.01452 -0.01452 2.01374 D19 2.00574 -0.00013 0.00000 -0.01572 -0.01574 1.99000 D20 0.08320 -0.00018 0.00000 -0.01885 -0.01885 0.06435 D21 -2.26705 -0.00008 0.00000 -0.01647 -0.01650 -2.28355 D22 -1.96207 -0.00008 0.00000 -0.01438 -0.01438 -1.97645 D23 2.39858 -0.00014 0.00000 -0.01752 -0.01750 2.38109 D24 0.04834 -0.00004 0.00000 -0.01514 -0.01514 0.03319 D25 -0.37939 -0.00001 0.00000 0.00082 0.00084 -0.37855 D26 -2.49362 -0.00005 0.00000 0.00093 0.00094 -2.49267 D27 1.74045 -0.00003 0.00000 0.00024 0.00024 1.74069 D28 2.49852 0.00004 0.00000 -0.00389 -0.00389 2.49464 D29 0.38430 0.00001 0.00000 -0.00378 -0.00378 0.38051 D30 -1.66482 0.00002 0.00000 -0.00448 -0.00448 -1.66931 D31 2.92958 -0.00009 0.00000 -0.00763 -0.00764 2.92194 D32 0.02101 -0.00012 0.00000 -0.01619 -0.01619 0.00482 D33 0.00720 -0.00012 0.00000 -0.00349 -0.00348 0.00372 D34 -2.90138 -0.00016 0.00000 -0.01204 -0.01203 -2.91340 D35 -0.57100 -0.00007 0.00000 -0.00730 -0.00730 -0.57830 D36 1.54764 -0.00005 0.00000 -0.00723 -0.00723 1.54041 D37 -2.70360 -0.00004 0.00000 -0.00654 -0.00654 -2.71014 D38 1.54349 -0.00002 0.00000 -0.00718 -0.00717 1.53631 D39 -2.62106 0.00001 0.00000 -0.00710 -0.00710 -2.62816 D40 -0.58911 0.00001 0.00000 -0.00642 -0.00642 -0.59553 D41 -2.70129 -0.00003 0.00000 -0.00647 -0.00647 -2.70776 D42 -0.58266 -0.00001 0.00000 -0.00640 -0.00639 -0.58905 D43 1.44929 0.00000 0.00000 -0.00571 -0.00571 1.44358 D44 1.14695 0.00005 0.00000 0.00314 0.00313 1.15009 D45 -3.00024 0.00002 0.00000 0.00336 0.00336 -2.99688 D46 -0.97406 0.00002 0.00000 0.00341 0.00341 -0.97065 D47 -0.97229 0.00003 0.00000 0.00310 0.00309 -0.96920 D48 1.16371 0.00000 0.00000 0.00331 0.00332 1.16703 D49 -3.09329 0.00000 0.00000 0.00336 0.00337 -3.08993 D50 -3.00522 0.00002 0.00000 0.00238 0.00237 -3.00285 D51 -0.86922 -0.00001 0.00000 0.00259 0.00259 -0.86663 D52 1.15696 -0.00001 0.00000 0.00264 0.00265 1.15961 D53 -0.68088 -0.00001 0.00000 0.00910 0.00912 -0.67176 D54 -2.82888 -0.00003 0.00000 0.00738 0.00740 -2.82148 D55 1.43858 -0.00002 0.00000 0.00727 0.00728 1.44586 D56 -2.81917 0.00002 0.00000 0.00881 0.00881 -2.81035 D57 1.31602 -0.00001 0.00000 0.00709 0.00709 1.32311 D58 -0.69971 0.00001 0.00000 0.00698 0.00698 -0.69273 D59 1.43906 0.00001 0.00000 0.00852 0.00852 1.44759 D60 -0.70894 -0.00002 0.00000 0.00680 0.00680 -0.70213 D61 -2.72467 -0.00001 0.00000 0.00669 0.00669 -2.71798 D62 -2.05739 -0.00019 0.00000 -0.01627 -0.01628 -2.07366 D63 0.06384 -0.00009 0.00000 -0.01424 -0.01424 0.04961 D64 2.12596 -0.00010 0.00000 -0.01455 -0.01455 2.11141 D65 0.80749 -0.00013 0.00000 -0.00618 -0.00620 0.80129 D66 2.92872 -0.00003 0.00000 -0.00415 -0.00416 2.92456 D67 -1.29235 -0.00004 0.00000 -0.00446 -0.00447 -1.29682 D68 -0.02045 0.00012 0.00000 0.01576 0.01576 -0.00469 D69 2.10025 0.00020 0.00000 0.01646 0.01647 2.11672 D70 -1.98628 0.00009 0.00000 0.01637 0.01638 -1.96990 D71 -2.99227 0.00008 0.00000 0.00958 0.00956 -2.98270 D72 -0.87157 0.00015 0.00000 0.01028 0.01027 -0.86130 D73 1.32509 0.00004 0.00000 0.01018 0.01018 1.33527 D74 -0.82092 -0.00003 0.00000 -0.00301 -0.00300 -0.82392 D75 1.29990 0.00000 0.00000 -0.00276 -0.00276 1.29714 D76 -2.95816 0.00001 0.00000 -0.00201 -0.00201 -2.96016 D77 -2.95986 -0.00005 0.00000 -0.00450 -0.00450 -2.96436 D78 -0.83904 -0.00003 0.00000 -0.00425 -0.00425 -0.84330 D79 1.18609 -0.00001 0.00000 -0.00350 -0.00350 1.18258 D80 1.28046 -0.00003 0.00000 -0.00408 -0.00408 1.27638 D81 -2.88191 -0.00001 0.00000 -0.00384 -0.00384 -2.88575 D82 -0.85678 0.00000 0.00000 -0.00309 -0.00309 -0.85986 D83 0.99982 0.00005 0.00000 0.00690 0.00690 1.00672 D84 3.12969 0.00003 0.00000 0.00622 0.00622 3.13591 D85 -1.12933 0.00003 0.00000 0.00693 0.00693 -1.12240 D86 -1.11738 0.00002 0.00000 0.00648 0.00648 -1.11090 D87 1.01249 -0.00001 0.00000 0.00580 0.00580 1.01829 D88 3.03665 -0.00001 0.00000 0.00650 0.00651 3.04316 D89 3.13565 0.00002 0.00000 0.00592 0.00592 3.14156 D90 -1.01767 -0.00001 0.00000 0.00524 0.00524 -1.01243 D91 1.00649 0.00000 0.00000 0.00594 0.00595 1.01244 D92 -1.01929 -0.00006 0.00000 -0.00243 -0.00243 -1.02172 D93 1.09228 -0.00002 0.00000 -0.00231 -0.00231 1.08996 D94 3.13324 -0.00002 0.00000 -0.00236 -0.00236 3.13089 D95 3.13507 -0.00003 0.00000 -0.00182 -0.00182 3.13325 D96 -1.03655 0.00001 0.00000 -0.00170 -0.00170 -1.03825 D97 1.00442 0.00001 0.00000 -0.00175 -0.00174 1.00267 D98 1.11042 -0.00004 0.00000 -0.00257 -0.00257 1.10785 D99 -3.06120 0.00000 0.00000 -0.00245 -0.00245 -3.06365 D100 -1.02023 0.00000 0.00000 -0.00249 -0.00249 -1.02272 D101 2.57609 0.00001 0.00000 -0.00301 -0.00305 2.57304 D102 0.88587 0.00001 0.00000 -0.00470 -0.00470 0.88117 D103 -1.34835 0.00000 0.00000 -0.00497 -0.00498 -1.35333 D104 0.47094 -0.00001 0.00000 -0.00293 -0.00296 0.46798 D105 -1.21928 -0.00001 0.00000 -0.00463 -0.00461 -1.22389 D106 2.82969 -0.00002 0.00000 -0.00489 -0.00489 2.82480 D107 -1.58238 -0.00001 0.00000 -0.00288 -0.00291 -1.58529 D108 3.01058 -0.00001 0.00000 -0.00457 -0.00456 3.00603 D109 0.77637 -0.00002 0.00000 -0.00484 -0.00484 0.77153 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.060726 0.001800 NO RMS Displacement 0.016579 0.001200 NO Predicted change in Energy=-2.829838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849618 -0.806013 -0.847915 2 6 0 0.600662 0.704545 -0.699329 3 6 0 1.670473 1.687208 -0.460578 4 6 0 2.886873 0.947688 0.142352 5 6 0 2.455228 -0.230108 1.034800 6 6 0 1.759278 -1.358323 0.245329 7 1 0 3.532255 0.572805 -0.674334 8 1 0 3.335120 -0.639157 1.563438 9 1 0 1.189696 -2.000216 0.943341 10 6 0 -0.736090 0.584431 -0.639697 11 6 0 -1.954276 1.341290 -0.308965 12 6 0 -2.652646 0.625516 0.870771 13 6 0 -2.766862 -0.895877 0.661637 14 6 0 -1.398084 -1.572023 0.445082 15 6 0 -0.722101 -0.948039 -0.770444 16 1 0 -1.729802 2.391850 -0.043782 17 1 0 -2.084249 0.825380 1.799690 18 1 0 -3.267195 -1.349491 1.537054 19 1 0 -0.768466 -1.439438 1.346629 20 1 0 2.524244 -2.014867 -0.210424 21 1 0 1.766784 0.143754 1.818045 22 1 0 3.501075 1.655642 0.726385 23 1 0 1.320289 2.482088 0.228453 24 1 0 -1.524038 -2.660344 0.310565 25 1 0 -3.419580 -1.100172 -0.208636 26 1 0 -3.658797 1.056597 1.020430 27 1 0 -2.632534 1.379625 -1.185903 28 1 0 1.959786 2.201545 -1.398520 29 1 0 -1.153562 -1.337575 -1.706367 30 1 0 1.227895 -1.093455 -1.844632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538129 0.000000 3 C 2.653297 1.472116 0.000000 4 C 2.864699 2.448327 1.545977 0.000000 5 C 2.540525 2.705586 2.555014 1.539475 0.000000 6 C 1.525684 2.547586 3.127532 2.569000 1.542881 7 H 3.021227 2.934658 2.180325 1.106360 2.173889 8 H 3.467014 3.795116 3.504235 2.176807 1.104983 9 H 2.179535 3.218860 3.974825 3.494586 2.177893 10 C 2.119236 1.343462 2.653252 3.724167 3.694851 11 C 3.572562 2.661868 3.644373 4.878046 4.870188 12 C 4.155600 3.613236 4.646401 5.596487 5.181639 13 C 3.919917 3.969105 5.255629 5.969347 5.277568 14 C 2.703845 3.238429 4.567149 4.980105 4.122683 15 C 1.580024 2.117970 3.572808 4.177520 3.724212 16 H 4.186450 2.950899 3.497444 4.840861 5.054946 17 H 4.275375 3.669938 4.466486 5.241544 4.722919 18 H 4.788694 4.917397 6.131284 6.715264 5.852470 19 H 2.799187 3.264524 4.357791 4.528814 3.457155 20 H 2.161504 3.366660 3.807475 3.005442 2.177317 21 H 2.974995 2.830459 2.753843 2.169989 1.107791 22 H 3.945679 3.368922 2.181967 1.104326 2.178294 23 H 3.491662 2.130329 1.108705 2.194535 3.048654 24 H 3.227207 4.105693 5.449842 5.701081 4.718593 25 H 4.326807 4.433974 5.808752 6.639900 6.067661 26 H 5.223584 4.607006 5.567062 6.605201 6.247969 27 H 4.125122 3.338570 4.374538 5.693390 5.779973 28 H 3.252851 2.139414 1.108142 2.192244 3.475549 29 H 2.243263 2.874314 4.321629 4.996529 4.665174 30 H 1.104156 2.222149 3.137446 3.296449 3.246974 6 7 8 9 10 6 C 0.000000 7 H 2.778216 0.000000 8 H 2.176669 2.552517 0.000000 9 H 1.106196 3.837303 2.615310 0.000000 10 C 3.283966 4.268501 4.788081 3.590970 0.000000 11 C 4.624461 5.552125 5.950275 4.755891 1.471801 12 C 4.877691 6.375197 6.158939 4.654388 2.440571 13 C 4.568710 6.604598 6.173599 4.117435 2.829985 14 C 3.170883 5.491960 4.952189 2.669872 2.503053 15 C 2.712448 4.519043 4.690784 2.774726 1.538102 16 H 5.130406 5.603192 6.117482 5.365456 2.146937 17 H 4.685861 6.142451 5.618740 4.408633 2.797534 18 H 5.189803 7.403916 6.640469 4.543106 3.858081 19 H 2.758429 5.160389 4.186510 2.076417 2.835945 20 H 1.106316 2.815555 2.386773 1.764202 4.191707 21 H 2.174794 3.084303 1.771285 2.386367 3.535403 22 H 3.514151 1.770740 2.448326 4.330685 4.579000 23 H 3.865457 3.058297 3.947645 4.540833 2.929757 24 H 3.532659 6.081890 5.409834 2.863656 3.471660 25 H 5.205122 7.165454 6.998482 4.835551 3.197627 26 H 5.982320 7.403884 7.217015 5.732184 3.394286 27 H 5.369619 6.238372 6.873664 5.528694 2.127716 28 H 3.926208 2.376951 4.328317 4.871565 3.233978 29 H 3.506306 5.164448 5.597113 3.598737 2.237448 30 H 2.172662 3.075076 4.032583 2.931973 2.850335 11 12 13 14 15 11 C 0.000000 12 C 1.546554 0.000000 13 C 2.570463 1.539941 0.000000 14 C 3.060283 2.565993 1.541955 0.000000 15 C 2.640502 2.982728 2.496923 1.524405 0.000000 16 H 1.106520 2.192711 3.518843 4.007657 3.563475 17 H 2.174736 1.107209 2.173441 2.837839 3.406765 18 H 3.517363 2.173075 1.105646 2.176120 3.458788 19 H 3.446678 2.835598 2.181343 1.107603 2.173849 20 H 5.597379 5.911075 5.477995 4.001307 3.462731 21 H 4.450231 4.545414 4.792917 3.852961 3.753244 22 H 5.561620 6.241017 6.767678 5.873560 5.182168 23 H 3.508990 4.432115 5.320065 4.885928 4.115206 24 H 4.072100 3.519156 2.186597 1.103812 2.177997 25 H 2.849196 2.175157 1.106867 2.176336 2.759558 26 H 2.180305 1.104793 2.176335 3.514470 3.981203 27 H 1.109290 2.190660 2.934171 3.591129 3.039799 28 H 4.152957 5.376623 6.014937 5.377171 4.184122 29 H 3.125731 3.569681 2.899186 2.177955 1.101747 30 H 4.290976 5.038539 4.720011 3.516757 2.231034 16 17 18 19 20 16 H 0.000000 17 H 2.444964 0.000000 18 H 4.342839 2.489659 0.000000 19 H 4.187622 2.658186 2.507588 0.000000 20 H 6.127303 5.774580 6.085817 3.687475 0.000000 21 H 4.554827 3.910934 5.258296 3.025925 3.057463 22 H 5.338280 5.747796 7.449663 5.309727 3.912090 23 H 3.063545 4.099310 6.118696 4.581657 4.675974 24 H 5.068783 3.831657 2.502239 1.770573 4.132392 25 H 3.882878 3.086135 1.769976 3.092306 6.013794 26 H 2.576134 1.771979 2.491890 3.832834 7.012767 27 H 1.773123 3.085704 3.907092 4.223220 6.250320 28 H 3.935046 5.336346 6.967695 5.313751 4.416822 29 H 4.123694 4.223386 3.871352 3.078873 4.027757 30 H 4.913083 5.285197 5.630914 3.780120 2.280385 21 22 23 24 25 21 H 0.000000 22 H 2.546623 0.000000 23 H 2.862510 2.384697 0.000000 24 H 4.578752 6.637198 5.877205 0.000000 25 H 5.705538 7.507611 5.957347 2.509339 0.000000 26 H 5.559353 7.190902 5.239326 4.344738 2.493889 27 H 5.468554 6.430722 4.340580 4.448542 2.779188 28 H 3.823355 2.681194 1.770509 6.220608 6.422984 29 H 4.810846 6.045103 4.945027 2.440284 2.726609 30 H 3.903369 4.397159 4.134093 3.830555 4.927022 26 27 28 29 30 26 H 0.000000 27 H 2.454683 0.000000 28 H 6.223399 4.670135 0.000000 29 H 4.409499 3.137103 4.723671 0.000000 30 H 6.058966 4.631735 3.404659 2.397926 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 0.802826 -0.724493 -0.975250 2 6 0 0.703645 0.754780 -0.565669 3 6 0 1.856102 1.557072 -0.123746 4 6 0 2.959634 0.594498 0.371949 5 6 0 2.366796 -0.666757 1.025983 6 6 0 1.597286 -1.556073 0.027258 7 1 0 3.601551 0.299860 -0.479616 8 1 0 3.173541 -1.256062 1.498074 9 1 0 0.931843 -2.243815 0.582117 10 6 0 -0.639686 0.773484 -0.567347 11 6 0 -1.788079 1.589774 -0.141837 12 6 0 -2.612224 0.759546 0.869763 13 6 0 -2.872071 -0.679883 0.388160 14 6 0 -1.571247 -1.453712 0.093764 15 6 0 -0.777063 -0.704572 -0.970132 16 1 0 -1.469787 2.546618 0.313712 17 1 0 -2.071591 0.730122 1.835559 18 1 0 -3.457880 -1.222063 1.153224 19 1 0 -0.975392 -1.550888 1.022363 20 1 0 2.311710 -2.202600 -0.516373 21 1 0 1.683598 -0.362537 1.843230 22 1 0 3.614588 1.117552 1.090967 23 1 0 1.556792 2.252605 0.686114 24 1 0 -1.801818 -2.481185 -0.237198 25 1 0 -3.499754 -0.655810 -0.523207 26 1 0 -3.574744 1.265521 1.064984 27 1 0 -2.415871 1.855212 -1.017021 28 1 0 2.241501 2.192761 -0.945539 29 1 0 -1.200808 -0.874526 -1.972830 30 1 0 1.197006 -0.872757 -1.995936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7372802 0.7115165 0.6029413 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 419.8849051969 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\product irc Pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000180 0.000059 0.002318 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.840408687731E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0002 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 -0.000114789 -0.000088598 -0.001002294 2 6 -0.000315756 -0.000000679 0.000811421 3 6 0.000015782 0.000087373 -0.000079449 4 6 0.000123291 0.000053134 0.000052592 5 6 0.000031283 0.000011166 0.000016539 6 6 0.000020156 0.000048144 -0.000009588 7 1 -0.000021168 0.000001682 0.000022920 8 1 -0.000020166 0.000006199 -0.000022648 9 1 -0.000073992 0.000162302 0.000043478 10 6 0.000077328 -0.000025320 -0.000717448 11 6 0.000051075 -0.000088996 -0.000056688 12 6 -0.000033967 0.000068544 -0.000020644 13 6 -0.000063401 -0.000072235 0.000007572 14 6 -0.000000875 -0.000117520 -0.000162255 15 6 0.000065739 0.000072424 0.001222792 16 1 0.000029845 -0.000079364 0.000078970 17 1 -0.000010625 0.000000693 -0.000029577 18 1 -0.000031492 -0.000016131 -0.000025467 19 1 0.000067325 -0.000045716 0.000005370 20 1 -0.000042178 -0.000113555 0.000013056 21 1 0.000016791 -0.000023358 0.000016841 22 1 0.000030869 -0.000012564 -0.000029258 23 1 0.000016751 -0.000000810 -0.000027903 24 1 0.000003466 -0.000012729 -0.000003172 25 1 0.000008396 -0.000003454 0.000016306 26 1 0.000009397 0.000037071 0.000029729 27 1 -0.000007688 0.000090432 -0.000084622 28 1 -0.000008403 -0.000007055 0.000005104 29 1 0.000051536 0.000124532 -0.000093958 30 1 0.000125470 -0.000055612 0.000022281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222792 RMS 0.000212416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216058 RMS 0.000063136 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= -2.75D-05 DEPred=-2.83D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 9.59D-02 DXNew= 5.0454D-01 2.8762D-01 Trust test= 9.71D-01 RLast= 9.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00290 0.00493 0.00506 0.00583 0.00795 Eigenvalues --- 0.01270 0.01511 0.02152 0.02264 0.02566 Eigenvalues --- 0.02645 0.02866 0.03288 0.03846 0.04042 Eigenvalues --- 0.04167 0.04354 0.04572 0.04671 0.04769 Eigenvalues --- 0.04846 0.05020 0.05220 0.05466 0.05616 Eigenvalues --- 0.05934 0.06031 0.06638 0.06990 0.07240 Eigenvalues --- 0.07755 0.08132 0.08143 0.08214 0.08297 Eigenvalues --- 0.08304 0.08326 0.08383 0.08870 0.08914 Eigenvalues --- 0.09001 0.09492 0.11068 0.11655 0.12172 Eigenvalues --- 0.12181 0.12839 0.15643 0.17845 0.18484 Eigenvalues --- 0.20091 0.21498 0.23873 0.24794 0.26467 Eigenvalues --- 0.27071 0.27206 0.27438 0.27621 0.27913 Eigenvalues --- 0.28547 0.29344 0.29387 0.32687 0.32735 Eigenvalues --- 0.32798 0.32832 0.32856 0.32896 0.32933 Eigenvalues --- 0.32971 0.32987 0.32997 0.33002 0.33062 Eigenvalues --- 0.33138 0.33157 0.33205 0.33229 0.33264 Eigenvalues --- 0.33489 0.34355 0.34652 0.50083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.07683105D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97694 0.02306 Iteration 1 RMS(Cart)= 0.00609573 RMS(Int)= 0.00001716 Iteration 2 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90664 0.00004 0.00001 0.00020 0.00020 2.90685 R2 2.88313 -0.00001 -0.00001 0.00018 0.00017 2.88330 R3 2.98581 -0.00007 0.00000 -0.00022 -0.00021 2.98560 R4 2.08655 0.00004 0.00000 0.00010 0.00010 2.08665 R5 2.78190 0.00015 0.00000 0.00030 0.00031 2.78220 R6 2.53878 -0.00013 0.00000 -0.00017 -0.00018 2.53859 R7 2.92147 0.00009 0.00001 0.00019 0.00020 2.92167 R8 2.09515 -0.00002 0.00000 -0.00008 -0.00008 2.09507 R9 2.09408 -0.00001 0.00000 -0.00003 -0.00003 2.09406 R10 2.90919 0.00001 0.00000 -0.00002 -0.00002 2.90917 R11 2.09072 -0.00003 0.00000 -0.00009 -0.00009 2.09063 R12 2.08687 -0.00001 0.00000 -0.00003 -0.00003 2.08684 R13 2.91562 0.00006 -0.00001 0.00050 0.00049 2.91611 R14 2.08812 -0.00003 0.00000 -0.00009 -0.00009 2.08803 R15 2.09342 -0.00001 0.00000 -0.00003 -0.00003 2.09339 R16 2.09041 -0.00003 0.00000 -0.00011 -0.00011 2.09030 R17 2.09063 0.00003 0.00000 0.00005 0.00006 2.09069 R18 2.78130 -0.00009 -0.00001 -0.00017 -0.00018 2.78112 R19 2.90659 -0.00004 -0.00001 -0.00042 -0.00043 2.90616 R20 2.92256 0.00003 0.00000 0.00036 0.00036 2.92292 R21 2.09102 -0.00005 0.00000 -0.00016 -0.00016 2.09086 R22 2.09625 0.00007 0.00000 0.00020 0.00020 2.09645 R23 2.91007 0.00009 0.00001 0.00037 0.00038 2.91045 R24 2.09232 -0.00003 0.00000 -0.00010 -0.00010 2.09222 R25 2.08776 0.00001 0.00000 0.00002 0.00002 2.08778 R26 2.91387 0.00009 0.00001 0.00020 0.00021 2.91408 R27 2.08937 0.00000 0.00000 -0.00002 -0.00001 2.08935 R28 2.09167 -0.00002 0.00000 -0.00006 -0.00006 2.09162 R29 2.88071 -0.00009 0.00000 -0.00055 -0.00055 2.88016 R30 2.09307 0.00004 0.00000 0.00008 0.00009 2.09315 R31 2.08590 0.00001 0.00000 0.00003 0.00003 2.08593 R32 2.08200 0.00002 0.00000 0.00004 0.00004 2.08204 A1 1.96362 -0.00011 0.00005 -0.00202 -0.00198 1.96164 A2 1.49325 0.00004 -0.00001 -0.00024 -0.00024 1.49301 A3 1.98047 0.00010 -0.00001 0.00182 0.00181 1.98228 A4 2.12401 -0.00015 -0.00004 -0.00150 -0.00155 2.12246 A5 1.92658 0.00001 -0.00001 0.00058 0.00058 1.92716 A6 1.94084 0.00012 0.00002 0.00132 0.00134 1.94218 A7 2.15747 -0.00001 0.00004 -0.00067 -0.00064 2.15684 A8 1.64841 -0.00009 0.00000 0.00004 0.00004 1.64844 A9 2.45841 0.00011 -0.00002 0.00156 0.00153 2.45994 A10 1.89203 0.00003 0.00003 -0.00035 -0.00032 1.89171 A11 1.92819 0.00000 -0.00002 0.00079 0.00078 1.92897 A12 1.94151 -0.00002 0.00000 -0.00060 -0.00060 1.94091 A13 1.92740 0.00000 -0.00001 0.00088 0.00087 1.92827 A14 1.92485 -0.00002 -0.00001 -0.00066 -0.00067 1.92418 A15 1.85013 0.00000 -0.00001 -0.00004 -0.00004 1.85009 A16 1.95136 -0.00009 0.00004 -0.00066 -0.00062 1.95074 A17 1.91047 0.00002 -0.00001 -0.00008 -0.00009 1.91038 A18 1.91474 0.00004 0.00000 0.00050 0.00050 1.91524 A19 1.90948 0.00001 -0.00001 -0.00008 -0.00009 1.90939 A20 1.91752 0.00004 0.00000 0.00041 0.00041 1.91793 A21 1.85790 -0.00002 -0.00001 -0.00008 -0.00009 1.85781 A22 1.97066 0.00001 0.00001 0.00068 0.00068 1.97134 A23 1.91483 0.00001 -0.00001 0.00011 0.00011 1.91494 A24 1.90278 -0.00001 0.00001 -0.00032 -0.00031 1.90247 A25 1.91059 -0.00001 0.00000 -0.00009 -0.00009 1.91049 A26 1.90524 0.00000 0.00000 -0.00021 -0.00021 1.90502 A27 1.85619 0.00000 0.00000 -0.00023 -0.00023 1.85596 A28 1.95075 0.00009 0.00001 0.00091 0.00090 1.95165 A29 1.93394 -0.00005 -0.00002 -0.00101 -0.00103 1.93291 A30 1.90912 -0.00002 0.00001 0.00035 0.00037 1.90949 A31 1.91102 -0.00005 -0.00003 -0.00112 -0.00114 1.90988 A32 1.91012 0.00000 0.00003 0.00065 0.00068 1.91081 A33 1.84587 0.00003 0.00000 0.00020 0.00019 1.84606 A34 2.47762 -0.00006 -0.00001 0.00004 0.00003 2.47764 A35 1.64713 0.00010 0.00000 -0.00005 -0.00004 1.64708 A36 2.14003 -0.00006 -0.00002 -0.00005 -0.00007 2.13996 A37 1.88301 0.00006 -0.00002 0.00048 0.00046 1.88347 A38 1.95431 -0.00004 -0.00001 -0.00069 -0.00069 1.95361 A39 1.92432 -0.00001 0.00001 0.00034 0.00036 1.92467 A40 1.92645 -0.00004 -0.00003 -0.00065 -0.00068 1.92578 A41 1.92083 0.00002 0.00004 0.00053 0.00057 1.92140 A42 1.85530 0.00001 0.00000 -0.00001 0.00000 1.85530 A43 1.96833 -0.00002 0.00003 0.00047 0.00050 1.96883 A44 1.90141 0.00001 -0.00002 -0.00032 -0.00033 1.90108 A45 1.91133 -0.00001 0.00000 0.00002 0.00002 1.91135 A46 1.90747 0.00000 -0.00001 -0.00036 -0.00037 1.90710 A47 1.91383 0.00004 0.00000 0.00041 0.00041 1.91424 A48 1.85818 -0.00001 -0.00001 -0.00028 -0.00029 1.85789 A49 1.96758 -0.00002 0.00004 -0.00045 -0.00041 1.96717 A50 1.90855 0.00004 -0.00001 0.00043 0.00042 1.90897 A51 1.91013 -0.00002 -0.00001 -0.00006 -0.00007 1.91006 A52 1.91028 0.00000 0.00000 0.00034 0.00034 1.91061 A53 1.90934 0.00001 -0.00001 -0.00005 -0.00007 1.90927 A54 1.85454 -0.00002 -0.00001 -0.00019 -0.00019 1.85435 A55 1.90301 -0.00007 0.00000 -0.00113 -0.00113 1.90187 A56 1.91538 0.00009 0.00000 0.00107 0.00108 1.91646 A57 1.92641 -0.00001 0.00000 -0.00004 -0.00005 1.92637 A58 1.92619 -0.00002 0.00000 0.00032 0.00032 1.92651 A59 1.93586 0.00004 0.00000 -0.00013 -0.00013 1.93573 A60 1.85676 -0.00002 0.00000 -0.00003 -0.00003 1.85673 A61 1.49438 -0.00006 0.00001 0.00024 0.00025 1.49462 A62 2.11414 0.00018 -0.00001 0.00260 0.00259 2.11673 A63 1.96025 -0.00014 0.00001 -0.00189 -0.00188 1.95837 A64 1.91348 0.00016 -0.00006 0.00246 0.00239 1.91587 A65 2.00525 -0.00011 0.00001 -0.00224 -0.00222 2.00303 A66 1.93797 -0.00003 0.00003 -0.00094 -0.00090 1.93707 D1 0.82902 0.00008 -0.00026 0.00641 0.00614 0.83516 D2 -2.14386 -0.00004 -0.00032 0.00211 0.00178 -2.14208 D3 2.96819 -0.00009 -0.00030 0.00431 0.00400 2.97219 D4 -0.00469 -0.00021 -0.00036 0.00001 -0.00036 -0.00505 D5 -1.37408 0.00007 -0.00028 0.00580 0.00552 -1.36856 D6 1.93623 -0.00005 -0.00035 0.00150 0.00116 1.93739 D7 -0.22390 -0.00008 0.00034 -0.01060 -0.01026 -0.23416 D8 1.91276 -0.00012 0.00029 -0.01213 -0.01183 1.90093 D9 -2.34210 -0.00012 0.00029 -0.01226 -0.01197 -2.35407 D10 -1.95269 0.00002 0.00034 -0.00812 -0.00779 -1.96047 D11 0.18398 -0.00002 0.00029 -0.00965 -0.00935 0.17463 D12 2.21230 -0.00002 0.00029 -0.00978 -0.00949 2.20281 D13 2.00794 -0.00002 0.00036 -0.00929 -0.00894 1.99900 D14 -2.13858 -0.00006 0.00031 -0.01082 -0.01051 -2.14909 D15 -0.11026 -0.00007 0.00031 -0.01095 -0.01064 -0.12090 D16 0.00410 0.00018 0.00032 -0.00001 0.00031 0.00441 D17 -1.92155 0.00001 0.00039 -0.00342 -0.00303 -1.92458 D18 2.01374 0.00003 0.00033 -0.00254 -0.00220 2.01154 D19 1.99000 0.00005 0.00036 -0.00284 -0.00248 1.98751 D20 0.06435 -0.00012 0.00043 -0.00625 -0.00582 0.05852 D21 -2.28355 -0.00010 0.00038 -0.00537 -0.00500 -2.28854 D22 -1.97645 0.00005 0.00033 -0.00198 -0.00165 -1.97810 D23 2.38109 -0.00012 0.00040 -0.00539 -0.00499 2.37609 D24 0.03319 -0.00010 0.00035 -0.00451 -0.00416 0.02903 D25 -0.37855 -0.00006 -0.00002 0.00127 0.00125 -0.37730 D26 -2.49267 -0.00008 -0.00002 -0.00008 -0.00010 -2.49277 D27 1.74069 -0.00007 -0.00001 -0.00017 -0.00017 1.74052 D28 2.49464 0.00010 0.00009 0.00769 0.00778 2.50241 D29 0.38051 0.00007 0.00009 0.00634 0.00643 0.38694 D30 -1.66931 0.00008 0.00010 0.00625 0.00636 -1.66295 D31 2.92194 0.00012 0.00018 -0.00033 -0.00015 2.92179 D32 0.00482 0.00022 0.00037 -0.00001 0.00037 0.00519 D33 0.00372 -0.00001 0.00008 -0.00553 -0.00545 -0.00173 D34 -2.91340 0.00009 0.00028 -0.00521 -0.00493 -2.91834 D35 -0.57830 0.00000 0.00017 -0.00400 -0.00383 -0.58213 D36 1.54041 -0.00002 0.00017 -0.00458 -0.00442 1.53600 D37 -2.71014 -0.00002 0.00015 -0.00444 -0.00428 -2.71443 D38 1.53631 0.00003 0.00017 -0.00271 -0.00254 1.53377 D39 -2.62816 0.00000 0.00016 -0.00329 -0.00312 -2.63128 D40 -0.59553 0.00001 0.00015 -0.00314 -0.00299 -0.59852 D41 -2.70776 0.00002 0.00015 -0.00262 -0.00247 -2.71023 D42 -0.58905 -0.00001 0.00015 -0.00320 -0.00306 -0.59210 D43 1.44358 0.00000 0.00013 -0.00306 -0.00292 1.44066 D44 1.15009 -0.00001 -0.00007 -0.00092 -0.00099 1.14909 D45 -2.99688 -0.00001 -0.00008 -0.00048 -0.00056 -2.99744 D46 -0.97065 -0.00001 -0.00008 -0.00087 -0.00095 -0.97160 D47 -0.96920 0.00001 -0.00007 -0.00033 -0.00041 -0.96960 D48 1.16703 0.00001 -0.00008 0.00010 0.00002 1.16705 D49 -3.08993 0.00001 -0.00008 -0.00029 -0.00037 -3.09029 D50 -3.00285 0.00001 -0.00005 -0.00043 -0.00049 -3.00334 D51 -0.86663 0.00001 -0.00006 0.00000 -0.00006 -0.86668 D52 1.15961 0.00001 -0.00006 -0.00039 -0.00045 1.15916 D53 -0.67176 0.00000 -0.00021 0.00853 0.00832 -0.66344 D54 -2.82148 0.00004 -0.00017 0.00999 0.00982 -2.81166 D55 1.44586 0.00003 -0.00017 0.01001 0.00984 1.45571 D56 -2.81035 -0.00002 -0.00020 0.00798 0.00777 -2.80258 D57 1.32311 0.00003 -0.00016 0.00944 0.00928 1.33239 D58 -0.69273 0.00002 -0.00016 0.00946 0.00930 -0.68343 D59 1.44759 0.00000 -0.00020 0.00842 0.00822 1.45581 D60 -0.70213 0.00004 -0.00016 0.00988 0.00973 -0.69241 D61 -2.71798 0.00003 -0.00015 0.00990 0.00975 -2.70823 D62 -2.07366 0.00001 0.00038 -0.00389 -0.00351 -2.07717 D63 0.04961 -0.00002 0.00033 -0.00481 -0.00448 0.04512 D64 2.11141 -0.00003 0.00034 -0.00503 -0.00469 2.10672 D65 0.80129 -0.00009 0.00014 -0.00427 -0.00412 0.79717 D66 2.92456 -0.00012 0.00010 -0.00519 -0.00509 2.91947 D67 -1.29682 -0.00014 0.00010 -0.00541 -0.00530 -1.30212 D68 -0.00469 -0.00021 -0.00036 0.00001 -0.00036 -0.00505 D69 2.11672 -0.00002 -0.00038 0.00319 0.00281 2.11953 D70 -1.96990 -0.00001 -0.00038 0.00223 0.00185 -1.96805 D71 -2.98270 -0.00014 -0.00022 0.00023 0.00000 -2.98270 D72 -0.86130 0.00006 -0.00024 0.00341 0.00318 -0.85812 D73 1.33527 0.00006 -0.00023 0.00245 0.00222 1.33749 D74 -0.82392 -0.00001 0.00007 0.00099 0.00106 -0.82286 D75 1.29714 -0.00002 0.00006 0.00063 0.00069 1.29783 D76 -2.96016 -0.00004 0.00005 0.00012 0.00017 -2.95999 D77 -2.96436 0.00002 0.00010 0.00193 0.00204 -2.96232 D78 -0.84330 0.00002 0.00010 0.00157 0.00167 -0.84163 D79 1.18258 0.00000 0.00008 0.00107 0.00115 1.18373 D80 1.27638 0.00002 0.00009 0.00201 0.00211 1.27849 D81 -2.88575 0.00002 0.00009 0.00165 0.00174 -2.88401 D82 -0.85986 0.00000 0.00007 0.00115 0.00122 -0.85865 D83 1.00672 0.00000 -0.00016 0.00124 0.00108 1.00780 D84 3.13591 0.00002 -0.00014 0.00167 0.00153 3.13744 D85 -1.12240 0.00001 -0.00016 0.00166 0.00150 -1.12091 D86 -1.11090 0.00000 -0.00015 0.00157 0.00142 -1.10948 D87 1.01829 0.00002 -0.00013 0.00201 0.00188 1.02016 D88 3.04316 0.00001 -0.00015 0.00199 0.00184 3.04500 D89 3.14156 0.00000 -0.00014 0.00189 0.00175 -3.13987 D90 -1.01243 0.00002 -0.00012 0.00232 0.00220 -1.01023 D91 1.01244 0.00001 -0.00014 0.00231 0.00217 1.01461 D92 -1.02172 0.00004 0.00006 -0.00040 -0.00035 -1.02207 D93 1.08996 0.00003 0.00005 -0.00006 0.00000 1.08996 D94 3.13089 0.00004 0.00005 0.00053 0.00058 3.13147 D95 3.13325 0.00001 0.00004 -0.00089 -0.00085 3.13240 D96 -1.03825 -0.00001 0.00004 -0.00054 -0.00050 -1.03875 D97 1.00267 0.00001 0.00004 0.00004 0.00008 1.00276 D98 1.10785 0.00002 0.00006 -0.00083 -0.00077 1.10708 D99 -3.06365 0.00000 0.00006 -0.00048 -0.00042 -3.06407 D100 -1.02272 0.00002 0.00006 0.00011 0.00016 -1.02256 D101 2.57304 0.00009 0.00007 0.00234 0.00241 2.57546 D102 0.88117 -0.00001 0.00011 -0.00069 -0.00058 0.88058 D103 -1.35333 0.00003 0.00011 0.00106 0.00118 -1.35215 D104 0.46798 0.00004 0.00007 0.00154 0.00161 0.46959 D105 -1.22389 -0.00006 0.00011 -0.00150 -0.00139 -1.22528 D106 2.82480 -0.00002 0.00011 0.00026 0.00037 2.82517 D107 -1.58529 0.00007 0.00007 0.00146 0.00153 -1.58376 D108 3.00603 -0.00004 0.00011 -0.00158 -0.00147 3.00455 D109 0.77153 0.00000 0.00011 0.00018 0.00029 0.77182 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.025004 0.001800 NO RMS Displacement 0.006093 0.001200 NO Predicted change in Energy=-8.713721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850028 -0.805027 -0.844619 2 6 0 0.600762 0.705501 -0.695139 3 6 0 1.671661 1.688197 -0.460436 4 6 0 2.890795 0.947800 0.136130 5 6 0 2.462072 -0.227323 1.033477 6 6 0 1.757457 -1.355689 0.251433 7 1 0 3.529873 0.569789 -0.684000 8 1 0 3.344266 -0.637664 1.557157 9 1 0 1.183398 -1.987758 0.954632 10 6 0 -0.735913 0.585213 -0.636274 11 6 0 -1.954283 1.341599 -0.305558 12 6 0 -2.656450 0.622304 0.870023 13 6 0 -2.770627 -0.898702 0.656625 14 6 0 -1.400951 -1.574524 0.443988 15 6 0 -0.721599 -0.946989 -0.767461 16 1 0 -1.728904 2.390535 -0.035118 17 1 0 -2.090436 0.819163 1.800972 18 1 0 -3.275121 -1.354574 1.528464 19 1 0 -0.774121 -1.444886 1.347959 20 1 0 2.516887 -2.021545 -0.200121 21 1 0 1.780016 0.150019 1.820609 22 1 0 3.510503 1.655559 0.714522 23 1 0 1.324925 2.483483 0.229798 24 1 0 -1.526581 -2.662417 0.305625 25 1 0 -3.419559 -1.100397 -0.217042 26 1 0 -3.662652 1.053703 1.018512 27 1 0 -2.630265 1.384909 -1.184154 28 1 0 1.957071 2.202062 -1.399812 29 1 0 -1.151287 -1.333945 -1.705290 30 1 0 1.230033 -1.093528 -1.840430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538236 0.000000 3 C 2.653081 1.472278 0.000000 4 C 2.863390 2.448259 1.546080 0.000000 5 C 2.541589 2.706058 2.554553 1.539464 0.000000 6 C 1.525774 2.546065 3.127197 2.569788 1.543141 7 H 3.016203 2.932274 2.180313 1.106312 2.173778 8 H 3.466664 3.795226 3.503985 2.176844 1.104937 9 H 2.178828 3.211674 3.969063 3.493230 2.177236 10 C 2.119288 1.343366 2.654036 3.725733 3.698026 11 C 3.572499 2.661700 3.645763 4.881081 4.874292 12 C 4.156038 3.614703 4.651752 5.605040 5.191132 13 C 3.920669 3.970767 5.260589 5.977641 5.289037 14 C 2.705465 3.240830 4.572120 4.987583 4.133449 15 C 1.579910 2.117685 3.572976 4.178049 3.727876 16 H 4.185427 2.949968 3.498288 4.842771 5.055627 17 H 4.275918 3.672334 4.474658 5.253657 4.733869 18 H 4.790655 4.920445 6.138797 6.727410 5.867801 19 H 2.802620 3.269360 4.366733 4.541486 3.471932 20 H 2.161877 3.369474 3.813706 3.011625 2.178074 21 H 2.980004 2.833405 2.753342 2.169736 1.107774 22 H 3.945064 3.369918 2.182414 1.104309 2.178574 23 H 3.492019 2.130995 1.108661 2.195232 3.047535 24 H 3.228193 4.107309 5.453755 5.707505 4.729568 25 H 4.325560 4.433151 5.809994 6.643826 6.076154 26 H 5.224022 4.608094 5.571783 6.613432 6.257275 27 H 4.125960 3.337704 4.372908 5.693534 5.783518 28 H 3.252133 2.139120 1.108126 2.191833 3.475318 29 H 2.241823 2.872180 4.318801 4.993558 4.667100 30 H 1.104209 2.223551 3.136465 3.291192 3.244622 6 7 8 9 10 6 C 0.000000 7 H 2.779200 0.000000 8 H 2.176794 2.552484 0.000000 9 H 1.106139 3.838242 2.618232 0.000000 10 C 3.282076 4.266080 4.791078 3.582585 0.000000 11 C 4.621971 5.551114 5.954982 4.745286 1.471706 12 C 4.876237 6.378741 6.169948 4.643707 2.441059 13 C 4.569088 6.606817 6.186357 4.112075 2.830840 14 C 3.171831 5.493947 4.963258 2.666529 2.504737 15 C 2.711255 4.514708 4.693696 2.770888 1.537874 16 H 5.125527 5.602758 6.119018 5.350753 2.146301 17 H 4.683731 6.150215 5.631854 4.394666 2.798149 18 H 5.192076 7.409865 6.658158 4.539669 3.859591 19 H 2.760293 5.168379 4.201962 2.069130 2.839005 20 H 1.106345 2.824056 2.384892 1.764309 4.191196 21 H 2.174851 3.084035 1.771082 2.382427 3.543383 22 H 3.515002 1.770632 2.448784 4.329761 4.582831 23 H 3.863521 3.059256 3.947300 4.531822 2.932671 24 H 3.534881 6.082289 5.421356 2.867117 3.472670 25 H 5.204435 7.162554 7.007941 4.831919 3.196717 26 H 5.980900 7.407099 7.228261 5.721780 3.394643 27 H 5.368789 6.233929 6.877544 5.522075 2.127970 28 H 3.927347 2.377059 4.328050 4.867912 3.232546 29 H 3.505715 5.155627 5.598068 3.599085 2.235733 30 H 2.173200 3.064835 4.027578 2.934994 2.851860 11 12 13 14 15 11 C 0.000000 12 C 1.546743 0.000000 13 C 2.571218 1.540141 0.000000 14 C 3.061335 2.565899 1.542064 0.000000 15 C 2.640170 2.981222 2.495770 1.524116 0.000000 16 H 1.106436 2.192319 3.518917 4.007342 3.562310 17 H 2.174614 1.107155 2.173304 2.836641 3.404388 18 H 3.518181 2.173556 1.105639 2.176460 3.458016 19 H 3.448391 2.836346 2.182268 1.107649 2.173860 20 H 5.595821 5.907500 5.472896 3.995517 3.458950 21 H 4.459309 4.561677 4.812798 3.871393 3.762925 22 H 5.568036 6.254847 6.780870 5.884642 5.184613 23 H 3.513362 4.441309 5.328687 4.893230 4.117150 24 H 4.072913 3.519167 2.186673 1.103829 2.177661 25 H 2.849248 2.175257 1.106837 2.176359 2.757805 26 H 2.180497 1.104806 2.176823 3.514676 3.980234 27 H 1.109396 2.191323 2.936503 3.594483 3.042102 28 H 4.151684 5.378881 6.016212 5.379453 4.182303 29 H 3.124514 3.567164 2.896608 2.177064 1.101767 30 H 4.292499 5.039383 4.720012 3.517385 2.231950 16 17 18 19 20 16 H 0.000000 17 H 2.443593 0.000000 18 H 4.342974 2.490556 0.000000 19 H 4.187478 2.657786 2.509131 0.000000 20 H 6.125391 5.770739 6.081135 3.682367 0.000000 21 H 4.558087 3.927918 5.282382 3.048071 3.056472 22 H 5.343551 5.766321 7.467804 5.326538 3.917262 23 H 3.066707 4.111356 6.130060 4.592207 4.679838 24 H 5.068468 3.830848 2.502634 1.770604 4.125061 25 H 3.883042 3.086043 1.769819 3.092935 6.007511 26 H 2.576166 1.771755 2.491994 3.833418 7.009202 27 H 1.773138 3.085849 3.908824 4.226655 6.250234 28 H 3.935012 5.342260 6.971391 5.320704 4.426230 29 H 4.122483 4.220397 3.868884 3.078457 4.024155 30 H 4.914586 5.286181 5.631518 3.782316 2.282065 21 22 23 24 25 21 H 0.000000 22 H 2.546501 0.000000 23 H 2.860566 2.386874 0.000000 24 H 4.597668 6.647130 5.883632 0.000000 25 H 5.722861 7.515908 5.962717 2.509274 0.000000 26 H 5.575180 7.204775 5.248072 4.345176 2.495163 27 H 5.477603 6.433293 4.341619 4.451787 2.781193 28 H 3.822740 2.679967 1.770433 6.221536 6.419761 29 H 4.819403 6.043585 4.944588 2.439153 2.722955 30 H 3.905393 4.391561 4.133988 3.829607 4.924849 26 27 28 29 30 26 H 0.000000 27 H 2.455047 0.000000 28 H 6.224813 4.664537 0.000000 29 H 4.407597 3.138651 4.717898 0.000000 30 H 6.059910 4.634140 3.403476 2.397237 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 0.802062 -0.724621 -0.972894 2 6 0 0.704272 0.754427 -0.561766 3 6 0 1.859019 1.555876 -0.123766 4 6 0 2.964565 0.591826 0.364845 5 6 0 2.373474 -0.667634 1.023875 6 6 0 1.593716 -1.556151 0.032008 7 1 0 3.599487 0.295100 -0.491165 8 1 0 3.182098 -1.258685 1.490429 9 1 0 0.924003 -2.234210 0.593491 10 6 0 -0.638941 0.774566 -0.563830 11 6 0 -1.786544 1.591491 -0.137732 12 6 0 -2.615247 0.759428 0.868914 13 6 0 -2.876535 -0.678379 0.382627 14 6 0 -1.575911 -1.453978 0.091448 15 6 0 -0.777690 -0.702856 -0.967603 16 1 0 -1.466589 2.545172 0.323051 17 1 0 -2.077145 0.725950 1.835929 18 1 0 -3.466915 -1.221372 1.143578 19 1 0 -0.983086 -1.555220 1.021607 20 1 0 2.300601 -2.212456 -0.509819 21 1 0 1.697368 -0.361011 1.846084 22 1 0 3.626023 1.114029 1.078481 23 1 0 1.564119 2.251184 0.687843 24 1 0 -1.807157 -2.479994 -0.243596 25 1 0 -3.500261 -0.650492 -0.531308 26 1 0 -3.577115 1.266897 1.063543 27 1 0 -2.411439 1.862912 -1.013287 28 1 0 2.241021 2.191728 -0.946997 29 1 0 -1.199792 -0.869239 -1.971613 30 1 0 1.197345 -0.874253 -1.993011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7402517 0.7104161 0.6018457 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 419.8198111951 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\product irc Pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000229 -0.000107 0.000447 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.839074973334E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0002 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 -0.000000702 -0.000022584 -0.000536627 2 6 -0.000115913 0.000114525 0.000460428 3 6 0.000012710 -0.000025706 -0.000107820 4 6 -0.000000732 0.000035852 0.000071334 5 6 0.000003724 -0.000013588 -0.000071443 6 6 0.000112422 -0.000010482 -0.000018961 7 1 0.000000062 0.000000271 -0.000001129 8 1 -0.000001371 -0.000004796 -0.000033201 9 1 -0.000078924 0.000061282 0.000099258 10 6 0.000044388 -0.000016105 -0.000408733 11 6 -0.000065195 -0.000103977 0.000004429 12 6 -0.000016470 -0.000001853 -0.000073548 13 6 0.000004884 0.000055922 0.000049392 14 6 0.000000289 -0.000025325 -0.000116354 15 6 0.000066657 -0.000031801 0.000694275 16 1 0.000008125 0.000014419 0.000067108 17 1 0.000008523 0.000006713 0.000003989 18 1 0.000005218 0.000022207 -0.000020116 19 1 0.000007222 -0.000017993 -0.000013154 20 1 -0.000059478 -0.000036245 0.000036368 21 1 0.000001314 -0.000024610 0.000018522 22 1 -0.000010987 -0.000014934 -0.000020200 23 1 0.000028444 -0.000072767 -0.000002657 24 1 0.000007832 -0.000020380 0.000021905 25 1 -0.000001378 -0.000004023 0.000006643 26 1 0.000017912 -0.000007740 -0.000010447 27 1 0.000025898 0.000040246 -0.000004917 28 1 -0.000025713 0.000046631 -0.000020621 29 1 -0.000033624 0.000015283 -0.000197205 30 1 0.000054864 0.000041557 0.000123480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694275 RMS 0.000123388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175607 RMS 0.000033822 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= -1.33D-05 DEPred=-8.71D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 5.0454D-01 1.4899D-01 Trust test= 1.53D+00 RLast= 4.97D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00143 0.00495 0.00507 0.00576 0.00882 Eigenvalues --- 0.01225 0.01441 0.02128 0.02250 0.02547 Eigenvalues --- 0.02640 0.02852 0.03292 0.03834 0.04041 Eigenvalues --- 0.04188 0.04351 0.04607 0.04667 0.04773 Eigenvalues --- 0.04850 0.05041 0.05217 0.05442 0.05618 Eigenvalues --- 0.05940 0.06028 0.06635 0.07031 0.07247 Eigenvalues --- 0.07748 0.08027 0.08138 0.08238 0.08293 Eigenvalues --- 0.08320 0.08336 0.08378 0.08677 0.08891 Eigenvalues --- 0.08943 0.09151 0.11123 0.11654 0.12179 Eigenvalues --- 0.12188 0.12820 0.15640 0.17888 0.18483 Eigenvalues --- 0.20125 0.21483 0.23872 0.24803 0.26728 Eigenvalues --- 0.27069 0.27204 0.27459 0.27614 0.27924 Eigenvalues --- 0.28615 0.29350 0.29412 0.32684 0.32740 Eigenvalues --- 0.32804 0.32833 0.32857 0.32897 0.32933 Eigenvalues --- 0.32973 0.32986 0.32995 0.33049 0.33078 Eigenvalues --- 0.33135 0.33159 0.33205 0.33263 0.33327 Eigenvalues --- 0.33902 0.34576 0.35392 0.50054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.26663548D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15099 -1.08314 -0.06785 Iteration 1 RMS(Cart)= 0.01136499 RMS(Int)= 0.00006494 Iteration 2 RMS(Cart)= 0.00008810 RMS(Int)= 0.00001399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90685 0.00006 0.00021 0.00003 0.00022 2.90707 R2 2.88330 0.00003 0.00021 0.00026 0.00045 2.88375 R3 2.98560 -0.00002 -0.00024 0.00009 -0.00015 2.98545 R4 2.08665 -0.00010 0.00011 -0.00074 -0.00063 2.08602 R5 2.78220 -0.00003 0.00034 -0.00061 -0.00025 2.78195 R6 2.53859 -0.00005 -0.00020 -0.00003 -0.00023 2.53837 R7 2.92167 0.00001 0.00021 -0.00021 0.00001 2.92168 R8 2.09507 -0.00006 -0.00010 -0.00036 -0.00046 2.09461 R9 2.09406 0.00003 -0.00003 0.00023 0.00020 2.09425 R10 2.90917 -0.00002 -0.00002 -0.00003 -0.00004 2.90912 R11 2.09063 0.00000 -0.00010 0.00007 -0.00003 2.09059 R12 2.08684 -0.00003 -0.00004 -0.00016 -0.00020 2.08664 R13 2.91611 -0.00006 0.00059 -0.00040 0.00018 2.91629 R14 2.08803 -0.00002 -0.00010 -0.00003 -0.00013 2.08789 R15 2.09339 0.00000 -0.00004 0.00004 0.00000 2.09339 R16 2.09030 0.00007 -0.00013 0.00050 0.00037 2.09067 R17 2.09069 -0.00003 0.00005 -0.00030 -0.00025 2.09044 R18 2.78112 0.00000 -0.00018 0.00019 0.00000 2.78113 R19 2.90616 0.00000 -0.00045 0.00025 -0.00019 2.90597 R20 2.92292 -0.00007 0.00041 -0.00060 -0.00020 2.92272 R21 2.09086 0.00003 -0.00018 0.00031 0.00013 2.09099 R22 2.09645 -0.00001 0.00022 -0.00024 -0.00002 2.09644 R23 2.91045 -0.00005 0.00041 -0.00064 -0.00024 2.91021 R24 2.09222 0.00001 -0.00012 0.00012 0.00000 2.09222 R25 2.08778 -0.00002 0.00003 -0.00016 -0.00013 2.08765 R26 2.91408 0.00003 0.00021 -0.00005 0.00016 2.91424 R27 2.08935 -0.00003 -0.00002 -0.00018 -0.00020 2.08915 R28 2.09162 0.00000 -0.00007 0.00001 -0.00005 2.09157 R29 2.88016 -0.00007 -0.00063 -0.00029 -0.00092 2.87924 R30 2.09315 -0.00001 0.00009 -0.00015 -0.00005 2.09310 R31 2.08593 0.00002 0.00004 0.00008 0.00011 2.08605 R32 2.08204 0.00018 0.00004 0.00107 0.00111 2.08315 A1 1.96164 -0.00003 -0.00243 0.00007 -0.00240 1.95925 A2 1.49301 0.00001 -0.00025 0.00008 -0.00016 1.49286 A3 1.98228 0.00004 0.00211 -0.00010 0.00202 1.98430 A4 2.12246 -0.00008 -0.00166 -0.00082 -0.00248 2.11998 A5 1.92716 -0.00001 0.00068 -0.00012 0.00057 1.92773 A6 1.94218 0.00007 0.00148 0.00093 0.00241 1.94459 A7 2.15684 -0.00003 -0.00085 -0.00062 -0.00152 2.15531 A8 1.64844 -0.00004 0.00004 -0.00001 0.00002 1.64846 A9 2.45994 0.00008 0.00183 0.00094 0.00280 2.46274 A10 1.89171 0.00002 -0.00047 -0.00015 -0.00065 1.89105 A11 1.92897 -0.00001 0.00094 -0.00032 0.00063 1.92960 A12 1.94091 0.00000 -0.00069 0.00019 -0.00049 1.94043 A13 1.92827 -0.00003 0.00103 -0.00045 0.00060 1.92887 A14 1.92418 0.00002 -0.00075 0.00058 -0.00016 1.92402 A15 1.85009 0.00000 -0.00003 0.00014 0.00011 1.85020 A16 1.95074 -0.00002 -0.00082 0.00052 -0.00032 1.95042 A17 1.91038 0.00000 -0.00007 -0.00006 -0.00013 1.91025 A18 1.91524 0.00000 0.00059 -0.00032 0.00028 1.91553 A19 1.90939 0.00000 -0.00006 0.00017 0.00011 1.90950 A20 1.91793 0.00001 0.00048 -0.00031 0.00018 1.91812 A21 1.85781 0.00000 -0.00008 -0.00004 -0.00012 1.85769 A22 1.97134 0.00003 0.00076 0.00104 0.00174 1.97308 A23 1.91494 0.00000 0.00015 -0.00025 -0.00008 1.91486 A24 1.90247 -0.00001 -0.00038 -0.00001 -0.00037 1.90210 A25 1.91049 -0.00002 -0.00010 -0.00046 -0.00053 1.90996 A26 1.90502 -0.00001 -0.00023 -0.00037 -0.00059 1.90443 A27 1.85596 0.00001 -0.00026 -0.00003 -0.00030 1.85567 A28 1.95165 0.00000 0.00100 0.00007 0.00097 1.95262 A29 1.93291 0.00001 -0.00112 0.00003 -0.00106 1.93186 A30 1.90949 0.00000 0.00039 0.00020 0.00061 1.91010 A31 1.90988 -0.00003 -0.00123 -0.00069 -0.00188 1.90800 A32 1.91081 0.00001 0.00071 0.00015 0.00089 1.91169 A33 1.84606 0.00001 0.00023 0.00025 0.00046 1.84653 A34 2.47764 -0.00002 0.00007 -0.00021 -0.00014 2.47750 A35 1.64708 0.00005 -0.00004 0.00005 0.00001 1.64709 A36 2.13996 -0.00003 -0.00002 0.00011 0.00008 2.14004 A37 1.88347 0.00002 0.00058 0.00027 0.00084 1.88431 A38 1.95361 0.00001 -0.00078 0.00014 -0.00064 1.95297 A39 1.92467 -0.00001 0.00037 0.00002 0.00040 1.92507 A40 1.92578 -0.00004 -0.00071 -0.00064 -0.00135 1.92443 A41 1.92140 0.00002 0.00055 0.00020 0.00075 1.92214 A42 1.85530 0.00001 -0.00001 0.00001 -0.00001 1.85529 A43 1.96883 0.00001 0.00049 0.00040 0.00089 1.96972 A44 1.90108 -0.00001 -0.00033 -0.00003 -0.00036 1.90071 A45 1.91135 -0.00001 0.00002 -0.00022 -0.00020 1.91116 A46 1.90710 0.00000 -0.00039 0.00007 -0.00033 1.90678 A47 1.91424 0.00000 0.00047 -0.00040 0.00008 1.91431 A48 1.85789 0.00000 -0.00031 0.00017 -0.00014 1.85774 A49 1.96717 0.00002 -0.00059 0.00050 -0.00009 1.96707 A50 1.90897 -0.00001 0.00050 -0.00052 -0.00001 1.90895 A51 1.91006 -0.00001 -0.00005 0.00004 -0.00002 1.91005 A52 1.91061 0.00000 0.00040 -0.00007 0.00034 1.91095 A53 1.90927 -0.00001 -0.00004 0.00002 -0.00002 1.90925 A54 1.85435 0.00000 -0.00020 0.00000 -0.00021 1.85414 A55 1.90187 -0.00003 -0.00129 0.00020 -0.00109 1.90078 A56 1.91646 0.00002 0.00123 -0.00038 0.00085 1.91731 A57 1.92637 0.00001 -0.00004 0.00023 0.00019 1.92656 A58 1.92651 -0.00001 0.00037 -0.00024 0.00013 1.92664 A59 1.93573 0.00003 -0.00016 0.00047 0.00030 1.93604 A60 1.85673 -0.00002 -0.00003 -0.00030 -0.00034 1.85640 A61 1.49462 -0.00002 0.00027 -0.00012 0.00013 1.49476 A62 2.11673 0.00007 0.00301 0.00021 0.00321 2.11994 A63 1.95837 -0.00007 -0.00219 -0.00026 -0.00245 1.95592 A64 1.91587 0.00005 0.00293 0.00009 0.00301 1.91888 A65 2.00303 -0.00006 -0.00260 -0.00062 -0.00321 1.99982 A66 1.93707 0.00001 -0.00114 0.00046 -0.00067 1.93640 D1 0.83516 0.00005 0.00783 0.00264 0.01044 0.84560 D2 -2.14208 -0.00001 0.00300 0.00110 0.00409 -2.13798 D3 2.97219 -0.00004 0.00549 0.00179 0.00725 2.97944 D4 -0.00505 -0.00009 0.00066 0.00025 0.00091 -0.00414 D5 -1.36856 0.00005 0.00718 0.00283 0.01000 -1.35856 D6 1.93739 -0.00001 0.00235 0.00130 0.00365 1.94104 D7 -0.23416 -0.00005 -0.01280 -0.00800 -0.02079 -0.25496 D8 1.90093 -0.00008 -0.01448 -0.00881 -0.02329 1.87764 D9 -2.35407 -0.00006 -0.01462 -0.00837 -0.02297 -2.37704 D10 -1.96047 -0.00001 -0.00995 -0.00773 -0.01769 -1.97816 D11 0.17463 -0.00003 -0.01163 -0.00854 -0.02018 0.15444 D12 2.20281 -0.00002 -0.01177 -0.00810 -0.01986 2.18294 D13 1.99900 -0.00002 -0.01133 -0.00818 -0.01953 1.97947 D14 -2.14909 -0.00005 -0.01301 -0.00899 -0.02202 -2.17111 D15 -0.12090 -0.00004 -0.01315 -0.00855 -0.02170 -0.14261 D16 0.00441 0.00008 -0.00057 -0.00022 -0.00079 0.00362 D17 -1.92458 0.00002 -0.00463 -0.00029 -0.00491 -1.92949 D18 2.01154 0.00000 -0.00352 -0.00098 -0.00448 2.00706 D19 1.98751 0.00004 -0.00393 -0.00023 -0.00419 1.98332 D20 0.05852 -0.00002 -0.00798 -0.00030 -0.00831 0.05022 D21 -2.28854 -0.00004 -0.00687 -0.00099 -0.00788 -2.29642 D22 -1.97810 0.00003 -0.00288 -0.00022 -0.00311 -1.98121 D23 2.37609 -0.00003 -0.00693 -0.00029 -0.00723 2.36887 D24 0.02903 -0.00005 -0.00582 -0.00098 -0.00680 0.02223 D25 -0.37730 -0.00003 0.00149 0.00345 0.00495 -0.37235 D26 -2.49277 0.00000 -0.00005 0.00429 0.00425 -2.48853 D27 1.74052 0.00001 -0.00018 0.00420 0.00402 1.74454 D28 2.50241 0.00003 0.00869 0.00562 0.01431 2.51673 D29 0.38694 0.00006 0.00714 0.00646 0.01361 0.40055 D30 -1.66295 0.00007 0.00701 0.00637 0.01338 -1.64957 D31 2.92179 0.00004 -0.00069 -0.00055 -0.00124 2.92055 D32 0.00519 0.00009 -0.00068 -0.00026 -0.00093 0.00425 D33 -0.00173 -0.00001 -0.00651 -0.00225 -0.00877 -0.01050 D34 -2.91834 0.00005 -0.00649 -0.00196 -0.00846 -2.92679 D35 -0.58213 0.00002 -0.00490 -0.00349 -0.00839 -0.59051 D36 1.53600 0.00001 -0.00557 -0.00297 -0.00855 1.52745 D37 -2.71443 0.00001 -0.00537 -0.00323 -0.00860 -2.72303 D38 1.53377 0.00000 -0.00341 -0.00425 -0.00766 1.52612 D39 -2.63128 -0.00001 -0.00408 -0.00373 -0.00782 -2.63910 D40 -0.59852 -0.00001 -0.00388 -0.00399 -0.00787 -0.60640 D41 -2.71023 0.00000 -0.00328 -0.00400 -0.00727 -2.71750 D42 -0.59210 -0.00001 -0.00395 -0.00348 -0.00743 -0.59953 D43 1.44066 -0.00001 -0.00375 -0.00373 -0.00748 1.43317 D44 1.14909 0.00000 -0.00093 -0.00181 -0.00276 1.14634 D45 -2.99744 -0.00001 -0.00042 -0.00186 -0.00229 -2.99973 D46 -0.97160 0.00000 -0.00086 -0.00203 -0.00290 -0.97449 D47 -0.96960 0.00000 -0.00026 -0.00219 -0.00246 -0.97206 D48 1.16705 0.00000 0.00025 -0.00224 -0.00199 1.16506 D49 -3.09029 0.00001 -0.00019 -0.00242 -0.00260 -3.09289 D50 -3.00334 0.00000 -0.00040 -0.00207 -0.00248 -3.00582 D51 -0.86668 0.00000 0.00011 -0.00212 -0.00202 -0.86870 D52 1.15916 0.00000 -0.00034 -0.00230 -0.00263 1.15653 D53 -0.66344 0.00002 0.01019 0.00803 0.01823 -0.64521 D54 -2.81166 0.00003 0.01181 0.00843 0.02025 -2.79141 D55 1.45571 0.00002 0.01182 0.00843 0.02025 1.47595 D56 -2.80258 0.00001 0.00955 0.00796 0.01751 -2.78507 D57 1.33239 0.00002 0.01116 0.00836 0.01953 1.35192 D58 -0.68343 0.00001 0.01118 0.00836 0.01953 -0.66390 D59 1.45581 0.00002 0.01004 0.00846 0.01850 1.47430 D60 -0.69241 0.00003 0.01166 0.00886 0.02051 -0.67189 D61 -2.70823 0.00002 0.01167 0.00886 0.02052 -2.68771 D62 -2.07717 0.00002 -0.00514 -0.00052 -0.00566 -2.08284 D63 0.04512 -0.00001 -0.00612 -0.00105 -0.00718 0.03795 D64 2.10672 -0.00001 -0.00639 -0.00094 -0.00733 2.09939 D65 0.79717 -0.00003 -0.00516 -0.00089 -0.00605 0.79112 D66 2.91947 -0.00007 -0.00614 -0.00142 -0.00756 2.91191 D67 -1.30212 -0.00006 -0.00641 -0.00131 -0.00771 -1.30984 D68 -0.00505 -0.00009 0.00066 0.00025 0.00091 -0.00414 D69 2.11953 -0.00002 0.00436 0.00044 0.00480 2.12434 D70 -1.96805 0.00000 0.00324 0.00066 0.00390 -1.96415 D71 -2.98270 -0.00005 0.00065 0.00052 0.00117 -2.98153 D72 -0.85812 0.00002 0.00435 0.00071 0.00507 -0.85305 D73 1.33749 0.00004 0.00324 0.00092 0.00416 1.34165 D74 -0.82286 0.00000 0.00102 0.00095 0.00197 -0.82089 D75 1.29783 0.00000 0.00061 0.00128 0.00189 1.29972 D76 -2.95999 0.00000 0.00006 0.00134 0.00140 -2.95859 D77 -2.96232 0.00001 0.00204 0.00100 0.00305 -2.95927 D78 -0.84163 0.00001 0.00163 0.00133 0.00297 -0.83866 D79 1.18373 0.00000 0.00109 0.00140 0.00248 1.18621 D80 1.27849 0.00001 0.00215 0.00126 0.00341 1.28190 D81 -2.88401 0.00001 0.00174 0.00159 0.00333 -2.88068 D82 -0.85865 0.00001 0.00119 0.00165 0.00285 -0.85580 D83 1.00780 0.00000 0.00171 -0.00093 0.00078 1.00857 D84 3.13744 0.00001 0.00218 -0.00105 0.00113 3.13857 D85 -1.12091 0.00000 0.00219 -0.00132 0.00087 -1.12004 D86 -1.10948 0.00000 0.00208 -0.00121 0.00088 -1.10860 D87 1.02016 0.00001 0.00255 -0.00132 0.00123 1.02140 D88 3.04500 0.00000 0.00256 -0.00159 0.00097 3.04597 D89 -3.13987 0.00000 0.00242 -0.00123 0.00119 -3.13868 D90 -1.01023 0.00001 0.00289 -0.00134 0.00155 -1.00868 D91 1.01461 0.00000 0.00290 -0.00161 0.00129 1.01589 D92 -1.02207 0.00003 -0.00057 0.00072 0.00015 -1.02191 D93 1.08996 0.00001 -0.00016 0.00032 0.00015 1.09011 D94 3.13147 0.00001 0.00051 -0.00014 0.00037 3.13184 D95 3.13240 0.00002 -0.00110 0.00109 0.00000 3.13240 D96 -1.03875 0.00000 -0.00069 0.00069 0.00000 -1.03876 D97 1.00276 0.00000 -0.00002 0.00023 0.00021 1.00296 D98 1.10708 0.00002 -0.00106 0.00112 0.00006 1.10715 D99 -3.06407 0.00000 -0.00065 0.00071 0.00006 -3.06401 D100 -1.02256 0.00000 0.00002 0.00026 0.00027 -1.02229 D101 2.57546 0.00002 0.00257 -0.00063 0.00195 2.57740 D102 0.88058 -0.00002 -0.00099 -0.00063 -0.00163 0.87896 D103 -1.35215 0.00000 0.00102 -0.00023 0.00078 -1.35137 D104 0.46959 0.00002 0.00165 -0.00014 0.00151 0.47110 D105 -1.22528 -0.00002 -0.00191 -0.00014 -0.00206 -1.22734 D106 2.82517 0.00000 0.00009 0.00025 0.00035 2.82551 D107 -1.58376 0.00002 0.00156 0.00010 0.00166 -1.58210 D108 3.00455 -0.00001 -0.00200 0.00009 -0.00191 3.00264 D109 0.77182 0.00001 0.00000 0.00049 0.00049 0.77231 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.050595 0.001800 NO RMS Displacement 0.011360 0.001200 NO Predicted change in Energy=-8.777850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851105 -0.802886 -0.837833 2 6 0 0.600775 0.707557 -0.688061 3 6 0 1.673100 1.689951 -0.459519 4 6 0 2.897144 0.947423 0.124222 5 6 0 2.475318 -0.223196 1.030641 6 6 0 1.753364 -1.351268 0.263950 7 1 0 3.524476 0.564513 -0.702652 8 1 0 3.362752 -0.636436 1.542914 9 1 0 1.170721 -1.964023 0.977415 10 6 0 -0.735778 0.586513 -0.630759 11 6 0 -1.954751 1.341923 -0.300026 12 6 0 -2.663017 0.616848 0.868185 13 6 0 -2.776619 -0.903091 0.647887 14 6 0 -1.405877 -1.578607 0.440589 15 6 0 -0.720547 -0.945408 -0.763911 16 1 0 -1.728648 2.388448 -0.020720 17 1 0 -2.101615 0.809265 1.802848 18 1 0 -3.286755 -1.362187 1.514600 19 1 0 -0.783752 -1.453550 1.348412 20 1 0 2.501647 -2.034960 -0.179159 21 1 0 1.806789 0.160059 1.826470 22 1 0 3.526628 1.654735 0.692311 23 1 0 1.332393 2.483451 0.235367 24 1 0 -1.530914 -2.665899 0.296606 25 1 0 -3.420367 -1.100860 -0.230464 26 1 0 -3.669689 1.047986 1.013709 27 1 0 -2.626786 1.393073 -1.181216 28 1 0 1.950518 2.205953 -1.400240 29 1 0 -1.146431 -1.328075 -1.705917 30 1 0 1.235813 -1.092386 -1.831176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538355 0.000000 3 C 2.651986 1.472144 0.000000 4 C 2.859267 2.447580 1.546087 0.000000 5 C 2.542696 2.708164 2.554263 1.539442 0.000000 6 C 1.526015 2.544317 3.127117 2.571329 1.543236 7 H 3.005822 2.927234 2.180210 1.106294 2.173827 8 H 3.464684 3.796325 3.503817 2.176715 1.104866 9 H 2.178421 3.199373 3.958369 3.490700 2.176071 10 C 2.119317 1.343245 2.655106 3.728052 3.704999 11 C 3.572432 2.661523 3.647994 4.886359 4.883214 12 C 4.156345 3.616970 4.660071 5.619444 5.209084 13 C 3.921452 3.973126 5.267846 5.990844 5.309576 14 C 2.707411 3.244542 4.579712 4.999691 4.153189 15 C 1.579832 2.117531 3.573138 4.178430 3.735715 16 H 4.184186 2.949059 3.500333 4.847217 5.059582 17 H 4.276773 3.676668 4.488027 5.274890 4.755060 18 H 4.792561 4.924271 6.149215 6.745966 5.893471 19 H 2.806384 3.276359 4.380221 4.562051 3.498040 20 H 2.162440 3.375455 3.826232 3.023751 2.178715 21 H 2.989834 2.842023 2.753940 2.169439 1.107772 22 H 3.942038 3.370933 2.182549 1.104203 2.178610 23 H 3.490474 2.131146 1.108418 2.195491 3.043793 24 H 3.229828 4.110216 5.459932 5.717824 4.749264 25 H 4.324715 4.432759 5.812443 6.650730 6.092600 26 H 5.224128 4.609640 5.579240 6.627563 6.275134 27 H 4.127453 3.336208 4.370125 5.693555 5.791036 28 H 3.252403 2.138737 1.108231 2.191799 3.476401 29 H 2.240433 2.869243 4.314132 4.987765 4.671892 30 H 1.103875 2.224810 3.132740 3.277869 3.237570 6 7 8 9 10 6 C 0.000000 7 H 2.782332 0.000000 8 H 2.176433 2.551666 0.000000 9 H 1.106333 3.841390 2.624362 0.000000 10 C 3.278922 4.260917 4.797750 3.567379 0.000000 11 C 4.617517 5.548729 5.965414 4.725432 1.471708 12 C 4.872680 6.383991 6.191597 4.622811 2.441722 13 C 4.568262 6.609206 6.209995 4.100690 2.831764 14 C 3.172332 5.496212 4.984238 2.659998 2.506904 15 C 2.709513 4.505978 4.700025 2.765265 1.537772 16 H 5.117707 5.602417 6.125130 5.324154 2.145905 17 H 4.679421 6.163630 5.658350 4.368140 2.799567 18 H 5.192980 7.417630 6.689054 4.529886 3.861021 19 H 2.761065 5.180759 4.230721 2.053822 2.842759 20 H 1.106213 2.842092 2.379687 1.764669 4.190105 21 H 2.174495 3.083908 1.770826 2.374279 3.561529 22 H 3.516249 1.770454 2.449458 4.327469 4.589086 23 H 3.857863 3.060626 3.945343 4.511851 2.936985 24 H 3.537769 6.082027 5.442423 2.873146 3.474253 25 H 5.203330 7.157322 7.026468 4.825154 3.196010 26 H 5.977296 7.411859 7.250694 5.701148 3.394859 27 H 5.367087 6.225235 6.885807 5.509159 2.128251 28 H 3.932203 2.378717 4.328479 4.863129 3.229686 29 H 3.505671 5.138657 5.600535 3.601929 2.233886 30 H 2.173576 3.042509 4.014504 2.941457 2.854272 11 12 13 14 15 11 C 0.000000 12 C 1.546639 0.000000 13 C 2.571788 1.540016 0.000000 14 C 3.062559 2.565787 1.542150 0.000000 15 C 2.640138 2.979525 2.494473 1.523627 0.000000 16 H 1.106503 2.191293 3.518452 4.006808 3.561347 17 H 2.174253 1.107155 2.172953 2.835795 3.402129 18 H 3.518425 2.173357 1.105531 2.176703 3.456984 19 H 3.450110 2.837042 2.182947 1.107620 2.173503 20 H 5.592623 5.899387 5.461247 3.982598 3.451318 21 H 4.479729 4.594142 4.850461 3.907026 3.784120 22 H 5.579256 6.278523 6.802600 5.903175 5.188431 23 H 3.520660 4.455106 5.340676 4.903117 4.119490 24 H 4.074094 3.519203 2.186932 1.103888 2.177494 25 H 2.849571 2.175116 1.106809 2.176401 2.756403 26 H 2.180209 1.104738 2.176718 3.514584 3.978818 27 H 1.109388 2.191776 2.939462 3.598854 3.045715 28 H 4.148270 5.381052 6.017209 5.383023 4.179783 29 H 3.123908 3.564935 2.894567 2.176596 1.102355 30 H 4.295344 5.040725 4.720296 3.517933 2.233383 16 17 18 19 20 16 H 0.000000 17 H 2.440968 0.000000 18 H 4.341908 2.490551 0.000000 19 H 4.186682 2.657745 2.510177 0.000000 20 H 6.122666 5.762637 6.068528 3.669517 0.000000 21 H 4.569151 3.962026 5.325287 3.089203 3.053438 22 H 5.353940 5.798727 7.496677 5.354557 3.927327 23 H 3.073203 4.129444 6.145071 4.606183 4.685619 24 H 5.068157 3.830304 2.503228 1.770406 4.109256 25 H 3.883449 3.085780 1.769575 3.093377 5.995450 26 H 2.575757 1.771605 2.491278 3.833842 7.000920 27 H 1.773181 3.085656 3.910811 4.230728 6.249508 28 H 3.933528 5.350729 6.975453 5.331350 4.447485 29 H 4.122064 4.218061 3.867025 3.078345 4.017355 30 H 4.917518 5.287801 5.632107 3.784027 2.284719 21 22 23 24 25 21 H 0.000000 22 H 2.545234 0.000000 23 H 2.855663 2.389610 0.000000 24 H 4.633226 6.663572 5.892206 0.000000 25 H 5.757087 7.530309 5.971014 2.509418 0.000000 26 H 5.607211 7.228999 5.261863 4.345289 2.495529 27 H 5.497552 6.437629 4.344045 4.456472 2.784493 28 H 3.823349 2.677075 1.770394 6.223713 6.414810 29 H 4.838782 6.040375 4.943772 2.438791 2.720179 30 H 3.908069 4.377498 4.131167 3.828600 4.923653 26 27 28 29 30 26 H 0.000000 27 H 2.454471 0.000000 28 H 6.225333 4.654080 0.000000 29 H 4.405549 3.141880 4.708916 0.000000 30 H 6.061230 4.638925 3.402286 2.397149 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 0.801160 -0.724183 -0.967844 2 6 0 0.704961 0.754580 -0.554878 3 6 0 1.862971 1.554333 -0.122887 4 6 0 2.972539 0.587614 0.351135 5 6 0 2.386739 -0.669541 1.019178 6 6 0 1.586964 -1.556235 0.041573 7 1 0 3.594549 0.288468 -0.513446 8 1 0 3.200154 -1.263796 1.472991 9 1 0 0.909550 -2.215749 0.616139 10 6 0 -0.638104 0.776419 -0.557699 11 6 0 -1.784802 1.593871 -0.130169 12 6 0 -2.620503 0.758442 0.867706 13 6 0 -2.883431 -0.676238 0.373528 14 6 0 -1.583422 -1.454404 0.086017 15 6 0 -0.778481 -0.699838 -0.964764 16 1 0 -1.462954 2.542551 0.339692 17 1 0 -2.087043 0.718610 1.837048 18 1 0 -3.479886 -1.220677 1.128530 19 1 0 -0.995486 -1.562201 1.018504 20 1 0 2.279067 -2.230800 -0.496631 21 1 0 1.725324 -0.359949 1.852149 22 1 0 3.645469 1.108285 1.054934 23 1 0 1.575315 2.246032 0.694058 24 1 0 -1.815633 -2.478183 -0.255338 25 1 0 -3.501929 -0.642311 -0.543715 26 1 0 -3.581773 1.267587 1.060523 27 1 0 -2.404963 1.874892 -1.006050 28 1 0 2.237811 2.193645 -0.946871 29 1 0 -1.197086 -0.859993 -1.971892 30 1 0 1.199972 -0.875338 -1.986000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7455395 0.7085773 0.5999878 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 419.7180276272 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\product irc Pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000527 -0.000240 0.000646 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.838023614904E-02 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0002 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 0.000040829 -0.000030831 0.000167099 2 6 -0.000042987 0.000045348 0.000020063 3 6 0.000077554 -0.000065296 -0.000116791 4 6 -0.000051477 0.000014534 0.000067114 5 6 -0.000004767 0.000051548 -0.000095659 6 6 0.000089039 -0.000101593 -0.000098446 7 1 0.000009478 -0.000019405 -0.000013266 8 1 0.000053239 0.000003861 -0.000011386 9 1 -0.000061227 -0.000018895 0.000066954 10 6 -0.000039657 0.000000042 -0.000055595 11 6 -0.000035353 -0.000021199 -0.000008799 12 6 -0.000001148 0.000000004 -0.000021202 13 6 0.000044021 0.000015746 0.000047611 14 6 -0.000001308 0.000061492 -0.000048571 15 6 0.000008359 -0.000082512 -0.000150961 16 1 0.000013093 0.000069154 -0.000006830 17 1 0.000018436 0.000011732 0.000036913 18 1 0.000007416 -0.000011270 0.000028084 19 1 0.000007842 0.000004209 0.000030401 20 1 -0.000062713 -0.000006187 0.000020595 21 1 -0.000002252 0.000010065 0.000014058 22 1 -0.000001697 0.000014879 0.000018246 23 1 0.000012498 -0.000022403 0.000077100 24 1 -0.000001369 0.000004742 0.000015309 25 1 -0.000006122 -0.000015111 -0.000019797 26 1 -0.000032474 -0.000004496 -0.000007669 27 1 0.000032163 -0.000014080 0.000025947 28 1 -0.000029615 0.000062231 0.000010370 29 1 -0.000036009 -0.000041092 -0.000064155 30 1 -0.000003792 0.000084784 0.000073262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167099 RMS 0.000048811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089483 RMS 0.000024212 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= -1.05D-05 DEPred=-8.78D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 5.0454D-01 2.9870D-01 Trust test= 1.20D+00 RLast= 9.96D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00098 0.00492 0.00508 0.00575 0.00940 Eigenvalues --- 0.01224 0.01443 0.02143 0.02272 0.02544 Eigenvalues --- 0.02728 0.02850 0.03292 0.03823 0.04040 Eigenvalues --- 0.04192 0.04349 0.04661 0.04668 0.04780 Eigenvalues --- 0.04874 0.05053 0.05247 0.05441 0.05656 Eigenvalues --- 0.05939 0.06032 0.06647 0.07069 0.07255 Eigenvalues --- 0.07738 0.08135 0.08215 0.08252 0.08299 Eigenvalues --- 0.08337 0.08357 0.08603 0.08703 0.08900 Eigenvalues --- 0.08941 0.09144 0.11137 0.11656 0.12182 Eigenvalues --- 0.12203 0.12814 0.15657 0.18072 0.18502 Eigenvalues --- 0.20317 0.21505 0.23879 0.24829 0.26773 Eigenvalues --- 0.27086 0.27213 0.27482 0.27618 0.27936 Eigenvalues --- 0.28620 0.29344 0.29436 0.32693 0.32757 Eigenvalues --- 0.32805 0.32833 0.32872 0.32902 0.32936 Eigenvalues --- 0.32975 0.32987 0.32994 0.33075 0.33092 Eigenvalues --- 0.33146 0.33178 0.33227 0.33266 0.33366 Eigenvalues --- 0.33919 0.34574 0.35491 0.50086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.33948942D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47387 -0.76737 0.26153 0.03197 Iteration 1 RMS(Cart)= 0.00578607 RMS(Int)= 0.00001922 Iteration 2 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90707 0.00006 0.00006 0.00004 0.00010 2.90717 R2 2.88375 -0.00001 0.00016 -0.00008 0.00008 2.88383 R3 2.98545 0.00000 -0.00001 -0.00007 -0.00008 2.98537 R4 2.08602 -0.00009 -0.00033 -0.00011 -0.00044 2.08558 R5 2.78195 0.00002 -0.00021 0.00030 0.00010 2.78205 R6 2.53837 0.00001 -0.00006 0.00002 -0.00004 2.53833 R7 2.92168 -0.00003 -0.00004 -0.00001 -0.00005 2.92163 R8 2.09461 0.00003 -0.00019 0.00022 0.00003 2.09463 R9 2.09425 0.00001 0.00010 -0.00003 0.00007 2.09432 R10 2.90912 -0.00005 -0.00002 -0.00019 -0.00020 2.90892 R11 2.09059 0.00002 0.00001 0.00005 0.00006 2.09065 R12 2.08664 0.00002 -0.00008 0.00012 0.00003 2.08668 R13 2.91629 0.00003 -0.00007 0.00053 0.00045 2.91674 R14 2.08789 0.00004 -0.00004 0.00014 0.00011 2.08800 R15 2.09339 0.00001 0.00001 0.00004 0.00005 2.09343 R16 2.09067 0.00009 0.00021 0.00017 0.00038 2.09104 R17 2.09044 -0.00005 -0.00013 -0.00010 -0.00023 2.09021 R18 2.78113 0.00002 0.00004 -0.00007 -0.00002 2.78110 R19 2.90597 0.00002 0.00001 0.00005 0.00007 2.90604 R20 2.92272 0.00002 -0.00020 0.00035 0.00015 2.92287 R21 2.09099 0.00007 0.00011 0.00014 0.00025 2.09124 R22 2.09644 -0.00004 -0.00006 -0.00006 -0.00012 2.09632 R23 2.91021 0.00001 -0.00021 0.00037 0.00016 2.91037 R24 2.09222 0.00004 0.00003 0.00011 0.00015 2.09237 R25 2.08765 0.00003 -0.00007 0.00017 0.00010 2.08775 R26 2.91424 -0.00002 0.00003 -0.00003 0.00000 2.91424 R27 2.08915 0.00002 -0.00009 0.00015 0.00006 2.08921 R28 2.09157 0.00002 -0.00001 0.00008 0.00007 2.09163 R29 2.87924 -0.00001 -0.00028 -0.00007 -0.00035 2.87889 R30 2.09310 0.00003 -0.00005 0.00019 0.00014 2.09324 R31 2.08605 -0.00001 0.00004 -0.00005 0.00000 2.08604 R32 2.08315 0.00008 0.00052 0.00000 0.00051 2.08366 A1 1.95925 0.00004 -0.00049 0.00024 -0.00026 1.95899 A2 1.49286 -0.00002 -0.00002 0.00006 0.00005 1.49290 A3 1.98430 -0.00001 0.00041 -0.00035 0.00006 1.98437 A4 2.11998 0.00003 -0.00078 0.00012 -0.00066 2.11932 A5 1.92773 -0.00003 0.00009 -0.00010 -0.00001 1.92772 A6 1.94459 0.00000 0.00078 0.00004 0.00082 1.94540 A7 2.15531 -0.00002 -0.00048 -0.00026 -0.00074 2.15457 A8 1.64846 0.00001 0.00000 -0.00007 -0.00006 1.64840 A9 2.46274 0.00001 0.00084 0.00038 0.00123 2.46397 A10 1.89105 0.00001 -0.00017 0.00010 -0.00008 1.89097 A11 1.92960 -0.00001 0.00005 0.00008 0.00013 1.92973 A12 1.94043 0.00001 -0.00005 0.00013 0.00008 1.94050 A13 1.92887 -0.00004 0.00002 -0.00024 -0.00022 1.92865 A14 1.92402 0.00002 0.00011 0.00000 0.00011 1.92413 A15 1.85020 0.00000 0.00005 -0.00007 -0.00002 1.85018 A16 1.95042 0.00001 0.00008 -0.00002 0.00005 1.95047 A17 1.91025 0.00000 -0.00005 0.00007 0.00002 1.91027 A18 1.91553 0.00000 -0.00002 0.00003 0.00002 1.91554 A19 1.90950 -0.00001 0.00006 -0.00008 -0.00002 1.90949 A20 1.91812 -0.00001 -0.00004 -0.00010 -0.00013 1.91798 A21 1.85769 0.00001 -0.00004 0.00010 0.00006 1.85776 A22 1.97308 0.00006 0.00064 0.00067 0.00129 1.97436 A23 1.91486 -0.00003 -0.00008 -0.00039 -0.00047 1.91439 A24 1.90210 -0.00002 -0.00007 -0.00041 -0.00048 1.90163 A25 1.90996 0.00000 -0.00023 0.00011 -0.00011 1.90985 A26 1.90443 -0.00001 -0.00022 0.00001 -0.00021 1.90422 A27 1.85567 0.00002 -0.00008 -0.00003 -0.00011 1.85556 A28 1.95262 -0.00005 0.00021 0.00010 0.00028 1.95290 A29 1.93186 0.00002 -0.00023 -0.00026 -0.00048 1.93137 A30 1.91010 0.00000 0.00020 -0.00012 0.00009 1.91019 A31 1.90800 0.00002 -0.00060 -0.00004 -0.00063 1.90737 A32 1.91169 0.00003 0.00026 0.00038 0.00065 1.91234 A33 1.84653 -0.00001 0.00016 -0.00005 0.00010 1.84663 A34 2.47750 -0.00002 -0.00009 -0.00011 -0.00021 2.47729 A35 1.64709 -0.00001 0.00001 0.00003 0.00005 1.64714 A36 2.14004 0.00003 0.00003 0.00008 0.00012 2.14016 A37 1.88431 -0.00003 0.00024 0.00005 0.00029 1.88460 A38 1.95297 0.00002 -0.00011 -0.00014 -0.00025 1.95272 A39 1.92507 -0.00001 0.00010 -0.00021 -0.00011 1.92495 A40 1.92443 0.00000 -0.00047 0.00028 -0.00020 1.92424 A41 1.92214 0.00003 0.00024 0.00009 0.00033 1.92247 A42 1.85529 -0.00001 0.00000 -0.00006 -0.00005 1.85524 A43 1.96972 0.00001 0.00032 0.00008 0.00040 1.97012 A44 1.90071 -0.00001 -0.00010 -0.00003 -0.00013 1.90058 A45 1.91116 0.00001 -0.00010 0.00007 -0.00003 1.91113 A46 1.90678 0.00000 -0.00006 -0.00002 -0.00008 1.90670 A47 1.91431 -0.00001 -0.00008 -0.00005 -0.00014 1.91417 A48 1.85774 0.00000 0.00001 -0.00005 -0.00005 1.85770 A49 1.96707 0.00001 0.00013 0.00017 0.00030 1.96738 A50 1.90895 0.00000 -0.00014 0.00017 0.00003 1.90898 A51 1.91005 0.00001 0.00000 0.00004 0.00004 1.91008 A52 1.91095 0.00000 0.00005 -0.00016 -0.00010 1.91085 A53 1.90925 -0.00002 -0.00001 -0.00024 -0.00025 1.90900 A54 1.85414 0.00001 -0.00005 0.00001 -0.00004 1.85410 A55 1.90078 0.00002 -0.00019 0.00036 0.00018 1.90096 A56 1.91731 -0.00002 0.00009 -0.00002 0.00008 1.91738 A57 1.92656 -0.00001 0.00010 -0.00017 -0.00008 1.92648 A58 1.92664 0.00000 -0.00004 -0.00001 -0.00004 1.92660 A59 1.93604 0.00000 0.00019 -0.00008 0.00011 1.93615 A60 1.85640 0.00000 -0.00015 -0.00011 -0.00026 1.85614 A61 1.49476 0.00003 0.00000 -0.00003 -0.00003 1.49473 A62 2.11994 -0.00006 0.00075 -0.00049 0.00026 2.12020 A63 1.95592 0.00002 -0.00060 0.00024 -0.00036 1.95555 A64 1.91888 -0.00004 0.00064 -0.00016 0.00048 1.91937 A65 1.99982 0.00000 -0.00085 0.00021 -0.00064 1.99918 A66 1.93640 0.00004 -0.00001 0.00019 0.00018 1.93658 D1 0.84560 -0.00002 0.00278 0.00034 0.00312 0.84872 D2 -2.13798 -0.00001 0.00097 0.00001 0.00097 -2.13701 D3 2.97944 0.00001 0.00185 0.00053 0.00238 2.98182 D4 -0.00414 0.00002 0.00003 0.00020 0.00023 -0.00391 D5 -1.35856 0.00000 0.00273 0.00057 0.00330 -1.35526 D6 1.94104 0.00001 0.00091 0.00024 0.00115 1.94219 D7 -0.25496 -0.00001 -0.00638 -0.00487 -0.01125 -0.26621 D8 1.87764 -0.00001 -0.00716 -0.00504 -0.01221 1.86544 D9 -2.37704 -0.00001 -0.00698 -0.00533 -0.01231 -2.38935 D10 -1.97816 -0.00003 -0.00563 -0.00517 -0.01080 -1.98895 D11 0.15444 -0.00003 -0.00641 -0.00534 -0.01175 0.14269 D12 2.18294 -0.00003 -0.00623 -0.00563 -0.01186 2.17109 D13 1.97947 -0.00002 -0.00614 -0.00524 -0.01137 1.96810 D14 -2.17111 -0.00002 -0.00692 -0.00541 -0.01233 -2.18344 D15 -0.14261 -0.00002 -0.00674 -0.00570 -0.01243 -0.15504 D16 0.00362 -0.00002 -0.00003 -0.00018 -0.00020 0.00342 D17 -1.92949 0.00002 -0.00090 0.00010 -0.00080 -1.93028 D18 2.00706 0.00000 -0.00101 0.00007 -0.00094 2.00612 D19 1.98332 0.00002 -0.00075 0.00016 -0.00060 1.98272 D20 0.05022 0.00006 -0.00162 0.00044 -0.00119 0.04902 D21 -2.29642 0.00003 -0.00174 0.00041 -0.00134 -2.29776 D22 -1.98121 0.00000 -0.00053 0.00017 -0.00036 -1.98157 D23 2.36887 0.00004 -0.00140 0.00045 -0.00096 2.36791 D24 0.02223 0.00002 -0.00152 0.00042 -0.00110 0.02113 D25 -0.37235 0.00002 0.00195 0.00383 0.00579 -0.36656 D26 -2.48853 0.00007 0.00201 0.00401 0.00603 -2.48250 D27 1.74454 0.00006 0.00195 0.00398 0.00592 1.75047 D28 2.51673 -0.00001 0.00462 0.00425 0.00887 2.52560 D29 0.40055 0.00004 0.00468 0.00443 0.00911 0.40966 D30 -1.64957 0.00003 0.00462 0.00439 0.00901 -1.64056 D31 2.92055 -0.00002 -0.00030 -0.00018 -0.00048 2.92007 D32 0.00425 -0.00002 -0.00003 -0.00021 -0.00024 0.00402 D33 -0.01050 0.00001 -0.00244 -0.00049 -0.00293 -0.01343 D34 -2.92679 0.00000 -0.00218 -0.00052 -0.00269 -2.92948 D35 -0.59051 0.00002 -0.00262 -0.00332 -0.00594 -0.59645 D36 1.52745 0.00002 -0.00252 -0.00339 -0.00591 1.52154 D37 -2.72303 0.00002 -0.00261 -0.00321 -0.00582 -2.72884 D38 1.52612 -0.00001 -0.00265 -0.00331 -0.00596 1.52015 D39 -2.63910 -0.00001 -0.00256 -0.00337 -0.00594 -2.64504 D40 -0.60640 0.00000 -0.00265 -0.00319 -0.00584 -0.61224 D41 -2.71750 -0.00001 -0.00251 -0.00354 -0.00605 -2.72355 D42 -0.59953 -0.00002 -0.00242 -0.00361 -0.00602 -0.60556 D43 1.43317 -0.00001 -0.00250 -0.00343 -0.00593 1.42724 D44 1.14634 -0.00001 -0.00111 -0.00088 -0.00200 1.14434 D45 -2.99973 0.00000 -0.00103 -0.00055 -0.00159 -3.00132 D46 -0.97449 -0.00001 -0.00120 -0.00104 -0.00225 -0.97674 D47 -0.97206 -0.00001 -0.00114 -0.00090 -0.00205 -0.97411 D48 1.16506 0.00000 -0.00106 -0.00058 -0.00164 1.16342 D49 -3.09289 -0.00001 -0.00123 -0.00106 -0.00229 -3.09519 D50 -3.00582 -0.00001 -0.00111 -0.00092 -0.00203 -3.00786 D51 -0.86870 0.00000 -0.00102 -0.00060 -0.00162 -0.87032 D52 1.15653 -0.00001 -0.00120 -0.00108 -0.00228 1.15425 D53 -0.64521 0.00001 0.00590 0.00505 0.01095 -0.63426 D54 -2.79141 0.00001 0.00648 0.00535 0.01183 -2.77958 D55 1.47595 0.00000 0.00647 0.00522 0.01169 1.48765 D56 -2.78507 0.00002 0.00574 0.00501 0.01075 -2.77432 D57 1.35192 0.00002 0.00631 0.00531 0.01162 1.36354 D58 -0.66390 0.00001 0.00630 0.00519 0.01149 -0.65241 D59 1.47430 0.00001 0.00608 0.00498 0.01105 1.48536 D60 -0.67189 0.00001 0.00665 0.00528 0.01193 -0.65997 D61 -2.68771 0.00000 0.00665 0.00515 0.01179 -2.67592 D62 -2.08284 0.00003 -0.00113 0.00026 -0.00088 -2.08371 D63 0.03795 0.00003 -0.00163 0.00054 -0.00109 0.03686 D64 2.09939 0.00002 -0.00163 0.00024 -0.00139 2.09800 D65 0.79112 0.00003 -0.00146 0.00027 -0.00118 0.78994 D66 2.91191 0.00003 -0.00195 0.00056 -0.00139 2.91051 D67 -1.30984 0.00002 -0.00196 0.00026 -0.00169 -1.31153 D68 -0.00414 0.00002 0.00003 0.00020 0.00023 -0.00391 D69 2.12434 -0.00004 0.00092 -0.00036 0.00056 2.12490 D70 -1.96415 -0.00001 0.00078 -0.00007 0.00071 -1.96344 D71 -2.98153 0.00003 0.00025 0.00021 0.00046 -2.98107 D72 -0.85305 -0.00003 0.00114 -0.00034 0.00079 -0.85226 D73 1.34165 -0.00001 0.00100 -0.00006 0.00094 1.34259 D74 -0.82089 0.00002 0.00072 0.00042 0.00114 -0.81975 D75 1.29972 0.00001 0.00078 0.00043 0.00121 1.30093 D76 -2.95859 0.00001 0.00068 0.00039 0.00107 -2.95752 D77 -2.95927 0.00001 0.00099 0.00040 0.00139 -2.95788 D78 -0.83866 0.00000 0.00105 0.00041 0.00146 -0.83720 D79 1.18621 0.00001 0.00095 0.00036 0.00131 1.18753 D80 1.28190 0.00000 0.00113 0.00024 0.00137 1.28327 D81 -2.88068 -0.00001 0.00119 0.00025 0.00144 -2.87923 D82 -0.85580 0.00000 0.00109 0.00021 0.00130 -0.85450 D83 1.00857 -0.00002 -0.00017 -0.00093 -0.00110 1.00747 D84 3.13857 -0.00002 -0.00011 -0.00089 -0.00100 3.13757 D85 -1.12004 -0.00001 -0.00025 -0.00077 -0.00102 -1.12105 D86 -1.10860 -0.00001 -0.00021 -0.00093 -0.00114 -1.10974 D87 1.02140 -0.00001 -0.00015 -0.00089 -0.00105 1.02035 D88 3.04597 0.00000 -0.00029 -0.00077 -0.00106 3.04491 D89 -3.13868 -0.00001 -0.00014 -0.00083 -0.00097 -3.13965 D90 -1.00868 -0.00001 -0.00008 -0.00079 -0.00087 -1.00955 D91 1.01589 0.00000 -0.00022 -0.00066 -0.00088 1.01501 D92 -1.02191 0.00001 0.00025 0.00059 0.00084 -1.02108 D93 1.09011 0.00001 0.00015 0.00080 0.00094 1.09106 D94 3.13184 -0.00001 0.00008 0.00055 0.00063 3.13247 D95 3.13240 0.00000 0.00030 0.00036 0.00067 3.13307 D96 -1.03876 0.00000 0.00020 0.00057 0.00077 -1.03799 D97 1.00296 -0.00001 0.00013 0.00033 0.00046 1.00342 D98 1.10715 0.00001 0.00034 0.00058 0.00091 1.10806 D99 -3.06401 0.00001 0.00023 0.00079 0.00102 -3.06299 D100 -1.02229 -0.00001 0.00016 0.00055 0.00071 -1.02158 D101 2.57740 -0.00002 0.00031 -0.00042 -0.00011 2.57729 D102 0.87896 0.00000 -0.00045 -0.00007 -0.00052 0.87844 D103 -1.35137 -0.00001 0.00018 -0.00037 -0.00019 -1.35156 D104 0.47110 -0.00001 0.00034 -0.00063 -0.00029 0.47081 D105 -1.22734 0.00001 -0.00042 -0.00028 -0.00070 -1.22804 D106 2.82551 0.00000 0.00021 -0.00058 -0.00037 2.82515 D107 -1.58210 -0.00001 0.00043 -0.00045 -0.00002 -1.58212 D108 3.00264 0.00001 -0.00033 -0.00010 -0.00042 3.00221 D109 0.77231 0.00000 0.00030 -0.00040 -0.00009 0.77222 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.030712 0.001800 NO RMS Displacement 0.005786 0.001200 NO Predicted change in Energy=-2.014850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851512 -0.801633 -0.834203 2 6 0 0.600323 0.708716 -0.684363 3 6 0 1.672943 1.691009 -0.456443 4 6 0 2.900075 0.946881 0.118636 5 6 0 2.483226 -0.222643 1.028584 6 6 0 1.751203 -1.349894 0.269795 7 1 0 3.520798 0.562669 -0.712651 8 1 0 3.374355 -0.637704 1.533029 9 1 0 1.164221 -1.952795 0.988388 10 6 0 -0.736241 0.587027 -0.629213 11 6 0 -1.955883 1.341868 -0.299701 12 6 0 -2.666710 0.615277 0.866116 13 6 0 -2.778915 -0.904703 0.644798 14 6 0 -1.407601 -1.579551 0.439104 15 6 0 -0.720166 -0.944852 -0.763170 16 1 0 -1.730063 2.388003 -0.018197 17 1 0 -2.107804 0.807489 1.802408 18 1 0 -3.290107 -1.364672 1.510467 19 1 0 -0.787083 -1.455600 1.348270 20 1 0 2.492821 -2.042908 -0.169723 21 1 0 1.823041 0.162827 1.830322 22 1 0 3.534734 1.653447 0.681909 23 1 0 1.334950 2.481224 0.243518 24 1 0 -1.532122 -2.666716 0.293728 25 1 0 -3.421167 -1.102486 -0.234690 26 1 0 -3.674090 1.045654 1.009391 27 1 0 -2.625864 1.394676 -1.182276 28 1 0 1.945719 2.211382 -1.396159 29 1 0 -1.144018 -1.326588 -1.706787 30 1 0 1.238911 -1.090540 -1.826414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538409 0.000000 3 C 2.651549 1.472196 0.000000 4 C 2.856888 2.447527 1.546058 0.000000 5 C 2.543165 2.710524 2.554198 1.539336 0.000000 6 C 1.526055 2.544173 3.127401 2.572534 1.543474 7 H 3.000196 2.924261 2.180220 1.106325 2.173746 8 H 3.463437 3.798017 3.503671 2.176318 1.104922 9 H 2.178256 3.193699 3.952675 3.489667 2.175963 10 C 2.119282 1.343225 2.655710 3.729821 3.710636 11 C 3.572360 2.661397 3.648951 4.889923 4.890575 12 C 4.156514 3.617488 4.662505 5.626525 5.220187 13 C 3.921488 3.973542 5.269676 5.996343 5.320021 14 C 2.707409 3.245012 4.581301 5.004161 4.162598 15 C 1.579789 2.117590 3.573348 4.178801 3.740814 16 H 4.183799 2.948640 3.501187 4.851158 5.065869 17 H 4.277679 3.678007 4.491888 5.285202 4.768389 18 H 4.792442 4.924598 6.151243 6.752690 5.904898 19 H 2.806396 3.277309 4.382906 4.569360 3.509602 20 H 2.162450 3.379029 3.833607 3.031146 2.179310 21 H 2.995620 2.848977 2.754480 2.169011 1.107798 22 H 3.940265 3.371940 2.182549 1.104221 2.178432 23 H 3.488888 2.131296 1.108433 2.195317 3.040685 24 H 3.229935 4.110660 5.461224 5.721285 4.757786 25 H 4.325011 4.433400 5.814013 6.654535 6.101790 26 H 5.224211 4.610090 5.581748 6.634971 6.286612 27 H 4.127599 3.335677 4.369713 5.694637 5.797105 28 H 3.254434 2.138866 1.108269 2.191885 3.477466 29 H 2.240340 2.868892 4.313296 4.985531 4.675237 30 H 1.103643 2.224724 3.130849 3.270133 3.233044 6 7 8 9 10 6 C 0.000000 7 H 2.784702 0.000000 8 H 2.176603 2.550573 0.000000 9 H 1.106532 3.843767 2.628838 0.000000 10 C 3.278301 4.257926 4.803359 3.560770 0.000000 11 C 4.616535 5.547225 5.974031 4.716887 1.471696 12 C 4.871905 6.385964 6.205579 4.613673 2.442032 13 C 4.567362 6.609253 6.222779 4.094493 2.832115 14 C 3.171664 5.495886 4.995083 2.656180 2.507207 15 C 2.709012 4.501216 4.704464 2.763118 1.537808 16 H 5.116056 5.602290 6.133212 5.313438 2.145819 17 H 4.679224 6.169815 5.675845 4.357515 2.800458 18 H 5.191753 7.419254 6.704033 4.523218 3.861294 19 H 2.759924 5.184462 4.245075 2.045558 2.843474 20 H 1.106093 2.853163 2.377197 1.764800 4.189812 21 H 2.174565 3.083661 1.770822 2.370391 3.574798 22 H 3.517226 1.770534 2.449388 4.326458 4.593203 23 H 3.853754 3.061542 3.943314 4.499389 2.939298 24 H 3.537629 6.080602 5.452181 2.874457 3.474491 25 H 5.202800 7.154863 7.037043 4.821279 3.196706 26 H 5.976576 7.413846 7.265568 5.692134 3.395043 27 H 5.366554 6.220469 6.892466 5.502917 2.128110 28 H 3.936486 2.380401 4.328791 4.861807 3.227948 29 H 3.505670 5.130117 5.602381 3.603342 2.233690 30 H 2.173430 3.029946 4.006375 2.944856 2.854601 11 12 13 14 15 11 C 0.000000 12 C 1.546719 0.000000 13 C 2.572263 1.540102 0.000000 14 C 3.062864 2.566119 1.542151 0.000000 15 C 2.640243 2.979532 2.494480 1.523442 0.000000 16 H 1.106634 2.191318 3.518745 4.006818 3.561291 17 H 2.174282 1.107232 2.173028 2.836695 3.402709 18 H 3.518838 2.173479 1.105564 2.176653 3.456917 19 H 3.450757 2.837957 2.183060 1.107695 2.173367 20 H 5.591473 5.895734 5.454370 3.974753 3.446911 21 H 4.495264 4.614355 4.870635 3.925356 3.797507 22 H 5.586368 6.290440 6.812317 5.910830 5.190721 23 H 3.524600 4.458999 5.343165 4.904053 4.120063 24 H 4.074367 3.519431 2.186877 1.103887 2.177412 25 H 2.850640 2.175245 1.106844 2.176244 2.756727 26 H 2.180298 1.104792 2.176731 3.514811 3.978662 27 H 1.109325 2.192041 2.940879 3.599871 3.046428 28 H 4.144970 5.379586 6.016449 5.383690 4.179644 29 H 3.124047 3.565006 2.894966 2.176768 1.102627 30 H 4.295831 5.041172 4.720630 3.517916 2.233763 16 17 18 19 20 16 H 0.000000 17 H 2.440351 0.000000 18 H 4.342018 2.490252 0.000000 19 H 4.186851 2.659345 2.509921 0.000000 20 H 6.122800 5.760192 6.060141 3.661558 0.000000 21 H 4.581809 3.983455 5.346012 3.108767 3.051893 22 H 5.361698 5.814584 7.508262 5.365474 3.933688 23 H 3.077579 4.133289 6.147132 4.606743 4.688198 24 H 5.068201 3.831138 2.503254 1.770295 4.099279 25 H 3.884612 3.085886 1.769602 3.093356 5.988645 26 H 2.576253 1.771680 2.491624 3.834829 6.997165 27 H 1.773200 3.085695 3.912300 4.231885 6.248455 28 H 3.929548 5.350962 6.974992 5.333559 4.461216 29 H 4.122253 4.218722 3.867541 3.078542 4.012764 30 H 4.917796 5.288796 5.632223 3.783721 2.285590 21 22 23 24 25 21 H 0.000000 22 H 2.543755 0.000000 23 H 2.851516 2.390909 0.000000 24 H 4.650221 6.669896 5.892699 0.000000 25 H 5.776419 7.537896 5.974304 2.508891 0.000000 26 H 5.627767 7.241809 5.266679 4.345329 2.495237 27 H 5.512346 6.441670 4.347588 4.457551 2.786798 28 H 3.823847 2.674813 1.770422 6.224703 6.413595 29 H 4.851076 6.039635 4.944533 2.438981 2.720791 30 H 3.909457 4.369434 4.129326 3.828572 4.924435 26 27 28 29 30 26 H 0.000000 27 H 2.454384 0.000000 28 H 6.223170 4.648884 0.000000 29 H 4.405272 3.142652 4.707461 0.000000 30 H 6.061575 4.639795 3.404024 2.397578 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 0.800862 -0.723258 -0.965204 2 6 0 0.704329 0.755259 -0.551237 3 6 0 1.863056 1.554487 -0.120020 4 6 0 2.975998 0.586867 0.344057 5 6 0 2.395211 -0.670699 1.015448 6 6 0 1.584421 -1.556083 0.045382 7 1 0 3.590968 0.288386 -0.525814 8 1 0 3.212606 -1.266213 1.460511 9 1 0 0.903688 -2.206600 0.626626 10 6 0 -0.638711 0.777124 -0.555523 11 6 0 -1.785669 1.594278 -0.128164 12 6 0 -2.623572 0.757628 0.866962 13 6 0 -2.885638 -0.676708 0.371066 14 6 0 -1.585385 -1.454654 0.084056 15 6 0 -0.778736 -0.698762 -0.964190 16 1 0 -1.463791 2.541862 0.344189 17 1 0 -2.092153 0.716877 1.837475 18 1 0 -3.482873 -1.222045 1.124850 19 1 0 -0.998725 -1.564288 1.017222 20 1 0 2.268308 -2.239452 -0.491968 21 1 0 1.742570 -0.361310 1.855421 22 1 0 3.654716 1.106503 1.043074 23 1 0 1.578108 2.241318 0.701984 24 1 0 -1.817404 -2.477860 -0.259138 25 1 0 -3.503105 -0.642065 -0.546887 26 1 0 -3.585307 1.266582 1.058267 27 1 0 -2.403983 1.877605 -1.004528 28 1 0 2.233369 2.198853 -0.942164 29 1 0 -1.195745 -0.857238 -1.972542 30 1 0 1.201755 -0.873784 -1.982384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7478255 0.7076893 0.5990512 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 419.6593077920 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\product irc Pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000312 -0.000207 0.000053 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.837650483686E-02 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0002 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 0.000048911 0.000003061 0.000350059 2 6 0.000036989 0.000024177 -0.000031427 3 6 0.000048564 -0.000087263 -0.000098728 4 6 -0.000055797 0.000012986 -0.000000808 5 6 -0.000052522 -0.000012602 -0.000075480 6 6 0.000075045 -0.000022197 -0.000057822 7 1 0.000003320 -0.000009996 -0.000013399 8 1 0.000024697 -0.000014217 -0.000013607 9 1 -0.000014466 -0.000000373 0.000038126 10 6 -0.000025062 0.000004451 0.000038052 11 6 -0.000031945 -0.000003430 0.000039781 12 6 0.000027660 -0.000024169 -0.000027362 13 6 0.000045765 0.000051867 0.000013597 14 6 -0.000021399 0.000061869 0.000030091 15 6 -0.000020007 -0.000045479 -0.000375657 16 1 -0.000008268 0.000022197 -0.000020785 17 1 0.000003085 -0.000002135 -0.000000398 18 1 0.000012642 0.000010310 0.000018340 19 1 0.000008409 0.000011229 0.000023376 20 1 -0.000027713 0.000003513 0.000026306 21 1 -0.000009099 -0.000012466 0.000001972 22 1 0.000000533 0.000018008 0.000008954 23 1 -0.000006992 -0.000024911 0.000068125 24 1 -0.000005417 -0.000003636 0.000003749 25 1 -0.000003959 0.000007092 -0.000007285 26 1 -0.000003663 -0.000013632 -0.000016728 27 1 -0.000004526 -0.000026200 0.000027229 28 1 -0.000035192 0.000042649 0.000027444 29 1 -0.000007317 -0.000026467 0.000045101 30 1 -0.000002276 0.000055762 -0.000020816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375657 RMS 0.000062761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084386 RMS 0.000022664 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= -3.73D-06 DEPred=-2.01D-06 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 5.0454D-01 1.7095D-01 Trust test= 1.85D+00 RLast= 5.70D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00052 0.00479 0.00516 0.00577 0.00780 Eigenvalues --- 0.01232 0.01459 0.02144 0.02269 0.02547 Eigenvalues --- 0.02705 0.02855 0.03287 0.03818 0.04047 Eigenvalues --- 0.04165 0.04351 0.04628 0.04672 0.04780 Eigenvalues --- 0.04855 0.05040 0.05227 0.05456 0.05632 Eigenvalues --- 0.05940 0.06022 0.06639 0.07022 0.07248 Eigenvalues --- 0.07743 0.08135 0.08192 0.08268 0.08308 Eigenvalues --- 0.08342 0.08413 0.08509 0.08864 0.08943 Eigenvalues --- 0.09051 0.09524 0.11106 0.11654 0.12183 Eigenvalues --- 0.12188 0.12844 0.15668 0.18040 0.18483 Eigenvalues --- 0.20346 0.21502 0.23870 0.24767 0.26820 Eigenvalues --- 0.27125 0.27247 0.27546 0.27730 0.27946 Eigenvalues --- 0.29322 0.29360 0.29650 0.32691 0.32738 Eigenvalues --- 0.32801 0.32822 0.32834 0.32907 0.32934 Eigenvalues --- 0.32978 0.32987 0.32999 0.33029 0.33082 Eigenvalues --- 0.33135 0.33195 0.33209 0.33269 0.33330 Eigenvalues --- 0.34515 0.34974 0.35510 0.50097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.36788628D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.30520 -1.04129 -0.82859 0.52081 0.04387 Iteration 1 RMS(Cart)= 0.00942723 RMS(Int)= 0.00005138 Iteration 2 RMS(Cart)= 0.00006826 RMS(Int)= 0.00000946 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90717 0.00002 0.00009 -0.00007 0.00003 2.90720 R2 2.88383 -0.00003 0.00011 -0.00023 -0.00013 2.88370 R3 2.98537 0.00001 -0.00003 0.00003 0.00000 2.98537 R4 2.08558 0.00000 -0.00079 0.00047 -0.00032 2.08526 R5 2.78205 -0.00007 -0.00011 -0.00010 -0.00021 2.78184 R6 2.53833 0.00001 -0.00002 -0.00006 -0.00007 2.53825 R7 2.92163 -0.00006 -0.00017 -0.00024 -0.00041 2.92122 R8 2.09463 0.00003 -0.00004 0.00023 0.00019 2.09483 R9 2.09432 -0.00001 0.00016 -0.00019 -0.00003 2.09429 R10 2.90892 -0.00001 -0.00027 0.00005 -0.00020 2.90872 R11 2.09065 0.00002 0.00012 0.00000 0.00012 2.09077 R12 2.08668 0.00002 0.00001 0.00012 0.00013 2.08681 R13 2.91674 -0.00008 0.00034 -0.00035 -0.00001 2.91673 R14 2.08800 0.00002 0.00015 0.00004 0.00019 2.08819 R15 2.09343 0.00000 0.00008 -0.00003 0.00005 2.09348 R16 2.09104 0.00003 0.00065 -0.00015 0.00051 2.09155 R17 2.09021 -0.00003 -0.00039 0.00000 -0.00039 2.08982 R18 2.78110 0.00002 0.00006 -0.00011 -0.00005 2.78106 R19 2.90604 -0.00001 0.00025 -0.00017 0.00009 2.90612 R20 2.92287 -0.00006 -0.00005 -0.00028 -0.00034 2.92254 R21 2.09124 0.00001 0.00045 -0.00019 0.00025 2.09149 R22 2.09632 -0.00002 -0.00027 0.00010 -0.00017 2.09615 R23 2.91037 -0.00007 -0.00005 -0.00022 -0.00027 2.91011 R24 2.09237 0.00000 0.00025 -0.00015 0.00010 2.09247 R25 2.08775 0.00000 0.00009 0.00000 0.00008 2.08784 R26 2.91424 -0.00004 -0.00005 -0.00006 -0.00012 2.91413 R27 2.08921 0.00000 0.00004 0.00005 0.00009 2.08930 R28 2.09163 0.00001 0.00011 -0.00002 0.00009 2.09172 R29 2.87889 0.00002 -0.00039 0.00017 -0.00022 2.87867 R30 2.09324 0.00003 0.00013 0.00021 0.00033 2.09357 R31 2.08604 0.00000 0.00001 0.00002 0.00003 2.08607 R32 2.08366 -0.00003 0.00094 -0.00067 0.00028 2.08394 A1 1.95899 0.00004 0.00024 0.00013 0.00036 1.95935 A2 1.49290 -0.00003 0.00014 -0.00009 0.00004 1.49294 A3 1.98437 -0.00002 -0.00042 -0.00031 -0.00072 1.98364 A4 2.11932 0.00005 -0.00072 0.00041 -0.00029 2.11903 A5 1.92772 -0.00002 -0.00020 0.00008 -0.00012 1.92760 A6 1.94540 -0.00002 0.00098 -0.00030 0.00068 1.94608 A7 2.15457 -0.00001 -0.00094 -0.00009 -0.00105 2.15352 A8 1.64840 0.00002 -0.00010 0.00006 -0.00003 1.64837 A9 2.46397 -0.00001 0.00143 0.00011 0.00157 2.46554 A10 1.89097 0.00000 -0.00003 -0.00012 -0.00019 1.89078 A11 1.92973 -0.00002 -0.00013 -0.00011 -0.00023 1.92950 A12 1.94050 0.00001 0.00031 0.00004 0.00036 1.94086 A13 1.92865 -0.00001 -0.00064 0.00015 -0.00047 1.92818 A14 1.92413 0.00001 0.00047 0.00002 0.00050 1.92463 A15 1.85018 0.00000 0.00001 0.00003 0.00003 1.85021 A16 1.95047 0.00001 0.00041 -0.00040 -0.00001 1.95047 A17 1.91027 0.00000 0.00002 0.00001 0.00002 1.91028 A18 1.91554 -0.00001 -0.00019 0.00008 -0.00010 1.91545 A19 1.90949 0.00000 0.00003 0.00008 0.00012 1.90961 A20 1.91798 0.00000 -0.00037 0.00018 -0.00018 1.91780 A21 1.85776 0.00001 0.00009 0.00008 0.00016 1.85791 A22 1.97436 0.00004 0.00177 0.00022 0.00195 1.97632 A23 1.91439 -0.00001 -0.00071 0.00008 -0.00063 1.91377 A24 1.90163 -0.00001 -0.00053 0.00007 -0.00044 1.90119 A25 1.90985 -0.00002 -0.00024 -0.00023 -0.00045 1.90941 A26 1.90422 -0.00002 -0.00032 -0.00022 -0.00055 1.90367 A27 1.85556 0.00001 -0.00009 0.00008 -0.00002 1.85555 A28 1.95290 -0.00004 0.00013 0.00009 0.00015 1.95305 A29 1.93137 0.00003 -0.00037 -0.00010 -0.00046 1.93091 A30 1.91019 0.00001 0.00009 0.00029 0.00041 1.91060 A31 1.90737 0.00000 -0.00072 -0.00037 -0.00107 1.90630 A32 1.91234 0.00001 0.00074 0.00011 0.00087 1.91321 A33 1.84663 -0.00001 0.00014 -0.00002 0.00011 1.84674 A34 2.47729 0.00000 -0.00035 0.00002 -0.00032 2.47697 A35 1.64714 -0.00002 0.00008 -0.00003 0.00005 1.64719 A36 2.14016 0.00002 0.00017 0.00000 0.00018 2.14033 A37 1.88460 -0.00003 0.00030 -0.00029 0.00002 1.88462 A38 1.95272 0.00002 -0.00012 0.00001 -0.00011 1.95262 A39 1.92495 0.00001 -0.00022 0.00025 0.00003 1.92498 A40 1.92424 0.00000 -0.00028 0.00016 -0.00012 1.92412 A41 1.92247 0.00001 0.00038 -0.00019 0.00018 1.92266 A42 1.85524 0.00000 -0.00007 0.00006 -0.00001 1.85523 A43 1.97012 0.00002 0.00053 -0.00023 0.00030 1.97041 A44 1.90058 -0.00001 -0.00011 0.00006 -0.00005 1.90053 A45 1.91113 0.00000 -0.00010 0.00001 -0.00009 1.91104 A46 1.90670 -0.00001 0.00000 0.00001 0.00001 1.90671 A47 1.91417 -0.00001 -0.00039 0.00007 -0.00033 1.91385 A48 1.85770 0.00001 0.00005 0.00011 0.00016 1.85786 A49 1.96738 0.00002 0.00068 -0.00006 0.00062 1.96799 A50 1.90898 -0.00002 -0.00021 -0.00004 -0.00025 1.90873 A51 1.91008 -0.00001 0.00007 -0.00018 -0.00011 1.90998 A52 1.91085 0.00000 -0.00024 0.00002 -0.00023 1.91062 A53 1.90900 0.00000 -0.00032 0.00014 -0.00018 1.90883 A54 1.85410 0.00001 -0.00001 0.00013 0.00012 1.85422 A55 1.90096 0.00001 0.00057 0.00004 0.00062 1.90158 A56 1.91738 -0.00002 -0.00028 0.00022 -0.00006 1.91732 A57 1.92648 0.00000 -0.00003 -0.00016 -0.00019 1.92629 A58 1.92660 0.00000 -0.00020 -0.00001 -0.00021 1.92638 A59 1.93615 0.00000 0.00031 -0.00018 0.00013 1.93628 A60 1.85614 0.00000 -0.00041 0.00009 -0.00032 1.85583 A61 1.49473 0.00003 -0.00013 0.00005 -0.00007 1.49467 A62 2.12020 -0.00007 -0.00029 -0.00027 -0.00055 2.11964 A63 1.95555 0.00004 -0.00004 0.00031 0.00027 1.95583 A64 1.91937 -0.00006 -0.00004 -0.00025 -0.00029 1.91908 A65 1.99918 0.00002 -0.00040 0.00038 -0.00001 1.99917 A66 1.93658 0.00003 0.00063 -0.00015 0.00047 1.93705 D1 0.84872 -0.00003 0.00286 -0.00011 0.00274 0.85146 D2 -2.13701 0.00000 0.00073 -0.00053 0.00018 -2.13683 D3 2.98182 0.00002 0.00218 0.00032 0.00250 2.98432 D4 -0.00391 0.00004 0.00005 -0.00010 -0.00006 -0.00397 D5 -1.35526 -0.00002 0.00329 -0.00009 0.00320 -1.35207 D6 1.94219 0.00001 0.00115 -0.00050 0.00064 1.94283 D7 -0.26621 0.00000 -0.01373 -0.00395 -0.01769 -0.28389 D8 1.86544 -0.00001 -0.01484 -0.00444 -0.01929 1.84615 D9 -2.38935 0.00001 -0.01482 -0.00435 -0.01917 -2.40852 D10 -1.98895 -0.00001 -0.01372 -0.00413 -0.01784 -2.00680 D11 0.14269 -0.00002 -0.01483 -0.00462 -0.01944 0.12325 D12 2.17109 -0.00001 -0.01481 -0.00453 -0.01933 2.15176 D13 1.96810 -0.00001 -0.01427 -0.00418 -0.01847 1.94963 D14 -2.18344 -0.00002 -0.01538 -0.00468 -0.02007 -2.20351 D15 -0.15504 0.00000 -0.01537 -0.00459 -0.01995 -0.17500 D16 0.00342 -0.00004 -0.00004 0.00009 0.00005 0.00346 D17 -1.93028 0.00002 0.00012 0.00039 0.00051 -1.92977 D18 2.00612 0.00000 -0.00053 0.00056 0.00004 2.00616 D19 1.98272 0.00000 0.00021 0.00026 0.00045 1.98317 D20 0.04902 0.00006 0.00037 0.00056 0.00092 0.04994 D21 -2.29776 0.00004 -0.00028 0.00073 0.00044 -2.29732 D22 -1.98157 0.00000 0.00027 0.00048 0.00075 -1.98082 D23 2.36791 0.00005 0.00043 0.00078 0.00122 2.36913 D24 0.02113 0.00003 -0.00022 0.00095 0.00074 0.02187 D25 -0.36656 0.00004 0.00812 0.00428 0.01240 -0.35416 D26 -2.48250 0.00006 0.00900 0.00424 0.01324 -2.46926 D27 1.75047 0.00006 0.00888 0.00425 0.01312 1.76359 D28 2.52560 0.00000 0.01114 0.00493 0.01606 2.54166 D29 0.40966 0.00003 0.01202 0.00488 0.01690 0.42656 D30 -1.64056 0.00003 0.01189 0.00489 0.01678 -1.62378 D31 2.92007 -0.00003 -0.00053 0.00009 -0.00044 2.91963 D32 0.00402 -0.00004 -0.00005 0.00011 0.00006 0.00407 D33 -0.01343 0.00000 -0.00291 -0.00043 -0.00333 -0.01676 D34 -2.92948 -0.00001 -0.00243 -0.00041 -0.00283 -2.93231 D35 -0.59645 0.00001 -0.00748 -0.00406 -0.01155 -0.60800 D36 1.52154 0.00001 -0.00716 -0.00422 -0.01139 1.51016 D37 -2.72884 0.00001 -0.00716 -0.00408 -0.01124 -2.74009 D38 1.52015 -0.00001 -0.00806 -0.00418 -0.01224 1.50791 D39 -2.64504 -0.00001 -0.00773 -0.00434 -0.01208 -2.65712 D40 -0.61224 -0.00001 -0.00773 -0.00420 -0.01193 -0.62417 D41 -2.72355 -0.00001 -0.00814 -0.00404 -0.01218 -2.73573 D42 -0.60556 -0.00001 -0.00782 -0.00420 -0.01202 -0.61757 D43 1.42724 -0.00001 -0.00781 -0.00406 -0.01187 1.41537 D44 1.14434 0.00000 -0.00292 0.00040 -0.00254 1.14180 D45 -3.00132 0.00000 -0.00251 0.00031 -0.00222 -3.00353 D46 -0.97674 0.00001 -0.00331 0.00049 -0.00283 -0.97957 D47 -0.97411 0.00000 -0.00323 0.00060 -0.00264 -0.97675 D48 1.16342 0.00000 -0.00282 0.00051 -0.00232 1.16111 D49 -3.09519 0.00000 -0.00362 0.00069 -0.00293 -3.09812 D50 -3.00786 0.00000 -0.00314 0.00035 -0.00280 -3.01065 D51 -0.87032 -0.00001 -0.00273 0.00026 -0.00248 -0.87280 D52 1.15425 0.00000 -0.00353 0.00044 -0.00309 1.15116 D53 -0.63426 0.00001 0.01401 0.00384 0.01784 -0.61642 D54 -2.77958 0.00000 0.01491 0.00417 0.01908 -2.76051 D55 1.48765 0.00001 0.01473 0.00434 0.01906 1.50671 D56 -2.77432 0.00001 0.01387 0.00376 0.01762 -2.75670 D57 1.36354 0.00000 0.01477 0.00409 0.01886 1.38240 D58 -0.65241 0.00001 0.01459 0.00426 0.01884 -0.63357 D59 1.48536 0.00001 0.01429 0.00392 0.01819 1.50355 D60 -0.65997 0.00001 0.01519 0.00425 0.01943 -0.64053 D61 -2.67592 0.00001 0.01501 0.00442 0.01942 -2.65650 D62 -2.08371 0.00002 0.00006 0.00107 0.00113 -2.08258 D63 0.03686 0.00002 -0.00016 0.00109 0.00093 0.03780 D64 2.09800 0.00003 -0.00046 0.00134 0.00088 2.09888 D65 0.78994 0.00004 -0.00054 0.00105 0.00051 0.79045 D66 2.91051 0.00003 -0.00075 0.00107 0.00031 2.91082 D67 -1.31153 0.00004 -0.00106 0.00131 0.00026 -1.31127 D68 -0.00391 0.00004 0.00005 -0.00010 -0.00006 -0.00397 D69 2.12490 -0.00002 -0.00031 -0.00040 -0.00072 2.12418 D70 -1.96344 -0.00001 0.00019 -0.00051 -0.00033 -1.96376 D71 -2.98107 0.00003 0.00049 -0.00010 0.00039 -2.98068 D72 -0.85226 -0.00003 0.00013 -0.00039 -0.00027 -0.85253 D73 1.34259 -0.00002 0.00063 -0.00051 0.00012 1.34271 D74 -0.81975 0.00001 0.00154 -0.00098 0.00056 -0.81919 D75 1.30093 0.00000 0.00181 -0.00109 0.00072 1.30166 D76 -2.95752 0.00001 0.00176 -0.00092 0.00084 -2.95668 D77 -2.95788 0.00000 0.00166 -0.00091 0.00075 -2.95714 D78 -0.83720 0.00000 0.00193 -0.00101 0.00091 -0.83629 D79 1.18753 0.00000 0.00187 -0.00084 0.00103 1.18856 D80 1.28327 0.00000 0.00168 -0.00096 0.00071 1.28399 D81 -2.87923 0.00000 0.00195 -0.00107 0.00088 -2.87835 D82 -0.85450 0.00000 0.00189 -0.00090 0.00100 -0.85350 D83 1.00747 0.00000 -0.00214 0.00060 -0.00154 1.00593 D84 3.13757 -0.00001 -0.00215 0.00056 -0.00159 3.13597 D85 -1.12105 -0.00001 -0.00224 0.00059 -0.00165 -1.12271 D86 -1.10974 0.00000 -0.00235 0.00068 -0.00167 -1.11142 D87 1.02035 0.00000 -0.00235 0.00063 -0.00173 1.01862 D88 3.04491 0.00000 -0.00245 0.00067 -0.00179 3.04313 D89 -3.13965 0.00000 -0.00219 0.00050 -0.00169 -3.14134 D90 -1.00955 0.00000 -0.00220 0.00046 -0.00174 -1.01129 D91 1.01501 0.00000 -0.00229 0.00049 -0.00180 1.01321 D92 -1.02108 0.00000 0.00144 0.00000 0.00144 -1.01963 D93 1.09106 -0.00001 0.00138 0.00016 0.00153 1.09259 D94 3.13247 -0.00001 0.00070 0.00030 0.00100 3.13347 D95 3.13307 0.00001 0.00143 0.00008 0.00151 3.13457 D96 -1.03799 0.00001 0.00136 0.00023 0.00160 -1.03639 D97 1.00342 0.00000 0.00068 0.00038 0.00106 1.00449 D98 1.10806 0.00000 0.00176 -0.00017 0.00159 1.10965 D99 -3.06299 0.00000 0.00169 -0.00001 0.00168 -3.06131 D100 -1.02158 -0.00001 0.00101 0.00013 0.00115 -1.02043 D101 2.57729 -0.00003 -0.00087 -0.00044 -0.00131 2.57598 D102 0.87844 0.00000 -0.00057 -0.00022 -0.00079 0.87765 D103 -1.35156 -0.00001 -0.00048 -0.00042 -0.00091 -1.35246 D104 0.47081 -0.00002 -0.00076 -0.00073 -0.00150 0.46931 D105 -1.22804 0.00001 -0.00047 -0.00052 -0.00098 -1.22902 D106 2.82515 0.00001 -0.00038 -0.00071 -0.00110 2.82405 D107 -1.58212 -0.00002 -0.00032 -0.00073 -0.00106 -1.58318 D108 3.00221 0.00001 -0.00003 -0.00051 -0.00053 3.00168 D109 0.77222 0.00000 0.00006 -0.00071 -0.00065 0.77156 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.050406 0.001800 NO RMS Displacement 0.009428 0.001200 NO Predicted change in Energy=-2.922347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852351 -0.799540 -0.828196 2 6 0 0.599285 0.710490 -0.678147 3 6 0 1.671517 1.692721 -0.448850 4 6 0 2.904011 0.945571 0.110033 5 6 0 2.496159 -0.223191 1.024843 6 6 0 1.748328 -1.348336 0.278459 7 1 0 3.513171 0.560285 -0.729357 8 1 0 3.393480 -0.641603 1.515583 9 1 0 1.155230 -1.935998 1.005023 10 6 0 -0.737314 0.587539 -0.627834 11 6 0 -1.958504 1.341265 -0.301627 12 6 0 -2.671950 0.613930 0.861888 13 6 0 -2.781763 -0.906107 0.640732 14 6 0 -1.409712 -1.579973 0.437208 15 6 0 -0.719433 -0.944280 -0.762765 16 1 0 -1.734211 2.387583 -0.019052 17 1 0 -2.116225 0.807079 1.799942 18 1 0 -3.293672 -1.366360 1.505885 19 1 0 -0.791140 -1.456652 1.347999 20 1 0 2.479317 -2.055493 -0.155785 21 1 0 1.849715 0.164515 1.836673 22 1 0 3.547382 1.650484 0.665577 23 1 0 1.337161 2.475068 0.261773 24 1 0 -1.533517 -2.667113 0.290923 25 1 0 -3.422527 -1.104824 -0.239689 26 1 0 -3.680442 1.042934 1.001751 27 1 0 -2.625880 1.393929 -1.186071 28 1 0 1.936083 2.223233 -1.385219 29 1 0 -1.139953 -1.325801 -1.708130 30 1 0 1.244048 -1.086491 -1.819095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538423 0.000000 3 C 2.650717 1.472085 0.000000 4 C 2.852191 2.447090 1.545841 0.000000 5 C 2.543234 2.714786 2.553924 1.539229 0.000000 6 C 1.525987 2.544436 3.127764 2.574097 1.543467 7 H 2.989792 2.918204 2.180089 1.106389 2.173791 8 H 3.460575 3.801069 3.503316 2.175838 1.105024 9 H 2.178064 3.185284 3.943083 3.487503 2.175360 10 C 2.119238 1.343185 2.656300 3.732543 3.720749 11 C 3.572286 2.661189 3.649965 4.895925 4.904189 12 C 4.156317 3.616906 4.663424 5.636187 5.238003 13 C 3.921210 3.972948 5.269990 6.003197 5.335764 14 C 2.706890 3.244427 4.581440 5.009353 4.176362 15 C 1.579789 2.117650 3.573368 4.178834 3.749072 16 H 4.183631 2.948262 3.502362 4.858926 5.079556 17 H 4.277940 3.677533 4.493152 5.298843 4.789188 18 H 4.791526 4.923252 6.150777 6.760525 5.921180 19 H 2.805117 3.276439 4.383138 4.577922 3.525931 20 H 2.162538 3.384972 3.845456 3.042599 2.179793 21 H 3.004274 2.861115 2.755137 2.168611 1.107824 22 H 3.936644 3.373493 2.182339 1.104291 2.178257 23 H 3.485130 2.131114 1.108534 2.194859 3.034165 24 H 3.229957 4.110491 5.461470 5.725020 4.769663 25 H 4.325981 4.434251 5.815435 6.659692 6.116139 26 H 5.223948 4.609625 5.583004 6.645273 6.305078 27 H 4.127647 3.335681 4.370399 5.697420 5.808485 28 H 3.259127 2.139012 1.108253 2.192050 3.479522 29 H 2.240649 2.869198 4.312960 4.981816 4.680406 30 H 1.103472 2.224100 3.127990 3.256729 3.225067 6 7 8 9 10 6 C 0.000000 7 H 2.788045 0.000000 8 H 2.176343 2.549238 0.000000 9 H 1.106800 3.846997 2.635506 0.000000 10 C 3.278322 4.251785 4.813366 3.551928 0.000000 11 C 4.616390 5.543655 5.989804 4.705648 1.471672 12 C 4.871317 6.386757 6.228412 4.601079 2.441881 13 C 4.566019 6.607091 6.242512 4.085744 2.831962 14 C 3.170501 5.493301 5.011396 2.651056 2.506899 15 C 2.708736 4.492190 4.711532 2.760967 1.537855 16 H 5.116022 5.601658 6.150145 5.300090 2.145827 17 H 4.679262 6.176436 5.704068 4.342670 2.800659 18 H 5.189283 7.418988 6.726319 4.513101 3.860757 19 H 2.757634 5.187537 4.266548 2.033658 2.843507 20 H 1.105886 2.870563 2.372393 1.764925 4.189888 21 H 2.174172 3.083541 1.770914 2.363494 3.597980 22 H 3.518434 1.770747 2.449461 4.324404 4.600151 23 H 3.845485 3.063292 3.938798 4.476943 2.942382 24 H 3.536925 6.076687 5.466057 2.876427 3.474308 25 H 5.202453 7.149564 7.053616 4.816224 3.197674 26 H 5.976024 7.414699 7.289860 5.679593 3.394840 27 H 5.366429 6.212206 6.904710 5.494188 2.128044 28 H 3.944513 2.383854 4.329658 4.860267 3.224311 29 H 3.505597 5.115358 5.604682 3.605746 2.233837 30 H 2.173154 3.008043 3.992250 2.950457 2.854343 11 12 13 14 15 11 C 0.000000 12 C 1.546541 0.000000 13 C 2.572251 1.539961 0.000000 14 C 3.062789 2.566477 1.542090 0.000000 15 C 2.640391 2.979906 2.494888 1.523328 0.000000 16 H 1.106769 2.191177 3.518675 4.006866 3.561488 17 H 2.174125 1.107286 2.172951 2.837996 3.403785 18 H 3.518665 2.173205 1.105610 2.176466 3.457113 19 H 3.451426 2.839200 2.183095 1.107871 2.173244 20 H 5.590481 5.890418 5.443757 3.962614 3.440235 21 H 4.523228 4.647325 4.901744 3.952924 3.819296 22 H 5.598739 6.308175 6.826043 5.921215 5.194100 23 H 3.530486 4.460598 5.342423 4.900964 4.119611 24 H 4.074165 3.519555 2.186693 1.103902 2.177417 25 H 2.851412 2.175075 1.106890 2.176092 2.757916 26 H 2.180107 1.104836 2.176401 3.514906 3.978708 27 H 1.109237 2.191953 2.941372 3.599748 3.046465 28 H 4.137614 5.373389 6.012929 5.383304 4.179994 29 H 3.124343 3.565748 2.896348 2.177119 1.102774 30 H 4.295701 5.041244 4.721276 3.518078 2.234125 16 17 18 19 20 16 H 0.000000 17 H 2.439809 0.000000 18 H 4.341594 2.489315 0.000000 19 H 4.187643 2.661687 2.509132 0.000000 20 H 6.124821 5.756578 6.046771 3.649091 0.000000 21 H 4.607631 4.017825 5.376563 3.137053 3.048725 22 H 5.376547 5.837342 7.523795 5.379849 3.943306 23 H 3.085423 4.132072 6.144021 4.600866 4.690934 24 H 5.068167 3.832322 2.503245 1.770240 4.083682 25 H 3.885357 3.085756 1.769755 3.093336 5.978509 26 H 2.576419 1.771866 2.491674 3.836129 6.991621 27 H 1.773233 3.085517 3.913025 4.232445 6.246841 28 H 3.919755 5.345273 6.970940 5.333833 4.484875 29 H 4.122541 4.220053 3.869114 3.078752 4.005164 30 H 4.917252 5.289090 5.632470 3.782789 2.287237 21 22 23 24 25 21 H 0.000000 22 H 2.541976 0.000000 23 H 2.842828 2.393340 0.000000 24 H 4.674796 6.678140 5.889284 0.000000 25 H 5.806809 7.549229 5.976764 2.508117 0.000000 26 H 5.661391 7.261100 5.270191 4.344998 2.494105 27 H 5.538897 6.450084 4.355549 4.457222 2.788199 28 H 3.824443 2.670223 1.770512 6.225999 6.411155 29 H 4.870809 6.038532 4.946031 2.439308 2.723103 30 H 3.911073 4.355454 4.125941 3.829545 4.926640 26 27 28 29 30 26 H 0.000000 27 H 2.453949 0.000000 28 H 6.215793 4.641003 0.000000 29 H 4.405502 3.142841 4.707644 0.000000 30 H 6.061537 4.639994 3.409022 2.398550 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 0.800891 -0.721197 -0.960843 2 6 0 0.702386 0.756724 -0.545160 3 6 0 1.860845 1.555651 -0.113045 4 6 0 2.980374 0.587271 0.332508 5 6 0 2.409543 -0.672316 1.008392 6 6 0 1.581963 -1.555361 0.050461 7 1 0 3.583281 0.291585 -0.546793 8 1 0 3.234051 -1.269533 1.438040 9 1 0 0.897256 -2.192544 0.642221 10 6 0 -0.640612 0.777758 -0.552958 11 6 0 -1.788895 1.593747 -0.127015 12 6 0 -2.628006 0.755763 0.865691 13 6 0 -2.887748 -0.678509 0.368822 14 6 0 -1.586800 -1.455216 0.081941 15 6 0 -0.778721 -0.697729 -0.963884 16 1 0 -1.468381 2.541118 0.347006 17 1 0 -2.098667 0.715164 1.837407 18 1 0 -3.484697 -1.224930 1.122114 19 1 0 -1.001168 -1.566288 1.015791 20 1 0 2.253209 -2.251512 -0.485996 21 1 0 1.771124 -0.365169 1.860070 22 1 0 3.668502 1.105208 1.023653 23 1 0 1.578836 2.231544 0.719113 24 1 0 -1.818079 -2.478046 -0.262920 25 1 0 -3.504796 -0.644056 -0.549476 26 1 0 -3.590804 1.263577 1.054924 27 1 0 -2.405596 1.877654 -1.004216 28 1 0 2.222809 2.211226 -0.930008 29 1 0 -1.193353 -0.855171 -1.973538 30 1 0 1.205153 -0.869346 -1.976852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7514571 0.7064895 0.5977199 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 419.5912821167 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\product irc Pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000502 -0.000393 -0.000217 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.837214746974E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0002 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 0.000008607 0.000001112 0.000367884 2 6 0.000057089 -0.000071323 -0.000046831 3 6 0.000015473 -0.000006229 -0.000051456 4 6 0.000020299 0.000020561 -0.000030400 5 6 0.000000022 0.000009149 0.000037568 6 6 -0.000047135 0.000008745 -0.000057451 7 1 -0.000001089 -0.000002581 0.000004329 8 1 -0.000001061 0.000000101 0.000005213 9 1 0.000014333 -0.000007266 -0.000014777 10 6 0.000002917 0.000038737 0.000051820 11 6 0.000030446 0.000084781 0.000017849 12 6 0.000002172 0.000004805 0.000058445 13 6 0.000003409 -0.000028178 -0.000029358 14 6 -0.000023620 -0.000001706 0.000124249 15 6 -0.000040776 0.000002267 -0.000434621 16 1 -0.000019096 -0.000023634 -0.000044562 17 1 -0.000012185 -0.000005744 -0.000012257 18 1 0.000001578 0.000000834 0.000000826 19 1 -0.000000106 0.000008935 -0.000011003 20 1 0.000014473 -0.000014195 -0.000003357 21 1 0.000005285 -0.000000558 -0.000002092 22 1 0.000008699 -0.000000109 -0.000009363 23 1 -0.000019145 -0.000009548 0.000037049 24 1 -0.000003371 -0.000006083 -0.000012417 25 1 0.000001168 0.000005729 0.000003632 26 1 0.000007595 0.000001104 0.000005961 27 1 -0.000032780 -0.000025828 -0.000003827 28 1 -0.000021370 0.000025512 0.000028384 29 1 0.000028705 -0.000004948 0.000133980 30 1 -0.000000538 -0.000004441 -0.000113418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434621 RMS 0.000068650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124090 RMS 0.000019580 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= -4.36D-06 DEPred=-2.92D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 9.59D-02 DXNew= 5.0454D-01 2.8769D-01 Trust test= 1.49D+00 RLast= 9.59D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00455 0.00530 0.00582 0.00619 Eigenvalues --- 0.01229 0.01456 0.02130 0.02246 0.02546 Eigenvalues --- 0.02638 0.02858 0.03292 0.03807 0.04059 Eigenvalues --- 0.04155 0.04358 0.04575 0.04668 0.04772 Eigenvalues --- 0.04844 0.05024 0.05209 0.05453 0.05595 Eigenvalues --- 0.05943 0.06023 0.06635 0.06979 0.07247 Eigenvalues --- 0.07755 0.08131 0.08143 0.08265 0.08313 Eigenvalues --- 0.08342 0.08414 0.08466 0.08889 0.08945 Eigenvalues --- 0.09017 0.09525 0.11103 0.11663 0.12189 Eigenvalues --- 0.12197 0.12869 0.15671 0.17816 0.18506 Eigenvalues --- 0.20005 0.21474 0.23891 0.24935 0.26773 Eigenvalues --- 0.27120 0.27244 0.27562 0.27699 0.27950 Eigenvalues --- 0.29201 0.29379 0.29770 0.32675 0.32731 Eigenvalues --- 0.32801 0.32834 0.32843 0.32908 0.32934 Eigenvalues --- 0.32977 0.32987 0.33001 0.33020 0.33082 Eigenvalues --- 0.33132 0.33194 0.33218 0.33270 0.33335 Eigenvalues --- 0.34668 0.35192 0.36129 0.50100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.49670452D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77439 -1.04054 -0.19555 0.82455 -0.36285 Iteration 1 RMS(Cart)= 0.00427341 RMS(Int)= 0.00001105 Iteration 2 RMS(Cart)= 0.00001358 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90720 -0.00001 -0.00004 -0.00004 -0.00007 2.90713 R2 2.88370 -0.00004 -0.00027 -0.00004 -0.00030 2.88340 R3 2.98537 0.00002 0.00001 0.00009 0.00011 2.98548 R4 2.08526 0.00010 0.00019 0.00023 0.00042 2.08568 R5 2.78184 0.00000 0.00004 -0.00003 0.00001 2.78184 R6 2.53825 0.00002 -0.00001 0.00005 0.00004 2.53829 R7 2.92122 0.00000 -0.00024 0.00012 -0.00012 2.92109 R8 2.09483 0.00002 0.00032 -0.00011 0.00021 2.09504 R9 2.09429 -0.00002 -0.00014 0.00004 -0.00010 2.09419 R10 2.90872 0.00003 -0.00009 0.00016 0.00006 2.90878 R11 2.09077 0.00000 0.00006 -0.00003 0.00003 2.09080 R12 2.08681 0.00000 0.00017 -0.00011 0.00006 2.08687 R13 2.91673 0.00003 -0.00003 0.00030 0.00027 2.91700 R14 2.08819 0.00000 0.00015 -0.00006 0.00009 2.08828 R15 2.09348 0.00000 0.00002 -0.00002 0.00000 2.09348 R16 2.09155 -0.00001 0.00008 0.00003 0.00012 2.09167 R17 2.08982 0.00002 -0.00011 0.00008 -0.00003 2.08980 R18 2.78106 0.00003 -0.00010 0.00019 0.00009 2.78115 R19 2.90612 0.00001 -0.00002 0.00019 0.00018 2.90630 R20 2.92254 0.00004 -0.00008 0.00017 0.00009 2.92263 R21 2.09149 -0.00004 0.00002 -0.00011 -0.00010 2.09139 R22 2.09615 0.00002 -0.00002 0.00008 0.00006 2.09622 R23 2.91011 0.00002 0.00000 0.00009 0.00009 2.91019 R24 2.09247 -0.00002 0.00000 -0.00005 -0.00004 2.09242 R25 2.08784 -0.00001 0.00011 -0.00008 0.00003 2.08786 R26 2.91413 -0.00001 -0.00009 0.00003 -0.00006 2.91407 R27 2.08930 0.00000 0.00014 -0.00009 0.00005 2.08935 R28 2.09172 0.00000 0.00005 -0.00004 0.00001 2.09173 R29 2.87867 0.00008 0.00015 0.00032 0.00048 2.87915 R30 2.09357 -0.00001 0.00028 -0.00018 0.00010 2.09367 R31 2.08607 0.00001 -0.00002 0.00006 0.00005 2.08612 R32 2.08394 -0.00012 -0.00042 -0.00013 -0.00055 2.08339 A1 1.95935 0.00001 0.00074 -0.00010 0.00064 1.95999 A2 1.49294 -0.00001 0.00000 0.00006 0.00007 1.49301 A3 1.98364 -0.00002 -0.00085 -0.00001 -0.00086 1.98278 A4 2.11903 0.00004 0.00054 0.00018 0.00072 2.11975 A5 1.92760 0.00000 -0.00015 0.00009 -0.00006 1.92754 A6 1.94608 -0.00003 -0.00032 -0.00024 -0.00056 1.94552 A7 2.15352 0.00002 -0.00014 0.00005 -0.00009 2.15343 A8 1.64837 0.00002 0.00000 0.00001 0.00001 1.64839 A9 2.46554 -0.00004 0.00015 -0.00003 0.00012 2.46565 A10 1.89078 0.00000 0.00006 -0.00007 -0.00001 1.89077 A11 1.92950 -0.00001 -0.00022 -0.00033 -0.00055 1.92895 A12 1.94086 0.00000 0.00027 0.00018 0.00044 1.94131 A13 1.92818 0.00000 -0.00026 -0.00004 -0.00030 1.92788 A14 1.92463 0.00000 0.00019 0.00028 0.00047 1.92510 A15 1.85021 0.00000 -0.00003 -0.00002 -0.00005 1.85016 A16 1.95047 -0.00002 -0.00010 -0.00021 -0.00031 1.95015 A17 1.91028 0.00000 0.00003 0.00007 0.00011 1.91039 A18 1.91545 0.00001 -0.00003 0.00012 0.00009 1.91554 A19 1.90961 0.00001 0.00002 0.00006 0.00008 1.90969 A20 1.91780 0.00000 -0.00004 0.00008 0.00004 1.91784 A21 1.85791 -0.00001 0.00013 -0.00012 0.00001 1.85793 A22 1.97632 0.00000 0.00061 -0.00010 0.00053 1.97685 A23 1.91377 0.00000 -0.00029 0.00012 -0.00017 1.91359 A24 1.90119 0.00000 -0.00015 -0.00002 -0.00018 1.90100 A25 1.90941 0.00000 -0.00011 0.00005 -0.00007 1.90934 A26 1.90367 0.00000 -0.00017 0.00008 -0.00010 1.90358 A27 1.85555 0.00000 0.00007 -0.00012 -0.00005 1.85550 A28 1.95305 0.00000 -0.00008 0.00013 0.00009 1.95314 A29 1.93091 0.00000 -0.00011 0.00006 -0.00006 1.93085 A30 1.91060 0.00000 0.00015 -0.00008 0.00005 1.91065 A31 1.90630 0.00000 -0.00021 0.00008 -0.00014 1.90615 A32 1.91321 0.00000 0.00034 -0.00013 0.00020 1.91341 A33 1.84674 -0.00001 -0.00008 -0.00007 -0.00015 1.84659 A34 2.47697 0.00001 -0.00012 0.00009 -0.00003 2.47695 A35 1.64719 -0.00002 0.00001 0.00000 0.00001 1.64720 A36 2.14033 0.00001 0.00005 -0.00011 -0.00006 2.14027 A37 1.88462 -0.00001 -0.00028 -0.00017 -0.00045 1.88417 A38 1.95262 0.00001 0.00003 0.00023 0.00026 1.95288 A39 1.92498 0.00001 0.00000 0.00003 0.00003 1.92501 A40 1.92412 0.00001 0.00034 0.00009 0.00043 1.92455 A41 1.92266 -0.00001 -0.00009 -0.00016 -0.00025 1.92241 A42 1.85523 0.00000 0.00001 -0.00002 -0.00001 1.85522 A43 1.97041 0.00000 -0.00010 -0.00023 -0.00033 1.97008 A44 1.90053 0.00000 0.00004 0.00012 0.00016 1.90069 A45 1.91104 0.00000 0.00004 0.00003 0.00007 1.91110 A46 1.90671 0.00000 0.00004 0.00007 0.00011 1.90682 A47 1.91385 0.00000 -0.00010 0.00009 -0.00001 1.91384 A48 1.85786 0.00000 0.00010 -0.00007 0.00003 1.85789 A49 1.96799 0.00000 0.00029 -0.00012 0.00017 1.96816 A50 1.90873 0.00000 -0.00004 -0.00002 -0.00007 1.90867 A51 1.90998 0.00000 -0.00011 0.00006 -0.00006 1.90992 A52 1.91062 0.00000 -0.00018 0.00006 -0.00012 1.91049 A53 1.90883 0.00000 -0.00009 0.00009 0.00001 1.90883 A54 1.85422 0.00000 0.00013 -0.00006 0.00007 1.85429 A55 1.90158 0.00001 0.00053 -0.00009 0.00043 1.90201 A56 1.91732 0.00000 -0.00007 0.00002 -0.00005 1.91728 A57 1.92629 0.00000 -0.00023 0.00015 -0.00008 1.92621 A58 1.92638 0.00000 -0.00010 -0.00015 -0.00025 1.92614 A59 1.93628 -0.00001 -0.00012 0.00002 -0.00010 1.93618 A60 1.85583 0.00001 -0.00003 0.00006 0.00002 1.85585 A61 1.49467 0.00001 -0.00002 -0.00007 -0.00009 1.49458 A62 2.11964 -0.00004 -0.00104 0.00000 -0.00105 2.11860 A63 1.95583 0.00003 0.00076 -0.00002 0.00074 1.95657 A64 1.91908 -0.00003 -0.00088 0.00017 -0.00071 1.91837 A65 1.99917 0.00003 0.00084 0.00015 0.00098 2.00015 A66 1.93705 0.00000 0.00030 -0.00016 0.00014 1.93720 D1 0.85146 -0.00002 -0.00130 0.00016 -0.00113 0.85033 D2 -2.13683 -0.00001 -0.00136 0.00002 -0.00134 -2.13817 D3 2.98432 0.00002 -0.00059 0.00038 -0.00021 2.98411 D4 -0.00397 0.00004 -0.00065 0.00023 -0.00042 -0.00439 D5 -1.35207 -0.00002 -0.00102 0.00014 -0.00087 -1.35294 D6 1.94283 -0.00001 -0.00108 -0.00001 -0.00108 1.94175 D7 -0.28389 0.00001 -0.00483 -0.00156 -0.00638 -0.29028 D8 1.84615 0.00002 -0.00523 -0.00132 -0.00655 1.83961 D9 -2.40852 0.00001 -0.00531 -0.00142 -0.00673 -2.41525 D10 -2.00680 -0.00001 -0.00560 -0.00167 -0.00727 -2.01407 D11 0.12325 0.00000 -0.00600 -0.00143 -0.00744 0.11581 D12 2.15176 -0.00001 -0.00608 -0.00153 -0.00762 2.14414 D13 1.94963 0.00000 -0.00550 -0.00158 -0.00708 1.94255 D14 -2.20351 0.00001 -0.00590 -0.00135 -0.00724 -2.21075 D15 -0.17500 0.00000 -0.00598 -0.00145 -0.00743 -0.18242 D16 0.00346 -0.00003 0.00057 -0.00020 0.00037 0.00383 D17 -1.92977 0.00000 0.00178 -0.00035 0.00142 -1.92835 D18 2.00616 0.00001 0.00155 -0.00007 0.00147 2.00763 D19 1.98317 -0.00001 0.00154 -0.00025 0.00130 1.98448 D20 0.04994 0.00002 0.00275 -0.00040 0.00236 0.05230 D21 -2.29732 0.00002 0.00252 -0.00012 0.00241 -2.29491 D22 -1.98082 -0.00001 0.00151 -0.00020 0.00132 -1.97950 D23 2.36913 0.00002 0.00272 -0.00035 0.00237 2.37150 D24 0.02187 0.00003 0.00249 -0.00006 0.00243 0.02430 D25 -0.35416 0.00003 0.00623 0.00145 0.00768 -0.34648 D26 -2.46926 0.00003 0.00665 0.00175 0.00840 -2.46086 D27 1.76359 0.00004 0.00667 0.00186 0.00853 1.77212 D28 2.54166 0.00001 0.00629 0.00169 0.00798 2.54964 D29 0.42656 0.00001 0.00671 0.00199 0.00870 0.43526 D30 -1.62378 0.00002 0.00673 0.00211 0.00884 -1.61494 D31 2.91963 -0.00002 0.00030 -0.00036 -0.00006 2.91957 D32 0.00407 -0.00004 0.00067 -0.00024 0.00043 0.00451 D33 -0.01676 -0.00001 0.00027 -0.00057 -0.00030 -0.01706 D34 -2.93231 -0.00002 0.00064 -0.00045 0.00019 -2.93212 D35 -0.60800 -0.00001 -0.00488 -0.00161 -0.00650 -0.61449 D36 1.51016 0.00000 -0.00490 -0.00163 -0.00653 1.50363 D37 -2.74009 0.00000 -0.00474 -0.00166 -0.00640 -2.74648 D38 1.50791 -0.00002 -0.00528 -0.00209 -0.00737 1.50054 D39 -2.65712 -0.00001 -0.00530 -0.00211 -0.00740 -2.66452 D40 -0.62417 -0.00001 -0.00514 -0.00214 -0.00727 -0.63145 D41 -2.73573 -0.00001 -0.00536 -0.00196 -0.00733 -2.74305 D42 -0.61757 -0.00001 -0.00538 -0.00198 -0.00736 -0.62493 D43 1.41537 -0.00001 -0.00522 -0.00201 -0.00723 1.40814 D44 1.14180 -0.00001 -0.00052 0.00016 -0.00035 1.14144 D45 -3.00353 0.00000 -0.00044 0.00024 -0.00020 -3.00374 D46 -0.97957 -0.00001 -0.00060 0.00015 -0.00045 -0.98003 D47 -0.97675 -0.00001 -0.00051 0.00017 -0.00034 -0.97709 D48 1.16111 0.00000 -0.00043 0.00024 -0.00019 1.16092 D49 -3.09812 0.00000 -0.00059 0.00015 -0.00044 -3.09856 D50 -3.01065 -0.00001 -0.00066 0.00023 -0.00042 -3.01108 D51 -0.87280 0.00000 -0.00057 0.00030 -0.00027 -0.87307 D52 1.15116 0.00000 -0.00074 0.00021 -0.00052 1.15064 D53 -0.61642 0.00000 0.00550 0.00146 0.00696 -0.60946 D54 -2.76051 0.00000 0.00584 0.00123 0.00707 -2.75343 D55 1.50671 0.00000 0.00587 0.00135 0.00722 1.51393 D56 -2.75670 -0.00001 0.00552 0.00134 0.00686 -2.74983 D57 1.38240 -0.00001 0.00586 0.00112 0.00698 1.38938 D58 -0.63357 0.00000 0.00589 0.00123 0.00713 -0.62644 D59 1.50355 0.00000 0.00559 0.00141 0.00701 1.51056 D60 -0.64053 0.00000 0.00593 0.00119 0.00713 -0.63340 D61 -2.65650 0.00000 0.00596 0.00131 0.00727 -2.64923 D62 -2.08258 0.00001 0.00245 0.00041 0.00286 -2.07972 D63 0.03780 0.00002 0.00270 0.00056 0.00326 0.04105 D64 2.09888 0.00002 0.00273 0.00069 0.00343 2.10231 D65 0.79045 0.00003 0.00200 0.00028 0.00228 0.79273 D66 2.91082 0.00003 0.00225 0.00042 0.00268 2.91350 D67 -1.31127 0.00004 0.00229 0.00056 0.00285 -1.30843 D68 -0.00397 0.00004 -0.00065 0.00023 -0.00042 -0.00439 D69 2.12418 -0.00001 -0.00190 0.00023 -0.00167 2.12251 D70 -1.96376 -0.00001 -0.00157 0.00027 -0.00130 -1.96507 D71 -2.98068 0.00002 -0.00036 0.00029 -0.00006 -2.98074 D72 -0.85253 -0.00002 -0.00161 0.00029 -0.00132 -0.85384 D73 1.34271 -0.00002 -0.00127 0.00033 -0.00095 1.34176 D74 -0.81919 0.00000 -0.00040 -0.00085 -0.00125 -0.82044 D75 1.30166 0.00000 -0.00038 -0.00083 -0.00122 1.30044 D76 -2.95668 0.00000 -0.00022 -0.00084 -0.00106 -2.95774 D77 -2.95714 -0.00001 -0.00046 -0.00109 -0.00155 -2.95868 D78 -0.83629 0.00000 -0.00044 -0.00107 -0.00151 -0.83780 D79 1.18856 -0.00001 -0.00028 -0.00108 -0.00136 1.18720 D80 1.28399 0.00000 -0.00062 -0.00102 -0.00164 1.28235 D81 -2.87835 0.00000 -0.00061 -0.00100 -0.00161 -2.87996 D82 -0.85350 0.00000 -0.00045 -0.00100 -0.00145 -0.85495 D83 1.00593 0.00001 -0.00087 0.00089 0.00003 1.00596 D84 3.13597 0.00000 -0.00093 0.00087 -0.00007 3.13591 D85 -1.12271 0.00000 -0.00087 0.00082 -0.00005 -1.12276 D86 -1.11142 0.00000 -0.00088 0.00085 -0.00003 -1.11145 D87 1.01862 0.00000 -0.00095 0.00082 -0.00013 1.01850 D88 3.04313 0.00000 -0.00088 0.00077 -0.00011 3.04302 D89 -3.14134 0.00001 -0.00097 0.00085 -0.00012 -3.14146 D90 -1.01129 0.00000 -0.00103 0.00082 -0.00021 -1.01151 D91 1.01321 0.00000 -0.00097 0.00077 -0.00020 1.01301 D92 -1.01963 -0.00001 0.00069 -0.00018 0.00051 -1.01912 D93 1.09259 -0.00001 0.00086 -0.00041 0.00045 1.09304 D94 3.13347 0.00000 0.00065 -0.00024 0.00040 3.13387 D95 3.13457 0.00000 0.00068 -0.00011 0.00057 3.13514 D96 -1.03639 0.00000 0.00085 -0.00034 0.00051 -1.03588 D97 1.00449 0.00000 0.00064 -0.00017 0.00046 1.00495 D98 1.10965 0.00000 0.00068 -0.00013 0.00055 1.11020 D99 -3.06131 -0.00001 0.00085 -0.00036 0.00049 -3.06082 D100 -1.02043 0.00000 0.00063 -0.00019 0.00044 -1.01999 D101 2.57598 -0.00001 -0.00100 -0.00029 -0.00129 2.57469 D102 0.87765 0.00001 0.00007 -0.00031 -0.00025 0.87741 D103 -1.35246 -0.00001 -0.00059 -0.00052 -0.00110 -1.35356 D104 0.46931 -0.00001 -0.00120 -0.00017 -0.00136 0.46795 D105 -1.22902 0.00001 -0.00012 -0.00018 -0.00031 -1.22933 D106 2.82405 0.00000 -0.00078 -0.00039 -0.00117 2.82288 D107 -1.58318 -0.00001 -0.00102 -0.00015 -0.00117 -1.58435 D108 3.00168 0.00001 0.00005 -0.00017 -0.00013 3.00155 D109 0.77156 -0.00001 -0.00061 -0.00038 -0.00098 0.77058 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.021925 0.001800 NO RMS Displacement 0.004273 0.001200 NO Predicted change in Energy=-7.652225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852639 -0.798821 -0.825661 2 6 0 0.598682 0.711015 -0.675550 3 6 0 1.670143 1.693475 -0.443626 4 6 0 2.905384 0.944865 0.106997 5 6 0 2.501734 -0.224220 1.023313 6 6 0 1.747647 -1.348243 0.281248 7 1 0 3.509089 0.559669 -0.736386 8 1 0 3.401691 -0.644028 1.508101 9 1 0 1.152851 -1.930920 1.010526 10 6 0 -0.738006 0.587572 -0.628357 11 6 0 -1.960224 1.340767 -0.304558 12 6 0 -2.673443 0.614441 0.859791 13 6 0 -2.782547 -0.905866 0.639824 14 6 0 -1.410319 -1.579474 0.436881 15 6 0 -0.719254 -0.944334 -0.763253 16 1 0 -1.737489 2.387942 -0.024139 17 1 0 -2.117907 0.808702 1.797700 18 1 0 -3.294221 -1.365629 1.505411 19 1 0 -0.791988 -1.455609 1.347824 20 1 0 2.474603 -2.060256 -0.151795 21 1 0 1.860991 0.163794 1.839501 22 1 0 3.552806 1.648711 0.659245 23 1 0 1.336464 2.470434 0.273376 24 1 0 -1.533922 -2.666724 0.291058 25 1 0 -3.423252 -1.105513 -0.240438 26 1 0 -3.682165 1.043106 0.999142 27 1 0 -2.627230 1.390645 -1.189485 28 1 0 1.930786 2.230834 -1.377121 29 1 0 -1.138297 -1.326987 -1.708476 30 1 0 1.245749 -1.084482 -1.816622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538386 0.000000 3 C 2.650622 1.472089 0.000000 4 C 2.850273 2.447027 1.545776 0.000000 5 C 2.543302 2.717058 2.553625 1.539262 0.000000 6 C 1.525829 2.544823 3.127858 2.574697 1.543611 7 H 2.984995 2.914974 2.180125 1.106404 2.173887 8 H 3.459491 3.802806 3.503058 2.175775 1.105071 9 H 2.177926 3.182731 3.939339 3.486815 2.175425 10 C 2.119237 1.343205 2.656375 3.733993 3.725981 11 C 3.572336 2.661245 3.650110 4.899006 4.911364 12 C 4.155877 3.615715 4.661539 5.639077 5.245240 13 C 3.920929 3.972055 5.268480 6.005138 5.341847 14 C 2.706366 3.243444 4.580037 5.010630 4.181480 15 C 1.579847 2.117741 3.573431 4.179044 3.753018 16 H 4.184096 2.948579 3.502886 4.863738 5.088375 17 H 4.276716 3.675101 4.489509 5.301931 4.796633 18 H 4.790785 4.921761 6.148314 6.762326 5.926915 19 H 2.803607 3.274487 4.380423 4.579573 3.531322 20 H 2.162425 3.387232 3.850041 3.046851 2.180056 21 H 3.007739 2.866768 2.754817 2.168502 1.107822 22 H 3.935259 3.374582 2.182372 1.104324 2.178340 23 H 3.482814 2.130807 1.108647 2.194664 3.030085 24 H 3.229830 4.109921 5.460506 5.725810 4.773735 25 H 4.326638 4.434529 5.815350 6.661562 6.122026 26 H 5.223701 4.608745 5.581376 6.648412 6.312472 27 H 4.127422 3.336545 4.372119 5.699948 5.814682 28 H 3.262716 2.139288 1.108198 2.192297 3.480711 29 H 2.241015 2.870102 4.313974 4.980825 4.682797 30 H 1.103693 2.223634 3.127662 3.251607 3.222231 6 7 8 9 10 6 C 0.000000 7 H 2.788976 0.000000 8 H 2.176453 2.549146 0.000000 9 H 1.106862 3.847934 2.638362 0.000000 10 C 3.279212 4.248561 4.818546 3.550223 0.000000 11 C 4.617603 5.541658 5.997940 4.703682 1.471722 12 C 4.871640 6.385490 6.237892 4.598055 2.441561 13 C 4.565845 6.605031 6.250382 4.083567 2.831746 14 C 3.170244 5.491181 5.017770 2.649986 2.506557 15 C 2.709193 4.487943 4.715021 2.761236 1.537948 16 H 5.118449 5.601470 6.160502 5.298790 2.146015 17 H 4.679161 6.176301 5.714915 4.338552 2.799782 18 H 5.188382 7.417375 6.734683 4.510090 3.860336 19 H 2.756603 5.186959 4.274494 2.030293 2.843026 20 H 1.105872 2.876790 2.370749 1.764864 4.190341 21 H 2.174226 3.083527 1.770921 2.361459 3.608975 22 H 3.518979 1.770793 2.449499 4.323996 4.603804 23 H 3.840759 3.064464 3.935681 4.466433 2.943080 24 H 3.536550 6.074308 5.471085 2.877116 3.474082 25 H 5.202814 7.146758 7.060468 4.815281 3.198056 26 H 5.976352 7.413495 7.299759 5.676473 3.394751 27 H 5.366946 6.208883 6.911205 5.491981 2.128134 28 H 3.948863 2.386289 4.330462 4.860684 3.222330 29 H 3.505443 5.109073 5.605738 3.606532 2.234373 30 H 2.173138 2.998808 3.986962 2.952601 2.853597 11 12 13 14 15 11 C 0.000000 12 C 1.546590 0.000000 13 C 2.572048 1.540007 0.000000 14 C 3.062668 2.566632 1.542058 0.000000 15 C 2.640473 2.980421 2.495453 1.523580 0.000000 16 H 1.106717 2.191494 3.518830 4.007490 3.561904 17 H 2.174270 1.107263 2.173055 2.838291 3.404093 18 H 3.518539 2.173216 1.105637 2.176366 3.457569 19 H 3.451791 2.839570 2.183073 1.107923 2.173325 20 H 5.590884 5.888946 5.440304 3.958574 3.438005 21 H 4.536953 4.660902 4.913843 3.963307 3.828830 22 H 5.605109 6.314753 6.831028 5.924799 5.195948 23 H 3.532465 4.457347 5.338533 4.896255 4.118400 24 H 4.073877 3.519660 2.186624 1.103926 2.177586 25 H 2.851114 2.175077 1.106898 2.176074 2.758790 26 H 2.180210 1.104850 2.176444 3.515017 3.979296 27 H 1.109270 2.191840 2.940145 3.598270 3.045353 28 H 4.133106 5.368000 6.010196 5.382568 4.181057 29 H 3.124654 3.566765 2.897485 2.177224 1.102483 30 H 4.294930 5.040792 4.721567 3.518237 2.233934 16 17 18 19 20 16 H 0.000000 17 H 2.440863 0.000000 18 H 4.341915 2.489349 0.000000 19 H 4.189170 2.662246 2.508804 0.000000 20 H 6.127355 5.755224 6.042199 3.644869 0.000000 21 H 4.622667 4.031040 5.387667 3.146826 3.047652 22 H 5.385230 5.844543 7.528879 5.384067 3.946739 23 H 3.089419 4.125239 6.138121 4.593317 4.690766 24 H 5.068573 3.832701 2.503228 1.770317 4.078259 25 H 3.884947 3.085799 1.769830 3.093331 5.975290 26 H 2.576325 1.771876 2.491749 3.836441 6.990086 27 H 1.773210 3.085667 3.912082 4.231691 6.246136 28 H 3.912989 5.337964 6.967369 5.331856 4.495622 29 H 4.122708 4.220673 3.870216 3.078546 4.001748 30 H 4.916343 5.287877 5.632608 3.782040 2.287764 21 22 23 24 25 21 H 0.000000 22 H 2.541696 0.000000 23 H 2.836982 2.395056 0.000000 24 H 4.683476 6.680819 5.884711 0.000000 25 H 5.818979 7.553845 5.975475 2.507874 0.000000 26 H 5.675031 7.268225 5.267887 4.345016 2.494024 27 H 5.551941 6.455791 4.360823 4.455285 2.786601 28 H 3.824158 2.667696 1.770527 6.226805 6.410069 29 H 4.879170 6.038819 4.946977 2.439170 2.724924 30 H 3.912026 4.350031 4.124772 3.830454 4.927917 26 27 28 29 30 26 H 0.000000 27 H 2.454335 0.000000 28 H 6.209874 4.638602 0.000000 29 H 4.406790 3.141941 4.710324 0.000000 30 H 6.061311 4.638913 3.413760 2.398787 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 0.800995 -0.720217 -0.959045 2 6 0 0.700960 0.757399 -0.542783 3 6 0 1.858352 1.556707 -0.108509 4 6 0 2.981686 0.588579 0.327694 5 6 0 2.416097 -0.672636 1.005023 6 6 0 1.582153 -1.554816 0.051592 7 1 0 3.578989 0.294968 -0.556134 8 1 0 3.243969 -1.270110 1.427913 9 1 0 0.896910 -2.188034 0.647092 10 6 0 -0.642054 0.777721 -0.552896 11 6 0 -1.791524 1.592904 -0.128442 12 6 0 -2.629222 0.754889 0.865506 13 6 0 -2.887799 -0.679920 0.369438 14 6 0 -1.586391 -1.455625 0.082098 15 6 0 -0.778686 -0.697894 -0.964206 16 1 0 -1.472639 2.541698 0.343706 17 1 0 -2.099317 0.715401 1.836933 18 1 0 -3.483686 -1.226583 1.123434 19 1 0 -1.000299 -1.566141 1.015787 20 1 0 2.248906 -2.254892 -0.485332 21 1 0 1.783527 -0.367280 1.861692 22 1 0 3.673996 1.105777 1.015258 23 1 0 1.576278 2.225662 0.729364 24 1 0 -1.817108 -2.478685 -0.262535 25 1 0 -3.505487 -0.646460 -0.548475 26 1 0 -3.592445 1.261848 1.054944 27 1 0 -2.408845 1.874070 -1.006132 28 1 0 2.216110 2.219401 -0.921496 29 1 0 -1.192512 -0.856528 -1.973686 30 1 0 1.206253 -0.866659 -1.975146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7525838 0.7060712 0.5972414 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 419.5628963989 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\product irc Pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 -0.000228 -0.000285 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.837058805649E-02 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0002 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 -0.000007420 0.000018553 0.000125481 2 6 0.000025529 -0.000086947 0.000014381 3 6 0.000001849 0.000012514 -0.000014014 4 6 0.000006130 0.000006435 -0.000023996 5 6 -0.000006951 -0.000008101 0.000021664 6 6 -0.000036105 0.000040878 -0.000013689 7 1 -0.000006180 0.000003200 0.000007044 8 1 -0.000024141 0.000002389 -0.000003807 9 1 0.000018432 0.000007951 -0.000014666 10 6 0.000004390 0.000035379 -0.000005124 11 6 0.000033196 0.000023624 0.000017619 12 6 -0.000001784 0.000000870 0.000025860 13 6 0.000001439 -0.000013976 -0.000025069 14 6 0.000002953 0.000000766 0.000057964 15 6 -0.000018456 0.000022760 -0.000102239 16 1 -0.000013672 -0.000032464 -0.000020549 17 1 -0.000007266 -0.000004054 -0.000015613 18 1 -0.000001039 0.000004648 -0.000011324 19 1 -0.000008151 0.000001791 -0.000024185 20 1 0.000022524 -0.000005042 -0.000001323 21 1 0.000006527 -0.000007681 -0.000009692 22 1 -0.000004320 -0.000011379 -0.000016793 23 1 -0.000003112 -0.000003775 0.000010067 24 1 0.000001499 0.000010076 -0.000012769 25 1 0.000005561 0.000004846 0.000008905 26 1 0.000019243 -0.000000434 0.000003852 27 1 -0.000013457 -0.000015875 -0.000001277 28 1 -0.000004658 0.000002153 0.000017794 29 1 0.000010269 0.000003262 0.000049660 30 1 -0.000002831 -0.000012366 -0.000044163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125481 RMS 0.000025908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047612 RMS 0.000009989 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= -1.56D-06 DEPred=-7.65D-07 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 5.0454D-01 1.3090D-01 Trust test= 2.04D+00 RLast= 4.36D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00369 0.00499 0.00569 0.00624 Eigenvalues --- 0.01221 0.01446 0.02133 0.02255 0.02539 Eigenvalues --- 0.02556 0.02856 0.03295 0.03802 0.04056 Eigenvalues --- 0.04170 0.04357 0.04582 0.04666 0.04775 Eigenvalues --- 0.04851 0.05023 0.05200 0.05423 0.05587 Eigenvalues --- 0.05947 0.06026 0.06629 0.06965 0.07247 Eigenvalues --- 0.07739 0.07980 0.08134 0.08263 0.08314 Eigenvalues --- 0.08337 0.08359 0.08476 0.08669 0.08923 Eigenvalues --- 0.08949 0.09206 0.11117 0.11665 0.12188 Eigenvalues --- 0.12203 0.12828 0.15663 0.17821 0.18515 Eigenvalues --- 0.19974 0.21468 0.23883 0.24864 0.26783 Eigenvalues --- 0.27126 0.27247 0.27551 0.27689 0.27981 Eigenvalues --- 0.29113 0.29410 0.29913 0.32677 0.32737 Eigenvalues --- 0.32802 0.32835 0.32881 0.32909 0.32937 Eigenvalues --- 0.32963 0.32987 0.33000 0.33064 0.33080 Eigenvalues --- 0.33149 0.33196 0.33268 0.33315 0.33365 Eigenvalues --- 0.34408 0.34971 0.35492 0.50125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.91331294D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46652 -0.49395 -0.31807 0.42721 -0.08170 Iteration 1 RMS(Cart)= 0.00096381 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90713 -0.00004 -0.00005 -0.00011 -0.00016 2.90697 R2 2.88340 -0.00004 -0.00013 -0.00010 -0.00022 2.88317 R3 2.98548 -0.00001 0.00007 -0.00010 -0.00003 2.98545 R4 2.08568 0.00004 0.00030 -0.00006 0.00024 2.08592 R5 2.78184 0.00000 -0.00005 0.00008 0.00004 2.78188 R6 2.53829 -0.00001 0.00001 -0.00003 -0.00002 2.53827 R7 2.92109 -0.00002 -0.00003 -0.00011 -0.00014 2.92096 R8 2.09504 0.00000 0.00005 0.00002 0.00006 2.09510 R9 2.09419 -0.00002 -0.00006 -0.00002 -0.00008 2.09411 R10 2.90878 0.00000 0.00010 -0.00011 -0.00001 2.90877 R11 2.09080 -0.00001 -0.00001 -0.00002 -0.00004 2.09076 R12 2.08687 -0.00002 0.00000 -0.00006 -0.00007 2.08680 R13 2.91700 -0.00003 -0.00001 -0.00003 -0.00004 2.91696 R14 2.08828 -0.00002 -0.00001 -0.00006 -0.00008 2.08821 R15 2.09348 -0.00001 -0.00002 -0.00004 -0.00006 2.09342 R16 2.09167 -0.00002 -0.00006 -0.00001 -0.00007 2.09159 R17 2.08980 0.00002 0.00006 0.00002 0.00008 2.08988 R18 2.78115 -0.00002 0.00005 -0.00012 -0.00007 2.78109 R19 2.90630 -0.00002 0.00004 -0.00007 -0.00003 2.90627 R20 2.92263 0.00000 -0.00002 0.00004 0.00003 2.92266 R21 2.09139 -0.00004 -0.00013 -0.00005 -0.00017 2.09122 R22 2.09622 0.00001 0.00007 -0.00003 0.00005 2.09626 R23 2.91019 0.00000 -0.00003 0.00004 0.00002 2.91021 R24 2.09242 -0.00002 -0.00007 0.00000 -0.00007 2.09235 R25 2.08786 -0.00002 -0.00004 -0.00002 -0.00006 2.08780 R26 2.91407 -0.00002 -0.00001 -0.00008 -0.00009 2.91398 R27 2.08935 -0.00001 -0.00002 -0.00001 -0.00003 2.08932 R28 2.09173 -0.00001 -0.00002 -0.00002 -0.00004 2.09169 R29 2.87915 0.00000 0.00027 -0.00015 0.00012 2.87927 R30 2.09367 -0.00002 -0.00002 -0.00008 -0.00009 2.09358 R31 2.08612 -0.00001 0.00003 -0.00006 -0.00003 2.08609 R32 2.08339 -0.00005 -0.00035 0.00006 -0.00029 2.08310 A1 1.95999 0.00000 0.00018 -0.00004 0.00015 1.96014 A2 1.49301 0.00000 0.00000 0.00002 0.00002 1.49303 A3 1.98278 0.00000 -0.00024 0.00003 -0.00021 1.98257 A4 2.11975 0.00001 0.00037 0.00004 0.00040 2.12015 A5 1.92754 0.00001 0.00003 -0.00001 0.00002 1.92756 A6 1.94552 -0.00001 -0.00037 -0.00003 -0.00039 1.94512 A7 2.15343 0.00001 0.00012 0.00004 0.00016 2.15359 A8 1.64839 0.00001 0.00003 0.00000 0.00003 1.64842 A9 2.46565 -0.00002 -0.00019 -0.00002 -0.00021 2.46544 A10 1.89077 -0.00001 -0.00003 -0.00012 -0.00013 1.89063 A11 1.92895 0.00000 -0.00025 0.00010 -0.00015 1.92880 A12 1.94131 0.00000 0.00013 0.00010 0.00022 1.94153 A13 1.92788 0.00000 0.00000 -0.00008 -0.00008 1.92779 A14 1.92510 0.00000 0.00015 -0.00001 0.00014 1.92525 A15 1.85016 0.00000 -0.00001 0.00001 0.00000 1.85017 A16 1.95015 -0.00001 -0.00019 -0.00012 -0.00031 1.94985 A17 1.91039 0.00000 0.00004 0.00004 0.00007 1.91047 A18 1.91554 0.00000 0.00006 0.00003 0.00009 1.91562 A19 1.90969 0.00001 0.00005 0.00001 0.00006 1.90974 A20 1.91784 0.00000 0.00009 0.00003 0.00012 1.91796 A21 1.85793 0.00000 -0.00003 0.00001 -0.00001 1.85791 A22 1.97685 0.00000 -0.00011 -0.00006 -0.00016 1.97670 A23 1.91359 0.00001 0.00009 0.00001 0.00010 1.91369 A24 1.90100 0.00000 0.00006 -0.00001 0.00005 1.90105 A25 1.90934 0.00000 -0.00003 0.00001 -0.00002 1.90932 A26 1.90358 0.00000 0.00000 0.00005 0.00005 1.90363 A27 1.85550 0.00000 -0.00001 0.00000 -0.00001 1.85549 A28 1.95314 0.00001 0.00002 -0.00004 0.00000 1.95314 A29 1.93085 0.00000 0.00007 0.00002 0.00008 1.93093 A30 1.91065 0.00001 0.00003 0.00003 0.00005 1.91070 A31 1.90615 -0.00001 0.00003 0.00002 0.00004 1.90619 A32 1.91341 -0.00001 -0.00008 -0.00005 -0.00014 1.91327 A33 1.84659 0.00000 -0.00007 0.00003 -0.00004 1.84656 A34 2.47695 0.00001 0.00006 0.00006 0.00012 2.47706 A35 1.64720 -0.00001 -0.00001 -0.00002 -0.00003 1.64717 A36 2.14027 0.00000 -0.00007 -0.00007 -0.00014 2.14013 A37 1.88417 0.00000 -0.00024 -0.00003 -0.00027 1.88390 A38 1.95288 0.00000 0.00016 0.00004 0.00019 1.95307 A39 1.92501 0.00000 0.00008 -0.00011 -0.00003 1.92499 A40 1.92455 0.00000 0.00016 0.00008 0.00024 1.92478 A41 1.92241 -0.00001 -0.00017 -0.00001 -0.00018 1.92223 A42 1.85522 0.00000 0.00001 0.00003 0.00005 1.85527 A43 1.97008 -0.00001 -0.00023 -0.00011 -0.00033 1.96975 A44 1.90069 0.00000 0.00009 -0.00001 0.00008 1.90076 A45 1.91110 0.00000 0.00003 0.00004 0.00007 1.91117 A46 1.90682 0.00000 0.00005 0.00003 0.00008 1.90689 A47 1.91384 0.00000 0.00006 0.00008 0.00013 1.91397 A48 1.85789 0.00000 0.00001 -0.00002 -0.00001 1.85788 A49 1.96816 0.00000 -0.00005 -0.00010 -0.00015 1.96801 A50 1.90867 0.00000 -0.00004 0.00009 0.00006 1.90872 A51 1.90992 0.00000 -0.00004 0.00004 0.00000 1.90992 A52 1.91049 0.00000 0.00001 0.00004 0.00006 1.91055 A53 1.90883 0.00000 0.00009 -0.00004 0.00005 1.90888 A54 1.85429 0.00000 0.00003 -0.00003 0.00000 1.85429 A55 1.90201 0.00000 0.00004 -0.00002 0.00001 1.90202 A56 1.91728 0.00001 0.00002 0.00006 0.00009 1.91737 A57 1.92621 0.00000 0.00001 0.00001 0.00002 1.92622 A58 1.92614 0.00000 -0.00009 0.00002 -0.00007 1.92607 A59 1.93618 -0.00001 -0.00006 -0.00011 -0.00018 1.93600 A60 1.85585 0.00000 0.00008 0.00005 0.00013 1.85598 A61 1.49458 0.00000 -0.00002 0.00000 -0.00002 1.49456 A62 2.11860 -0.00001 -0.00030 -0.00006 -0.00036 2.11823 A63 1.95657 0.00001 0.00026 0.00002 0.00028 1.95685 A64 1.91837 0.00000 -0.00025 0.00009 -0.00015 1.91821 A65 2.00015 0.00001 0.00042 -0.00004 0.00037 2.00053 A66 1.93720 -0.00001 -0.00006 0.00000 -0.00007 1.93713 D1 0.85033 -0.00001 -0.00083 0.00001 -0.00081 0.84951 D2 -2.13817 0.00000 -0.00063 -0.00008 -0.00071 -2.13888 D3 2.98411 0.00001 -0.00040 0.00005 -0.00035 2.98377 D4 -0.00439 0.00001 -0.00020 -0.00004 -0.00024 -0.00463 D5 -1.35294 -0.00001 -0.00082 0.00003 -0.00079 -1.35373 D6 1.94175 -0.00001 -0.00062 -0.00007 -0.00069 1.94106 D7 -0.29028 0.00001 -0.00031 -0.00021 -0.00052 -0.29079 D8 1.83961 0.00000 -0.00021 -0.00021 -0.00041 1.83919 D9 -2.41525 0.00001 -0.00024 -0.00014 -0.00038 -2.41564 D10 -2.01407 0.00000 -0.00062 -0.00022 -0.00084 -2.01491 D11 0.11581 0.00000 -0.00052 -0.00022 -0.00074 0.11507 D12 2.14414 0.00000 -0.00055 -0.00015 -0.00071 2.14343 D13 1.94255 0.00000 -0.00046 -0.00021 -0.00067 1.94188 D14 -2.21075 0.00000 -0.00037 -0.00020 -0.00057 -2.21132 D15 -0.18242 0.00001 -0.00039 -0.00014 -0.00053 -0.18296 D16 0.00383 -0.00001 0.00017 0.00004 0.00021 0.00404 D17 -1.92835 -0.00001 0.00052 -0.00006 0.00046 -1.92789 D18 2.00763 0.00000 0.00065 -0.00001 0.00064 2.00827 D19 1.98448 -0.00001 0.00046 0.00001 0.00047 1.98495 D20 0.05230 -0.00001 0.00081 -0.00010 0.00071 0.05301 D21 -2.29491 0.00000 0.00093 -0.00004 0.00090 -2.29401 D22 -1.97950 0.00000 0.00047 0.00000 0.00047 -1.97904 D23 2.37150 0.00000 0.00081 -0.00010 0.00071 2.37221 D24 0.02430 0.00001 0.00094 -0.00004 0.00089 0.02519 D25 -0.34648 0.00001 0.00165 0.00038 0.00202 -0.34446 D26 -2.46086 0.00001 0.00182 0.00048 0.00230 -2.45856 D27 1.77212 0.00001 0.00190 0.00035 0.00225 1.77437 D28 2.54964 0.00001 0.00139 0.00053 0.00192 2.55156 D29 0.43526 0.00001 0.00156 0.00064 0.00220 0.43746 D30 -1.61494 0.00001 0.00164 0.00050 0.00215 -1.61280 D31 2.91957 -0.00001 0.00005 -0.00015 -0.00011 2.91946 D32 0.00451 -0.00001 0.00021 0.00004 0.00025 0.00475 D33 -0.01706 -0.00001 0.00025 -0.00029 -0.00004 -0.01710 D34 -2.93212 -0.00001 0.00040 -0.00009 0.00031 -2.93181 D35 -0.61449 -0.00001 -0.00135 -0.00052 -0.00187 -0.61636 D36 1.50363 0.00000 -0.00139 -0.00056 -0.00195 1.50168 D37 -2.74648 -0.00001 -0.00137 -0.00051 -0.00187 -2.74836 D38 1.50054 -0.00001 -0.00167 -0.00052 -0.00219 1.49835 D39 -2.66452 0.00000 -0.00171 -0.00056 -0.00227 -2.66679 D40 -0.63145 0.00000 -0.00169 -0.00050 -0.00219 -0.63364 D41 -2.74305 -0.00001 -0.00159 -0.00056 -0.00215 -2.74520 D42 -0.62493 0.00000 -0.00163 -0.00060 -0.00223 -0.62716 D43 1.40814 0.00000 -0.00161 -0.00054 -0.00215 1.40599 D44 1.14144 0.00000 0.00037 0.00038 0.00075 1.14220 D45 -3.00374 0.00000 0.00033 0.00036 0.00069 -3.00304 D46 -0.98003 0.00000 0.00041 0.00035 0.00076 -0.97927 D47 -0.97709 0.00000 0.00042 0.00040 0.00082 -0.97627 D48 1.16092 0.00000 0.00038 0.00038 0.00076 1.16168 D49 -3.09856 0.00000 0.00045 0.00038 0.00083 -3.09773 D50 -3.01108 0.00000 0.00038 0.00036 0.00074 -3.01034 D51 -0.87307 0.00000 0.00034 0.00034 0.00068 -0.87239 D52 1.15064 0.00000 0.00041 0.00033 0.00075 1.15138 D53 -0.60946 -0.00001 0.00046 0.00005 0.00051 -0.60895 D54 -2.75343 -0.00001 0.00035 0.00004 0.00039 -2.75305 D55 1.51393 0.00000 0.00046 0.00002 0.00049 1.51442 D56 -2.74983 -0.00001 0.00044 0.00007 0.00051 -2.74933 D57 1.38938 -0.00001 0.00032 0.00006 0.00038 1.38976 D58 -0.62644 0.00000 0.00043 0.00004 0.00048 -0.62596 D59 1.51056 0.00000 0.00046 0.00004 0.00050 1.51107 D60 -0.63340 0.00000 0.00035 0.00003 0.00038 -0.63303 D61 -2.64923 0.00001 0.00046 0.00001 0.00048 -2.64875 D62 -2.07972 0.00000 0.00114 0.00032 0.00146 -2.07826 D63 0.04105 0.00001 0.00128 0.00042 0.00170 0.04275 D64 2.10231 0.00001 0.00145 0.00041 0.00187 2.10417 D65 0.79273 0.00001 0.00097 0.00010 0.00106 0.79379 D66 2.91350 0.00001 0.00110 0.00020 0.00130 2.91480 D67 -1.30843 0.00001 0.00128 0.00019 0.00147 -1.30696 D68 -0.00439 0.00001 -0.00020 -0.00004 -0.00024 -0.00463 D69 2.12251 0.00000 -0.00056 -0.00009 -0.00066 2.12186 D70 -1.96507 0.00000 -0.00052 -0.00006 -0.00058 -1.96565 D71 -2.98074 0.00000 -0.00010 0.00008 -0.00002 -2.98077 D72 -0.85384 0.00000 -0.00047 0.00003 -0.00044 -0.85428 D73 1.34176 -0.00001 -0.00043 0.00007 -0.00036 1.34140 D74 -0.82044 -0.00001 -0.00083 -0.00027 -0.00110 -0.82154 D75 1.30044 0.00000 -0.00085 -0.00031 -0.00116 1.29927 D76 -2.95774 0.00000 -0.00077 -0.00032 -0.00109 -2.95883 D77 -2.95868 -0.00001 -0.00097 -0.00034 -0.00131 -2.96000 D78 -0.83780 0.00000 -0.00099 -0.00039 -0.00138 -0.83918 D79 1.18720 -0.00001 -0.00091 -0.00039 -0.00130 1.18590 D80 1.28235 0.00000 -0.00098 -0.00042 -0.00140 1.28095 D81 -2.87996 0.00000 -0.00100 -0.00047 -0.00147 -2.88143 D82 -0.85495 0.00000 -0.00092 -0.00047 -0.00139 -0.85635 D83 1.00596 0.00001 0.00050 0.00025 0.00075 1.00670 D84 3.13591 0.00001 0.00045 0.00030 0.00075 3.13666 D85 -1.12276 0.00000 0.00044 0.00034 0.00079 -1.12197 D86 -1.11145 0.00000 0.00050 0.00032 0.00081 -1.11064 D87 1.01850 0.00000 0.00045 0.00037 0.00082 1.01932 D88 3.04302 0.00000 0.00044 0.00041 0.00085 3.04387 D89 -3.14146 0.00000 0.00042 0.00028 0.00070 -3.14076 D90 -1.01151 0.00000 0.00037 0.00033 0.00071 -1.01080 D91 1.01301 0.00000 0.00037 0.00037 0.00074 1.01375 D92 -1.01912 -0.00001 -0.00008 -0.00010 -0.00018 -1.01930 D93 1.09304 -0.00001 -0.00015 -0.00005 -0.00020 1.09284 D94 3.13387 0.00000 -0.00003 0.00005 0.00003 3.13390 D95 3.13514 -0.00001 0.00000 -0.00018 -0.00018 3.13496 D96 -1.03588 0.00000 -0.00007 -0.00013 -0.00021 -1.03608 D97 1.00495 0.00001 0.00005 -0.00003 0.00002 1.00497 D98 1.11020 -0.00001 -0.00010 -0.00015 -0.00024 1.10996 D99 -3.06082 0.00000 -0.00016 -0.00010 -0.00027 -3.06108 D100 -1.01999 0.00001 -0.00005 0.00001 -0.00004 -1.02003 D101 2.57469 0.00000 -0.00037 0.00004 -0.00033 2.57436 D102 0.87741 0.00001 -0.00005 0.00000 -0.00004 0.87736 D103 -1.35356 0.00000 -0.00036 -0.00001 -0.00037 -1.35393 D104 0.46795 0.00000 -0.00037 -0.00003 -0.00040 0.46755 D105 -1.22933 0.00000 -0.00005 -0.00007 -0.00012 -1.22945 D106 2.82288 0.00000 -0.00036 -0.00008 -0.00044 2.82244 D107 -1.58435 0.00000 -0.00038 -0.00004 -0.00041 -1.58477 D108 3.00155 0.00000 -0.00005 -0.00007 -0.00013 3.00142 D109 0.77058 0.00000 -0.00037 -0.00009 -0.00045 0.77013 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005911 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-1.619879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852641 -0.798749 -0.825159 2 6 0 0.598566 0.710981 -0.675044 3 6 0 1.669693 1.693612 -0.442178 4 6 0 2.905461 0.944595 0.106504 5 6 0 2.502356 -0.224387 1.023180 6 6 0 1.747671 -1.348253 0.281529 7 1 0 3.507813 0.559239 -0.737747 8 1 0 3.402531 -0.644341 1.507346 9 1 0 1.152964 -1.930665 1.011036 10 6 0 -0.738143 0.587544 -0.628729 11 6 0 -1.960624 1.340527 -0.305586 12 6 0 -2.673155 0.614756 0.859548 13 6 0 -2.782531 -0.905561 0.639728 14 6 0 -1.410355 -1.579216 0.436937 15 6 0 -0.719253 -0.944364 -0.763412 16 1 0 -1.738558 2.388088 -0.026445 17 1 0 -2.116919 0.809098 1.796981 18 1 0 -3.294319 -1.365191 1.505299 19 1 0 -0.791956 -1.455170 1.347751 20 1 0 2.474393 -2.060542 -0.151561 21 1 0 1.862233 0.163680 1.839789 22 1 0 3.553943 1.648079 0.657896 23 1 0 1.335990 2.469056 0.276504 24 1 0 -1.533971 -2.666455 0.291176 25 1 0 -3.423191 -1.105173 -0.240548 26 1 0 -3.681662 1.043635 0.999545 27 1 0 -2.627901 1.388882 -1.190424 28 1 0 1.929529 2.232857 -1.374762 29 1 0 -1.138041 -1.327513 -1.708369 30 1 0 1.245792 -1.084180 -1.816312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538303 0.000000 3 C 2.650682 1.472108 0.000000 4 C 2.849792 2.446867 1.545704 0.000000 5 C 2.543188 2.717222 2.553297 1.539256 0.000000 6 C 1.525710 2.544783 3.127743 2.574542 1.543590 7 H 2.983574 2.913876 2.180102 1.106384 2.173908 8 H 3.459243 3.802887 3.502770 2.175812 1.105031 9 H 2.177852 3.182533 3.938810 3.486623 2.175405 10 C 2.119195 1.343194 2.656287 3.734153 3.726777 11 C 3.572242 2.661255 3.650004 4.899526 4.912511 12 C 4.155415 3.615022 4.660338 5.638867 5.245650 13 C 3.920685 3.971605 5.267686 6.005052 5.342383 14 C 2.706135 3.243034 4.579404 5.010497 4.181931 15 C 1.579831 2.117693 3.573397 4.178931 3.753536 16 H 4.184278 2.948816 3.503042 4.865003 5.090392 17 H 4.275403 3.673471 4.487162 5.300978 4.796306 18 H 4.790529 4.921274 6.147386 6.762323 5.927505 19 H 2.803056 3.273753 4.379314 4.579351 3.531665 20 H 2.162392 3.387345 3.850413 3.046845 2.179968 21 H 3.007906 2.867190 2.754113 2.168508 1.107793 22 H 3.934902 3.374780 2.182347 1.104288 2.178393 23 H 3.482218 2.130743 1.108682 2.194565 3.028625 24 H 3.229620 4.109546 5.459987 5.725586 4.774040 25 H 4.326477 4.434154 5.814750 6.661368 6.122490 26 H 5.223393 4.608173 5.580147 6.648122 6.312727 27 H 4.127144 3.336952 4.372876 5.700658 5.815686 28 H 3.263799 2.139433 1.108157 2.192307 3.480848 29 H 2.241086 2.870370 4.314372 4.980577 4.683026 30 H 1.103822 2.223511 3.127949 3.250792 3.221942 6 7 8 9 10 6 C 0.000000 7 H 2.788467 0.000000 8 H 2.176392 2.549536 0.000000 9 H 1.106824 3.847490 2.638466 0.000000 10 C 3.279505 4.247449 4.819288 3.550562 0.000000 11 C 4.617975 5.540846 5.999155 4.704107 1.471687 12 C 4.871469 6.384261 6.238504 4.597967 2.441307 13 C 4.565853 6.603900 6.251079 4.083727 2.831584 14 C 3.170272 5.490105 5.018330 2.650228 2.506465 15 C 2.709380 4.486598 4.715449 2.761639 1.537933 16 H 5.119461 5.601343 6.162705 5.299895 2.146051 17 H 4.678227 6.174534 5.714954 4.337758 2.798960 18 H 5.188407 7.416447 6.735535 4.510253 3.860219 19 H 2.756440 5.186054 4.275118 2.030317 2.842894 20 H 1.105915 2.876600 2.370451 1.764844 4.190518 21 H 2.174222 3.083519 1.770857 2.361393 3.610429 22 H 3.518846 1.770740 2.449424 4.323981 4.604578 23 H 3.839447 3.064786 3.934311 4.464368 2.943053 24 H 3.536513 6.073168 5.471478 2.877361 3.473914 25 H 5.202832 7.145368 7.061018 4.815505 3.197727 26 H 5.976147 7.412245 7.300200 5.676285 3.394643 27 H 5.366952 6.208075 6.912168 5.491880 2.128104 28 H 3.949775 2.386999 4.330652 4.861070 3.221815 29 H 3.505347 5.107436 5.605742 3.606613 2.234499 30 H 2.173144 2.996809 3.986438 2.952804 2.853247 11 12 13 14 15 11 C 0.000000 12 C 1.546603 0.000000 13 C 2.571781 1.540016 0.000000 14 C 3.062521 2.566472 1.542012 0.000000 15 C 2.640328 2.980367 2.495480 1.523646 0.000000 16 H 1.106624 2.191611 3.518776 4.007735 3.561929 17 H 2.174312 1.107225 2.173092 2.837780 3.403485 18 H 3.518374 2.173254 1.105623 2.176356 3.457617 19 H 3.451844 2.839339 2.183061 1.107874 2.173296 20 H 5.591098 5.888703 5.440163 3.958444 3.437963 21 H 4.538925 4.661983 4.915003 3.964280 3.829946 22 H 5.606544 6.315471 6.831714 5.925244 5.196256 23 H 3.532715 4.455515 5.336871 4.894554 4.117874 24 H 4.073581 3.519536 2.186581 1.103909 2.177503 25 H 2.850399 2.175068 1.106876 2.176054 2.758718 26 H 2.180249 1.104818 2.176528 3.514928 3.979451 27 H 1.109294 2.191735 2.939019 3.597266 3.044554 28 H 4.131909 5.366105 6.009271 5.382284 4.181450 29 H 3.124560 3.566957 2.897576 2.177119 1.102330 30 H 4.294485 5.040314 4.721380 3.518141 2.233730 16 17 18 19 20 16 H 0.000000 17 H 2.441567 0.000000 18 H 4.342088 2.489755 0.000000 19 H 4.189880 2.661624 2.508932 0.000000 20 H 6.128207 5.754285 6.042081 3.644646 0.000000 21 H 4.625636 4.031382 5.388818 3.147618 3.047520 22 H 5.387626 5.844662 7.529714 5.384505 3.946457 23 H 3.090499 4.121880 6.136054 4.590782 4.690039 24 H 5.068643 3.832329 2.503240 1.770352 4.078006 25 H 3.884159 3.085822 1.769802 3.093313 5.975127 26 H 2.576017 1.771817 2.491639 3.836102 6.989849 27 H 1.773186 3.085748 3.911004 4.231034 6.245892 28 H 3.911127 5.334864 6.966296 5.331050 4.497374 29 H 4.122521 4.220282 3.870222 3.078301 4.001333 30 H 4.915955 5.286607 5.632467 3.781712 2.287825 21 22 23 24 25 21 H 0.000000 22 H 2.542085 0.000000 23 H 2.834704 2.395575 0.000000 24 H 4.684236 6.681060 5.883058 0.000000 25 H 5.820094 7.554336 5.974300 2.507884 0.000000 26 H 5.675835 7.268842 5.266066 4.345013 2.494396 27 H 5.553792 6.457450 4.362463 4.453939 2.784790 28 H 3.823527 2.666906 1.770524 6.226912 6.409406 29 H 4.880033 6.038880 4.947170 2.438792 2.725040 30 H 3.912062 4.349081 4.124743 3.830429 4.927766 26 27 28 29 30 26 H 0.000000 27 H 2.454704 0.000000 28 H 6.207821 4.638581 0.000000 29 H 4.407397 3.141138 4.711424 0.000000 30 H 6.061061 4.638240 3.415435 2.398651 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 0.800973 -0.720094 -0.958686 2 6 0 0.700604 0.757409 -0.542408 3 6 0 1.857561 1.556957 -0.107348 4 6 0 2.981703 0.588915 0.326704 5 6 0 2.416981 -0.672436 1.004488 6 6 0 1.582457 -1.554608 0.051591 7 1 0 3.577605 0.295573 -0.558133 8 1 0 3.245254 -1.269821 1.426613 9 1 0 0.897525 -2.187749 0.647460 10 6 0 -0.642395 0.777652 -0.553180 11 6 0 -1.792203 1.592559 -0.129234 12 6 0 -2.628894 0.754706 0.865719 13 6 0 -2.887562 -0.680150 0.369806 14 6 0 -1.586121 -1.455682 0.082400 15 6 0 -0.778694 -0.698037 -0.964278 16 1 0 -1.473986 2.542085 0.341676 17 1 0 -2.098110 0.715386 1.836630 18 1 0 -3.483337 -1.226785 1.123890 19 1 0 -0.999777 -1.565912 1.015907 20 1 0 2.248998 -2.254791 -0.485544 21 1 0 1.785086 -0.367297 1.861695 22 1 0 3.675077 1.105910 1.013291 23 1 0 1.575233 2.224071 0.731952 24 1 0 -1.816719 -2.478779 -0.262149 25 1 0 -3.505345 -0.646757 -0.548019 26 1 0 -3.591973 1.261559 1.055988 27 1 0 -2.410140 1.872151 -1.007024 28 1 0 2.214432 2.221497 -0.919161 29 1 0 -1.192455 -0.857295 -1.973520 30 1 0 1.206179 -0.866194 -1.974996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7528153 0.7060883 0.5972450 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 419.5709480900 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\product irc Pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000055 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.837035550830E-02 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 1.0002 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 0.000000669 0.000001735 -0.000013270 2 6 0.000018709 -0.000015022 0.000016351 3 6 -0.000015226 0.000019475 -0.000015633 4 6 0.000017897 0.000005221 -0.000003466 5 6 0.000005225 -0.000007888 0.000020507 6 6 -0.000003934 -0.000006565 0.000005006 7 1 0.000002587 0.000000548 -0.000001476 8 1 -0.000005459 -0.000000247 0.000004486 9 1 0.000004352 -0.000001354 -0.000001714 10 6 0.000002684 0.000029177 -0.000025054 11 6 -0.000003004 0.000006010 0.000008452 12 6 -0.000009510 0.000002072 0.000008532 13 6 -0.000011788 0.000001154 0.000001841 14 6 0.000008196 -0.000011278 0.000012621 15 6 0.000000034 0.000000801 0.000008352 16 1 -0.000005035 -0.000005049 -0.000002214 17 1 -0.000000436 -0.000000430 -0.000001545 18 1 -0.000002632 0.000002705 -0.000005022 19 1 -0.000003246 -0.000001798 -0.000002045 20 1 0.000007211 -0.000002897 -0.000000912 21 1 0.000000119 -0.000002163 0.000001498 22 1 0.000003783 -0.000001996 -0.000005091 23 1 -0.000001810 -0.000000962 -0.000000628 24 1 0.000000281 -0.000003377 -0.000000353 25 1 -0.000002915 0.000000395 0.000001756 26 1 0.000007561 -0.000000647 0.000001580 27 1 -0.000006003 -0.000002836 -0.000002313 28 1 -0.000004641 0.000000236 0.000003490 29 1 -0.000004003 -0.000000524 -0.000012292 30 1 0.000000334 -0.000004500 -0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029177 RMS 0.000008056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023838 RMS 0.000004531 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= -2.33D-07 DEPred=-1.62D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.11D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00290 0.00482 0.00570 0.00655 Eigenvalues --- 0.01225 0.01452 0.02136 0.02253 0.02525 Eigenvalues --- 0.02562 0.02856 0.03290 0.03807 0.04044 Eigenvalues --- 0.04176 0.04347 0.04581 0.04670 0.04765 Eigenvalues --- 0.04858 0.05036 0.05211 0.05401 0.05598 Eigenvalues --- 0.05940 0.06021 0.06621 0.06979 0.07246 Eigenvalues --- 0.07700 0.07986 0.08132 0.08231 0.08279 Eigenvalues --- 0.08317 0.08336 0.08474 0.08487 0.08915 Eigenvalues --- 0.08963 0.09169 0.11110 0.11660 0.12184 Eigenvalues --- 0.12188 0.12811 0.15655 0.17869 0.18522 Eigenvalues --- 0.20024 0.21463 0.23898 0.24411 0.26730 Eigenvalues --- 0.27109 0.27250 0.27627 0.27765 0.27967 Eigenvalues --- 0.29071 0.29574 0.30744 0.32515 0.32707 Eigenvalues --- 0.32757 0.32806 0.32841 0.32910 0.32938 Eigenvalues --- 0.32943 0.32986 0.33002 0.33060 0.33081 Eigenvalues --- 0.33145 0.33154 0.33201 0.33279 0.33383 Eigenvalues --- 0.34084 0.35292 0.35909 0.50292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.58974509D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00900 0.06959 -0.14180 0.06078 0.00243 Iteration 1 RMS(Cart)= 0.00025374 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90697 0.00000 -0.00001 0.00002 0.00001 2.90698 R2 2.88317 0.00002 -0.00002 0.00006 0.00004 2.88322 R3 2.98545 0.00001 0.00001 0.00004 0.00005 2.98550 R4 2.08592 0.00000 0.00006 -0.00002 0.00004 2.08596 R5 2.78188 0.00000 0.00001 -0.00001 0.00001 2.78189 R6 2.53827 0.00001 0.00001 0.00002 0.00003 2.53830 R7 2.92096 0.00002 0.00002 0.00006 0.00007 2.92103 R8 2.09510 0.00000 0.00001 0.00000 0.00000 2.09511 R9 2.09411 0.00000 -0.00001 -0.00001 -0.00002 2.09409 R10 2.90877 0.00002 0.00002 0.00007 0.00008 2.90885 R11 2.09076 0.00000 -0.00001 0.00001 0.00000 2.09077 R12 2.08680 0.00000 0.00000 -0.00001 -0.00001 2.08679 R13 2.91696 0.00001 0.00002 0.00000 0.00002 2.91698 R14 2.08821 0.00000 -0.00001 -0.00001 -0.00002 2.08819 R15 2.09342 0.00000 0.00000 0.00000 -0.00001 2.09342 R16 2.09159 0.00000 -0.00002 0.00000 -0.00002 2.09157 R17 2.08988 0.00001 0.00002 0.00001 0.00004 2.08991 R18 2.78109 0.00002 0.00001 0.00003 0.00004 2.78113 R19 2.90627 0.00001 0.00001 0.00004 0.00004 2.90632 R20 2.92266 0.00001 0.00003 -0.00001 0.00002 2.92267 R21 2.09122 -0.00001 -0.00003 -0.00001 -0.00004 2.09118 R22 2.09626 0.00001 0.00002 0.00001 0.00002 2.09628 R23 2.91021 0.00000 0.00002 -0.00002 0.00000 2.91021 R24 2.09235 0.00000 -0.00001 0.00000 -0.00001 2.09234 R25 2.08780 -0.00001 0.00000 -0.00002 -0.00003 2.08778 R26 2.91398 0.00002 0.00000 0.00005 0.00005 2.91403 R27 2.08932 0.00000 0.00000 -0.00001 -0.00002 2.08931 R28 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 R29 2.87927 0.00002 0.00005 0.00003 0.00009 2.87936 R30 2.09358 0.00000 -0.00001 -0.00001 -0.00003 2.09355 R31 2.08609 0.00000 0.00000 0.00000 0.00001 2.08609 R32 2.08310 0.00001 -0.00006 0.00007 0.00000 2.08310 A1 1.96014 0.00000 0.00003 -0.00002 0.00002 1.96016 A2 1.49303 0.00000 0.00000 -0.00002 -0.00001 1.49301 A3 1.98257 0.00000 -0.00002 0.00003 0.00000 1.98257 A4 2.12015 0.00000 0.00008 0.00002 0.00009 2.12024 A5 1.92756 0.00000 0.00000 -0.00002 -0.00002 1.92754 A6 1.94512 0.00000 -0.00009 0.00002 -0.00008 1.94505 A7 2.15359 0.00000 0.00006 0.00000 0.00007 2.15366 A8 1.64842 0.00000 0.00000 0.00002 0.00003 1.64844 A9 2.46544 -0.00001 -0.00010 -0.00001 -0.00010 2.46534 A10 1.89063 0.00000 0.00001 -0.00004 -0.00003 1.89061 A11 1.92880 0.00000 -0.00003 0.00000 -0.00004 1.92876 A12 1.94153 0.00000 0.00001 0.00000 0.00001 1.94154 A13 1.92779 0.00000 0.00001 0.00000 0.00001 1.92780 A14 1.92525 0.00000 0.00001 0.00004 0.00005 1.92530 A15 1.85017 0.00000 -0.00001 0.00000 0.00000 1.85016 A16 1.94985 0.00000 -0.00003 -0.00003 -0.00006 1.94979 A17 1.91047 0.00000 0.00001 0.00000 0.00000 1.91047 A18 1.91562 0.00000 0.00001 0.00003 0.00004 1.91566 A19 1.90974 0.00000 0.00000 0.00001 0.00000 1.90975 A20 1.91796 0.00000 0.00002 0.00004 0.00005 1.91801 A21 1.85791 0.00000 -0.00001 -0.00003 -0.00004 1.85787 A22 1.97670 -0.00001 -0.00009 -0.00003 -0.00011 1.97658 A23 1.91369 0.00000 0.00003 0.00005 0.00008 1.91377 A24 1.90105 0.00000 0.00001 0.00003 0.00004 1.90109 A25 1.90932 0.00000 0.00002 0.00000 0.00002 1.90934 A26 1.90363 0.00000 0.00003 -0.00002 0.00001 1.90364 A27 1.85549 0.00000 0.00000 -0.00002 -0.00002 1.85547 A28 1.95314 0.00000 0.00000 -0.00001 -0.00001 1.95313 A29 1.93093 0.00000 0.00003 0.00003 0.00005 1.93098 A30 1.91070 0.00000 -0.00002 0.00003 0.00001 1.91071 A31 1.90619 0.00000 0.00006 -0.00002 0.00003 1.90622 A32 1.91327 0.00000 -0.00004 -0.00003 -0.00007 1.91320 A33 1.84656 0.00000 -0.00002 0.00000 -0.00002 1.84654 A34 2.47706 0.00001 0.00002 0.00005 0.00007 2.47713 A35 1.64717 0.00000 0.00000 -0.00002 -0.00002 1.64714 A36 2.14013 -0.00001 -0.00002 -0.00005 -0.00007 2.14006 A37 1.88390 0.00001 -0.00004 0.00000 -0.00004 1.88386 A38 1.95307 0.00000 0.00003 0.00003 0.00006 1.95313 A39 1.92499 0.00000 0.00000 0.00001 0.00001 1.92499 A40 1.92478 0.00000 0.00004 -0.00003 0.00002 1.92480 A41 1.92223 0.00000 -0.00003 -0.00002 -0.00006 1.92217 A42 1.85527 0.00000 0.00000 0.00001 0.00001 1.85528 A43 1.96975 0.00000 -0.00005 -0.00003 -0.00008 1.96967 A44 1.90076 0.00000 0.00002 0.00000 0.00001 1.90078 A45 1.91117 0.00000 0.00001 0.00001 0.00002 1.91119 A46 1.90689 0.00000 0.00001 0.00001 0.00002 1.90691 A47 1.91397 0.00000 0.00002 0.00002 0.00004 1.91402 A48 1.85788 0.00000 -0.00001 0.00000 -0.00001 1.85787 A49 1.96801 0.00000 -0.00003 -0.00003 -0.00006 1.96795 A50 1.90872 0.00000 0.00001 -0.00001 0.00001 1.90873 A51 1.90992 0.00000 0.00000 0.00000 0.00000 1.90991 A52 1.91055 0.00000 0.00001 0.00004 0.00004 1.91059 A53 1.90888 0.00000 0.00001 0.00003 0.00004 1.90892 A54 1.85429 0.00000 0.00000 -0.00003 -0.00003 1.85426 A55 1.90202 0.00000 -0.00001 0.00000 0.00000 1.90202 A56 1.91737 0.00000 0.00000 -0.00001 -0.00001 1.91736 A57 1.92622 0.00000 0.00001 0.00001 0.00001 1.92623 A58 1.92607 0.00000 -0.00001 0.00002 0.00001 1.92608 A59 1.93600 0.00000 -0.00002 0.00000 -0.00002 1.93598 A60 1.85598 0.00000 0.00002 -0.00001 0.00001 1.85599 A61 1.49456 0.00000 0.00000 0.00001 0.00001 1.49456 A62 2.11823 0.00000 -0.00005 0.00005 0.00000 2.11823 A63 1.95685 0.00000 0.00004 -0.00004 0.00001 1.95686 A64 1.91821 0.00000 -0.00004 0.00007 0.00003 1.91824 A65 2.00053 0.00000 0.00008 -0.00009 -0.00001 2.00051 A66 1.93713 0.00000 -0.00002 0.00000 -0.00002 1.93711 D1 0.84951 0.00000 -0.00028 0.00007 -0.00020 0.84931 D2 -2.13888 0.00000 -0.00013 -0.00004 -0.00016 -2.13905 D3 2.98377 0.00000 -0.00018 0.00008 -0.00010 2.98367 D4 -0.00463 0.00000 -0.00003 -0.00003 -0.00006 -0.00469 D5 -1.35373 0.00000 -0.00029 0.00009 -0.00019 -1.35392 D6 1.94106 0.00000 -0.00013 -0.00002 -0.00015 1.94091 D7 -0.29079 0.00000 0.00064 -0.00015 0.00049 -0.29031 D8 1.83919 0.00000 0.00073 -0.00017 0.00056 1.83975 D9 -2.41564 0.00000 0.00071 -0.00014 0.00057 -2.41506 D10 -2.01491 0.00000 0.00057 -0.00013 0.00044 -2.01447 D11 0.11507 0.00000 0.00067 -0.00015 0.00052 0.11559 D12 2.14343 0.00000 0.00065 -0.00011 0.00053 2.14396 D13 1.94188 0.00000 0.00063 -0.00015 0.00049 1.94237 D14 -2.21132 0.00000 0.00072 -0.00017 0.00056 -2.21075 D15 -0.18296 0.00000 0.00070 -0.00013 0.00057 -0.18238 D16 0.00404 0.00000 0.00003 0.00003 0.00006 0.00410 D17 -1.92789 0.00000 0.00009 -0.00007 0.00002 -1.92788 D18 2.00827 0.00000 0.00012 -0.00007 0.00005 2.00831 D19 1.98495 0.00000 0.00008 0.00000 0.00008 1.98503 D20 0.05301 0.00000 0.00014 -0.00009 0.00004 0.05305 D21 -2.29401 0.00000 0.00017 -0.00010 0.00007 -2.29394 D22 -1.97904 0.00000 0.00006 0.00000 0.00006 -1.97897 D23 2.37221 0.00000 0.00012 -0.00009 0.00002 2.37224 D24 0.02519 0.00000 0.00016 -0.00010 0.00005 0.02524 D25 -0.34446 0.00000 -0.00018 0.00012 -0.00006 -0.34452 D26 -2.45856 0.00000 -0.00017 0.00015 -0.00003 -2.45858 D27 1.77437 0.00000 -0.00015 0.00015 -0.00001 1.77436 D28 2.55156 0.00000 -0.00039 0.00030 -0.00009 2.55147 D29 0.43746 0.00000 -0.00039 0.00033 -0.00006 0.43740 D30 -1.61280 0.00000 -0.00037 0.00033 -0.00004 -1.61284 D31 2.91946 0.00000 0.00002 -0.00011 -0.00009 2.91937 D32 0.00475 0.00000 0.00003 0.00003 0.00006 0.00482 D33 -0.01710 -0.00001 0.00019 -0.00026 -0.00007 -0.01718 D34 -2.93181 0.00000 0.00020 -0.00012 0.00008 -2.93173 D35 -0.61636 0.00000 0.00022 -0.00019 0.00002 -0.61634 D36 1.50168 0.00000 0.00020 -0.00021 0.00000 1.50167 D37 -2.74836 0.00000 0.00020 -0.00023 -0.00003 -2.74838 D38 1.49835 0.00000 0.00019 -0.00022 -0.00003 1.49832 D39 -2.66679 0.00000 0.00018 -0.00024 -0.00006 -2.66685 D40 -0.63364 0.00000 0.00018 -0.00026 -0.00009 -0.63372 D41 -2.74520 0.00000 0.00019 -0.00019 -0.00001 -2.74521 D42 -0.62716 0.00000 0.00018 -0.00021 -0.00003 -0.62719 D43 1.40599 0.00000 0.00018 -0.00023 -0.00006 1.40593 D44 1.14220 0.00000 0.00014 0.00011 0.00025 1.14245 D45 -3.00304 0.00000 0.00013 0.00012 0.00025 -3.00279 D46 -0.97927 0.00000 0.00016 0.00013 0.00029 -0.97898 D47 -0.97627 0.00000 0.00015 0.00013 0.00028 -0.97598 D48 1.16168 0.00000 0.00014 0.00014 0.00028 1.16196 D49 -3.09773 0.00000 0.00016 0.00015 0.00032 -3.09741 D50 -3.01034 0.00000 0.00016 0.00014 0.00030 -3.01004 D51 -0.87239 0.00000 0.00015 0.00015 0.00030 -0.87209 D52 1.15138 0.00000 0.00017 0.00017 0.00033 1.15171 D53 -0.60895 0.00000 -0.00060 0.00010 -0.00051 -0.60946 D54 -2.75305 0.00000 -0.00068 0.00009 -0.00059 -2.75363 D55 1.51442 0.00000 -0.00066 0.00011 -0.00055 1.51387 D56 -2.74933 0.00000 -0.00060 0.00006 -0.00054 -2.74987 D57 1.38976 0.00000 -0.00067 0.00005 -0.00062 1.38914 D58 -0.62596 0.00000 -0.00065 0.00007 -0.00058 -0.62654 D59 1.51107 0.00000 -0.00062 0.00010 -0.00053 1.51054 D60 -0.63303 0.00000 -0.00069 0.00009 -0.00061 -0.63364 D61 -2.64875 0.00000 -0.00068 0.00011 -0.00057 -2.64932 D62 -2.07826 0.00000 0.00017 0.00018 0.00035 -2.07790 D63 0.04275 0.00000 0.00021 0.00017 0.00039 0.04314 D64 2.10417 0.00000 0.00023 0.00021 0.00044 2.10461 D65 0.79379 0.00000 0.00016 0.00002 0.00018 0.79397 D66 2.91480 0.00000 0.00021 0.00001 0.00021 2.91501 D67 -1.30696 0.00000 0.00022 0.00004 0.00026 -1.30670 D68 -0.00463 0.00000 -0.00003 -0.00003 -0.00006 -0.00469 D69 2.12186 0.00000 -0.00009 0.00003 -0.00006 2.12180 D70 -1.96565 0.00000 -0.00009 0.00001 -0.00007 -1.96572 D71 -2.98077 0.00000 -0.00003 0.00006 0.00003 -2.98074 D72 -0.85428 0.00000 -0.00009 0.00012 0.00003 -0.85425 D73 1.34140 0.00000 -0.00009 0.00010 0.00002 1.34142 D74 -0.82154 0.00000 -0.00015 -0.00018 -0.00033 -0.82187 D75 1.29927 0.00000 -0.00015 -0.00020 -0.00035 1.29892 D76 -2.95883 0.00000 -0.00015 -0.00019 -0.00034 -2.95918 D77 -2.96000 0.00000 -0.00018 -0.00021 -0.00039 -2.96039 D78 -0.83918 0.00000 -0.00019 -0.00022 -0.00041 -0.83959 D79 1.18590 0.00000 -0.00019 -0.00022 -0.00040 1.18549 D80 1.28095 0.00000 -0.00019 -0.00019 -0.00038 1.28057 D81 -2.88143 0.00000 -0.00020 -0.00020 -0.00040 -2.88182 D82 -0.85635 0.00000 -0.00019 -0.00020 -0.00039 -0.85674 D83 1.00670 0.00000 0.00011 0.00015 0.00026 1.00696 D84 3.13666 0.00000 0.00010 0.00017 0.00028 3.13694 D85 -1.12197 0.00000 0.00011 0.00014 0.00025 -1.12172 D86 -1.11064 0.00000 0.00011 0.00017 0.00028 -1.11036 D87 1.01932 0.00000 0.00011 0.00019 0.00030 1.01962 D88 3.04387 0.00000 0.00011 0.00016 0.00027 3.04414 D89 -3.14076 0.00000 0.00011 0.00015 0.00026 -3.14050 D90 -1.01080 0.00000 0.00010 0.00017 0.00028 -1.01052 D91 1.01375 0.00000 0.00011 0.00014 0.00024 1.01400 D92 -1.01930 0.00000 -0.00005 0.00002 -0.00003 -1.01933 D93 1.09284 0.00000 -0.00007 0.00004 -0.00003 1.09282 D94 3.13390 0.00000 -0.00003 0.00002 -0.00001 3.13389 D95 3.13496 0.00000 -0.00005 0.00002 -0.00003 3.13493 D96 -1.03608 0.00000 -0.00006 0.00004 -0.00002 -1.03611 D97 1.00497 0.00000 -0.00003 0.00002 -0.00001 1.00496 D98 1.10996 0.00000 -0.00006 0.00002 -0.00004 1.10992 D99 -3.06108 0.00000 -0.00007 0.00004 -0.00004 -3.06112 D100 -1.02003 0.00000 -0.00004 0.00002 -0.00002 -1.02005 D101 2.57436 0.00000 -0.00002 -0.00004 -0.00006 2.57430 D102 0.87736 0.00000 0.00003 -0.00012 -0.00009 0.87728 D103 -1.35393 0.00000 -0.00003 -0.00004 -0.00007 -1.35401 D104 0.46755 0.00000 -0.00002 -0.00004 -0.00005 0.46749 D105 -1.22945 0.00000 0.00004 -0.00012 -0.00008 -1.22953 D106 2.82244 0.00000 -0.00003 -0.00005 -0.00007 2.82237 D107 -1.58477 0.00000 -0.00003 -0.00003 -0.00006 -1.58483 D108 3.00142 0.00000 0.00002 -0.00011 -0.00009 3.00134 D109 0.77013 0.00000 -0.00004 -0.00004 -0.00008 0.77005 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001190 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.934872D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5383 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5257 -DE/DX = 0.0 ! ! R3 R(1,15) 1.5798 -DE/DX = 0.0 ! ! R4 R(1,30) 1.1038 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4721 -DE/DX = 0.0 ! ! R6 R(2,10) 1.3432 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5457 -DE/DX = 0.0 ! ! R8 R(3,23) 1.1087 -DE/DX = 0.0 ! ! R9 R(3,28) 1.1082 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5393 -DE/DX = 0.0 ! ! R11 R(4,7) 1.1064 -DE/DX = 0.0 ! ! R12 R(4,22) 1.1043 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5436 -DE/DX = 0.0 ! ! R14 R(5,8) 1.105 -DE/DX = 0.0 ! ! R15 R(5,21) 1.1078 -DE/DX = 0.0 ! ! R16 R(6,9) 1.1068 -DE/DX = 0.0 ! ! R17 R(6,20) 1.1059 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4717 -DE/DX = 0.0 ! ! R19 R(10,15) 1.5379 -DE/DX = 0.0 ! ! R20 R(11,12) 1.5466 -DE/DX = 0.0 ! ! R21 R(11,16) 1.1066 -DE/DX = 0.0 ! ! R22 R(11,27) 1.1093 -DE/DX = 0.0 ! ! R23 R(12,13) 1.54 -DE/DX = 0.0 ! ! R24 R(12,17) 1.1072 -DE/DX = 0.0 ! ! R25 R(12,26) 1.1048 -DE/DX = 0.0 ! ! R26 R(13,14) 1.542 -DE/DX = 0.0 ! ! R27 R(13,18) 1.1056 -DE/DX = 0.0 ! ! R28 R(13,25) 1.1069 -DE/DX = 0.0 ! ! R29 R(14,15) 1.5236 -DE/DX = 0.0 ! ! R30 R(14,19) 1.1079 -DE/DX = 0.0 ! ! R31 R(14,24) 1.1039 -DE/DX = 0.0 ! ! R32 R(15,29) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3077 -DE/DX = 0.0 ! ! A2 A(2,1,15) 85.5441 -DE/DX = 0.0 ! ! A3 A(2,1,30) 113.5928 -DE/DX = 0.0 ! ! A4 A(6,1,15) 121.4757 -DE/DX = 0.0 ! ! A5 A(6,1,30) 110.4412 -DE/DX = 0.0 ! ! A6 A(15,1,30) 111.4473 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.3917 -DE/DX = 0.0 ! ! A8 A(1,2,10) 94.4473 -DE/DX = 0.0 ! ! A9 A(3,2,10) 141.2595 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.3253 -DE/DX = 0.0 ! ! A11 A(2,3,23) 110.512 -DE/DX = 0.0 ! ! A12 A(2,3,28) 111.2415 -DE/DX = 0.0 ! ! A13 A(4,3,23) 110.4544 -DE/DX = 0.0 ! ! A14 A(4,3,28) 110.3085 -DE/DX = 0.0 ! ! A15 A(23,3,28) 106.0067 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.718 -DE/DX = 0.0 ! ! A17 A(3,4,7) 109.4617 -DE/DX = 0.0 ! ! A18 A(3,4,22) 109.7572 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.4203 -DE/DX = 0.0 ! ! A20 A(5,4,22) 109.891 -DE/DX = 0.0 ! ! A21 A(7,4,22) 106.4506 -DE/DX = 0.0 ! ! A22 A(4,5,6) 113.2563 -DE/DX = 0.0 ! ! A23 A(4,5,8) 109.6464 -DE/DX = 0.0 ! ! A24 A(4,5,21) 108.9221 -DE/DX = 0.0 ! ! A25 A(6,5,8) 109.396 -DE/DX = 0.0 ! ! A26 A(6,5,21) 109.0698 -DE/DX = 0.0 ! ! A27 A(8,5,21) 106.3118 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.9068 -DE/DX = 0.0 ! ! A29 A(1,6,9) 110.6341 -DE/DX = 0.0 ! ! A30 A(1,6,20) 109.4753 -DE/DX = 0.0 ! ! A31 A(5,6,9) 109.2166 -DE/DX = 0.0 ! ! A32 A(5,6,20) 109.6224 -DE/DX = 0.0 ! ! A33 A(9,6,20) 105.7999 -DE/DX = 0.0 ! ! A34 A(2,10,11) 141.9253 -DE/DX = 0.0 ! ! A35 A(2,10,15) 94.3756 -DE/DX = 0.0 ! ! A36 A(11,10,15) 122.6206 -DE/DX = 0.0 ! ! A37 A(10,11,12) 107.9394 -DE/DX = 0.0 ! ! A38 A(10,11,16) 111.9029 -DE/DX = 0.0 ! ! A39 A(10,11,27) 110.2937 -DE/DX = 0.0 ! ! A40 A(12,11,16) 110.282 -DE/DX = 0.0 ! ! A41 A(12,11,27) 110.1355 -DE/DX = 0.0 ! ! A42 A(16,11,27) 106.2991 -DE/DX = 0.0 ! ! A43 A(11,12,13) 112.8583 -DE/DX = 0.0 ! ! A44 A(11,12,17) 108.9058 -DE/DX = 0.0 ! ! A45 A(11,12,26) 109.5021 -DE/DX = 0.0 ! ! A46 A(13,12,17) 109.257 -DE/DX = 0.0 ! ! A47 A(13,12,26) 109.6626 -DE/DX = 0.0 ! ! A48 A(17,12,26) 106.4488 -DE/DX = 0.0 ! ! A49 A(12,13,14) 112.7587 -DE/DX = 0.0 ! ! A50 A(12,13,18) 109.3617 -DE/DX = 0.0 ! ! A51 A(12,13,25) 109.4301 -DE/DX = 0.0 ! ! A52 A(14,13,18) 109.4665 -DE/DX = 0.0 ! ! A53 A(14,13,25) 109.3708 -DE/DX = 0.0 ! ! A54 A(18,13,25) 106.2432 -DE/DX = 0.0 ! ! A55 A(13,14,15) 108.978 -DE/DX = 0.0 ! ! A56 A(13,14,19) 109.857 -DE/DX = 0.0 ! ! A57 A(13,14,24) 110.3643 -DE/DX = 0.0 ! ! A58 A(15,14,19) 110.3556 -DE/DX = 0.0 ! ! A59 A(15,14,24) 110.9249 -DE/DX = 0.0 ! ! A60 A(19,14,24) 106.34 -DE/DX = 0.0 ! ! A61 A(1,15,10) 85.6318 -DE/DX = 0.0 ! ! A62 A(1,15,14) 121.3659 -DE/DX = 0.0 ! ! A63 A(1,15,29) 112.1192 -DE/DX = 0.0 ! ! A64 A(10,15,14) 109.9056 -DE/DX = 0.0 ! ! A65 A(10,15,29) 114.6217 -DE/DX = 0.0 ! ! A66 A(14,15,29) 110.9894 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 48.6735 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) -122.549 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 170.9574 -DE/DX = 0.0 ! ! D4 D(15,1,2,10) -0.2651 -DE/DX = 0.0 ! ! D5 D(30,1,2,3) -77.5629 -DE/DX = 0.0 ! ! D6 D(30,1,2,10) 111.2146 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -16.6613 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) 105.378 -DE/DX = 0.0 ! ! D9 D(2,1,6,20) -138.4057 -DE/DX = 0.0 ! ! D10 D(15,1,6,5) -115.4459 -DE/DX = 0.0 ! ! D11 D(15,1,6,9) 6.5933 -DE/DX = 0.0 ! ! D12 D(15,1,6,20) 122.8096 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) 111.2617 -DE/DX = 0.0 ! ! D14 D(30,1,6,9) -126.699 -DE/DX = 0.0 ! ! D15 D(30,1,6,20) -10.4827 -DE/DX = 0.0 ! ! D16 D(2,1,15,10) 0.2315 -DE/DX = 0.0 ! ! D17 D(2,1,15,14) -110.4602 -DE/DX = 0.0 ! ! D18 D(2,1,15,29) 115.0652 -DE/DX = 0.0 ! ! D19 D(6,1,15,10) 113.729 -DE/DX = 0.0 ! ! D20 D(6,1,15,14) 3.0373 -DE/DX = 0.0 ! ! D21 D(6,1,15,29) -131.4373 -DE/DX = 0.0 ! ! D22 D(30,1,15,10) -113.3904 -DE/DX = 0.0 ! ! D23 D(30,1,15,14) 135.9179 -DE/DX = 0.0 ! ! D24 D(30,1,15,29) 1.4433 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -19.7362 -DE/DX = 0.0 ! ! D26 D(1,2,3,23) -140.865 -DE/DX = 0.0 ! ! D27 D(1,2,3,28) 101.6639 -DE/DX = 0.0 ! ! D28 D(10,2,3,4) 146.1935 -DE/DX = 0.0 ! ! D29 D(10,2,3,23) 25.0647 -DE/DX = 0.0 ! ! D30 D(10,2,3,28) -92.4065 -DE/DX = 0.0 ! ! D31 D(1,2,10,11) 167.2728 -DE/DX = 0.0 ! ! D32 D(1,2,10,15) 0.2723 -DE/DX = 0.0 ! ! D33 D(3,2,10,11) -0.98 -DE/DX = 0.0 ! ! D34 D(3,2,10,15) -167.9804 -DE/DX = 0.0 ! ! D35 D(2,3,4,5) -35.3151 -DE/DX = 0.0 ! ! D36 D(2,3,4,7) 86.0398 -DE/DX = 0.0 ! ! D37 D(2,3,4,22) -157.4693 -DE/DX = 0.0 ! ! D38 D(23,3,4,5) 85.8493 -DE/DX = 0.0 ! ! D39 D(23,3,4,7) -152.7958 -DE/DX = 0.0 ! ! D40 D(23,3,4,22) -36.3048 -DE/DX = 0.0 ! ! D41 D(28,3,4,5) -157.2885 -DE/DX = 0.0 ! ! D42 D(28,3,4,7) -35.9336 -DE/DX = 0.0 ! ! D43 D(28,3,4,22) 80.5573 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 65.443 -DE/DX = 0.0 ! ! D45 D(3,4,5,8) -172.0616 -DE/DX = 0.0 ! ! D46 D(3,4,5,21) -56.108 -DE/DX = 0.0 ! ! D47 D(7,4,5,6) -55.9359 -DE/DX = 0.0 ! ! D48 D(7,4,5,8) 66.5595 -DE/DX = 0.0 ! ! D49 D(7,4,5,21) -177.4868 -DE/DX = 0.0 ! ! D50 D(22,4,5,6) -172.4797 -DE/DX = 0.0 ! ! D51 D(22,4,5,8) -49.9843 -DE/DX = 0.0 ! ! D52 D(22,4,5,21) 65.9694 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -34.8903 -DE/DX = 0.0 ! ! D54 D(4,5,6,9) -157.7379 -DE/DX = 0.0 ! ! D55 D(4,5,6,20) 86.7696 -DE/DX = 0.0 ! ! D56 D(8,5,6,1) -157.5247 -DE/DX = 0.0 ! ! D57 D(8,5,6,9) 79.6276 -DE/DX = 0.0 ! ! D58 D(8,5,6,20) -35.8649 -DE/DX = 0.0 ! ! D59 D(21,5,6,1) 86.5777 -DE/DX = 0.0 ! ! D60 D(21,5,6,9) -36.2699 -DE/DX = 0.0 ! ! D61 D(21,5,6,20) -151.7624 -DE/DX = 0.0 ! ! D62 D(2,10,11,12) -119.0753 -DE/DX = 0.0 ! ! D63 D(2,10,11,16) 2.4495 -DE/DX = 0.0 ! ! D64 D(2,10,11,27) 120.5603 -DE/DX = 0.0 ! ! D65 D(15,10,11,12) 45.4809 -DE/DX = 0.0 ! ! D66 D(15,10,11,16) 167.0057 -DE/DX = 0.0 ! ! D67 D(15,10,11,27) -74.8834 -DE/DX = 0.0 ! ! D68 D(2,10,15,1) -0.2651 -DE/DX = 0.0 ! ! D69 D(2,10,15,14) 121.5734 -DE/DX = 0.0 ! ! D70 D(2,10,15,29) -112.6232 -DE/DX = 0.0 ! ! D71 D(11,10,15,1) -170.7854 -DE/DX = 0.0 ! ! D72 D(11,10,15,14) -48.9468 -DE/DX = 0.0 ! ! D73 D(11,10,15,29) 76.8566 -DE/DX = 0.0 ! ! D74 D(10,11,12,13) -47.0708 -DE/DX = 0.0 ! ! D75 D(10,11,12,17) 74.4428 -DE/DX = 0.0 ! ! D76 D(10,11,12,26) -169.5287 -DE/DX = 0.0 ! ! D77 D(16,11,12,13) -169.5952 -DE/DX = 0.0 ! ! D78 D(16,11,12,17) -48.0816 -DE/DX = 0.0 ! ! D79 D(16,11,12,26) 67.9469 -DE/DX = 0.0 ! ! D80 D(27,11,12,13) 73.3928 -DE/DX = 0.0 ! ! D81 D(27,11,12,17) -165.0936 -DE/DX = 0.0 ! ! D82 D(27,11,12,26) -49.0651 -DE/DX = 0.0 ! ! D83 D(11,12,13,14) 57.6799 -DE/DX = 0.0 ! ! D84 D(11,12,13,18) 179.7175 -DE/DX = 0.0 ! ! D85 D(11,12,13,25) -64.2842 -DE/DX = 0.0 ! ! D86 D(17,12,13,14) -63.6348 -DE/DX = 0.0 ! ! D87 D(17,12,13,18) 58.4028 -DE/DX = 0.0 ! ! D88 D(17,12,13,25) 174.4011 -DE/DX = 0.0 ! ! D89 D(26,12,13,14) -179.9521 -DE/DX = 0.0 ! ! D90 D(26,12,13,18) -57.9145 -DE/DX = 0.0 ! ! D91 D(26,12,13,25) 58.0838 -DE/DX = 0.0 ! ! D92 D(12,13,14,15) -58.4015 -DE/DX = 0.0 ! ! D93 D(12,13,14,19) 62.6153 -DE/DX = 0.0 ! ! D94 D(12,13,14,24) 179.5591 -DE/DX = 0.0 ! ! D95 D(18,13,14,15) 179.6199 -DE/DX = 0.0 ! ! D96 D(18,13,14,19) -59.3632 -DE/DX = 0.0 ! ! D97 D(18,13,14,24) 57.5806 -DE/DX = 0.0 ! ! D98 D(25,13,14,15) 63.5961 -DE/DX = 0.0 ! ! D99 D(25,13,14,19) -175.3871 -DE/DX = 0.0 ! ! D100 D(25,13,14,24) -58.4433 -DE/DX = 0.0 ! ! D101 D(13,14,15,1) 147.4999 -DE/DX = 0.0 ! ! D102 D(13,14,15,10) 50.2692 -DE/DX = 0.0 ! ! D103 D(13,14,15,29) -77.5745 -DE/DX = 0.0 ! ! D104 D(19,14,15,1) 26.7884 -DE/DX = 0.0 ! ! D105 D(19,14,15,10) -70.4422 -DE/DX = 0.0 ! ! D106 D(19,14,15,29) 161.714 -DE/DX = 0.0 ! ! D107 D(24,14,15,1) -90.8005 -DE/DX = 0.0 ! ! D108 D(24,14,15,10) 171.9689 -DE/DX = 0.0 ! ! D109 D(24,14,15,29) 44.1251 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852641 -0.798749 -0.825159 2 6 0 0.598566 0.710981 -0.675044 3 6 0 1.669693 1.693612 -0.442178 4 6 0 2.905461 0.944595 0.106504 5 6 0 2.502356 -0.224387 1.023180 6 6 0 1.747671 -1.348253 0.281529 7 1 0 3.507813 0.559239 -0.737747 8 1 0 3.402531 -0.644341 1.507346 9 1 0 1.152964 -1.930665 1.011036 10 6 0 -0.738143 0.587544 -0.628729 11 6 0 -1.960624 1.340527 -0.305586 12 6 0 -2.673155 0.614756 0.859548 13 6 0 -2.782531 -0.905561 0.639728 14 6 0 -1.410355 -1.579216 0.436937 15 6 0 -0.719253 -0.944364 -0.763412 16 1 0 -1.738558 2.388088 -0.026445 17 1 0 -2.116919 0.809098 1.796981 18 1 0 -3.294319 -1.365191 1.505299 19 1 0 -0.791956 -1.455170 1.347751 20 1 0 2.474393 -2.060542 -0.151561 21 1 0 1.862233 0.163680 1.839789 22 1 0 3.553943 1.648079 0.657896 23 1 0 1.335990 2.469056 0.276504 24 1 0 -1.533971 -2.666455 0.291176 25 1 0 -3.423191 -1.105173 -0.240548 26 1 0 -3.681662 1.043635 0.999545 27 1 0 -2.627901 1.388882 -1.190424 28 1 0 1.929529 2.232857 -1.374762 29 1 0 -1.138041 -1.327513 -1.708369 30 1 0 1.245792 -1.084180 -1.816312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538303 0.000000 3 C 2.650682 1.472108 0.000000 4 C 2.849792 2.446867 1.545704 0.000000 5 C 2.543188 2.717222 2.553297 1.539256 0.000000 6 C 1.525710 2.544783 3.127743 2.574542 1.543590 7 H 2.983574 2.913876 2.180102 1.106384 2.173908 8 H 3.459243 3.802887 3.502770 2.175812 1.105031 9 H 2.177852 3.182533 3.938810 3.486623 2.175405 10 C 2.119195 1.343194 2.656287 3.734153 3.726777 11 C 3.572242 2.661255 3.650004 4.899526 4.912511 12 C 4.155415 3.615022 4.660338 5.638867 5.245650 13 C 3.920685 3.971605 5.267686 6.005052 5.342383 14 C 2.706135 3.243034 4.579404 5.010497 4.181931 15 C 1.579831 2.117693 3.573397 4.178931 3.753536 16 H 4.184278 2.948816 3.503042 4.865003 5.090392 17 H 4.275403 3.673471 4.487162 5.300978 4.796306 18 H 4.790529 4.921274 6.147386 6.762323 5.927505 19 H 2.803056 3.273753 4.379314 4.579351 3.531665 20 H 2.162392 3.387345 3.850413 3.046845 2.179968 21 H 3.007906 2.867190 2.754113 2.168508 1.107793 22 H 3.934902 3.374780 2.182347 1.104288 2.178393 23 H 3.482218 2.130743 1.108682 2.194565 3.028625 24 H 3.229620 4.109546 5.459987 5.725586 4.774040 25 H 4.326477 4.434154 5.814750 6.661368 6.122490 26 H 5.223393 4.608173 5.580147 6.648122 6.312727 27 H 4.127144 3.336952 4.372876 5.700658 5.815686 28 H 3.263799 2.139433 1.108157 2.192307 3.480848 29 H 2.241086 2.870370 4.314372 4.980577 4.683026 30 H 1.103822 2.223511 3.127949 3.250792 3.221942 6 7 8 9 10 6 C 0.000000 7 H 2.788467 0.000000 8 H 2.176392 2.549536 0.000000 9 H 1.106824 3.847490 2.638466 0.000000 10 C 3.279505 4.247449 4.819288 3.550562 0.000000 11 C 4.617975 5.540846 5.999155 4.704107 1.471687 12 C 4.871469 6.384261 6.238504 4.597967 2.441307 13 C 4.565853 6.603900 6.251079 4.083727 2.831584 14 C 3.170272 5.490105 5.018330 2.650228 2.506465 15 C 2.709380 4.486598 4.715449 2.761639 1.537933 16 H 5.119461 5.601343 6.162705 5.299895 2.146051 17 H 4.678227 6.174534 5.714954 4.337758 2.798960 18 H 5.188407 7.416447 6.735535 4.510253 3.860219 19 H 2.756440 5.186054 4.275118 2.030317 2.842894 20 H 1.105915 2.876600 2.370451 1.764844 4.190518 21 H 2.174222 3.083519 1.770857 2.361393 3.610429 22 H 3.518846 1.770740 2.449424 4.323981 4.604578 23 H 3.839447 3.064786 3.934311 4.464368 2.943053 24 H 3.536513 6.073168 5.471478 2.877361 3.473914 25 H 5.202832 7.145368 7.061018 4.815505 3.197727 26 H 5.976147 7.412245 7.300200 5.676285 3.394643 27 H 5.366952 6.208075 6.912168 5.491880 2.128104 28 H 3.949775 2.386999 4.330652 4.861070 3.221815 29 H 3.505347 5.107436 5.605742 3.606613 2.234499 30 H 2.173144 2.996809 3.986438 2.952804 2.853247 11 12 13 14 15 11 C 0.000000 12 C 1.546603 0.000000 13 C 2.571781 1.540016 0.000000 14 C 3.062521 2.566472 1.542012 0.000000 15 C 2.640328 2.980367 2.495480 1.523646 0.000000 16 H 1.106624 2.191611 3.518776 4.007735 3.561929 17 H 2.174312 1.107225 2.173092 2.837780 3.403485 18 H 3.518374 2.173254 1.105623 2.176356 3.457617 19 H 3.451844 2.839339 2.183061 1.107874 2.173296 20 H 5.591098 5.888703 5.440163 3.958444 3.437963 21 H 4.538925 4.661983 4.915003 3.964280 3.829946 22 H 5.606544 6.315471 6.831714 5.925244 5.196256 23 H 3.532715 4.455515 5.336871 4.894554 4.117874 24 H 4.073581 3.519536 2.186581 1.103909 2.177503 25 H 2.850399 2.175068 1.106876 2.176054 2.758718 26 H 2.180249 1.104818 2.176528 3.514928 3.979451 27 H 1.109294 2.191735 2.939019 3.597266 3.044554 28 H 4.131909 5.366105 6.009271 5.382284 4.181450 29 H 3.124560 3.566957 2.897576 2.177119 1.102330 30 H 4.294485 5.040314 4.721380 3.518141 2.233730 16 17 18 19 20 16 H 0.000000 17 H 2.441567 0.000000 18 H 4.342088 2.489755 0.000000 19 H 4.189880 2.661624 2.508932 0.000000 20 H 6.128207 5.754285 6.042081 3.644646 0.000000 21 H 4.625636 4.031382 5.388818 3.147618 3.047520 22 H 5.387626 5.844662 7.529714 5.384505 3.946457 23 H 3.090499 4.121880 6.136054 4.590782 4.690039 24 H 5.068643 3.832329 2.503240 1.770352 4.078006 25 H 3.884159 3.085822 1.769802 3.093313 5.975127 26 H 2.576017 1.771817 2.491639 3.836102 6.989849 27 H 1.773186 3.085748 3.911004 4.231034 6.245892 28 H 3.911127 5.334864 6.966296 5.331050 4.497374 29 H 4.122521 4.220282 3.870222 3.078301 4.001333 30 H 4.915955 5.286607 5.632467 3.781712 2.287825 21 22 23 24 25 21 H 0.000000 22 H 2.542085 0.000000 23 H 2.834704 2.395575 0.000000 24 H 4.684236 6.681060 5.883058 0.000000 25 H 5.820094 7.554336 5.974300 2.507884 0.000000 26 H 5.675835 7.268842 5.266066 4.345013 2.494396 27 H 5.553792 6.457450 4.362463 4.453939 2.784790 28 H 3.823527 2.666906 1.770524 6.226912 6.409406 29 H 4.880033 6.038880 4.947170 2.438792 2.725040 30 H 3.912062 4.349081 4.124743 3.830429 4.927766 26 27 28 29 30 26 H 0.000000 27 H 2.454704 0.000000 28 H 6.207821 4.638581 0.000000 29 H 4.407397 3.141138 4.711424 0.000000 30 H 6.061061 4.638240 3.415435 2.398651 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 0.800973 -0.720094 -0.958686 2 6 0 0.700604 0.757409 -0.542408 3 6 0 1.857561 1.556957 -0.107348 4 6 0 2.981703 0.588915 0.326704 5 6 0 2.416981 -0.672436 1.004488 6 6 0 1.582457 -1.554608 0.051591 7 1 0 3.577605 0.295573 -0.558133 8 1 0 3.245254 -1.269821 1.426613 9 1 0 0.897525 -2.187749 0.647460 10 6 0 -0.642395 0.777652 -0.553180 11 6 0 -1.792203 1.592559 -0.129234 12 6 0 -2.628894 0.754706 0.865719 13 6 0 -2.887562 -0.680150 0.369806 14 6 0 -1.586121 -1.455682 0.082400 15 6 0 -0.778694 -0.698037 -0.964278 16 1 0 -1.473986 2.542085 0.341676 17 1 0 -2.098110 0.715386 1.836630 18 1 0 -3.483337 -1.226785 1.123890 19 1 0 -0.999777 -1.565912 1.015907 20 1 0 2.248998 -2.254791 -0.485544 21 1 0 1.785086 -0.367297 1.861695 22 1 0 3.675077 1.105910 1.013291 23 1 0 1.575233 2.224071 0.731952 24 1 0 -1.816719 -2.478779 -0.262149 25 1 0 -3.505345 -0.646757 -0.548019 26 1 0 -3.591973 1.261559 1.055988 27 1 0 -2.410140 1.872151 -1.007024 28 1 0 2.214432 2.221497 -0.919161 29 1 0 -1.192455 -0.857295 -1.973520 30 1 0 1.206179 -0.866194 -1.974996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7528153 0.7060883 0.5972450 ********************************************************************** 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 -- -1.11723 -1.05452 -1.00498 -0.96518 -0.93219 Alpha occ. eigenvalues -- -0.85949 -0.81638 -0.79894 -0.73465 -0.70514 Alpha occ. eigenvalues -- -0.68606 -0.60583 -0.60094 -0.59033 -0.55998 Alpha occ. eigenvalues -- -0.54443 -0.52412 -0.51727 -0.51039 -0.50765 Alpha occ. eigenvalues -- -0.47471 -0.46770 -0.46107 -0.45164 -0.44016 Alpha occ. eigenvalues -- -0.43522 -0.42684 -0.41807 -0.40633 -0.40129 Alpha occ. eigenvalues -- -0.38816 -0.37095 -0.32124 Alpha virt. eigenvalues -- 0.05847 0.13371 0.13697 0.15128 0.15693 Alpha virt. eigenvalues -- 0.15947 0.16255 0.16577 0.16976 0.17741 Alpha virt. eigenvalues -- 0.17993 0.18439 0.19276 0.19917 0.21048 Alpha virt. eigenvalues -- 0.21233 0.21428 0.21756 0.22348 0.22536 Alpha virt. eigenvalues -- 0.22612 0.22951 0.23134 0.23415 0.23844 Alpha virt. eigenvalues -- 0.23910 0.24151 0.24199 0.24294 0.24404 Alpha virt. eigenvalues -- 0.24575 0.25182 0.25380 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11723 -1.05452 -1.00498 -0.96518 -0.93219 1 1 C 1S 0.37158 0.13781 -0.21057 0.12728 0.11102 2 1PX -0.07598 0.08403 0.11675 0.02929 0.07198 3 1PY 0.08042 0.01090 -0.06752 -0.13514 -0.07402 4 1PZ 0.05438 0.04413 0.03034 0.04143 0.04294 5 2 C 1S 0.37787 0.14661 -0.16050 -0.26824 -0.10313 6 1PX -0.09071 0.12481 0.15930 0.02420 -0.09845 7 1PY -0.10219 -0.00468 0.10253 -0.11399 -0.07667 8 1PZ -0.00978 0.02221 0.06723 -0.02653 -0.02164 9 3 C 1S 0.15962 0.27123 0.20730 -0.31267 -0.33242 10 1PX -0.03629 0.02571 0.08275 0.04285 -0.01850 11 1PY -0.06273 -0.07321 -0.02926 0.00338 -0.00209 12 1PZ -0.00788 0.01102 0.04033 0.01430 0.00440 13 4 C 1S 0.13777 0.31745 0.33723 -0.09256 -0.14908 14 1PX -0.04844 -0.06556 -0.03308 0.03415 0.02960 15 1PY -0.01727 -0.02195 -0.01726 -0.10136 -0.12640 16 1PZ -0.00613 0.00058 0.01972 0.03640 0.04431 17 5 C 1S 0.15625 0.29733 0.29024 0.18362 0.21064 18 1PX -0.03078 -0.00793 0.02841 -0.03995 -0.04669 19 1PY 0.01074 0.03743 0.04873 -0.09081 -0.11148 20 1PZ -0.04412 -0.05794 -0.02625 -0.02291 -0.02075 21 6 C 1S 0.20881 0.22674 0.09363 0.32882 0.33603 22 1PX -0.03573 0.03535 0.07897 -0.00487 0.02938 23 1PY 0.06533 0.06437 0.01537 -0.00644 0.00312 24 1PZ -0.02192 0.01328 0.06789 0.01045 0.01873 25 7 H 1S 0.05850 0.13283 0.13897 -0.03236 -0.05810 26 8 H 1S 0.05232 0.11486 0.12624 0.08955 0.10559 27 9 H 1S 0.09136 0.07442 0.03364 0.16518 0.13939 28 10 C 1S 0.37913 -0.13749 -0.16580 -0.26712 0.10475 29 1PX 0.08675 0.12631 -0.15197 -0.02757 -0.09656 30 1PY -0.10635 0.00093 0.10655 -0.11312 0.08370 31 1PZ -0.00730 -0.02295 0.06577 -0.03053 0.03113 32 11 C 1S 0.16155 -0.26649 0.19856 -0.31376 0.34113 33 1PX 0.03743 0.02074 -0.07478 -0.04701 -0.00700 34 1PY -0.06329 0.06845 -0.02225 0.00327 0.00556 35 1PZ -0.00271 -0.02514 0.05785 0.00058 0.01756 36 12 C 1S 0.13928 -0.31175 0.33480 -0.10576 0.15809 37 1PX 0.03086 -0.02697 -0.00243 -0.04578 0.04681 38 1PY -0.02205 0.03322 -0.02809 -0.10058 0.12803 39 1PZ -0.03421 0.05392 -0.03131 0.02988 -0.03067 40 13 C 1S 0.15351 -0.30426 0.29375 0.17871 -0.21778 41 1PX 0.05276 -0.05243 0.00946 0.04476 -0.04597 42 1PY 0.01352 -0.04221 0.05529 -0.08695 0.11147 43 1PZ -0.01178 0.00086 0.02504 -0.01679 0.02515 44 14 C 1S 0.21790 -0.23233 0.09580 0.31901 -0.32467 45 1PX 0.03386 0.04829 -0.09432 -0.00713 0.04993 46 1PY 0.06473 -0.06277 0.01502 -0.00936 -0.00150 47 1PZ -0.03167 0.00451 0.05057 -0.00921 0.01107 48 15 C 1S 0.37606 -0.13420 -0.21032 0.13018 -0.11827 49 1PX 0.07437 0.08945 -0.12017 -0.03619 0.07922 50 1PY 0.07861 -0.01072 -0.06649 -0.13130 0.06645 51 1PZ 0.05737 -0.04327 0.02685 0.03994 -0.03628 52 16 H 1S 0.05659 -0.09472 0.08241 -0.14953 0.15766 53 17 H 1S 0.06028 -0.12742 0.13877 -0.04327 0.06540 54 18 H 1S 0.05221 -0.11698 0.12754 0.08567 -0.10621 55 19 H 1S 0.10129 -0.08518 0.04163 0.14601 -0.11917 56 20 H 1S 0.07371 0.09284 0.04555 0.14784 0.15701 57 21 H 1S 0.06938 0.12262 0.12098 0.07147 0.08267 58 22 H 1S 0.04548 0.12250 0.14692 -0.04439 -0.07459 59 23 H 1S 0.06030 0.10222 0.09012 -0.14184 -0.14409 60 24 H 1S 0.07575 -0.08502 0.03921 0.15277 -0.15463 61 25 H 1S 0.06422 -0.12823 0.12191 0.07358 -0.09358 62 26 H 1S 0.04577 -0.12130 0.14597 -0.04925 0.07856 63 27 H 1S 0.06072 -0.10940 0.08476 -0.12760 0.14782 64 28 H 1S 0.05537 0.10246 0.08337 -0.13889 -0.15495 65 29 H 1S 0.13005 -0.05880 -0.07657 0.05905 -0.05786 66 30 H 1S 0.12921 0.05854 -0.07964 0.05486 0.04929 6 7 8 9 10 O O O O O Eigenvalues -- -0.85949 -0.81638 -0.79894 -0.73465 -0.70514 1 1 C 1S 0.25667 -0.03087 -0.27997 -0.15998 -0.12202 2 1PX 0.12331 0.09263 0.03538 -0.13093 -0.08894 3 1PY -0.00311 -0.14504 0.11630 0.03066 -0.10836 4 1PZ 0.01782 0.06710 0.10158 0.04264 -0.04943 5 2 C 1S 0.18462 -0.03727 0.28064 0.02939 -0.19250 6 1PX 0.13613 0.13664 -0.13333 0.05054 0.01622 7 1PY -0.01904 0.14265 0.13347 0.06786 0.10262 8 1PZ -0.00751 0.06852 0.05992 0.05683 -0.00287 9 3 C 1S 0.16508 0.28042 -0.00801 0.13520 0.19212 10 1PX -0.10042 -0.05250 -0.20909 -0.10191 0.04664 11 1PY 0.00729 0.08815 0.01122 0.06877 0.17029 12 1PZ -0.06487 -0.02595 -0.02628 0.00660 0.01880 13 4 C 1S -0.24166 -0.19260 -0.26365 -0.20224 -0.10816 14 1PX -0.07475 -0.08362 -0.07754 -0.11098 -0.04819 15 1PY 0.07587 0.11835 -0.09928 -0.01273 0.08286 16 1PZ -0.08596 -0.07991 0.06235 0.06178 -0.00115 17 5 C 1S -0.24261 -0.18838 0.24516 0.18040 0.03737 18 1PX -0.10147 -0.11186 -0.05504 -0.05041 -0.03757 19 1PY -0.07477 -0.10645 -0.11220 -0.06356 -0.11369 20 1PZ -0.06037 -0.05092 0.07681 0.12452 0.03744 21 6 C 1S 0.19301 0.26998 0.04570 -0.06214 0.12397 22 1PX -0.07021 -0.05442 0.09673 0.01909 0.05854 23 1PY -0.00337 -0.09267 -0.00253 -0.00066 -0.11030 24 1PZ -0.11402 -0.03239 0.17682 0.16116 0.06498 25 7 H 1S -0.10196 -0.09235 -0.15747 -0.15731 -0.07703 26 8 H 1S -0.14252 -0.11142 0.13934 0.10894 0.04709 27 9 H 1S 0.07072 0.17181 0.04123 0.02404 0.07638 28 10 C 1S -0.19588 -0.03948 0.24323 -0.10729 0.06277 29 1PX 0.14292 -0.13198 0.16276 0.06863 -0.16878 30 1PY 0.00780 0.13635 0.10457 -0.13178 -0.09306 31 1PZ 0.00447 0.06412 0.04113 0.00842 -0.09897 32 11 C 1S -0.17927 0.25762 -0.06911 -0.17182 -0.03591 33 1PX -0.09916 0.04308 0.14169 -0.10803 0.00901 34 1PY -0.00098 0.07413 -0.01428 -0.06139 -0.08569 35 1PZ 0.08949 -0.04054 -0.06215 0.16726 -0.12234 36 12 C 1S 0.26996 -0.18405 -0.17004 0.31922 -0.08488 37 1PX -0.09885 0.10068 -0.00252 -0.01146 -0.06136 38 1PY -0.07615 0.10741 -0.11087 0.10199 -0.10612 39 1PZ 0.06363 -0.06038 -0.01373 0.15373 -0.11130 40 13 C 1S 0.22587 -0.18128 0.19595 -0.29154 0.16247 41 1PX -0.09876 0.10747 -0.02086 0.10665 -0.14006 42 1PY 0.08934 -0.10633 -0.09540 0.14881 0.07960 43 1PZ 0.08153 -0.05744 -0.00160 0.06811 -0.09863 44 14 C 1S -0.19180 0.26974 0.03749 0.07080 -0.28556 45 1PX -0.08358 0.06562 -0.12313 0.19653 -0.04935 46 1PY 0.00024 -0.08149 -0.00532 0.00137 0.17801 47 1PZ 0.08251 -0.00597 0.09637 -0.06332 -0.19326 48 15 C 1S -0.23115 -0.02921 -0.24910 0.20150 0.30807 49 1PX 0.12748 -0.09589 -0.05430 -0.04743 -0.09955 50 1PY -0.01102 -0.13547 0.10545 -0.06825 0.08027 51 1PZ -0.03277 0.07444 0.08248 0.02720 -0.18682 52 16 H 1S -0.07378 0.14978 -0.02922 -0.08383 -0.08942 53 17 H 1S 0.12743 -0.08588 -0.07993 0.22001 -0.11818 54 18 H 1S 0.13839 -0.10736 0.12154 -0.18411 0.05550 55 19 H 1S -0.06603 0.14936 0.02887 0.06658 -0.25261 56 20 H 1S 0.09539 0.14459 0.00456 -0.06958 0.10249 57 21 H 1S -0.11355 -0.08460 0.14589 0.14792 0.02835 58 22 H 1S -0.14591 -0.11414 -0.15173 -0.11516 -0.04483 59 23 H 1S 0.06088 0.15189 0.01925 0.10303 0.15052 60 24 H 1S -0.09121 0.15892 0.01705 0.01886 -0.18864 61 25 H 1S 0.09450 -0.08930 0.09168 -0.19893 0.17642 62 26 H 1S 0.15730 -0.11150 -0.10605 0.19597 -0.04852 63 27 H 1S -0.08710 0.12859 -0.05000 -0.13020 0.02793 64 28 H 1S 0.08321 0.15579 -0.02773 0.06306 0.15109 65 29 H 1S -0.11385 -0.01552 -0.15530 0.09222 0.26493 66 30 H 1S 0.13294 -0.01345 -0.18508 -0.12946 -0.03725 11 12 13 14 15 O O O O O Eigenvalues -- -0.68606 -0.60583 -0.60094 -0.59033 -0.55998 1 1 C 1S -0.23804 0.19572 0.03807 0.08764 -0.00549 2 1PX -0.02691 -0.04987 -0.10030 0.20726 0.10829 3 1PY -0.07966 -0.11772 -0.10055 -0.02805 -0.17181 4 1PZ 0.16125 0.02556 -0.25909 -0.26268 0.00004 5 2 C 1S -0.04694 -0.23832 -0.04128 -0.05786 0.04890 6 1PX -0.23690 -0.07383 -0.23203 0.08367 -0.03309 7 1PY 0.05409 -0.11997 0.13444 0.07031 0.14076 8 1PZ 0.05525 0.06159 -0.10783 -0.07424 0.19706 9 3 C 1S -0.04774 0.07413 0.01693 0.04540 -0.04830 10 1PX 0.12478 0.13280 0.01912 -0.02522 -0.20743 11 1PY 0.03606 0.18251 0.29006 0.06806 -0.13909 12 1PZ 0.04300 0.24606 0.00433 -0.15219 0.30571 13 4 C 1S 0.19530 -0.04668 -0.01779 -0.07862 0.05424 14 1PX 0.16230 -0.09319 0.21886 -0.00222 -0.11167 15 1PY 0.10963 0.17515 0.07243 -0.13355 -0.04513 16 1PZ -0.07610 0.22618 0.11247 -0.09540 0.22616 17 5 C 1S -0.23432 0.04109 0.02040 0.08020 -0.03568 18 1PX 0.00622 -0.12373 0.19411 0.16359 -0.02767 19 1PY -0.04412 0.12650 -0.11990 -0.08750 0.22792 20 1PZ -0.14149 0.22233 0.16953 -0.05504 -0.06309 21 6 C 1S 0.24368 -0.06894 -0.02253 -0.06766 0.04043 22 1PX -0.01882 -0.23818 0.04730 0.23983 -0.01888 23 1PY -0.20419 0.09140 -0.22865 0.05060 0.01974 24 1PZ 0.00913 -0.01412 -0.02768 -0.17407 -0.18072 25 7 H 1S 0.16292 -0.20584 0.00104 0.04241 -0.13095 26 8 H 1S -0.12423 -0.03205 0.19562 0.14040 -0.13503 27 9 H 1S 0.19666 0.03118 0.05263 -0.21538 -0.05823 28 10 C 1S 0.26021 0.06305 0.04593 0.12107 0.04872 29 1PX 0.04701 -0.15078 0.17698 -0.20102 0.03939 30 1PY -0.05162 -0.03549 0.14082 0.05755 0.16163 31 1PZ 0.04756 0.08793 -0.07371 0.02088 0.14538 32 11 C 1S -0.17798 0.01301 -0.01062 -0.04886 -0.03623 33 1PX 0.13125 0.11690 0.07915 0.19247 0.23589 34 1PY -0.17464 -0.10510 0.18680 -0.25991 0.00385 35 1PZ 0.04218 -0.00984 0.02819 0.02538 0.17140 36 12 C 1S 0.10034 -0.04499 0.01000 0.04309 0.01508 37 1PX 0.02946 0.12026 -0.08875 0.23467 0.08835 38 1PY -0.07822 -0.12638 0.06484 -0.14234 0.01130 39 1PZ 0.10158 -0.00296 0.18587 0.06301 0.14698 40 13 C 1S -0.05868 0.04997 -0.00873 -0.02738 0.00548 41 1PX 0.06374 0.05131 -0.11885 0.24589 -0.04126 42 1PY 0.08162 0.00881 -0.13279 0.03441 -0.04895 43 1PZ 0.08188 0.12077 0.14038 0.06585 -0.05742 44 14 C 1S -0.02271 -0.03734 0.02005 0.05172 -0.03352 45 1PX 0.07487 0.04913 -0.03092 -0.08089 -0.08529 46 1PY 0.07074 0.08929 -0.23210 0.10714 -0.03199 47 1PZ 0.06837 0.20364 0.07045 0.06853 -0.22809 48 15 C 1S -0.03063 -0.07983 -0.02767 -0.05675 0.05461 49 1PX -0.03773 0.18958 0.13911 -0.11095 -0.14388 50 1PY 0.13088 0.08303 -0.06254 0.07704 -0.16056 51 1PZ 0.14004 0.15528 -0.18064 -0.02414 -0.13978 52 16 H 1S -0.14096 -0.03389 0.12614 -0.12891 0.08363 53 17 H 1S 0.11171 0.01998 0.08460 0.13413 0.12267 54 18 H 1S -0.03922 0.05745 0.14804 -0.08433 0.00780 55 19 H 1S 0.05544 0.11157 0.05456 0.01146 -0.17471 56 20 H 1S 0.18192 -0.16288 0.11698 0.10327 0.06355 57 21 H 1S -0.18179 0.20480 0.00245 -0.07102 0.00643 58 22 H 1S 0.15694 0.08796 0.15483 -0.12176 0.06196 59 23 H 1S -0.00879 0.20969 0.12591 -0.02391 0.11519 60 24 H 1S -0.07374 -0.12268 0.14463 -0.04436 0.06708 61 25 H 1S -0.09267 -0.06486 -0.03872 -0.14179 0.04993 62 26 H 1S 0.01887 -0.13140 0.09894 -0.15588 -0.02560 63 27 H 1S -0.17574 -0.05194 -0.01697 -0.15454 -0.19815 64 28 H 1S -0.00269 0.01722 0.12632 0.11901 -0.28304 65 29 H 1S -0.10066 -0.18901 0.06834 0.00788 0.17349 66 30 H 1S -0.20302 0.07425 0.16299 0.26308 0.04397 16 17 18 19 20 O O O O O Eigenvalues -- -0.54443 -0.52412 -0.51727 -0.51039 -0.50765 1 1 C 1S -0.05075 0.04163 -0.04306 0.01180 0.08532 2 1PX -0.10227 -0.10529 -0.08794 -0.00396 -0.03809 3 1PY 0.04945 0.02875 -0.06102 -0.01534 -0.24789 4 1PZ 0.05809 0.09400 -0.01928 -0.12929 0.14206 5 2 C 1S -0.06801 0.03769 0.09408 0.15506 -0.06182 6 1PX 0.08535 0.00214 0.15137 0.14481 -0.02556 7 1PY -0.04720 -0.06306 0.14365 0.14268 0.15041 8 1PZ -0.02644 0.05494 0.08361 -0.06021 0.08577 9 3 C 1S 0.01242 -0.00658 -0.00228 -0.05558 -0.00052 10 1PX 0.13499 -0.04570 -0.29188 -0.08814 -0.07701 11 1PY -0.12479 0.12269 -0.12821 -0.21016 0.12343 12 1PZ -0.12868 -0.06873 0.08368 -0.25899 -0.20523 13 4 C 1S 0.01816 -0.03325 0.02055 0.03752 -0.02350 14 1PX -0.12086 0.19299 0.02055 0.15669 0.09998 15 1PY -0.01058 -0.00073 -0.13315 0.12962 -0.23165 16 1PZ -0.21927 -0.01606 0.12407 0.01878 -0.15170 17 5 C 1S 0.01841 -0.01072 -0.03349 -0.05949 0.05737 18 1PX -0.19198 0.16108 0.22820 -0.09243 0.09204 19 1PY -0.01656 -0.14225 0.06954 0.05064 0.02919 20 1PZ -0.08367 0.05955 -0.03285 0.33888 -0.02728 21 6 C 1S 0.01707 -0.01589 -0.01884 -0.01802 -0.04984 22 1PX -0.03605 -0.01974 0.02167 -0.31287 -0.18738 23 1PY 0.09278 -0.03995 -0.17175 -0.23099 0.20822 24 1PZ 0.18983 -0.00316 -0.10159 0.15457 -0.07859 25 7 H 1S 0.08514 0.06553 -0.02898 0.04271 0.15860 26 8 H 1S -0.11067 0.15617 0.07268 -0.00632 0.06070 27 9 H 1S 0.05702 0.00415 0.02328 0.29034 -0.04838 28 10 C 1S -0.02118 -0.18535 -0.12313 -0.02541 0.07907 29 1PX -0.08561 0.14854 0.00978 -0.03175 -0.06434 30 1PY 0.01929 -0.10412 -0.01021 0.17959 0.18876 31 1PZ -0.02098 0.15920 -0.03105 0.00860 0.14032 32 11 C 1S 0.04299 0.05253 0.03452 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58 59 60 V V V V V Eigenvalues -- 0.23134 0.23415 0.23844 0.23910 0.24151 1 1 C 1S 0.04048 -0.25149 0.01039 0.01113 0.15563 2 1PX -0.05885 -0.18186 -0.03085 0.01703 0.07732 3 1PY 0.03723 0.01279 0.01142 -0.02556 -0.05595 4 1PZ -0.02609 0.28950 -0.10755 -0.01609 -0.18859 5 2 C 1S -0.23222 0.02701 0.04001 -0.04278 0.02049 6 1PX 0.32324 0.01835 -0.05599 -0.06988 0.00760 7 1PY -0.02492 -0.00309 -0.00092 -0.06809 0.01916 8 1PZ -0.02584 -0.02717 0.01698 -0.02848 0.03708 9 3 C 1S 0.14057 -0.06067 0.05629 0.38342 -0.12564 10 1PX -0.07287 0.04086 -0.00245 -0.00440 -0.04554 11 1PY 0.18851 -0.03886 0.03731 0.18298 -0.01923 12 1PZ 0.17968 -0.04245 0.01064 0.01733 -0.01802 13 4 C 1S -0.04919 -0.08015 0.07142 -0.11831 0.34148 14 1PX -0.07518 -0.07872 0.06101 -0.00528 0.16911 15 1PY -0.05852 0.00433 -0.03502 -0.07620 0.03046 16 1PZ -0.09789 0.11372 -0.07028 -0.01414 -0.02382 17 5 C 1S -0.01236 -0.08734 0.00480 0.10608 -0.08385 18 1PX 0.09763 -0.03458 -0.04728 -0.03241 -0.04146 19 1PY -0.05176 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39 1PZ 0.01767 -0.02454 0.14566 0.00549 -0.06936 40 13 C 1S -0.03988 0.05192 -0.05674 0.17064 0.19470 41 1PX 0.03703 -0.02801 -0.02723 -0.07836 -0.07592 42 1PY 0.04357 -0.05966 0.05048 -0.02410 -0.03278 43 1PZ 0.05689 0.07970 -0.06101 -0.04373 0.02263 44 14 C 1S 0.02011 -0.06907 0.32207 -0.09400 -0.09891 45 1PX -0.04642 -0.01683 0.00705 0.02540 -0.00314 46 1PY -0.04379 0.08281 -0.20613 0.04280 0.00142 47 1PZ -0.06011 -0.15981 -0.03915 -0.00602 -0.07664 48 15 C 1S -0.12610 -0.25667 -0.24113 -0.02534 -0.13288 49 1PX -0.00154 0.13713 0.14069 -0.01332 0.04451 50 1PY -0.02900 0.02437 0.09434 -0.00613 0.02100 51 1PZ 0.09562 0.17576 0.22490 0.04309 0.20301 52 16 H 1S 0.38468 -0.04358 -0.07533 -0.27203 -0.01739 53 17 H 1S -0.02177 0.01484 -0.21924 0.08426 0.13279 54 18 H 1S 0.02602 -0.11706 0.09183 -0.12738 -0.17921 55 19 H 1S 0.04418 0.14358 -0.17707 0.05008 0.10470 56 20 H 1S 0.13132 -0.01907 -0.21851 0.07418 0.25499 57 21 H 1S 0.08575 0.08117 -0.08543 -0.12665 0.07031 58 22 H 1S 0.15657 0.02176 -0.02153 0.12430 -0.29067 59 23 H 1S -0.33315 0.09470 -0.05591 -0.33228 0.09366 60 24 H 1S -0.08170 0.05038 -0.37746 0.09768 0.03887 61 25 H 1S 0.07909 0.00755 -0.01716 -0.17322 -0.14852 62 26 H 1S 0.02283 -0.04780 -0.10279 0.15098 0.10660 63 27 H 1S 0.08447 0.03653 -0.10855 -0.31298 0.03347 64 28 H 1S -0.04166 0.01391 -0.04187 -0.30932 0.09518 65 29 H 1S 0.16225 0.35884 0.40920 0.05180 0.26977 66 30 H 1S -0.03287 0.45490 -0.08063 -0.03105 -0.28721 61 62 63 64 65 V V V V V Eigenvalues -- 0.24199 0.24294 0.24404 0.24575 0.25182 1 1 C 1S 0.13644 -0.05168 0.00724 0.12565 -0.01600 2 1PX 0.10190 0.01614 0.03239 0.03919 0.06320 3 1PY -0.05946 -0.03331 -0.01680 -0.02512 -0.03125 4 1PZ -0.14110 0.06108 -0.03900 -0.09194 -0.15364 5 2 C 1S 0.06972 -0.02225 0.02319 -0.01939 0.14910 6 1PX -0.06824 -0.02548 -0.02839 0.02214 -0.22844 7 1PY 0.04526 -0.06819 -0.00465 0.04829 -0.06883 8 1PZ 0.03109 -0.04314 0.01378 0.02191 0.00285 9 3 C 1S -0.08858 0.16626 0.00779 -0.00468 0.17821 10 1PX 0.06059 -0.06471 0.00981 0.07695 0.03034 11 1PY -0.08540 0.10889 0.00209 -0.00707 0.04535 12 1PZ -0.03225 0.00939 -0.01621 -0.06133 -0.02763 13 4 C 1S -0.23328 0.26018 -0.01268 -0.17397 -0.10388 14 1PX -0.13289 0.16244 -0.00790 -0.15438 -0.02622 15 1PY 0.04593 -0.04082 0.00093 -0.03587 -0.04630 16 1PZ 0.03433 -0.00181 0.01201 0.16611 0.01672 17 5 C 1S 0.24739 -0.17077 0.00637 -0.43393 -0.07244 18 1PX 0.08095 -0.08249 0.00634 0.08755 0.03566 19 1PY -0.06067 -0.03360 -0.01133 0.02055 0.06170 20 1PZ 0.06112 -0.07514 -0.00537 -0.31780 -0.02505 21 6 C 1S -0.27988 -0.10462 -0.04308 -0.01316 0.24278 22 1PX -0.09317 0.02449 -0.01896 -0.02073 -0.07022 23 1PY 0.14631 0.07483 0.03216 0.04979 -0.11835 24 1PZ 0.05018 0.00286 0.01155 0.15831 0.08522 25 7 H 1S 0.23677 -0.24411 0.01940 0.26697 0.08086 26 8 H 1S -0.25641 0.16213 -0.01269 0.29255 0.05485 27 9 H 1S 0.16870 0.09312 0.02602 -0.05064 -0.30367 28 10 C 1S -0.06373 -0.00728 -0.03010 0.00943 -0.15118 29 1PX -0.06883 0.03155 -0.01607 0.04662 -0.23131 30 1PY -0.02801 -0.00925 -0.01047 -0.04472 0.08477 31 1PZ -0.01928 0.01508 -0.03660 -0.01204 -0.01152 32 11 C 1S 0.00941 0.09018 0.12129 0.11206 -0.20360 33 1PX 0.04610 0.00313 0.00647 -0.00575 0.04546 34 1PY 0.03867 0.06466 0.06221 0.04100 -0.05089 35 1PZ -0.02883 -0.07681 0.10251 -0.03162 0.06632 36 12 C 1S 0.25321 0.30335 -0.28196 0.00902 0.03136 37 1PX -0.04911 -0.07560 -0.06887 0.00853 -0.01726 38 1PY 0.02620 -0.01044 -0.12114 -0.01479 0.04939 39 1PZ 0.12764 0.16139 -0.22481 0.03870 -0.04056 40 13 C 1S -0.10443 -0.24456 -0.40597 0.02061 0.02489 41 1PX 0.05461 0.14452 0.23715 -0.02967 0.05629 42 1PY -0.02956 -0.02546 0.12787 0.01047 -0.05098 43 1PZ -0.03446 -0.02985 0.15521 -0.03964 0.05645 44 14 C 1S -0.05256 -0.15417 0.06267 0.09857 -0.29603 45 1PX -0.02609 -0.05901 -0.13284 0.04350 -0.10373 46 1PY 0.03086 0.11630 -0.04220 -0.04204 0.06031 47 1PZ -0.01146 -0.00357 -0.06647 0.06148 -0.18006 48 15 C 1S -0.04468 0.07074 -0.03965 -0.02694 0.00569 49 1PX 0.02905 -0.02252 0.05986 -0.02599 0.07176 50 1PY 0.01280 -0.03936 0.00761 -0.00034 0.03698 51 1PZ 0.10166 -0.04142 0.07596 -0.00719 0.18861 52 16 H 1S -0.02810 -0.06069 -0.15883 -0.08144 0.11913 53 17 H 1S -0.23233 -0.28148 0.35389 -0.03255 0.00551 54 18 H 1S 0.09784 0.21479 0.29390 0.00416 -0.04655 55 19 H 1S 0.04143 0.12450 0.04383 -0.12833 0.38114 56 20 H 1S 0.32333 0.08690 0.05743 0.09707 -0.13015 57 21 H 1S -0.15409 0.12792 0.00251 0.50644 0.06399 58 22 H 1S 0.17231 -0.21600 0.00497 0.09346 0.08055 59 23 H 1S 0.12467 -0.16460 0.00776 0.04927 -0.10731 60 24 H 1S 0.04057 0.16332 -0.12238 -0.06380 0.14976 61 25 H 1S 0.06904 0.20377 0.45436 -0.04929 0.03663 62 26 H 1S -0.21116 -0.24987 0.17911 0.00451 -0.04430 63 27 H 1S -0.00740 -0.11199 -0.03098 -0.09619 0.18544 64 28 H 1S 0.05052 -0.11960 -0.01773 -0.05479 -0.14623 65 29 H 1S 0.12138 -0.09979 0.09557 0.01232 0.15106 66 30 H 1S -0.25240 0.07539 -0.04907 -0.17005 -0.11845 66 V Eigenvalues -- 0.25380 1 1 C 1S 0.10339 2 1PX -0.08381 3 1PY 0.13352 4 1PZ -0.04874 5 2 C 1S -0.18571 6 1PX 0.28006 7 1PY 0.13421 8 1PZ 0.05979 9 3 C 1S -0.24291 10 1PX 0.00653 11 1PY -0.07209 12 1PZ 0.01957 13 4 C 1S -0.00961 14 1PX -0.04905 15 1PY 0.05120 16 1PZ -0.03531 17 5 C 1S 0.03152 18 1PX 0.04235 19 1PY 0.03657 20 1PZ 0.03843 21 6 C 1S 0.22872 22 1PX -0.02257 23 1PY -0.14077 24 1PZ 0.01219 25 7 H 1S 0.01406 26 8 H 1S -0.03161 27 9 H 1S -0.23347 28 10 C 1S 0.17842 29 1PX 0.28316 30 1PY -0.14099 31 1PZ -0.05486 32 11 C 1S 0.26132 33 1PX -0.01261 34 1PY 0.06709 35 1PZ -0.06302 36 12 C 1S 0.02695 37 1PX -0.04589 38 1PY -0.03625 39 1PZ 0.06304 40 13 C 1S -0.01409 41 1PX 0.06486 42 1PY -0.03772 43 1PZ -0.01083 44 14 C 1S -0.24867 45 1PX -0.04389 46 1PY 0.10520 47 1PZ -0.08463 48 15 C 1S -0.11403 49 1PX -0.07899 50 1PY -0.12142 51 1PZ 0.07015 52 16 H 1S -0.16894 53 17 H 1S -0.04467 54 18 H 1S 0.01953 55 19 H 1S 0.25714 56 20 H 1S -0.17662 57 21 H 1S -0.03142 58 22 H 1S 0.02161 59 23 H 1S 0.16341 60 24 H 1S 0.18536 61 25 H 1S 0.02822 62 26 H 1S -0.03395 63 27 H 1S -0.20444 64 28 H 1S 0.17711 65 29 H 1S 0.08117 66 30 H 1S -0.05699 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10260 2 1PX 0.01333 0.97363 3 1PY -0.02244 0.01584 0.98666 4 1PZ -0.04532 -0.03483 0.01499 1.05204 5 2 C 1S 0.19615 0.05551 0.44370 0.12281 1.10808 6 1PX 0.09698 0.06015 0.16785 0.04638 0.02259 7 1PY -0.38271 -0.05078 -0.64722 -0.21847 0.01496 8 1PZ -0.11745 -0.00398 -0.24362 0.05914 -0.01393 9 3 C 1S -0.00544 -0.01259 -0.01927 -0.00244 0.26068 10 1PX 0.00346 0.01929 0.02983 0.01000 -0.41616 11 1PY 0.01630 0.00476 0.03903 0.00802 -0.29096 12 1PZ 0.01236 0.00557 0.02572 0.00183 -0.16368 13 4 C 1S -0.02624 -0.01047 -0.01412 -0.01850 -0.00524 14 1PX 0.02054 0.00289 0.02305 0.02124 0.00668 15 1PY 0.00277 0.00609 -0.03602 0.00733 0.00183 16 1PZ 0.00091 -0.00996 0.01395 -0.00870 0.00859 17 5 C 1S -0.00363 0.00144 -0.00463 -0.00453 -0.02931 18 1PX 0.00953 0.00274 -0.01511 0.01278 0.00528 19 1PY -0.00559 0.00341 0.00591 0.00919 -0.00108 20 1PZ 0.00553 -0.00432 -0.01487 0.00665 0.02509 21 6 C 1S 0.21642 0.20106 -0.23719 0.30295 -0.00080 22 1PX -0.24581 -0.09804 0.24509 -0.27463 0.00071 23 1PY 0.26689 0.22241 -0.16468 0.30921 -0.00801 24 1PZ -0.29078 -0.24110 0.29997 -0.27933 0.00120 25 7 H 1S 0.00170 0.00661 0.00521 0.00078 0.00165 26 8 H 1S 0.03461 0.02236 -0.03098 0.03948 0.01138 27 9 H 1S 0.00526 -0.01256 -0.00545 -0.00727 0.01765 28 10 C 1S -0.02357 0.00207 -0.01664 -0.00690 0.32037 29 1PX 0.00210 -0.01675 0.00087 -0.00144 0.50677 30 1PY -0.00786 0.00973 -0.02874 0.00424 0.10834 31 1PZ 0.01390 0.01344 0.00881 -0.01733 0.01120 32 11 C 1S 0.03129 -0.02057 0.03346 0.00990 -0.00563 33 1PX 0.04445 -0.02713 0.04840 0.01590 -0.02584 34 1PY -0.02605 0.01642 -0.02674 -0.00762 -0.00268 35 1PZ -0.01890 0.01405 -0.01406 -0.00771 -0.00100 36 12 C 1S 0.00104 -0.00705 -0.00448 0.00140 0.01589 37 1PX -0.00423 -0.00005 -0.00553 0.00007 0.01823 38 1PY -0.00218 0.00130 -0.00241 0.00117 0.01186 39 1PZ 0.00069 0.00596 0.00601 -0.00100 -0.02274 40 13 C 1S 0.01887 -0.03583 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H 1S 0.00129 -0.00624 -0.00614 -0.00203 -0.00393 61 25 H 1S 0.00204 -0.00469 -0.00073 0.00033 -0.00061 62 26 H 1S 0.00772 -0.00692 0.00537 0.00157 -0.00640 63 27 H 1S 0.00047 -0.00134 -0.00300 -0.00363 0.02477 64 28 H 1S 0.00685 0.00309 0.01736 0.01056 0.00004 65 29 H 1S -0.01084 0.02015 0.01848 -0.00386 0.02715 66 30 H 1S 0.53664 0.30205 -0.11456 -0.75852 -0.00115 6 7 8 9 10 6 1PX 0.95917 7 1PY -0.01143 0.96279 8 1PZ -0.02408 -0.00701 1.01613 9 3 C 1S 0.31647 0.23951 0.11768 1.07752 10 1PX -0.35900 -0.36475 -0.16959 0.01962 1.01093 11 1PY -0.31811 -0.13295 -0.12871 0.05223 -0.00023 12 1PZ -0.17827 -0.15344 0.08572 0.00758 -0.05450 13 4 C 1S 0.00559 0.00008 0.00465 0.19730 0.30864 14 1PX -0.00908 0.02662 -0.01076 -0.33230 -0.36716 15 1PY -0.00413 0.00287 0.00065 0.26157 0.37168 16 1PZ 0.00113 0.01263 -0.00372 -0.11875 -0.15800 17 5 C 1S -0.01585 0.01347 0.00404 -0.00369 0.00259 18 1PX -0.00394 -0.02185 -0.01969 0.01310 0.01566 19 1PY -0.00749 -0.03707 -0.00765 -0.00998 -0.01420 20 1PZ 0.01332 -0.01929 -0.00885 -0.00459 0.00803 21 6 C 1S -0.00229 0.00105 0.00008 -0.00728 -0.00367 22 1PX 0.00665 -0.00584 -0.00672 -0.00439 0.00052 23 1PY -0.00149 0.00993 0.02493 -0.00837 -0.00649 24 1PZ 0.00672 -0.00977 -0.00133 -0.00352 -0.00180 25 7 H 1S 0.00227 0.00205 0.00460 -0.00158 -0.00961 26 8 H 1S 0.00712 -0.00635 0.00299 0.03733 0.04118 27 9 H 1S 0.00604 -0.02703 -0.01476 0.00245 0.00163 28 10 C 1S -0.50407 0.12376 -0.00062 -0.00680 0.02331 29 1PX -0.56277 0.10394 0.04861 -0.02457 0.04398 30 1PY -0.07850 0.20901 -0.26362 -0.01990 0.01681 31 1PZ -0.07703 -0.25768 0.86023 -0.00047 0.01176 32 11 C 1S 0.02229 -0.02106 0.00344 -0.00024 -0.00246 33 1PX 0.04605 -0.01914 -0.00981 0.00271 -0.00532 34 1PY -0.01906 0.01120 0.00939 -0.00626 0.00797 35 1PZ -0.00359 0.02495 -0.05174 -0.00442 0.00414 36 12 C 1S -0.01431 0.02017 -0.04545 -0.00116 0.00135 37 1PX -0.01481 0.02387 -0.05753 -0.00175 0.00164 38 1PY -0.01133 0.01903 -0.04320 -0.00097 0.00134 39 1PZ 0.02086 -0.02489 0.05300 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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 0.869256 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.878353 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.857818 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.858913 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.873389 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873659 Mulliken charges: 1 1 C -0.114928 2 C -0.046170 3 C -0.258346 4 C -0.239749 5 C -0.245226 6 C -0.265921 7 H 0.131585 8 H 0.120476 9 H 0.134329 10 C -0.060568 11 C -0.253056 12 C -0.239911 13 C -0.248454 14 C -0.264823 15 C -0.118225 16 H 0.135877 17 H 0.132599 18 H 0.122619 19 H 0.140010 20 H 0.126874 21 H 0.133997 22 H 0.121913 23 H 0.140619 24 H 0.125866 25 H 0.130744 26 H 0.121647 27 H 0.142182 28 H 0.141087 29 H 0.126611 30 H 0.126341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011413 2 C -0.046170 3 C 0.023360 4 C 0.013749 5 C 0.009247 6 C -0.004718 10 C -0.060568 11 C 0.025003 12 C 0.014335 13 C 0.004909 14 C 0.001053 15 C 0.008386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0149 Y= -0.0705 Z= 0.5830 Tot= 0.5874 N-N= 4.195709480900D+02 E-N=-7.552268106006D+02 KE=-4.370026353219D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117227 -1.182434 2 O -1.054517 -1.124076 3 O -1.004977 -1.063079 4 O -0.965178 -1.034823 5 O -0.932189 -1.001088 6 O -0.859486 -0.922266 7 O -0.816376 -0.872618 8 O -0.798941 -0.852343 9 O -0.734648 -0.798590 10 O -0.705139 -0.770707 11 O -0.686058 -0.749442 12 O -0.605827 -0.653409 13 O -0.600939 -0.633006 14 O -0.590333 -0.636847 15 O -0.559979 -0.600964 16 O -0.544426 -0.592761 17 O -0.524119 -0.571595 18 O -0.517266 -0.559714 19 O -0.510393 -0.558290 20 O -0.507650 -0.534294 21 O -0.474712 -0.509939 22 O -0.467697 -0.515966 23 O -0.461068 -0.502851 24 O -0.451642 -0.478874 25 O -0.440156 -0.490182 26 O -0.435217 -0.493861 27 O -0.426840 -0.482025 28 O -0.418072 -0.477949 29 O -0.406333 -0.473877 30 O -0.401285 -0.454563 31 O -0.388159 -0.434789 32 O -0.370948 -0.419091 33 O -0.321244 -0.403818 34 V 0.058472 -0.304670 35 V 0.133713 -0.246620 36 V 0.136972 -0.244537 37 V 0.151284 -0.220990 38 V 0.156933 -0.222557 39 V 0.159470 -0.206721 40 V 0.162554 -0.226609 41 V 0.165769 -0.232854 42 V 0.169759 -0.220799 43 V 0.177408 -0.234625 44 V 0.179930 -0.220818 45 V 0.184388 -0.244490 46 V 0.192760 -0.243803 47 V 0.199169 -0.236894 48 V 0.210485 -0.274880 49 V 0.212330 -0.258785 50 V 0.214275 -0.262663 51 V 0.217563 -0.257775 52 V 0.223484 -0.254205 53 V 0.225360 -0.253727 54 V 0.226119 -0.252992 55 V 0.229508 -0.254480 56 V 0.231341 -0.246436 57 V 0.234151 -0.269010 58 V 0.238435 -0.275358 59 V 0.239101 -0.280428 60 V 0.241508 -0.273953 61 V 0.241989 -0.273637 62 V 0.242943 -0.269482 63 V 0.244042 -0.263056 64 V 0.245754 -0.264566 65 V 0.251821 -0.250741 66 V 0.253802 -0.234740 Total kinetic energy from orbitals=-4.370026353219D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C12H18|TW2115|16-Nov-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.8526407515,-0.7987494052,-0.8251 591443|C,0.5985655923,0.710981132,-0.6750438847|C,1.6696927594,1.69361 19868,-0.442178394|C,2.9054605588,0.9445950071,0.1065039547|C,2.502355 5712,-0.2243874019,1.0231797013|C,1.7476708078,-1.348253266,0.28152890 54|H,3.5078125475,0.5592392443,-0.7377469158|H,3.4025311355,-0.6443413 36,1.5073458095|H,1.1529639983,-1.9306648933,1.0110359649|C,-0.7381428 596,0.5875440529,-0.6287289619|C,-1.9606239073,1.3405266383,-0.3055864 942|C,-2.6731549668,0.6147564423,0.8595482137|C,-2.7825308505,-0.90556 08417,0.6397276389|C,-1.4103551656,-1.5792163883,0.4369372162|C,-0.719 2527992,-0.944364048,-0.7634118509|H,-1.7385581316,2.3880875837,-0.026 4449058|H,-2.1169185786,0.8090976638,1.7969809056|H,-3.2943193986,-1.3 651909249,1.5052990464|H,-0.7919560253,-1.4551701159,1.3477505211|H,2. 4743933153,-2.0605424551,-0.1515606029|H,1.8622328708,0.1636803388,1.8 397890581|H,3.5539434287,1.6480786156,0.6578961651|H,1.3359904178,2.46 90559279,0.2765039847|H,-1.5339710571,-2.6664551781,0.2911762013|H,-3. 4231906832,-1.1051726415,-0.2405476059|H,-3.6816624519,1.0436354722,0. 9995449975|H,-2.6279006066,1.3888815032,-1.1904236427|H,1.9295285243,2 .2328568223,-1.3747618395|H,-1.1380411927,-1.327513277,-1.7083686451|H ,1.2457923955,-1.0841802583,-1.8163123968||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0083704|RMSD=7.879e-009|RMSF=8.056e-006|Dipole=0.003078,0 .0140643,0.2306494|PG=C01 [X(C12H18)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:20:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\product irc Pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8526407515,-0.7987494052,-0.8251591443 C,0,0.5985655923,0.710981132,-0.6750438847 C,0,1.6696927594,1.6936119868,-0.442178394 C,0,2.9054605588,0.9445950071,0.1065039547 C,0,2.5023555712,-0.2243874019,1.0231797013 C,0,1.7476708078,-1.348253266,0.2815289054 H,0,3.5078125475,0.5592392443,-0.7377469158 H,0,3.4025311355,-0.644341336,1.5073458095 H,0,1.1529639983,-1.9306648933,1.0110359649 C,0,-0.7381428596,0.5875440529,-0.6287289619 C,0,-1.9606239073,1.3405266383,-0.3055864942 C,0,-2.6731549668,0.6147564423,0.8595482137 C,0,-2.7825308505,-0.9055608417,0.6397276389 C,0,-1.4103551656,-1.5792163883,0.4369372162 C,0,-0.7192527992,-0.944364048,-0.7634118509 H,0,-1.7385581316,2.3880875837,-0.0264449058 H,0,-2.1169185786,0.8090976638,1.7969809056 H,0,-3.2943193986,-1.3651909249,1.5052990464 H,0,-0.7919560253,-1.4551701159,1.3477505211 H,0,2.4743933153,-2.0605424551,-0.1515606029 H,0,1.8622328708,0.1636803388,1.8397890581 H,0,3.5539434287,1.6480786156,0.6578961651 H,0,1.3359904178,2.4690559279,0.2765039847 H,0,-1.5339710571,-2.6664551781,0.2911762013 H,0,-3.4231906832,-1.1051726415,-0.2405476059 H,0,-3.6816624519,1.0436354722,0.9995449975 H,0,-2.6279006066,1.3888815032,-1.1904236427 H,0,1.9295285243,2.2328568223,-1.3747618395 H,0,-1.1380411927,-1.327513277,-1.7083686451 H,0,1.2457923955,-1.0841802583,-1.8163123968 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5383 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5257 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.5798 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.1038 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4721 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.3432 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5457 calculate D2E/DX2 analytically ! ! R8 R(3,23) 1.1087 calculate D2E/DX2 analytically ! ! R9 R(3,28) 1.1082 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5393 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.1064 calculate D2E/DX2 analytically ! ! R12 R(4,22) 1.1043 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5436 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.105 calculate D2E/DX2 analytically ! ! R15 R(5,21) 1.1078 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.1068 calculate D2E/DX2 analytically ! ! R17 R(6,20) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.4717 calculate D2E/DX2 analytically ! ! R19 R(10,15) 1.5379 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.5466 calculate D2E/DX2 analytically ! ! R21 R(11,16) 1.1066 calculate D2E/DX2 analytically ! ! R22 R(11,27) 1.1093 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.54 calculate D2E/DX2 analytically ! ! R24 R(12,17) 1.1072 calculate D2E/DX2 analytically ! ! R25 R(12,26) 1.1048 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.542 calculate D2E/DX2 analytically ! ! R27 R(13,18) 1.1056 calculate D2E/DX2 analytically ! ! R28 R(13,25) 1.1069 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.5236 calculate D2E/DX2 analytically ! ! R30 R(14,19) 1.1079 calculate D2E/DX2 analytically ! ! R31 R(14,24) 1.1039 calculate D2E/DX2 analytically ! ! R32 R(15,29) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.3077 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 85.5441 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 113.5928 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 121.4757 calculate D2E/DX2 analytically ! ! A5 A(6,1,30) 110.4412 calculate D2E/DX2 analytically ! ! A6 A(15,1,30) 111.4473 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.3917 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 94.4473 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 141.2595 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.3253 calculate D2E/DX2 analytically ! ! A11 A(2,3,23) 110.512 calculate D2E/DX2 analytically ! ! A12 A(2,3,28) 111.2415 calculate D2E/DX2 analytically ! ! A13 A(4,3,23) 110.4544 calculate D2E/DX2 analytically ! ! A14 A(4,3,28) 110.3085 calculate D2E/DX2 analytically ! ! A15 A(23,3,28) 106.0067 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.718 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 109.4617 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 109.7572 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.4203 calculate D2E/DX2 analytically ! ! A20 A(5,4,22) 109.891 calculate D2E/DX2 analytically ! ! A21 A(7,4,22) 106.4506 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 113.2563 calculate D2E/DX2 analytically ! ! A23 A(4,5,8) 109.6464 calculate D2E/DX2 analytically ! ! A24 A(4,5,21) 108.9221 calculate D2E/DX2 analytically ! ! A25 A(6,5,8) 109.396 calculate D2E/DX2 analytically ! ! A26 A(6,5,21) 109.0698 calculate D2E/DX2 analytically ! ! A27 A(8,5,21) 106.3118 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.9068 calculate D2E/DX2 analytically ! ! A29 A(1,6,9) 110.6341 calculate D2E/DX2 analytically ! ! A30 A(1,6,20) 109.4753 calculate D2E/DX2 analytically ! ! A31 A(5,6,9) 109.2166 calculate D2E/DX2 analytically ! ! A32 A(5,6,20) 109.6224 calculate D2E/DX2 analytically ! ! A33 A(9,6,20) 105.7999 calculate D2E/DX2 analytically ! ! A34 A(2,10,11) 141.9253 calculate D2E/DX2 analytically ! ! A35 A(2,10,15) 94.3756 calculate D2E/DX2 analytically ! ! A36 A(11,10,15) 122.6206 calculate D2E/DX2 analytically ! ! A37 A(10,11,12) 107.9394 calculate D2E/DX2 analytically ! ! A38 A(10,11,16) 111.9029 calculate D2E/DX2 analytically ! ! A39 A(10,11,27) 110.2937 calculate D2E/DX2 analytically ! ! A40 A(12,11,16) 110.282 calculate D2E/DX2 analytically ! ! A41 A(12,11,27) 110.1355 calculate D2E/DX2 analytically ! ! A42 A(16,11,27) 106.2991 calculate D2E/DX2 analytically ! ! A43 A(11,12,13) 112.8583 calculate D2E/DX2 analytically ! ! A44 A(11,12,17) 108.9058 calculate D2E/DX2 analytically ! ! A45 A(11,12,26) 109.5021 calculate D2E/DX2 analytically ! ! A46 A(13,12,17) 109.257 calculate D2E/DX2 analytically ! ! A47 A(13,12,26) 109.6626 calculate D2E/DX2 analytically ! ! A48 A(17,12,26) 106.4488 calculate D2E/DX2 analytically ! ! A49 A(12,13,14) 112.7587 calculate D2E/DX2 analytically ! ! A50 A(12,13,18) 109.3617 calculate D2E/DX2 analytically ! ! A51 A(12,13,25) 109.4301 calculate D2E/DX2 analytically ! ! A52 A(14,13,18) 109.4665 calculate D2E/DX2 analytically ! ! A53 A(14,13,25) 109.3708 calculate D2E/DX2 analytically ! ! A54 A(18,13,25) 106.2432 calculate D2E/DX2 analytically ! ! A55 A(13,14,15) 108.978 calculate D2E/DX2 analytically ! ! A56 A(13,14,19) 109.857 calculate D2E/DX2 analytically ! ! A57 A(13,14,24) 110.3643 calculate D2E/DX2 analytically ! ! A58 A(15,14,19) 110.3556 calculate D2E/DX2 analytically ! ! A59 A(15,14,24) 110.9249 calculate D2E/DX2 analytically ! ! A60 A(19,14,24) 106.34 calculate D2E/DX2 analytically ! ! A61 A(1,15,10) 85.6318 calculate D2E/DX2 analytically ! ! A62 A(1,15,14) 121.3659 calculate D2E/DX2 analytically ! ! A63 A(1,15,29) 112.1192 calculate D2E/DX2 analytically ! ! A64 A(10,15,14) 109.9056 calculate D2E/DX2 analytically ! ! A65 A(10,15,29) 114.6217 calculate D2E/DX2 analytically ! ! A66 A(14,15,29) 110.9894 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 48.6735 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) -122.549 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 170.9574 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,10) -0.2651 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,3) -77.5629 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,10) 111.2146 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -16.6613 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,9) 105.378 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,20) -138.4057 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,5) -115.4459 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,9) 6.5933 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,20) 122.8096 calculate D2E/DX2 analytically ! ! D13 D(30,1,6,5) 111.2617 calculate D2E/DX2 analytically ! ! D14 D(30,1,6,9) -126.699 calculate D2E/DX2 analytically ! ! D15 D(30,1,6,20) -10.4827 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,10) 0.2315 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,14) -110.4602 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,29) 115.0652 calculate D2E/DX2 analytically ! ! D19 D(6,1,15,10) 113.729 calculate D2E/DX2 analytically ! ! D20 D(6,1,15,14) 3.0373 calculate D2E/DX2 analytically ! ! D21 D(6,1,15,29) -131.4373 calculate D2E/DX2 analytically ! ! D22 D(30,1,15,10) -113.3904 calculate D2E/DX2 analytically ! ! D23 D(30,1,15,14) 135.9179 calculate D2E/DX2 analytically ! ! D24 D(30,1,15,29) 1.4433 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -19.7362 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,23) -140.865 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,28) 101.6639 calculate D2E/DX2 analytically ! ! D28 D(10,2,3,4) 146.1935 calculate D2E/DX2 analytically ! ! D29 D(10,2,3,23) 25.0647 calculate D2E/DX2 analytically ! ! D30 D(10,2,3,28) -92.4065 calculate D2E/DX2 analytically ! ! D31 D(1,2,10,11) 167.2728 calculate D2E/DX2 analytically ! ! D32 D(1,2,10,15) 0.2723 calculate D2E/DX2 analytically ! ! D33 D(3,2,10,11) -0.98 calculate D2E/DX2 analytically ! ! D34 D(3,2,10,15) -167.9804 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,5) -35.3151 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,7) 86.0398 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,22) -157.4693 calculate D2E/DX2 analytically ! ! D38 D(23,3,4,5) 85.8493 calculate D2E/DX2 analytically ! ! D39 D(23,3,4,7) -152.7958 calculate D2E/DX2 analytically ! ! D40 D(23,3,4,22) -36.3048 calculate D2E/DX2 analytically ! ! D41 D(28,3,4,5) -157.2885 calculate D2E/DX2 analytically ! ! D42 D(28,3,4,7) -35.9336 calculate D2E/DX2 analytically ! ! D43 D(28,3,4,22) 80.5573 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) 65.443 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,8) -172.0616 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,21) -56.108 calculate D2E/DX2 analytically ! ! D47 D(7,4,5,6) -55.9359 calculate D2E/DX2 analytically ! ! D48 D(7,4,5,8) 66.5595 calculate D2E/DX2 analytically ! ! D49 D(7,4,5,21) -177.4868 calculate D2E/DX2 analytically ! ! D50 D(22,4,5,6) -172.4797 calculate D2E/DX2 analytically ! ! D51 D(22,4,5,8) -49.9843 calculate D2E/DX2 analytically ! ! D52 D(22,4,5,21) 65.9694 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -34.8903 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,9) -157.7379 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,20) 86.7696 calculate D2E/DX2 analytically ! ! D56 D(8,5,6,1) -157.5247 calculate D2E/DX2 analytically ! ! D57 D(8,5,6,9) 79.6276 calculate D2E/DX2 analytically ! ! D58 D(8,5,6,20) -35.8649 calculate D2E/DX2 analytically ! ! D59 D(21,5,6,1) 86.5777 calculate D2E/DX2 analytically ! ! D60 D(21,5,6,9) -36.2699 calculate D2E/DX2 analytically ! ! D61 D(21,5,6,20) -151.7624 calculate D2E/DX2 analytically ! ! D62 D(2,10,11,12) -119.0753 calculate D2E/DX2 analytically ! ! D63 D(2,10,11,16) 2.4495 calculate D2E/DX2 analytically ! ! D64 D(2,10,11,27) 120.5603 calculate D2E/DX2 analytically ! ! D65 D(15,10,11,12) 45.4809 calculate D2E/DX2 analytically ! ! D66 D(15,10,11,16) 167.0057 calculate D2E/DX2 analytically ! ! D67 D(15,10,11,27) -74.8834 calculate D2E/DX2 analytically ! ! D68 D(2,10,15,1) -0.2651 calculate D2E/DX2 analytically ! ! D69 D(2,10,15,14) 121.5734 calculate D2E/DX2 analytically ! ! D70 D(2,10,15,29) -112.6232 calculate D2E/DX2 analytically ! ! D71 D(11,10,15,1) -170.7854 calculate D2E/DX2 analytically ! ! D72 D(11,10,15,14) -48.9468 calculate D2E/DX2 analytically ! ! D73 D(11,10,15,29) 76.8566 calculate D2E/DX2 analytically ! ! D74 D(10,11,12,13) -47.0708 calculate D2E/DX2 analytically ! ! D75 D(10,11,12,17) 74.4428 calculate D2E/DX2 analytically ! ! D76 D(10,11,12,26) -169.5287 calculate D2E/DX2 analytically ! ! D77 D(16,11,12,13) -169.5952 calculate D2E/DX2 analytically ! ! D78 D(16,11,12,17) -48.0816 calculate D2E/DX2 analytically ! ! D79 D(16,11,12,26) 67.9469 calculate D2E/DX2 analytically ! ! D80 D(27,11,12,13) 73.3928 calculate D2E/DX2 analytically ! ! D81 D(27,11,12,17) -165.0936 calculate D2E/DX2 analytically ! ! D82 D(27,11,12,26) -49.0651 calculate D2E/DX2 analytically ! ! D83 D(11,12,13,14) 57.6799 calculate D2E/DX2 analytically ! ! D84 D(11,12,13,18) 179.7175 calculate D2E/DX2 analytically ! ! D85 D(11,12,13,25) -64.2842 calculate D2E/DX2 analytically ! ! D86 D(17,12,13,14) -63.6348 calculate D2E/DX2 analytically ! ! D87 D(17,12,13,18) 58.4028 calculate D2E/DX2 analytically ! ! D88 D(17,12,13,25) 174.4011 calculate D2E/DX2 analytically ! ! D89 D(26,12,13,14) -179.9521 calculate D2E/DX2 analytically ! ! D90 D(26,12,13,18) -57.9145 calculate D2E/DX2 analytically ! ! D91 D(26,12,13,25) 58.0838 calculate D2E/DX2 analytically ! ! D92 D(12,13,14,15) -58.4015 calculate D2E/DX2 analytically ! ! D93 D(12,13,14,19) 62.6153 calculate D2E/DX2 analytically ! ! D94 D(12,13,14,24) 179.5591 calculate D2E/DX2 analytically ! ! D95 D(18,13,14,15) 179.6199 calculate D2E/DX2 analytically ! ! D96 D(18,13,14,19) -59.3632 calculate D2E/DX2 analytically ! ! D97 D(18,13,14,24) 57.5806 calculate D2E/DX2 analytically ! ! D98 D(25,13,14,15) 63.5961 calculate D2E/DX2 analytically ! ! D99 D(25,13,14,19) -175.3871 calculate D2E/DX2 analytically ! ! D100 D(25,13,14,24) -58.4433 calculate D2E/DX2 analytically ! ! D101 D(13,14,15,1) 147.4999 calculate D2E/DX2 analytically ! ! D102 D(13,14,15,10) 50.2692 calculate D2E/DX2 analytically ! ! D103 D(13,14,15,29) -77.5745 calculate D2E/DX2 analytically ! ! D104 D(19,14,15,1) 26.7884 calculate D2E/DX2 analytically ! ! D105 D(19,14,15,10) -70.4422 calculate D2E/DX2 analytically ! ! D106 D(19,14,15,29) 161.714 calculate D2E/DX2 analytically ! ! D107 D(24,14,15,1) -90.8005 calculate D2E/DX2 analytically ! ! D108 D(24,14,15,10) 171.9689 calculate D2E/DX2 analytically ! ! D109 D(24,14,15,29) 44.1251 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852641 -0.798749 -0.825159 2 6 0 0.598566 0.710981 -0.675044 3 6 0 1.669693 1.693612 -0.442178 4 6 0 2.905461 0.944595 0.106504 5 6 0 2.502356 -0.224387 1.023180 6 6 0 1.747671 -1.348253 0.281529 7 1 0 3.507813 0.559239 -0.737747 8 1 0 3.402531 -0.644341 1.507346 9 1 0 1.152964 -1.930665 1.011036 10 6 0 -0.738143 0.587544 -0.628729 11 6 0 -1.960624 1.340527 -0.305586 12 6 0 -2.673155 0.614756 0.859548 13 6 0 -2.782531 -0.905561 0.639728 14 6 0 -1.410355 -1.579216 0.436937 15 6 0 -0.719253 -0.944364 -0.763412 16 1 0 -1.738558 2.388088 -0.026445 17 1 0 -2.116919 0.809098 1.796981 18 1 0 -3.294319 -1.365191 1.505299 19 1 0 -0.791956 -1.455170 1.347751 20 1 0 2.474393 -2.060542 -0.151561 21 1 0 1.862233 0.163680 1.839789 22 1 0 3.553943 1.648079 0.657896 23 1 0 1.335990 2.469056 0.276504 24 1 0 -1.533971 -2.666455 0.291176 25 1 0 -3.423191 -1.105173 -0.240548 26 1 0 -3.681662 1.043635 0.999545 27 1 0 -2.627901 1.388882 -1.190424 28 1 0 1.929529 2.232857 -1.374762 29 1 0 -1.138041 -1.327513 -1.708369 30 1 0 1.245792 -1.084180 -1.816312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538303 0.000000 3 C 2.650682 1.472108 0.000000 4 C 2.849792 2.446867 1.545704 0.000000 5 C 2.543188 2.717222 2.553297 1.539256 0.000000 6 C 1.525710 2.544783 3.127743 2.574542 1.543590 7 H 2.983574 2.913876 2.180102 1.106384 2.173908 8 H 3.459243 3.802887 3.502770 2.175812 1.105031 9 H 2.177852 3.182533 3.938810 3.486623 2.175405 10 C 2.119195 1.343194 2.656287 3.734153 3.726777 11 C 3.572242 2.661255 3.650004 4.899526 4.912511 12 C 4.155415 3.615022 4.660338 5.638867 5.245650 13 C 3.920685 3.971605 5.267686 6.005052 5.342383 14 C 2.706135 3.243034 4.579404 5.010497 4.181931 15 C 1.579831 2.117693 3.573397 4.178931 3.753536 16 H 4.184278 2.948816 3.503042 4.865003 5.090392 17 H 4.275403 3.673471 4.487162 5.300978 4.796306 18 H 4.790529 4.921274 6.147386 6.762323 5.927505 19 H 2.803056 3.273753 4.379314 4.579351 3.531665 20 H 2.162392 3.387345 3.850413 3.046845 2.179968 21 H 3.007906 2.867190 2.754113 2.168508 1.107793 22 H 3.934902 3.374780 2.182347 1.104288 2.178393 23 H 3.482218 2.130743 1.108682 2.194565 3.028625 24 H 3.229620 4.109546 5.459987 5.725586 4.774040 25 H 4.326477 4.434154 5.814750 6.661368 6.122490 26 H 5.223393 4.608173 5.580147 6.648122 6.312727 27 H 4.127144 3.336952 4.372876 5.700658 5.815686 28 H 3.263799 2.139433 1.108157 2.192307 3.480848 29 H 2.241086 2.870370 4.314372 4.980577 4.683026 30 H 1.103822 2.223511 3.127949 3.250792 3.221942 6 7 8 9 10 6 C 0.000000 7 H 2.788467 0.000000 8 H 2.176392 2.549536 0.000000 9 H 1.106824 3.847490 2.638466 0.000000 10 C 3.279505 4.247449 4.819288 3.550562 0.000000 11 C 4.617975 5.540846 5.999155 4.704107 1.471687 12 C 4.871469 6.384261 6.238504 4.597967 2.441307 13 C 4.565853 6.603900 6.251079 4.083727 2.831584 14 C 3.170272 5.490105 5.018330 2.650228 2.506465 15 C 2.709380 4.486598 4.715449 2.761639 1.537933 16 H 5.119461 5.601343 6.162705 5.299895 2.146051 17 H 4.678227 6.174534 5.714954 4.337758 2.798960 18 H 5.188407 7.416447 6.735535 4.510253 3.860219 19 H 2.756440 5.186054 4.275118 2.030317 2.842894 20 H 1.105915 2.876600 2.370451 1.764844 4.190518 21 H 2.174222 3.083519 1.770857 2.361393 3.610429 22 H 3.518846 1.770740 2.449424 4.323981 4.604578 23 H 3.839447 3.064786 3.934311 4.464368 2.943053 24 H 3.536513 6.073168 5.471478 2.877361 3.473914 25 H 5.202832 7.145368 7.061018 4.815505 3.197727 26 H 5.976147 7.412245 7.300200 5.676285 3.394643 27 H 5.366952 6.208075 6.912168 5.491880 2.128104 28 H 3.949775 2.386999 4.330652 4.861070 3.221815 29 H 3.505347 5.107436 5.605742 3.606613 2.234499 30 H 2.173144 2.996809 3.986438 2.952804 2.853247 11 12 13 14 15 11 C 0.000000 12 C 1.546603 0.000000 13 C 2.571781 1.540016 0.000000 14 C 3.062521 2.566472 1.542012 0.000000 15 C 2.640328 2.980367 2.495480 1.523646 0.000000 16 H 1.106624 2.191611 3.518776 4.007735 3.561929 17 H 2.174312 1.107225 2.173092 2.837780 3.403485 18 H 3.518374 2.173254 1.105623 2.176356 3.457617 19 H 3.451844 2.839339 2.183061 1.107874 2.173296 20 H 5.591098 5.888703 5.440163 3.958444 3.437963 21 H 4.538925 4.661983 4.915003 3.964280 3.829946 22 H 5.606544 6.315471 6.831714 5.925244 5.196256 23 H 3.532715 4.455515 5.336871 4.894554 4.117874 24 H 4.073581 3.519536 2.186581 1.103909 2.177503 25 H 2.850399 2.175068 1.106876 2.176054 2.758718 26 H 2.180249 1.104818 2.176528 3.514928 3.979451 27 H 1.109294 2.191735 2.939019 3.597266 3.044554 28 H 4.131909 5.366105 6.009271 5.382284 4.181450 29 H 3.124560 3.566957 2.897576 2.177119 1.102330 30 H 4.294485 5.040314 4.721380 3.518141 2.233730 16 17 18 19 20 16 H 0.000000 17 H 2.441567 0.000000 18 H 4.342088 2.489755 0.000000 19 H 4.189880 2.661624 2.508932 0.000000 20 H 6.128207 5.754285 6.042081 3.644646 0.000000 21 H 4.625636 4.031382 5.388818 3.147618 3.047520 22 H 5.387626 5.844662 7.529714 5.384505 3.946457 23 H 3.090499 4.121880 6.136054 4.590782 4.690039 24 H 5.068643 3.832329 2.503240 1.770352 4.078006 25 H 3.884159 3.085822 1.769802 3.093313 5.975127 26 H 2.576017 1.771817 2.491639 3.836102 6.989849 27 H 1.773186 3.085748 3.911004 4.231034 6.245892 28 H 3.911127 5.334864 6.966296 5.331050 4.497374 29 H 4.122521 4.220282 3.870222 3.078301 4.001333 30 H 4.915955 5.286607 5.632467 3.781712 2.287825 21 22 23 24 25 21 H 0.000000 22 H 2.542085 0.000000 23 H 2.834704 2.395575 0.000000 24 H 4.684236 6.681060 5.883058 0.000000 25 H 5.820094 7.554336 5.974300 2.507884 0.000000 26 H 5.675835 7.268842 5.266066 4.345013 2.494396 27 H 5.553792 6.457450 4.362463 4.453939 2.784790 28 H 3.823527 2.666906 1.770524 6.226912 6.409406 29 H 4.880033 6.038880 4.947170 2.438792 2.725040 30 H 3.912062 4.349081 4.124743 3.830429 4.927766 26 27 28 29 30 26 H 0.000000 27 H 2.454704 0.000000 28 H 6.207821 4.638581 0.000000 29 H 4.407397 3.141138 4.711424 0.000000 30 H 6.061061 4.638240 3.415435 2.398651 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 0.800973 -0.720094 -0.958686 2 6 0 0.700604 0.757409 -0.542408 3 6 0 1.857561 1.556957 -0.107348 4 6 0 2.981703 0.588915 0.326704 5 6 0 2.416981 -0.672436 1.004488 6 6 0 1.582457 -1.554608 0.051591 7 1 0 3.577605 0.295573 -0.558133 8 1 0 3.245254 -1.269821 1.426613 9 1 0 0.897525 -2.187749 0.647460 10 6 0 -0.642395 0.777652 -0.553180 11 6 0 -1.792203 1.592559 -0.129234 12 6 0 -2.628894 0.754706 0.865719 13 6 0 -2.887562 -0.680150 0.369806 14 6 0 -1.586121 -1.455682 0.082400 15 6 0 -0.778694 -0.698037 -0.964278 16 1 0 -1.473986 2.542085 0.341676 17 1 0 -2.098110 0.715386 1.836630 18 1 0 -3.483337 -1.226785 1.123890 19 1 0 -0.999777 -1.565912 1.015907 20 1 0 2.248998 -2.254791 -0.485544 21 1 0 1.785086 -0.367297 1.861695 22 1 0 3.675077 1.105910 1.013291 23 1 0 1.575233 2.224071 0.731952 24 1 0 -1.816719 -2.478779 -0.262149 25 1 0 -3.505345 -0.646757 -0.548019 26 1 0 -3.591973 1.261559 1.055988 27 1 0 -2.410140 1.872151 -1.007024 28 1 0 2.214432 2.221497 -0.919161 29 1 0 -1.192455 -0.857295 -1.973520 30 1 0 1.206179 -0.866194 -1.974996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7528153 0.7060883 0.5972450 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.513618830365 -1.360779773792 -1.811654053681 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.323949822007 1.431295400859 -1.025002448448 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 3.510281731927 2.942221776190 -0.202858824088 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 5.634601301604 1.112887794771 0.617381750092 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 4.567431932843 -1.270720157659 1.898207634184 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 2.990410710469 -2.937782836635 0.097492965038 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 6.760694160365 0.558552904253 -1.054718736523 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 6.132641794563 -2.399613551400 2.695907004780 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.696075768689 -4.134245642069 1.223522573702 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 C10 Shell 10 SP 6 bf 28 - 31 -1.213949869030 1.469549840441 -1.045358655802 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -3.386773174109 3.009501241340 -0.244216685879 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 36 - 39 -4.967890195734 1.426187215009 1.635971527409 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 40 - 43 -5.456701545139 -1.285296627635 0.698831961917 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 44 - 47 -2.997334477220 -2.750840886611 0.155712900481 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 48 - 51 -1.471519242276 -1.319099230414 -1.822221151539 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 52 - 52 -2.785429390843 4.803844206649 0.645674495722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 53 - 53 -3.964852676522 1.351883498017 3.470728367391 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 -6.582553248933 -2.318287773372 2.123844655024 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 -1.889304040355 -2.959144586896 1.919785630768 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 4.249990674076 -4.260937866531 -0.917545390870 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 3.373324348363 -0.694090990234 3.518094262116 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 6.944888604662 2.089867195912 1.914841853964 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 2.976758961980 4.202885066863 1.383188111580 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 -3.433101124582 -4.684212825053 -0.495389872650 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 -6.624142862360 -1.222193947753 -1.035606293244 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 -6.787846035377 2.384000169262 1.995528721337 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 -4.554505463248 3.537852405124 -1.902999400017 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 4.184670394982 4.198021236501 -1.736963239909 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 -2.253412880745 -1.620052969936 -3.729412444833 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 2.279348061038 -1.636869064510 -3.732201816450 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 419.5709480900 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\product irc Pm6.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=921289. 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) = 0.837035550336E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0002 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=1.80D-01 Max=3.81D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=2.88D-02 Max=1.42D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=7.51D-03 Max=1.46D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.21D-03 Max=9.14D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=1.64D-04 Max=7.97D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=2.50D-05 Max=1.16D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 92 RMS=3.63D-06 Max=2.33D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=4.31D-07 Max=4.29D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=6.08D-08 Max=6.91D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=9.27D-09 Max=9.04D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 85.50 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 -- -1.11723 -1.05452 -1.00498 -0.96518 -0.93219 Alpha occ. eigenvalues -- -0.85949 -0.81638 -0.79894 -0.73465 -0.70514 Alpha occ. eigenvalues -- -0.68606 -0.60583 -0.60094 -0.59033 -0.55998 Alpha occ. eigenvalues -- -0.54443 -0.52412 -0.51727 -0.51039 -0.50765 Alpha occ. eigenvalues -- -0.47471 -0.46770 -0.46107 -0.45164 -0.44016 Alpha occ. eigenvalues -- -0.43522 -0.42684 -0.41807 -0.40633 -0.40129 Alpha occ. eigenvalues -- -0.38816 -0.37095 -0.32124 Alpha virt. eigenvalues -- 0.05847 0.13371 0.13697 0.15128 0.15693 Alpha virt. eigenvalues -- 0.15947 0.16255 0.16577 0.16976 0.17741 Alpha virt. eigenvalues -- 0.17993 0.18439 0.19276 0.19917 0.21048 Alpha virt. eigenvalues -- 0.21233 0.21428 0.21756 0.22348 0.22536 Alpha virt. eigenvalues -- 0.22612 0.22951 0.23134 0.23415 0.23844 Alpha virt. eigenvalues -- 0.23910 0.24151 0.24199 0.24294 0.24404 Alpha virt. eigenvalues -- 0.24575 0.25182 0.25380 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11723 -1.05452 -1.00498 -0.96518 -0.93219 1 1 C 1S 0.37158 0.13781 -0.21057 0.12728 0.11102 2 1PX -0.07598 0.08403 0.11675 0.02929 0.07198 3 1PY 0.08042 0.01090 -0.06752 -0.13514 -0.07402 4 1PZ 0.05438 0.04413 0.03034 0.04143 0.04294 5 2 C 1S 0.37787 0.14661 -0.16050 -0.26824 -0.10313 6 1PX -0.09071 0.12481 0.15930 0.02420 -0.09845 7 1PY -0.10219 -0.00468 0.10253 -0.11399 -0.07667 8 1PZ -0.00978 0.02221 0.06723 -0.02653 -0.02164 9 3 C 1S 0.15962 0.27123 0.20730 -0.31267 -0.33242 10 1PX -0.03629 0.02571 0.08275 0.04285 -0.01850 11 1PY -0.06273 -0.07321 -0.02926 0.00338 -0.00209 12 1PZ -0.00788 0.01102 0.04033 0.01430 0.00440 13 4 C 1S 0.13777 0.31745 0.33723 -0.09256 -0.14908 14 1PX -0.04844 -0.06556 -0.03308 0.03415 0.02960 15 1PY -0.01727 -0.02195 -0.01726 -0.10136 -0.12640 16 1PZ -0.00613 0.00058 0.01972 0.03640 0.04431 17 5 C 1S 0.15625 0.29733 0.29024 0.18362 0.21064 18 1PX -0.03078 -0.00793 0.02841 -0.03995 -0.04669 19 1PY 0.01074 0.03743 0.04873 -0.09081 -0.11148 20 1PZ -0.04412 -0.05794 -0.02625 -0.02291 -0.02075 21 6 C 1S 0.20881 0.22674 0.09363 0.32882 0.33603 22 1PX -0.03573 0.03535 0.07897 -0.00487 0.02938 23 1PY 0.06533 0.06437 0.01537 -0.00644 0.00312 24 1PZ -0.02192 0.01328 0.06789 0.01045 0.01873 25 7 H 1S 0.05850 0.13283 0.13897 -0.03236 -0.05810 26 8 H 1S 0.05232 0.11486 0.12624 0.08955 0.10559 27 9 H 1S 0.09136 0.07442 0.03364 0.16518 0.13939 28 10 C 1S 0.37913 -0.13749 -0.16580 -0.26712 0.10475 29 1PX 0.08675 0.12631 -0.15197 -0.02757 -0.09656 30 1PY -0.10635 0.00093 0.10655 -0.11312 0.08370 31 1PZ -0.00730 -0.02295 0.06577 -0.03053 0.03113 32 11 C 1S 0.16155 -0.26649 0.19856 -0.31376 0.34113 33 1PX 0.03743 0.02074 -0.07478 -0.04701 -0.00700 34 1PY -0.06329 0.06845 -0.02225 0.00327 0.00556 35 1PZ -0.00271 -0.02514 0.05785 0.00058 0.01756 36 12 C 1S 0.13928 -0.31175 0.33480 -0.10576 0.15809 37 1PX 0.03086 -0.02697 -0.00243 -0.04578 0.04681 38 1PY -0.02205 0.03322 -0.02809 -0.10058 0.12803 39 1PZ -0.03421 0.05392 -0.03131 0.02988 -0.03067 40 13 C 1S 0.15351 -0.30426 0.29375 0.17871 -0.21778 41 1PX 0.05276 -0.05243 0.00946 0.04476 -0.04597 42 1PY 0.01352 -0.04221 0.05529 -0.08695 0.11147 43 1PZ -0.01178 0.00086 0.02504 -0.01679 0.02515 44 14 C 1S 0.21790 -0.23233 0.09580 0.31901 -0.32467 45 1PX 0.03386 0.04829 -0.09432 -0.00713 0.04993 46 1PY 0.06473 -0.06277 0.01502 -0.00936 -0.00150 47 1PZ -0.03167 0.00451 0.05057 -0.00921 0.01107 48 15 C 1S 0.37606 -0.13420 -0.21032 0.13018 -0.11827 49 1PX 0.07437 0.08945 -0.12017 -0.03619 0.07922 50 1PY 0.07861 -0.01072 -0.06649 -0.13130 0.06645 51 1PZ 0.05737 -0.04327 0.02685 0.03994 -0.03628 52 16 H 1S 0.05659 -0.09472 0.08241 -0.14953 0.15766 53 17 H 1S 0.06028 -0.12742 0.13877 -0.04327 0.06540 54 18 H 1S 0.05221 -0.11698 0.12754 0.08567 -0.10621 55 19 H 1S 0.10129 -0.08518 0.04163 0.14601 -0.11917 56 20 H 1S 0.07371 0.09284 0.04555 0.14784 0.15701 57 21 H 1S 0.06938 0.12262 0.12098 0.07147 0.08267 58 22 H 1S 0.04548 0.12250 0.14692 -0.04439 -0.07459 59 23 H 1S 0.06030 0.10222 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58 59 60 V V V V V Eigenvalues -- 0.23134 0.23415 0.23844 0.23910 0.24151 1 1 C 1S 0.04048 -0.25149 0.01039 0.01113 0.15563 2 1PX -0.05885 -0.18186 -0.03085 0.01703 0.07732 3 1PY 0.03723 0.01279 0.01142 -0.02556 -0.05595 4 1PZ -0.02609 0.28950 -0.10755 -0.01609 -0.18859 5 2 C 1S -0.23222 0.02701 0.04001 -0.04278 0.02049 6 1PX 0.32324 0.01835 -0.05599 -0.06988 0.00760 7 1PY -0.02492 -0.00309 -0.00092 -0.06809 0.01916 8 1PZ -0.02584 -0.02717 0.01698 -0.02848 0.03708 9 3 C 1S 0.14057 -0.06067 0.05629 0.38342 -0.12564 10 1PX -0.07287 0.04086 -0.00245 -0.00440 -0.04554 11 1PY 0.18851 -0.03886 0.03731 0.18298 -0.01923 12 1PZ 0.17968 -0.04245 0.01064 0.01733 -0.01802 13 4 C 1S -0.04919 -0.08015 0.07142 -0.11831 0.34148 14 1PX -0.07518 -0.07872 0.06101 -0.00528 0.16911 15 1PY -0.05852 0.00433 -0.03502 -0.07620 0.03046 16 1PZ -0.09789 0.11372 -0.07028 -0.01414 -0.02382 17 5 C 1S -0.01236 -0.08734 0.00480 0.10608 -0.08385 18 1PX 0.09763 -0.03458 -0.04728 -0.03241 -0.04146 19 1PY -0.05176 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0.06059 -0.06471 0.00981 0.07695 0.03034 11 1PY -0.08540 0.10889 0.00209 -0.00707 0.04535 12 1PZ -0.03225 0.00939 -0.01621 -0.06133 -0.02763 13 4 C 1S -0.23328 0.26018 -0.01268 -0.17397 -0.10388 14 1PX -0.13289 0.16244 -0.00790 -0.15438 -0.02622 15 1PY 0.04593 -0.04082 0.00093 -0.03587 -0.04630 16 1PZ 0.03433 -0.00181 0.01201 0.16611 0.01672 17 5 C 1S 0.24739 -0.17077 0.00637 -0.43393 -0.07244 18 1PX 0.08095 -0.08249 0.00634 0.08755 0.03566 19 1PY -0.06067 -0.03360 -0.01133 0.02055 0.06170 20 1PZ 0.06112 -0.07514 -0.00537 -0.31780 -0.02505 21 6 C 1S -0.27988 -0.10462 -0.04308 -0.01316 0.24278 22 1PX -0.09317 0.02449 -0.01896 -0.02073 -0.07022 23 1PY 0.14631 0.07483 0.03216 0.04979 -0.11835 24 1PZ 0.05018 0.00286 0.01155 0.15831 0.08522 25 7 H 1S 0.23677 -0.24411 0.01940 0.26697 0.08086 26 8 H 1S -0.25641 0.16213 -0.01269 0.29255 0.05485 27 9 H 1S 0.16870 0.09312 0.02602 -0.05064 -0.30367 28 10 C 1S -0.06373 -0.00728 -0.03010 0.00943 -0.15118 29 1PX -0.06883 0.03155 -0.01607 0.04662 -0.23131 30 1PY -0.02801 -0.00925 -0.01047 -0.04472 0.08477 31 1PZ -0.01928 0.01508 -0.03660 -0.01204 -0.01152 32 11 C 1S 0.00941 0.09018 0.12129 0.11206 -0.20360 33 1PX 0.04610 0.00313 0.00647 -0.00575 0.04546 34 1PY 0.03867 0.06466 0.06221 0.04100 -0.05089 35 1PZ -0.02883 -0.07681 0.10251 -0.03162 0.06632 36 12 C 1S 0.25321 0.30335 -0.28196 0.00902 0.03136 37 1PX -0.04911 -0.07560 -0.06887 0.00853 -0.01726 38 1PY 0.02620 -0.01044 -0.12114 -0.01479 0.04939 39 1PZ 0.12764 0.16139 -0.22481 0.03870 -0.04056 40 13 C 1S -0.10443 -0.24456 -0.40597 0.02061 0.02489 41 1PX 0.05461 0.14452 0.23715 -0.02967 0.05629 42 1PY -0.02956 -0.02546 0.12787 0.01047 -0.05098 43 1PZ -0.03446 -0.02985 0.15521 -0.03964 0.05645 44 14 C 1S -0.05256 -0.15417 0.06267 0.09857 -0.29603 45 1PX -0.02609 -0.05901 -0.13284 0.04350 -0.10373 46 1PY 0.03086 0.11630 -0.04220 -0.04204 0.06031 47 1PZ -0.01146 -0.00357 -0.06647 0.06148 -0.18006 48 15 C 1S -0.04469 0.07074 -0.03965 -0.02694 0.00569 49 1PX 0.02905 -0.02252 0.05986 -0.02599 0.07176 50 1PY 0.01280 -0.03936 0.00761 -0.00034 0.03698 51 1PZ 0.10166 -0.04142 0.07596 -0.00719 0.18861 52 16 H 1S -0.02810 -0.06069 -0.15883 -0.08144 0.11913 53 17 H 1S -0.23233 -0.28148 0.35389 -0.03255 0.00551 54 18 H 1S 0.09784 0.21479 0.29390 0.00416 -0.04655 55 19 H 1S 0.04143 0.12450 0.04383 -0.12833 0.38114 56 20 H 1S 0.32333 0.08690 0.05743 0.09707 -0.13015 57 21 H 1S -0.15409 0.12792 0.00251 0.50644 0.06399 58 22 H 1S 0.17231 -0.21600 0.00497 0.09346 0.08055 59 23 H 1S 0.12467 -0.16460 0.00776 0.04927 -0.10731 60 24 H 1S 0.04057 0.16332 -0.12238 -0.06380 0.14976 61 25 H 1S 0.06904 0.20377 0.45436 -0.04929 0.03663 62 26 H 1S -0.21116 -0.24987 0.17911 0.00451 -0.04430 63 27 H 1S -0.00740 -0.11199 -0.03098 -0.09619 0.18544 64 28 H 1S 0.05052 -0.11960 -0.01773 -0.05479 -0.14623 65 29 H 1S 0.12138 -0.09979 0.09557 0.01232 0.15106 66 30 H 1S -0.25240 0.07539 -0.04907 -0.17005 -0.11845 66 V Eigenvalues -- 0.25380 1 1 C 1S 0.10339 2 1PX -0.08381 3 1PY 0.13352 4 1PZ -0.04874 5 2 C 1S -0.18571 6 1PX 0.28006 7 1PY 0.13421 8 1PZ 0.05979 9 3 C 1S -0.24291 10 1PX 0.00653 11 1PY -0.07209 12 1PZ 0.01957 13 4 C 1S -0.00961 14 1PX -0.04905 15 1PY 0.05120 16 1PZ -0.03531 17 5 C 1S 0.03152 18 1PX 0.04235 19 1PY 0.03657 20 1PZ 0.03843 21 6 C 1S 0.22872 22 1PX -0.02257 23 1PY -0.14077 24 1PZ 0.01219 25 7 H 1S 0.01406 26 8 H 1S -0.03161 27 9 H 1S -0.23347 28 10 C 1S 0.17842 29 1PX 0.28316 30 1PY -0.14099 31 1PZ -0.05486 32 11 C 1S 0.26132 33 1PX -0.01261 34 1PY 0.06709 35 1PZ -0.06302 36 12 C 1S 0.02695 37 1PX -0.04589 38 1PY -0.03625 39 1PZ 0.06304 40 13 C 1S -0.01409 41 1PX 0.06486 42 1PY -0.03772 43 1PZ -0.01083 44 14 C 1S -0.24867 45 1PX -0.04389 46 1PY 0.10520 47 1PZ -0.08463 48 15 C 1S -0.11403 49 1PX -0.07899 50 1PY -0.12142 51 1PZ 0.07015 52 16 H 1S -0.16894 53 17 H 1S -0.04467 54 18 H 1S 0.01953 55 19 H 1S 0.25714 56 20 H 1S -0.17662 57 21 H 1S -0.03142 58 22 H 1S 0.02161 59 23 H 1S 0.16341 60 24 H 1S 0.18536 61 25 H 1S 0.02822 62 26 H 1S -0.03395 63 27 H 1S -0.20444 64 28 H 1S 0.17711 65 29 H 1S 0.08117 66 30 H 1S -0.05699 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10260 2 1PX 0.01333 0.97363 3 1PY -0.02244 0.01584 0.98666 4 1PZ -0.04532 -0.03483 0.01499 1.05204 5 2 C 1S 0.19615 0.05551 0.44370 0.12281 1.10808 6 1PX 0.09698 0.06015 0.16785 0.04638 0.02259 7 1PY -0.38271 -0.05078 -0.64722 -0.21847 0.01496 8 1PZ -0.11745 -0.00398 -0.24362 0.05914 -0.01393 9 3 C 1S -0.00544 -0.01259 -0.01927 -0.00244 0.26068 10 1PX 0.00346 0.01929 0.02983 0.01000 -0.41616 11 1PY 0.01630 0.00476 0.03903 0.00802 -0.29096 12 1PZ 0.01236 0.00557 0.02572 0.00183 -0.16368 13 4 C 1S -0.02624 -0.01047 -0.01412 -0.01850 -0.00524 14 1PX 0.02054 0.00289 0.02305 0.02124 0.00668 15 1PY 0.00277 0.00609 -0.03602 0.00733 0.00183 16 1PZ 0.00091 -0.00996 0.01395 -0.00870 0.00859 17 5 C 1S -0.00363 0.00144 -0.00463 -0.00453 -0.02931 18 1PX 0.00953 0.00274 -0.01511 0.01278 0.00528 19 1PY -0.00559 0.00341 0.00591 0.00919 -0.00108 20 1PZ 0.00553 -0.00432 -0.01487 0.00665 0.02509 21 6 C 1S 0.21642 0.20106 -0.23719 0.30295 -0.00080 22 1PX -0.24581 -0.09804 0.24509 -0.27463 0.00071 23 1PY 0.26689 0.22241 -0.16468 0.30921 -0.00801 24 1PZ -0.29078 -0.24110 0.29997 -0.27933 0.00120 25 7 H 1S 0.00170 0.00661 0.00521 0.00078 0.00165 26 8 H 1S 0.03461 0.02236 -0.03098 0.03948 0.01138 27 9 H 1S 0.00526 -0.01256 -0.00545 -0.00727 0.01765 28 10 C 1S -0.02357 0.00207 -0.01664 -0.00690 0.32037 29 1PX 0.00210 -0.01675 0.00087 -0.00144 0.50677 30 1PY -0.00786 0.00973 -0.02874 0.00424 0.10834 31 1PZ 0.01390 0.01344 0.00881 -0.01733 0.01120 32 11 C 1S 0.03129 -0.02057 0.03346 0.00990 -0.00563 33 1PX 0.04445 -0.02713 0.04840 0.01590 -0.02584 34 1PY -0.02605 0.01642 -0.02674 -0.00762 -0.00268 35 1PZ -0.01890 0.01405 -0.01406 -0.00771 -0.00100 36 12 C 1S 0.00104 -0.00705 -0.00448 0.00140 0.01589 37 1PX -0.00423 -0.00005 -0.00553 0.00007 0.01823 38 1PY -0.00218 0.00130 -0.00241 0.00117 0.01186 39 1PZ 0.00069 0.00596 0.00601 -0.00100 -0.02274 40 13 C 1S 0.01887 -0.03583 -0.00943 0.00169 0.00334 41 1PX 0.02895 -0.05364 -0.01190 0.00205 0.00240 42 1PY -0.01639 0.02929 0.00427 -0.00290 0.00167 43 1PZ -0.01213 0.02031 0.00302 -0.00056 0.00142 44 14 C 1S -0.00651 0.01996 0.01016 -0.00687 0.01588 45 1PX -0.01487 0.03047 0.00657 0.00148 0.01295 46 1PY 0.00291 0.01459 0.00786 -0.00350 0.01507 47 1PZ -0.00359 -0.01906 -0.00550 0.00249 -0.02461 48 15 C 1S 0.17578 -0.42104 -0.09488 0.00721 -0.02326 49 1PX 0.41684 -0.72394 -0.13704 0.00838 -0.00357 50 1PY -0.10638 0.15857 0.05099 -0.02733 -0.01693 51 1PZ 0.01001 -0.01336 -0.02610 0.06346 -0.00622 52 16 H 1S -0.00312 0.00584 0.00342 0.00055 -0.01573 53 17 H 1S -0.00141 0.00158 -0.00078 -0.00011 0.00188 54 18 H 1S -0.00774 0.01617 0.00320 -0.00049 0.00347 55 19 H 1S -0.01459 0.02697 0.00861 0.00264 0.00208 56 20 H 1S -0.01115 0.00454 0.00142 -0.00436 0.02332 57 21 H 1S 0.00115 0.00218 -0.00289 0.00242 0.00392 58 22 H 1S 0.01012 0.00424 0.00465 0.00461 0.03811 59 23 H 1S 0.03246 0.00591 0.06124 0.01006 0.00020 60 24 H 1S 0.00129 -0.00624 -0.00614 -0.00203 -0.00393 61 25 H 1S 0.00204 -0.00469 -0.00073 0.00033 -0.00061 62 26 H 1S 0.00772 -0.00692 0.00537 0.00157 -0.00640 63 27 H 1S 0.00047 -0.00134 -0.00300 -0.00363 0.02477 64 28 H 1S 0.00685 0.00309 0.01736 0.01056 0.00004 65 29 H 1S -0.01084 0.02015 0.01848 -0.00386 0.02715 66 30 H 1S 0.53664 0.30205 -0.11456 -0.75852 -0.00115 6 7 8 9 10 6 1PX 0.95917 7 1PY -0.01143 0.96279 8 1PZ -0.02408 -0.00701 1.01613 9 3 C 1S 0.31647 0.23951 0.11768 1.07752 10 1PX -0.35900 -0.36475 -0.16959 0.01962 1.01093 11 1PY -0.31811 -0.13295 -0.12871 0.05223 -0.00023 12 1PZ -0.17827 -0.15344 0.08572 0.00758 -0.05450 13 4 C 1S 0.00559 0.00008 0.00465 0.19730 0.30864 14 1PX -0.00908 0.02662 -0.01076 -0.33230 -0.36716 15 1PY -0.00413 0.00287 0.00065 0.26157 0.37168 16 1PZ 0.00113 0.01263 -0.00372 -0.11875 -0.15800 17 5 C 1S -0.01585 0.01347 0.00404 -0.00369 0.00259 18 1PX -0.00394 -0.02185 -0.01969 0.01310 0.01566 19 1PY -0.00749 -0.03707 -0.00765 -0.00998 -0.01420 20 1PZ 0.01332 -0.01929 -0.00885 -0.00459 0.00803 21 6 C 1S -0.00229 0.00105 0.00008 -0.00728 -0.00367 22 1PX 0.00665 -0.00584 -0.00672 -0.00439 0.00052 23 1PY -0.00149 0.00993 0.02493 -0.00837 -0.00649 24 1PZ 0.00672 -0.00977 -0.00133 -0.00352 -0.00180 25 7 H 1S 0.00227 0.00205 0.00460 -0.00158 -0.00961 26 8 H 1S 0.00712 -0.00635 0.00299 0.03733 0.04118 27 9 H 1S 0.00604 -0.02703 -0.01476 0.00245 0.00163 28 10 C 1S -0.50407 0.12376 -0.00062 -0.00680 0.02331 29 1PX -0.56277 0.10394 0.04861 -0.02457 0.04398 30 1PY -0.07850 0.20901 -0.26362 -0.01990 0.01681 31 1PZ -0.07703 -0.25768 0.86023 -0.00047 0.01176 32 11 C 1S 0.02229 -0.02106 0.00344 -0.00024 -0.00246 33 1PX 0.04605 -0.01914 -0.00981 0.00271 -0.00532 34 1PY -0.01906 0.01120 0.00939 -0.00626 0.00797 35 1PZ -0.00359 0.02495 -0.05174 -0.00442 0.00414 36 12 C 1S -0.01431 0.02017 -0.04545 -0.00116 0.00135 37 1PX -0.01481 0.02387 -0.05753 -0.00175 0.00164 38 1PY -0.01133 0.01903 -0.04320 -0.00097 0.00134 39 1PZ 0.02086 -0.02489 0.05300 0.00132 -0.00162 40 13 C 1S -0.00518 0.00692 -0.00979 -0.00057 0.00089 41 1PX -0.00483 0.00531 -0.00385 0.00006 0.00027 42 1PY -0.00136 0.00079 -0.00257 -0.00097 0.00100 43 1PZ -0.00034 0.00131 -0.00645 -0.00058 0.00063 44 14 C 1S -0.00435 0.00877 -0.04778 -0.00334 0.00355 45 1PX -0.00109 0.01516 -0.05462 -0.00384 0.00407 46 1PY -0.00332 0.01301 -0.04474 -0.00429 0.00451 47 1PZ 0.00703 -0.00496 0.05567 0.00395 -0.00434 48 15 C 1S -0.00339 -0.00787 0.01219 0.03167 -0.04325 49 1PX -0.01735 -0.01114 -0.01096 0.02269 -0.02770 50 1PY -0.00139 -0.02957 0.01101 0.03309 -0.04739 51 1PZ 0.00042 0.00416 -0.01748 0.00959 -0.01444 52 16 H 1S 0.01754 0.00584 -0.02182 0.00215 -0.00625 53 17 H 1S -0.00273 0.00018 0.00201 0.00018 -0.00029 54 18 H 1S -0.00042 0.00343 -0.01508 -0.00032 0.00007 55 19 H 1S -0.00035 -0.00166 0.00095 -0.00129 0.00162 56 20 H 1S 0.01048 -0.03733 -0.01316 0.00021 -0.00056 57 21 H 1S 0.00102 -0.00622 0.00935 -0.01125 -0.01639 58 22 H 1S 0.03492 0.03179 0.00547 -0.00932 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24 H 1S 0.00000 0.00000 0.00000 0.00000 0.87413 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 0.86926 62 26 H 1S 0.00000 0.87835 63 27 H 1S 0.00000 0.00000 0.85782 64 28 H 1S 0.00000 0.00000 0.00000 0.85891 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87339 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87366 Gross orbital populations: 1 1 1 C 1S 1.10260 2 1PX 0.97363 3 1PY 0.98666 4 1PZ 1.05204 5 2 C 1S 1.10808 6 1PX 0.95917 7 1PY 0.96279 8 1PZ 1.01613 9 3 C 1S 1.07752 10 1PX 1.01093 11 1PY 1.04699 12 1PZ 1.12291 13 4 C 1S 1.08733 14 1PX 1.03137 15 1PY 1.01040 16 1PZ 1.11065 17 5 C 1S 1.08751 18 1PX 1.08526 19 1PY 1.01820 20 1PZ 1.05425 21 6 C 1S 1.08735 22 1PX 1.07504 23 1PY 1.04715 24 1PZ 1.05638 25 7 H 1S 0.86841 26 8 H 1S 0.87952 27 9 H 1S 0.86567 28 10 C 1S 1.10780 29 1PX 0.96113 30 1PY 0.96675 31 1PZ 1.02489 32 11 C 1S 1.07695 33 1PX 1.03487 34 1PY 1.05558 35 1PZ 1.08566 36 12 C 1S 1.08786 37 1PX 1.08935 38 1PY 0.99872 39 1PZ 1.06398 40 13 C 1S 1.08730 41 1PX 1.03244 42 1PY 1.00348 43 1PZ 1.12523 44 14 C 1S 1.08717 45 1PX 1.02454 46 1PY 1.06145 47 1PZ 1.09167 48 15 C 1S 1.10279 49 1PX 0.97293 50 1PY 0.99120 51 1PZ 1.05130 52 16 H 1S 0.86412 53 17 H 1S 0.86740 54 18 H 1S 0.87738 55 19 H 1S 0.85999 56 20 H 1S 0.87313 57 21 H 1S 0.86600 58 22 H 1S 0.87809 59 23 H 1S 0.85938 60 24 H 1S 0.87413 61 25 H 1S 0.86926 62 26 H 1S 0.87835 63 27 H 1S 0.85782 64 28 H 1S 0.85891 65 29 H 1S 0.87339 66 30 H 1S 0.87366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114928 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.046170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.258346 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.239749 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.248454 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264823 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.118224 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.864123 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867401 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877381 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 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.869256 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.878353 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.857818 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.858913 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.873389 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873659 Mulliken charges: 1 1 C -0.114928 2 C -0.046170 3 C -0.258346 4 C -0.239749 5 C -0.245226 6 C -0.265921 7 H 0.131585 8 H 0.120476 9 H 0.134329 10 C -0.060568 11 C -0.253056 12 C -0.239911 13 C -0.248454 14 C -0.264823 15 C -0.118224 16 H 0.135877 17 H 0.132599 18 H 0.122619 19 H 0.140010 20 H 0.126874 21 H 0.133997 22 H 0.121913 23 H 0.140619 24 H 0.125866 25 H 0.130744 26 H 0.121647 27 H 0.142182 28 H 0.141087 29 H 0.126611 30 H 0.126341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011413 2 C -0.046170 3 C 0.023360 4 C 0.013749 5 C 0.009247 6 C -0.004718 10 C -0.060568 11 C 0.025003 12 C 0.014334 13 C 0.004909 14 C 0.001053 15 C 0.008386 APT charges: 1 1 C -0.080948 2 C 0.037100 3 C -0.303207 4 C -0.213729 5 C -0.219026 6 C -0.263478 7 H 0.122721 8 H 0.110574 9 H 0.120882 10 C 0.015510 11 C -0.296468 12 C -0.217610 13 C -0.224588 14 C -0.258221 15 C -0.083494 16 H 0.128768 17 H 0.114924 18 H 0.113269 19 H 0.119008 20 H 0.114888 21 H 0.116885 22 H 0.112700 23 H 0.125728 24 H 0.112995 25 H 0.121241 26 H 0.111204 27 H 0.138425 28 H 0.136317 29 H 0.093287 30 H 0.094303 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013355 2 C 0.037100 3 C -0.041162 4 C 0.021692 5 C 0.008433 6 C -0.027708 10 C 0.015510 11 C -0.029276 12 C 0.008518 13 C 0.009923 14 C -0.026218 15 C 0.009793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0149 Y= -0.0705 Z= 0.5830 Tot= 0.5874 N-N= 4.195709480900D+02 E-N=-7.552268106031D+02 KE=-4.370026353177D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117227 -1.182434 2 O -1.054517 -1.124076 3 O -1.004977 -1.063079 4 O -0.965178 -1.034823 5 O -0.932189 -1.001088 6 O -0.859486 -0.922266 7 O -0.816376 -0.872618 8 O -0.798941 -0.852343 9 O -0.734648 -0.798590 10 O -0.705139 -0.770707 11 O -0.686058 -0.749442 12 O -0.605827 -0.653409 13 O -0.600939 -0.633006 14 O -0.590333 -0.636847 15 O -0.559979 -0.600964 16 O -0.544426 -0.592761 17 O -0.524119 -0.571595 18 O -0.517266 -0.559714 19 O -0.510393 -0.558290 20 O -0.507650 -0.534294 21 O -0.474712 -0.509939 22 O -0.467697 -0.515966 23 O -0.461068 -0.502851 24 O -0.451642 -0.478874 25 O -0.440156 -0.490182 26 O -0.435217 -0.493861 27 O -0.426840 -0.482025 28 O -0.418072 -0.477949 29 O -0.406333 -0.473877 30 O -0.401285 -0.454563 31 O -0.388159 -0.434789 32 O -0.370948 -0.419091 33 O -0.321244 -0.403818 34 V 0.058472 -0.304670 35 V 0.133713 -0.246620 36 V 0.136972 -0.244537 37 V 0.151284 -0.220990 38 V 0.156933 -0.222557 39 V 0.159470 -0.206721 40 V 0.162554 -0.226609 41 V 0.165769 -0.232854 42 V 0.169759 -0.220799 43 V 0.177408 -0.234625 44 V 0.179930 -0.220818 45 V 0.184388 -0.244490 46 V 0.192760 -0.243803 47 V 0.199169 -0.236894 48 V 0.210485 -0.274880 49 V 0.212330 -0.258785 50 V 0.214275 -0.262663 51 V 0.217563 -0.257775 52 V 0.223484 -0.254205 53 V 0.225360 -0.253727 54 V 0.226119 -0.252992 55 V 0.229508 -0.254480 56 V 0.231341 -0.246436 57 V 0.234151 -0.269010 58 V 0.238435 -0.275358 59 V 0.239101 -0.280428 60 V 0.241508 -0.273953 61 V 0.241989 -0.273637 62 V 0.242943 -0.269482 63 V 0.244042 -0.263056 64 V 0.245754 -0.264566 65 V 0.251821 -0.250741 66 V 0.253802 -0.234740 Total kinetic energy from orbitals=-4.370026353177D+01 Exact polarizability: 114.486 0.241 77.497 0.042 2.075 64.509 Approx polarizability: 73.712 0.012 54.361 0.056 2.029 47.322 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8183 -2.7422 -2.4070 0.0227 0.1203 0.1472 Low frequencies --- 45.3479 85.6039 111.0201 Diagonal vibrational polarizability: 6.2062004 4.7016595 8.6343193 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 -- 45.3478 85.6039 111.0201 Red. masses -- 2.4056 2.6093 2.3498 Frc consts -- 0.0029 0.0113 0.0171 IR Inten -- 0.0464 0.0230 0.7105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.00 -0.02 0.01 0.00 -0.01 0.00 2 6 -0.01 0.01 0.08 0.02 0.00 -0.05 0.03 0.00 0.00 3 6 0.00 0.00 0.07 0.05 0.01 -0.14 0.07 0.00 -0.12 4 6 0.07 -0.01 -0.16 0.01 0.01 -0.03 0.04 0.00 -0.01 5 6 0.19 -0.01 -0.06 -0.06 0.09 0.07 -0.02 0.03 0.00 6 6 -0.04 0.01 0.11 -0.09 0.04 0.14 0.07 0.00 -0.06 7 1 -0.10 0.00 -0.27 0.01 -0.09 0.00 0.10 -0.04 0.05 8 1 0.26 -0.03 -0.24 -0.09 0.09 0.13 -0.06 0.04 0.09 9 1 -0.09 0.20 0.26 -0.16 0.17 0.19 0.14 -0.12 -0.10 10 6 -0.01 0.01 0.04 0.02 0.00 0.01 0.03 -0.01 0.11 11 6 -0.03 0.00 0.00 0.05 -0.01 0.12 0.04 0.01 0.13 12 6 -0.08 -0.01 -0.05 0.09 -0.08 0.10 -0.16 -0.02 -0.06 13 6 -0.06 0.00 -0.08 -0.01 -0.01 -0.05 -0.07 -0.02 -0.11 14 6 -0.05 0.00 -0.03 -0.06 -0.05 -0.15 -0.01 0.01 0.08 15 6 0.00 0.01 0.02 0.00 0.02 -0.05 0.00 0.00 0.09 16 1 -0.04 -0.01 0.03 0.09 -0.06 0.18 0.08 -0.08 0.28 17 1 -0.13 -0.02 -0.03 0.16 -0.21 0.05 -0.35 -0.03 0.04 18 1 -0.10 -0.01 -0.12 -0.04 -0.05 -0.11 -0.18 -0.03 -0.21 19 1 -0.09 -0.02 0.00 -0.07 -0.22 -0.16 -0.08 0.13 0.14 20 1 -0.20 -0.17 0.14 -0.13 -0.07 0.25 0.15 0.10 -0.10 21 1 0.38 -0.01 0.08 -0.06 0.20 0.04 -0.10 0.05 -0.07 22 1 0.21 -0.02 -0.28 0.01 0.04 -0.07 -0.01 0.02 0.02 23 1 0.05 -0.11 0.18 0.08 0.12 -0.21 0.12 0.13 -0.21 24 1 -0.03 0.00 -0.05 -0.13 0.01 -0.28 0.08 -0.03 0.15 25 1 -0.01 0.01 -0.12 -0.02 0.13 -0.04 0.07 -0.02 -0.21 26 1 -0.09 -0.01 -0.10 0.12 -0.05 0.22 -0.19 -0.02 -0.25 27 1 0.02 0.02 -0.02 0.01 0.07 0.17 0.16 0.18 0.10 28 1 -0.10 0.12 0.12 0.07 -0.10 -0.21 0.09 -0.14 -0.22 29 1 0.05 0.03 0.00 0.05 0.09 -0.08 -0.04 0.03 0.09 30 1 0.04 0.01 0.10 0.06 -0.10 0.05 -0.07 -0.01 -0.03 4 5 6 A A A Frequencies -- 183.9945 222.8521 239.8428 Red. masses -- 2.6878 2.0931 1.6705 Frc consts -- 0.0536 0.0612 0.0566 IR Inten -- 0.1985 2.6157 0.7749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.01 -0.01 0.02 0.06 -0.01 -0.01 -0.03 2 6 -0.02 -0.08 -0.02 0.00 0.01 0.09 0.00 -0.01 -0.05 3 6 -0.11 0.01 0.03 0.09 -0.01 -0.08 -0.01 0.00 -0.06 4 6 -0.03 0.12 0.05 0.06 0.01 0.06 -0.02 0.07 0.12 5 6 0.09 0.02 -0.03 0.07 -0.03 -0.01 0.09 -0.07 -0.05 6 6 0.12 -0.02 -0.03 0.07 0.00 -0.04 -0.08 0.00 0.03 7 1 0.06 0.24 0.07 0.19 0.05 0.13 0.20 0.21 0.22 8 1 0.16 0.07 -0.11 0.08 -0.04 -0.04 0.19 -0.12 -0.30 9 1 0.21 -0.11 -0.03 0.13 -0.08 -0.06 -0.17 0.18 0.13 10 6 -0.01 -0.08 -0.03 0.00 0.02 0.07 0.00 0.00 -0.02 11 6 0.08 0.01 0.04 -0.10 -0.03 -0.10 0.03 0.01 0.04 12 6 0.08 0.04 0.05 -0.01 0.00 0.01 -0.04 0.01 -0.03 13 6 -0.07 0.12 -0.08 -0.06 0.00 0.04 0.02 -0.03 0.04 14 6 -0.13 -0.02 -0.01 -0.11 -0.03 -0.08 0.03 0.01 0.00 15 6 -0.02 -0.09 0.02 -0.01 0.03 0.04 -0.01 0.01 -0.03 16 1 0.21 -0.03 0.05 -0.25 0.10 -0.26 0.09 -0.04 0.12 17 1 0.15 -0.09 0.01 0.10 0.01 -0.05 -0.14 0.07 0.03 18 1 -0.22 0.13 -0.19 0.00 0.01 0.11 0.10 -0.02 0.11 19 1 -0.19 -0.07 0.02 -0.13 -0.23 -0.09 0.07 0.02 -0.03 20 1 0.18 0.06 -0.08 0.09 0.08 -0.12 -0.23 -0.17 0.08 21 1 0.10 -0.09 0.01 0.07 -0.07 0.00 0.25 -0.22 0.12 22 1 -0.14 0.17 0.12 -0.05 0.04 0.15 -0.23 0.12 0.30 23 1 -0.22 -0.04 0.04 0.18 0.19 -0.21 -0.05 0.11 -0.16 24 1 -0.21 0.00 -0.01 -0.19 0.04 -0.24 0.04 0.00 0.01 25 1 0.03 0.27 -0.14 -0.15 0.01 0.11 -0.03 -0.10 0.08 26 1 0.15 0.12 0.17 0.02 0.01 0.11 -0.08 -0.01 -0.15 27 1 0.06 0.10 0.08 -0.11 -0.28 -0.17 0.06 0.12 0.05 28 1 -0.15 0.08 0.07 0.11 -0.21 -0.24 0.05 -0.10 -0.12 29 1 0.02 -0.12 0.00 0.03 0.10 0.01 -0.03 0.01 -0.03 30 1 -0.05 -0.09 -0.01 -0.04 0.08 0.03 0.02 -0.04 -0.01 7 8 9 A A A Frequencies -- 264.7615 371.4375 395.4595 Red. masses -- 1.7540 3.0136 3.8774 Frc consts -- 0.0724 0.2450 0.3573 IR Inten -- 0.7052 4.1148 3.1534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.01 0.01 0.12 0.00 0.02 0.03 2 6 0.02 -0.03 0.00 -0.14 -0.03 0.20 0.02 0.02 0.11 3 6 -0.02 0.00 0.04 -0.06 -0.03 -0.07 -0.04 0.15 -0.02 4 6 0.01 0.02 -0.03 -0.07 -0.03 -0.04 -0.13 0.05 -0.05 5 6 -0.02 0.05 0.01 0.03 -0.04 0.04 -0.11 -0.03 -0.12 6 6 0.05 0.00 -0.01 0.08 -0.07 0.02 -0.11 -0.10 -0.03 7 1 -0.05 -0.01 -0.06 -0.10 -0.07 -0.05 -0.13 0.10 -0.06 8 1 -0.05 0.08 0.11 0.07 0.02 0.04 -0.06 0.02 -0.15 9 1 0.08 -0.05 -0.03 0.16 -0.20 -0.03 -0.17 0.00 0.01 10 6 0.02 -0.04 0.03 -0.13 0.01 -0.09 0.05 -0.04 0.19 11 6 0.07 0.02 0.03 -0.03 0.10 0.04 0.07 0.07 -0.06 12 6 -0.07 0.07 -0.06 0.00 0.04 0.00 0.09 0.04 -0.09 13 6 0.01 -0.01 0.13 0.11 0.03 -0.02 0.12 0.01 -0.05 14 6 -0.06 -0.05 -0.10 0.09 0.01 -0.06 0.03 -0.18 0.03 15 6 0.00 -0.01 -0.03 0.02 -0.01 -0.10 0.04 -0.03 0.15 16 1 0.15 -0.04 0.12 0.14 -0.01 0.15 0.01 0.12 -0.12 17 1 -0.26 0.21 0.05 -0.03 0.08 0.02 0.09 0.07 -0.08 18 1 0.22 0.02 0.33 0.13 0.00 -0.03 0.00 0.10 -0.09 19 1 -0.01 -0.27 -0.16 0.15 0.04 -0.09 -0.04 -0.41 0.04 20 1 0.11 0.06 0.00 0.13 0.06 -0.08 -0.20 -0.21 0.01 21 1 -0.08 0.10 -0.05 0.02 -0.06 0.04 -0.12 -0.06 -0.11 22 1 0.06 0.01 -0.08 -0.05 0.01 -0.09 -0.12 -0.04 0.02 23 1 -0.05 -0.07 0.09 0.14 0.23 -0.23 0.01 0.23 -0.07 24 1 -0.19 0.03 -0.26 0.07 0.00 0.00 -0.09 -0.09 -0.16 25 1 -0.21 -0.16 0.27 0.11 0.02 -0.02 0.21 0.03 -0.12 26 1 -0.13 0.06 -0.31 -0.05 -0.04 -0.03 0.06 -0.01 -0.10 27 1 0.16 0.15 0.01 -0.06 0.32 0.14 0.16 -0.02 -0.15 28 1 -0.06 0.08 0.08 -0.12 -0.29 -0.33 -0.07 0.07 -0.09 29 1 0.03 0.05 -0.05 0.12 -0.10 -0.12 -0.01 0.08 0.14 30 1 0.00 -0.04 -0.01 0.13 0.18 0.14 -0.01 0.11 0.01 10 11 12 A A A Frequencies -- 421.7640 456.9465 472.7596 Red. masses -- 3.2410 3.5915 3.3947 Frc consts -- 0.3397 0.4418 0.4470 IR Inten -- 2.1252 1.6128 2.7309 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.09 -0.14 -0.06 -0.05 0.00 0.11 -0.12 2 6 0.02 -0.08 0.11 -0.02 -0.14 0.20 -0.09 0.05 -0.04 3 6 -0.01 0.02 0.00 0.03 -0.11 0.07 0.03 -0.12 0.01 4 6 0.00 0.04 -0.02 0.20 0.08 0.02 0.09 -0.07 0.04 5 6 -0.05 0.03 -0.05 -0.03 0.14 -0.09 0.04 0.01 0.08 6 6 -0.04 -0.04 -0.01 -0.07 0.06 -0.02 -0.02 0.20 -0.04 7 1 0.02 0.07 -0.01 0.34 0.18 0.10 0.08 -0.12 0.05 8 1 -0.08 0.06 0.03 -0.19 0.07 0.11 -0.02 -0.12 0.02 9 1 -0.15 0.12 0.04 -0.02 0.11 0.10 -0.12 0.26 -0.07 10 6 0.03 -0.13 0.12 -0.01 -0.01 0.03 -0.10 -0.09 0.03 11 6 -0.03 -0.15 0.02 0.04 0.06 -0.04 -0.04 0.02 0.00 12 6 -0.10 0.08 0.13 0.08 -0.03 -0.07 -0.03 0.09 0.04 13 6 0.01 0.11 0.00 0.02 -0.05 -0.02 0.12 0.08 -0.03 14 6 0.03 0.13 -0.05 0.03 -0.02 0.02 0.01 -0.16 0.03 15 6 0.08 -0.05 -0.14 -0.14 0.02 -0.08 0.00 -0.13 0.03 16 1 -0.11 -0.01 -0.23 0.05 0.03 0.01 0.05 0.03 -0.08 17 1 -0.22 0.15 0.19 0.16 -0.07 -0.11 -0.13 0.19 0.09 18 1 0.00 -0.01 -0.10 0.02 0.01 0.02 -0.08 0.09 -0.19 19 1 0.08 0.25 -0.05 0.10 0.17 0.00 0.00 -0.37 0.00 20 1 -0.09 -0.19 0.13 -0.08 0.02 0.02 -0.05 0.15 0.00 21 1 -0.10 0.08 -0.10 -0.14 0.30 -0.21 0.11 0.02 0.12 22 1 -0.02 0.01 0.02 0.06 0.10 0.15 0.09 0.00 -0.02 23 1 0.03 0.10 -0.05 0.08 -0.08 0.07 0.07 -0.13 0.04 24 1 0.00 0.09 0.11 0.14 -0.08 0.17 -0.20 -0.08 -0.07 25 1 0.06 0.20 -0.03 0.01 -0.09 -0.01 0.30 0.20 -0.16 26 1 -0.12 0.10 -0.01 0.10 -0.04 0.03 -0.11 0.01 -0.09 27 1 -0.03 -0.43 -0.09 0.07 0.11 -0.04 -0.04 0.01 0.00 28 1 -0.10 -0.05 -0.10 -0.17 -0.12 -0.04 0.07 -0.12 0.02 29 1 0.10 0.00 -0.14 -0.23 0.08 -0.04 -0.04 -0.17 0.05 30 1 0.21 0.09 -0.05 -0.15 0.01 -0.05 -0.01 0.14 -0.12 13 14 15 A A A Frequencies -- 488.3098 552.3671 623.7430 Red. masses -- 2.8543 2.2928 2.3693 Frc consts -- 0.4010 0.4122 0.5431 IR Inten -- 2.7730 4.4875 9.1715 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.01 -0.01 0.02 -0.10 0.17 0.02 -0.09 2 6 -0.01 0.10 0.12 0.01 -0.05 0.05 -0.07 -0.04 -0.03 3 6 0.07 0.09 0.03 -0.05 0.01 -0.02 -0.06 -0.10 -0.02 4 6 0.03 -0.01 0.00 -0.11 -0.03 0.00 0.02 -0.01 -0.01 5 6 -0.04 -0.01 -0.04 0.04 -0.02 0.13 0.00 0.00 -0.02 6 6 -0.05 0.03 -0.05 0.01 0.12 -0.01 0.04 -0.02 -0.01 7 1 0.00 -0.01 -0.01 -0.32 -0.19 -0.11 0.14 0.05 0.06 8 1 -0.08 -0.05 -0.02 0.16 -0.06 -0.14 -0.07 0.04 0.17 9 1 -0.14 0.11 -0.06 0.00 0.06 -0.10 -0.17 0.24 0.04 10 6 -0.01 -0.09 -0.15 0.03 -0.07 0.15 -0.07 0.01 0.09 11 6 0.09 -0.07 -0.01 0.07 0.01 -0.02 -0.07 0.12 0.00 12 6 0.03 -0.03 -0.03 0.07 -0.02 -0.07 0.00 0.00 -0.06 13 6 -0.13 -0.02 0.05 -0.05 -0.03 -0.01 -0.07 -0.02 0.00 14 6 -0.10 0.00 0.05 -0.01 0.04 0.00 -0.01 0.04 0.01 15 6 0.03 -0.13 -0.01 -0.05 0.01 -0.05 0.12 -0.01 0.07 16 1 0.29 -0.20 0.14 0.02 0.03 -0.05 -0.05 0.06 0.12 17 1 0.07 -0.09 -0.05 0.17 -0.10 -0.12 0.26 -0.15 -0.18 18 1 -0.06 0.03 0.15 0.05 0.02 0.11 0.10 0.02 0.17 19 1 -0.12 0.10 0.08 0.03 0.25 0.01 -0.09 0.03 0.06 20 1 -0.13 -0.05 -0.03 0.09 0.19 -0.01 -0.08 -0.27 0.18 21 1 -0.05 0.01 -0.06 0.22 -0.18 0.30 -0.13 0.09 -0.14 22 1 0.06 -0.09 0.02 0.08 0.00 -0.23 -0.11 0.07 0.06 23 1 0.23 0.21 -0.03 -0.01 0.15 -0.12 -0.09 -0.16 0.02 24 1 -0.09 -0.03 0.15 0.11 -0.03 0.16 0.02 0.04 -0.02 25 1 -0.21 -0.08 0.11 -0.15 -0.11 0.07 -0.21 -0.16 0.11 26 1 0.10 0.08 0.01 0.12 0.04 0.05 0.07 -0.02 0.27 27 1 0.08 0.19 0.09 0.17 -0.05 -0.11 0.00 0.25 0.01 28 1 0.09 -0.05 -0.09 -0.03 -0.13 -0.13 -0.10 -0.05 0.00 29 1 0.11 -0.34 -0.01 -0.12 0.14 -0.03 0.16 -0.01 0.05 30 1 0.13 0.33 0.01 -0.03 0.02 -0.10 0.21 0.09 -0.07 16 17 18 A A A Frequencies -- 696.6474 782.7131 796.6019 Red. masses -- 2.6162 1.9057 1.6946 Frc consts -- 0.7481 0.6879 0.6336 IR Inten -- 7.5276 0.7518 26.3870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.14 -0.01 -0.06 -0.04 0.02 0.08 0.03 2 6 -0.05 0.14 -0.12 0.01 0.05 -0.06 -0.03 0.03 -0.01 3 6 0.03 0.01 -0.04 0.05 0.11 0.07 -0.06 -0.03 -0.02 4 6 0.04 -0.02 -0.02 0.03 0.02 0.08 -0.03 -0.03 -0.01 5 6 0.00 -0.02 -0.03 0.06 -0.02 0.00 0.08 -0.05 0.02 6 6 -0.02 -0.03 0.05 0.08 -0.08 -0.02 0.08 -0.01 -0.02 7 1 0.25 0.08 0.11 -0.28 -0.06 -0.13 0.05 0.05 0.02 8 1 -0.03 -0.02 0.02 -0.01 0.06 0.24 -0.06 0.07 0.40 9 1 0.15 -0.25 0.00 -0.04 0.18 0.15 -0.09 0.25 0.11 10 6 -0.06 -0.13 0.17 -0.03 -0.03 0.03 0.00 0.01 0.00 11 6 0.01 0.02 0.01 -0.07 0.06 -0.01 0.09 -0.01 0.02 12 6 0.02 0.03 -0.03 -0.04 0.03 0.00 0.09 -0.02 0.01 13 6 0.01 0.01 -0.03 0.01 0.00 0.01 -0.02 -0.04 0.01 14 6 0.01 0.00 -0.07 -0.01 -0.06 -0.01 -0.04 -0.02 0.00 15 6 -0.02 -0.08 -0.10 -0.08 -0.03 -0.07 -0.08 0.05 -0.01 16 1 0.05 0.03 -0.05 -0.01 0.00 0.08 -0.03 0.12 -0.19 17 1 0.11 -0.04 -0.07 0.12 0.00 -0.08 -0.22 0.10 0.16 18 1 0.18 0.03 0.12 -0.01 0.02 0.00 -0.14 0.00 -0.07 19 1 0.08 0.35 -0.05 0.09 0.08 -0.04 0.01 0.11 -0.01 20 1 0.03 0.15 -0.15 -0.10 -0.31 0.12 -0.16 -0.25 0.05 21 1 -0.01 0.06 -0.06 -0.16 0.01 -0.15 -0.22 0.09 -0.22 22 1 -0.15 0.01 0.17 0.31 -0.11 -0.14 -0.15 0.07 0.03 23 1 -0.01 -0.22 0.14 0.06 0.32 -0.13 -0.05 -0.03 -0.01 24 1 0.12 -0.12 0.27 0.00 -0.11 0.16 0.08 -0.07 0.08 25 1 -0.14 -0.07 0.08 0.04 0.00 -0.01 0.04 0.08 -0.03 26 1 0.05 0.01 0.10 -0.03 -0.04 0.20 0.01 0.01 -0.38 27 1 0.11 0.00 -0.07 -0.03 0.18 0.02 0.00 -0.27 -0.03 28 1 0.10 0.23 0.19 0.24 -0.10 -0.04 -0.05 -0.03 -0.02 29 1 0.09 -0.01 -0.14 -0.13 0.03 -0.05 -0.08 0.11 -0.01 30 1 0.06 0.03 0.17 -0.08 -0.14 -0.05 0.02 0.15 0.02 19 20 21 A A A Frequencies -- 834.0718 849.8638 883.0283 Red. masses -- 1.5892 2.1187 1.8784 Frc consts -- 0.6514 0.9016 0.8629 IR Inten -- 5.3357 4.4786 27.7590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.08 -0.01 -0.07 0.05 0.02 0.02 2 6 0.00 -0.01 -0.02 0.04 -0.04 0.06 -0.03 0.02 -0.09 3 6 0.00 -0.02 0.04 0.08 0.07 -0.08 -0.03 -0.08 0.07 4 6 0.02 0.02 0.03 0.00 0.01 -0.04 0.05 0.04 0.04 5 6 -0.03 0.03 -0.03 -0.04 0.01 0.06 -0.03 0.05 -0.06 6 6 -0.03 0.01 -0.01 0.01 -0.05 0.02 -0.05 -0.04 0.03 7 1 -0.12 -0.02 -0.06 0.16 -0.06 0.11 -0.15 0.03 -0.11 8 1 0.00 -0.03 -0.14 0.11 0.03 -0.17 0.00 -0.02 -0.19 9 1 0.01 -0.03 -0.01 -0.05 -0.10 -0.11 0.08 -0.23 -0.07 10 6 -0.01 0.06 -0.03 0.01 0.05 -0.02 -0.02 -0.02 0.06 11 6 0.02 0.09 0.08 -0.03 0.12 0.00 0.02 0.05 -0.04 12 6 0.05 0.01 0.03 -0.01 0.01 0.03 0.05 -0.04 0.00 13 6 0.00 -0.01 -0.08 -0.05 -0.06 0.07 -0.05 -0.07 0.11 14 6 -0.04 -0.05 -0.05 -0.06 -0.12 0.01 -0.02 0.03 0.01 15 6 0.06 -0.07 0.03 -0.05 -0.02 -0.08 0.03 0.02 -0.03 16 1 -0.20 0.28 -0.23 -0.12 0.16 -0.04 0.02 0.03 -0.01 17 1 -0.21 0.00 0.15 -0.04 0.11 0.04 -0.04 0.16 0.04 18 1 0.24 0.03 0.17 -0.29 -0.01 -0.12 -0.39 -0.11 -0.23 19 1 -0.14 0.25 0.08 0.06 0.15 -0.02 0.05 0.00 -0.04 20 1 0.01 0.04 -0.01 0.15 0.00 0.13 0.08 0.12 -0.06 21 1 0.04 -0.03 0.03 0.14 -0.11 0.20 0.07 0.02 0.02 22 1 0.17 -0.05 -0.08 -0.12 0.03 0.08 0.24 -0.04 -0.12 23 1 0.00 0.11 -0.08 0.04 -0.23 0.18 -0.06 0.16 -0.15 24 1 0.13 -0.16 0.20 0.03 -0.20 0.25 0.00 0.05 -0.06 25 1 -0.27 -0.08 0.13 0.13 0.12 -0.06 0.24 0.20 -0.11 26 1 -0.04 -0.04 -0.20 -0.06 -0.06 -0.04 0.00 -0.04 -0.21 27 1 -0.17 -0.30 0.05 -0.08 0.06 0.01 0.06 0.09 -0.05 28 1 0.05 -0.15 -0.06 -0.07 0.37 0.15 0.08 -0.33 -0.12 29 1 0.15 -0.17 0.00 -0.06 0.01 -0.06 0.12 0.03 -0.06 30 1 -0.02 -0.06 -0.01 0.22 0.12 -0.02 0.20 0.03 0.08 22 23 24 A A A Frequencies -- 923.7455 926.3257 934.6670 Red. masses -- 1.6883 1.8582 2.0701 Frc consts -- 0.8488 0.9394 1.0655 IR Inten -- 10.8091 8.1349 16.2268 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.01 0.00 0.04 0.04 -0.07 -0.06 -0.02 2 6 0.01 -0.01 -0.03 -0.02 -0.01 0.00 -0.01 0.01 0.02 3 6 -0.04 0.00 0.00 0.03 -0.03 -0.11 0.03 0.07 -0.02 4 6 0.05 0.03 0.00 0.07 0.11 0.09 -0.01 -0.03 0.00 5 6 0.03 -0.03 0.03 -0.02 0.03 0.06 0.02 -0.02 0.01 6 6 -0.05 -0.05 0.04 -0.01 -0.10 -0.07 0.02 0.04 -0.01 7 1 -0.02 0.07 -0.05 -0.21 -0.31 0.00 0.03 -0.01 0.03 8 1 -0.04 -0.04 0.12 0.07 0.03 -0.13 -0.03 -0.03 0.09 9 1 0.02 -0.22 -0.10 -0.10 0.02 -0.04 0.02 0.09 0.07 10 6 0.02 0.02 -0.03 -0.03 -0.02 0.01 -0.01 0.01 0.04 11 6 0.07 0.03 0.09 -0.01 -0.04 0.00 -0.01 0.09 0.05 12 6 -0.08 0.04 -0.03 0.05 -0.04 -0.03 0.06 -0.11 -0.07 13 6 -0.04 0.00 -0.02 0.04 0.04 -0.03 0.02 0.00 0.04 14 6 0.05 -0.04 0.08 -0.01 0.05 0.02 -0.02 0.15 0.06 15 6 -0.05 0.01 -0.07 -0.03 0.02 0.01 0.04 -0.10 -0.08 16 1 -0.15 0.20 -0.18 0.01 -0.06 0.05 -0.33 0.19 0.01 17 1 0.08 -0.31 -0.10 -0.06 0.00 0.03 -0.06 -0.05 0.00 18 1 -0.03 0.11 0.07 0.10 0.06 0.06 -0.11 0.01 -0.05 19 1 0.10 -0.30 -0.02 -0.02 -0.04 0.01 0.07 -0.24 -0.06 20 1 0.03 0.11 -0.09 -0.13 -0.21 -0.02 -0.03 -0.01 -0.01 21 1 0.00 0.09 -0.04 -0.05 -0.24 0.10 -0.03 0.01 -0.03 22 1 0.07 0.06 -0.06 0.36 0.20 -0.32 -0.06 -0.05 0.07 23 1 -0.09 0.06 -0.07 -0.20 -0.29 0.06 0.06 0.00 0.05 24 1 -0.13 0.06 -0.11 -0.09 0.07 -0.04 -0.42 0.27 -0.15 25 1 0.03 -0.28 -0.06 -0.05 -0.03 0.03 0.12 -0.05 -0.06 26 1 0.08 0.18 0.26 0.00 -0.06 -0.13 -0.04 -0.19 -0.22 27 1 0.05 -0.34 -0.06 -0.04 0.00 0.04 -0.01 -0.12 -0.03 28 1 -0.06 -0.06 -0.06 -0.06 0.23 0.10 0.04 0.14 0.07 29 1 -0.13 -0.09 0.00 -0.03 0.00 0.02 0.15 -0.40 -0.06 30 1 0.23 0.18 0.06 0.03 0.28 0.01 -0.09 -0.12 -0.02 25 26 27 A A A Frequencies -- 942.2096 946.9774 963.2222 Red. masses -- 2.1008 2.0583 2.0123 Frc consts -- 1.0988 1.0875 1.1000 IR Inten -- 3.2883 6.5218 5.7002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.12 -0.03 0.01 -0.01 0.03 0.06 0.05 2 6 0.05 -0.05 0.01 0.04 -0.07 0.01 0.07 -0.06 -0.03 3 6 0.02 -0.06 -0.05 -0.07 0.09 -0.06 -0.02 -0.06 0.02 4 6 -0.06 0.00 0.04 0.09 0.04 0.01 -0.05 -0.01 -0.01 5 6 -0.02 0.03 -0.05 0.10 -0.13 0.08 0.00 0.01 -0.04 6 6 0.04 0.09 -0.08 -0.12 0.03 -0.01 0.00 0.03 0.01 7 1 -0.16 -0.16 0.00 -0.05 0.08 -0.08 -0.05 0.07 -0.05 8 1 0.00 0.04 -0.06 -0.24 -0.27 0.41 -0.01 0.03 0.02 9 1 0.00 0.30 0.17 -0.04 -0.17 -0.16 0.02 0.00 0.00 10 6 0.05 0.04 0.00 0.03 0.02 0.01 0.08 0.10 0.01 11 6 0.06 0.05 -0.01 -0.02 0.02 -0.05 -0.07 -0.08 0.03 12 6 -0.10 0.06 0.03 0.00 0.00 0.04 0.01 -0.05 -0.07 13 6 -0.05 -0.07 0.06 0.00 -0.02 0.03 0.08 0.10 0.02 14 6 0.04 -0.02 -0.04 -0.01 0.00 -0.05 -0.08 -0.06 0.01 15 6 0.04 -0.04 -0.02 0.07 -0.03 0.03 -0.03 -0.03 -0.04 16 1 -0.03 0.11 -0.08 0.02 -0.04 0.08 -0.36 -0.15 0.40 17 1 0.14 -0.06 -0.10 0.01 0.15 0.02 0.08 0.05 -0.07 18 1 -0.15 -0.18 -0.15 -0.02 -0.13 -0.07 0.02 0.25 0.10 19 1 0.13 0.03 -0.09 -0.08 0.15 0.03 0.09 0.14 -0.06 20 1 -0.23 -0.12 -0.11 -0.10 0.20 -0.25 -0.03 0.07 -0.08 21 1 -0.13 -0.15 -0.05 -0.09 0.18 -0.16 -0.03 0.04 -0.06 22 1 0.04 0.02 -0.09 0.10 0.10 -0.10 -0.05 -0.01 0.00 23 1 -0.18 -0.17 0.00 -0.22 0.03 -0.07 -0.15 0.02 -0.09 24 1 0.10 -0.05 0.00 0.11 -0.05 0.05 -0.30 -0.12 0.39 25 1 0.14 0.03 -0.07 0.00 0.16 0.02 0.05 0.06 0.02 26 1 0.02 0.13 0.29 -0.05 -0.07 0.00 -0.04 -0.14 0.02 27 1 0.17 -0.06 -0.12 0.02 0.16 -0.01 0.12 0.07 -0.06 28 1 0.07 0.05 0.08 -0.22 0.17 -0.04 0.04 -0.14 -0.03 29 1 0.31 -0.22 -0.10 0.15 -0.06 -0.01 0.07 0.00 -0.06 30 1 -0.12 0.08 0.06 -0.05 -0.04 -0.02 0.19 0.18 0.08 28 29 30 A A A Frequencies -- 1030.1618 1037.2314 1044.1390 Red. masses -- 1.4483 2.0840 1.7891 Frc consts -- 0.9056 1.3210 1.1492 IR Inten -- 2.2025 12.0365 3.0957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.12 0.04 0.10 0.02 0.07 0.02 2 6 -0.03 0.07 -0.02 0.01 -0.08 -0.02 0.05 -0.02 -0.03 3 6 -0.04 -0.01 0.04 -0.04 0.08 -0.03 0.00 -0.03 0.05 4 6 0.06 0.03 -0.04 0.09 -0.03 0.02 -0.01 0.01 -0.05 5 6 -0.03 0.00 0.08 -0.09 -0.05 -0.05 0.00 0.01 0.04 6 6 0.00 -0.06 -0.05 0.07 0.09 0.00 0.00 -0.04 0.00 7 1 0.16 -0.05 0.08 -0.03 0.10 -0.09 0.08 0.07 0.01 8 1 0.04 0.00 -0.05 -0.20 -0.35 -0.19 0.10 0.13 -0.01 9 1 -0.19 0.03 -0.16 -0.17 0.15 -0.15 -0.13 -0.03 -0.14 10 6 0.00 0.03 -0.01 -0.03 -0.06 -0.01 0.04 -0.03 -0.01 11 6 0.03 -0.04 0.04 -0.01 0.01 0.02 0.04 0.08 -0.05 12 6 -0.02 0.01 -0.04 -0.01 -0.01 -0.02 -0.06 -0.04 0.07 13 6 0.01 0.01 0.04 0.04 0.00 -0.01 0.08 -0.03 -0.05 14 6 -0.01 -0.02 -0.04 -0.03 0.02 0.01 -0.05 0.07 0.01 15 6 0.02 0.00 0.02 -0.10 0.07 0.02 -0.10 -0.01 0.02 16 1 -0.16 0.00 0.09 0.09 0.03 -0.11 0.04 0.07 -0.08 17 1 0.09 -0.03 -0.08 0.00 -0.07 -0.02 0.08 0.12 -0.01 18 1 -0.09 0.04 -0.03 0.01 0.08 0.03 0.31 -0.41 -0.11 19 1 0.14 0.12 -0.10 0.16 0.01 -0.10 -0.13 -0.01 0.05 20 1 0.01 -0.14 0.10 0.12 -0.02 0.18 0.03 -0.04 0.05 21 1 0.05 -0.08 0.13 0.09 0.01 0.06 0.04 0.02 0.05 22 1 -0.05 0.21 -0.06 0.18 -0.38 0.15 -0.09 0.06 0.02 23 1 0.31 0.06 0.09 -0.19 0.04 -0.08 0.03 0.07 -0.03 24 1 -0.01 -0.06 0.12 -0.08 0.01 0.05 -0.11 0.07 -0.02 25 1 0.12 0.04 -0.04 0.06 -0.12 -0.04 -0.11 0.14 0.08 26 1 0.05 0.09 0.06 -0.03 -0.08 0.03 -0.20 -0.38 0.17 27 1 0.19 -0.11 -0.12 -0.11 -0.05 0.06 0.19 0.04 -0.15 28 1 -0.35 -0.09 -0.19 -0.18 0.09 -0.06 0.00 -0.12 -0.05 29 1 0.22 -0.10 -0.05 0.17 -0.04 -0.06 -0.09 -0.31 0.07 30 1 -0.35 -0.27 -0.09 -0.12 -0.31 0.06 -0.06 0.16 -0.03 31 32 33 A A A Frequencies -- 1081.5331 1084.3563 1095.1145 Red. masses -- 1.3042 1.2753 1.3496 Frc consts -- 0.8988 0.8835 0.9536 IR Inten -- 0.8525 0.4446 8.0654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.01 0.03 0.03 -0.02 0.01 0.03 0.03 2 6 -0.05 0.03 -0.01 0.00 -0.02 0.02 0.04 -0.02 -0.06 3 6 -0.05 0.05 -0.03 0.03 -0.01 -0.01 0.00 0.00 0.02 4 6 0.05 -0.04 0.03 -0.02 0.01 0.01 0.01 0.02 0.01 5 6 -0.03 0.00 -0.01 0.02 0.00 -0.02 -0.03 -0.03 -0.01 6 6 0.05 0.01 0.00 -0.01 -0.01 0.02 0.02 0.04 0.01 7 1 0.01 -0.01 0.00 -0.04 0.04 -0.03 0.01 -0.10 0.05 8 1 -0.13 -0.23 -0.10 0.07 0.12 0.04 0.05 0.08 -0.02 9 1 0.10 0.08 0.15 -0.02 -0.06 -0.06 0.12 0.04 0.14 10 6 -0.02 0.01 -0.03 -0.02 -0.02 0.01 0.03 0.01 0.03 11 6 0.03 -0.01 0.03 -0.03 -0.04 0.04 -0.03 0.01 -0.04 12 6 -0.01 0.00 -0.01 0.04 0.04 -0.02 0.02 0.00 0.04 13 6 0.01 0.01 0.01 -0.01 0.00 0.00 -0.04 0.01 -0.03 14 6 0.01 0.00 -0.01 0.01 -0.02 0.00 0.04 -0.02 0.05 15 6 0.01 -0.02 0.01 -0.06 0.06 -0.02 -0.01 -0.01 -0.07 16 1 -0.32 0.02 0.18 -0.20 -0.03 0.16 -0.03 -0.04 0.08 17 1 0.09 0.11 -0.05 0.07 0.17 -0.03 -0.08 0.05 0.08 18 1 0.07 -0.15 -0.06 -0.06 0.15 0.05 0.04 0.02 0.04 19 1 -0.18 0.01 0.11 -0.23 -0.02 0.14 -0.12 -0.13 0.10 20 1 0.06 -0.07 0.12 0.04 0.04 0.02 -0.17 0.00 -0.18 21 1 0.11 0.05 0.07 -0.03 0.01 -0.05 -0.17 -0.25 -0.03 22 1 0.09 -0.17 0.07 0.01 -0.05 0.02 0.05 -0.07 0.02 23 1 -0.03 0.02 0.00 -0.08 -0.04 -0.02 0.36 0.00 0.13 24 1 0.16 0.00 -0.10 0.44 -0.02 -0.28 0.07 0.02 -0.11 25 1 -0.06 0.22 0.07 -0.02 0.08 0.01 -0.13 0.00 0.05 26 1 0.00 0.00 0.03 0.00 -0.01 -0.02 0.00 0.02 -0.07 27 1 0.38 -0.09 -0.26 0.17 -0.01 -0.11 -0.04 0.13 0.02 28 1 -0.10 0.05 -0.03 0.16 0.03 0.08 -0.58 -0.01 -0.26 29 1 -0.22 0.12 0.07 0.17 -0.54 -0.01 -0.10 -0.09 0.00 30 1 0.22 0.30 0.04 -0.11 -0.18 -0.04 0.17 -0.12 0.11 34 35 36 A A A Frequencies -- 1098.1480 1110.0195 1135.0981 Red. masses -- 1.6813 1.3207 1.2363 Frc consts -- 1.1946 0.9588 0.9385 IR Inten -- 3.8779 3.0841 2.9074 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.05 -0.03 -0.05 0.02 0.07 0.01 0.01 2 6 -0.04 0.03 0.04 0.03 0.00 -0.03 0.00 0.00 0.03 3 6 0.03 -0.02 -0.04 -0.03 0.02 0.03 -0.04 0.04 0.02 4 6 -0.04 0.02 0.07 0.01 -0.02 -0.03 0.01 -0.04 0.01 5 6 0.03 -0.02 -0.07 -0.01 0.02 0.04 0.00 0.03 -0.03 6 6 -0.03 0.04 0.06 0.00 0.00 -0.05 -0.01 0.00 -0.02 7 1 -0.14 -0.13 0.01 0.11 -0.10 0.08 0.12 -0.41 0.21 8 1 0.06 0.13 0.07 -0.07 -0.13 -0.05 -0.18 -0.28 -0.11 9 1 0.17 -0.12 0.10 0.08 0.07 0.12 0.17 -0.02 0.16 10 6 -0.03 -0.04 -0.06 0.02 -0.02 0.01 0.00 -0.01 -0.01 11 6 0.05 0.00 0.05 -0.02 -0.01 0.04 0.00 0.02 -0.03 12 6 -0.04 -0.01 -0.04 0.00 0.03 -0.03 0.00 -0.02 0.04 13 6 0.07 -0.01 0.03 0.04 -0.03 0.01 -0.02 0.02 -0.02 14 6 -0.08 0.02 -0.01 -0.06 0.02 0.01 0.01 -0.02 0.03 15 6 0.02 0.03 0.03 0.02 0.03 -0.02 -0.02 0.03 -0.02 16 1 0.02 0.08 -0.13 0.22 0.01 -0.17 -0.09 0.00 0.06 17 1 0.17 0.08 -0.13 0.14 0.18 -0.09 -0.06 -0.02 0.06 18 1 -0.02 0.00 -0.03 -0.17 0.32 0.09 0.06 -0.02 0.02 19 1 -0.08 0.13 0.03 -0.20 0.05 0.10 0.03 -0.07 0.00 20 1 -0.06 0.14 -0.15 -0.09 -0.06 -0.07 -0.09 -0.01 -0.12 21 1 -0.21 -0.15 -0.17 0.07 0.03 0.07 0.05 0.10 -0.02 22 1 0.10 -0.01 -0.06 -0.10 0.15 -0.04 -0.15 0.48 -0.23 23 1 0.22 -0.15 0.15 0.05 0.10 -0.01 -0.04 0.07 -0.01 24 1 -0.07 -0.01 0.09 0.21 0.00 -0.13 -0.07 -0.01 0.04 25 1 0.10 0.03 -0.02 0.15 -0.19 -0.09 -0.09 0.02 0.04 26 1 -0.15 -0.32 0.17 -0.17 -0.36 0.14 -0.01 -0.01 -0.03 27 1 0.14 -0.18 -0.10 -0.18 -0.05 0.14 0.12 0.04 -0.10 28 1 -0.14 0.09 -0.02 -0.04 -0.05 -0.04 0.22 -0.03 0.08 29 1 -0.07 0.26 0.02 0.11 -0.02 -0.05 0.01 -0.02 -0.02 30 1 0.04 -0.36 0.02 0.16 0.27 0.03 0.00 -0.31 0.03 37 38 39 A A A Frequencies -- 1142.3235 1154.2902 1166.2725 Red. masses -- 1.4190 1.5138 1.3421 Frc consts -- 1.0910 1.1883 1.0756 IR Inten -- 9.9373 0.4313 0.0359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.08 -0.03 -0.08 0.01 -0.01 0.03 -0.03 2 6 -0.01 0.00 -0.02 -0.02 0.06 0.01 -0.02 0.02 0.02 3 6 -0.02 0.03 -0.02 0.02 -0.05 -0.03 -0.02 0.00 -0.02 4 6 -0.01 -0.05 0.05 -0.06 0.04 0.05 0.02 -0.02 0.00 5 6 0.02 0.04 -0.01 0.03 -0.03 -0.05 -0.01 0.03 0.04 6 6 -0.01 -0.04 0.02 0.00 0.03 -0.01 0.00 -0.05 0.00 7 1 -0.03 -0.08 0.04 -0.18 0.09 -0.08 -0.01 0.15 -0.07 8 1 -0.02 -0.03 0.00 -0.19 -0.25 0.05 0.08 0.10 -0.01 9 1 0.30 -0.06 0.33 -0.19 0.02 -0.22 0.13 -0.01 0.17 10 6 -0.01 0.02 0.03 0.02 0.03 0.02 -0.01 0.01 -0.02 11 6 0.01 -0.02 -0.02 0.02 0.00 -0.05 0.02 0.01 -0.05 12 6 -0.01 0.00 0.00 0.00 0.00 0.08 0.01 -0.02 0.10 13 6 0.03 -0.01 0.00 0.01 -0.02 -0.04 -0.03 0.00 -0.04 14 6 -0.04 0.00 -0.03 -0.03 -0.01 0.04 0.00 -0.01 0.02 15 6 -0.05 0.08 0.07 0.00 0.04 -0.03 0.04 0.01 -0.02 16 1 0.13 -0.05 -0.03 0.09 -0.06 0.02 0.00 -0.02 0.04 17 1 -0.06 -0.18 0.02 -0.06 0.00 0.10 -0.07 0.09 0.12 18 1 0.07 -0.10 -0.04 0.00 0.13 0.08 -0.12 0.33 0.14 19 1 0.21 0.07 -0.16 0.00 -0.05 0.01 0.08 -0.03 -0.05 20 1 -0.04 0.04 -0.11 0.35 0.04 0.39 -0.17 -0.05 -0.19 21 1 0.08 0.11 0.01 0.01 0.12 -0.10 0.10 0.06 0.10 22 1 0.05 -0.14 0.07 0.01 0.16 -0.12 0.06 -0.27 0.15 23 1 0.15 -0.02 0.07 0.28 -0.12 0.14 -0.17 -0.03 -0.05 24 1 -0.09 -0.04 0.15 -0.05 -0.01 0.04 -0.09 0.01 0.04 25 1 0.05 0.00 -0.02 0.01 -0.23 -0.04 0.01 -0.34 -0.07 26 1 0.09 0.19 -0.03 -0.04 -0.05 0.02 -0.12 -0.23 0.03 27 1 -0.04 0.00 0.02 0.19 0.06 -0.14 0.35 0.06 -0.25 28 1 -0.19 0.05 -0.06 -0.07 0.03 -0.01 -0.02 0.01 -0.01 29 1 0.28 -0.46 0.02 0.17 -0.11 -0.07 0.10 0.11 -0.06 30 1 0.08 0.28 -0.08 0.16 0.07 0.07 -0.21 -0.07 -0.09 40 41 42 A A A Frequencies -- 1172.0281 1182.2413 1187.2769 Red. masses -- 1.3370 1.4177 1.9719 Frc consts -- 1.0821 1.1675 1.6377 IR Inten -- 2.4294 0.9432 2.8511 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.01 -0.04 -0.01 -0.02 -0.04 0.08 -0.04 2 6 0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 0.07 0.05 3 6 0.03 -0.05 -0.03 -0.04 0.02 0.00 -0.07 -0.01 -0.03 4 6 -0.07 0.03 0.04 0.04 -0.04 0.01 0.05 -0.04 0.03 5 6 0.00 0.03 0.01 0.00 -0.01 -0.04 -0.02 0.00 -0.04 6 6 0.02 -0.05 -0.01 0.00 0.01 0.03 0.05 -0.04 0.05 7 1 -0.19 0.21 -0.12 0.07 -0.18 0.08 0.01 -0.14 0.03 8 1 -0.24 -0.34 -0.03 0.10 0.14 0.01 0.02 0.02 -0.04 9 1 0.11 0.00 0.14 -0.04 -0.02 -0.04 0.05 -0.02 0.05 10 6 0.02 0.01 0.01 0.01 0.05 0.01 0.05 0.11 0.06 11 6 -0.01 -0.01 0.03 0.00 -0.05 0.04 0.02 -0.04 -0.03 12 6 0.01 0.01 -0.04 0.03 0.04 -0.01 -0.03 0.02 -0.01 13 6 -0.05 0.01 0.00 -0.09 -0.02 -0.05 0.07 -0.04 0.02 14 6 0.05 -0.01 0.00 0.06 -0.02 0.02 -0.07 -0.01 0.03 15 6 0.00 -0.03 -0.03 0.01 0.01 0.01 0.05 -0.03 -0.11 16 1 0.05 0.02 -0.05 0.17 -0.03 -0.08 0.26 -0.07 -0.07 17 1 0.12 0.22 -0.09 0.21 0.49 -0.10 0.03 -0.08 -0.03 18 1 -0.01 -0.06 -0.04 0.01 -0.07 -0.03 0.07 -0.15 -0.05 19 1 0.05 -0.05 -0.02 0.34 -0.11 -0.18 -0.48 0.00 0.28 20 1 -0.07 -0.07 -0.08 0.16 0.05 0.17 0.11 -0.06 0.17 21 1 0.29 0.43 0.08 -0.11 -0.17 -0.06 0.05 0.01 0.02 22 1 -0.01 -0.02 0.01 0.03 0.01 -0.02 0.04 -0.05 0.02 23 1 0.16 -0.13 0.10 -0.17 0.02 -0.05 -0.37 -0.06 -0.08 24 1 -0.04 0.01 -0.01 -0.21 0.00 0.12 -0.09 -0.01 0.05 25 1 -0.12 0.17 0.06 -0.21 0.10 0.05 0.12 -0.08 -0.03 26 1 -0.07 -0.15 0.02 -0.14 -0.28 0.02 0.08 0.18 0.03 27 1 -0.17 -0.03 0.13 -0.01 -0.05 0.04 -0.16 0.00 0.12 28 1 -0.13 0.02 -0.04 -0.03 -0.01 -0.02 -0.11 -0.03 -0.06 29 1 -0.15 -0.02 0.04 0.03 -0.15 0.03 -0.09 -0.13 -0.02 30 1 -0.25 -0.08 -0.08 0.02 0.05 0.00 -0.18 -0.27 -0.04 43 44 45 A A A Frequencies -- 1193.2389 1198.5719 1208.9946 Red. masses -- 1.6270 2.1470 1.7307 Frc consts -- 1.3649 1.8172 1.4905 IR Inten -- 1.0033 0.9338 0.0938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 0.03 0.01 -0.01 0.01 -0.02 0.05 2 6 -0.04 0.04 0.03 0.00 -0.02 0.00 -0.01 -0.05 -0.02 3 6 0.03 -0.04 0.00 0.03 -0.01 0.01 -0.02 0.05 -0.01 4 6 0.02 0.07 -0.07 -0.01 0.04 -0.02 -0.02 -0.08 0.05 5 6 -0.06 -0.05 0.09 -0.03 -0.03 0.01 0.09 0.11 0.01 6 6 0.02 0.02 -0.04 0.02 0.01 0.01 -0.07 -0.03 -0.09 7 1 0.00 0.39 -0.17 0.00 0.06 -0.02 0.00 -0.09 0.07 8 1 -0.05 -0.09 -0.01 -0.07 -0.11 -0.03 0.14 0.20 0.04 9 1 0.11 0.05 0.12 0.06 -0.01 0.06 -0.19 0.02 -0.22 10 6 -0.03 0.03 0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 11 6 0.01 -0.03 0.01 -0.06 -0.05 0.05 -0.01 -0.02 0.02 12 6 -0.01 0.00 -0.02 0.08 0.17 0.03 0.02 0.03 -0.01 13 6 0.01 0.00 -0.01 0.03 -0.17 -0.07 0.00 -0.03 -0.02 14 6 -0.02 -0.05 0.07 -0.08 0.08 -0.02 0.00 -0.02 0.08 15 6 0.01 0.09 -0.03 -0.02 -0.05 0.03 0.00 0.03 -0.04 16 1 0.18 -0.03 -0.10 -0.22 -0.02 0.16 -0.06 0.00 0.03 17 1 0.05 0.01 -0.05 0.12 0.32 0.00 0.08 0.13 -0.04 18 1 0.13 -0.21 -0.05 0.09 -0.25 -0.11 0.15 -0.25 -0.07 19 1 -0.06 -0.08 0.07 0.07 0.01 -0.10 -0.20 -0.12 0.17 20 1 -0.22 -0.09 -0.19 -0.12 -0.02 -0.14 -0.03 0.01 -0.09 21 1 -0.06 -0.17 0.10 0.01 0.02 0.02 0.12 0.22 0.00 22 1 -0.01 -0.01 0.02 -0.03 0.08 -0.04 0.04 -0.23 0.12 23 1 -0.05 0.02 -0.06 0.05 0.02 0.00 0.16 -0.02 0.08 24 1 -0.15 -0.03 0.14 -0.19 0.05 0.05 -0.15 0.01 0.08 25 1 -0.13 0.22 0.09 0.19 -0.47 -0.18 -0.06 0.05 0.03 26 1 0.01 0.01 -0.01 0.16 0.32 -0.07 0.05 0.11 -0.03 27 1 0.05 -0.06 -0.03 0.09 0.09 -0.02 0.00 -0.01 0.01 28 1 0.22 0.00 0.10 0.07 0.00 0.03 -0.05 0.03 -0.02 29 1 0.25 -0.08 -0.10 -0.18 0.04 0.08 0.41 0.33 -0.25 30 1 0.33 -0.23 0.14 0.07 -0.05 0.03 0.04 -0.07 0.05 46 47 48 A A A Frequencies -- 1239.3260 1248.2759 1252.1060 Red. masses -- 1.1515 1.5117 1.4579 Frc consts -- 1.0420 1.3878 1.3467 IR Inten -- 0.6630 5.9819 1.3652 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.03 0.00 0.02 0.04 0.01 0.03 2 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 0.00 3 6 0.01 -0.01 0.01 -0.08 0.03 -0.05 -0.05 0.02 -0.03 4 6 0.01 0.02 -0.02 0.04 -0.08 0.03 0.03 -0.06 0.01 5 6 -0.02 -0.04 -0.01 0.02 0.07 0.03 0.02 0.05 0.02 6 6 -0.01 0.01 0.05 -0.04 -0.01 -0.05 -0.05 -0.02 -0.02 7 1 0.00 0.08 -0.05 -0.04 0.38 -0.17 -0.03 0.32 -0.15 8 1 -0.06 -0.08 0.00 -0.01 -0.02 -0.03 -0.04 -0.07 -0.03 9 1 0.20 -0.02 0.25 0.01 0.00 0.00 0.07 0.06 0.19 10 6 0.00 -0.03 -0.01 0.02 0.01 0.02 0.03 0.00 -0.01 11 6 0.03 0.02 -0.01 0.06 0.02 -0.04 -0.07 -0.02 0.03 12 6 -0.01 -0.02 0.01 -0.03 -0.05 0.02 0.03 0.07 -0.02 13 6 -0.01 0.02 0.00 -0.01 0.04 0.01 0.02 -0.07 -0.01 14 6 0.03 -0.01 0.02 0.02 0.00 -0.05 -0.04 0.02 0.04 15 6 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.01 -0.03 16 1 -0.16 0.01 0.12 -0.09 -0.05 0.19 0.04 0.07 -0.19 17 1 0.08 0.19 -0.04 0.13 0.29 -0.06 -0.17 -0.35 0.07 18 1 0.07 -0.11 -0.02 -0.02 0.00 -0.02 -0.02 0.05 0.03 19 1 -0.18 -0.04 0.14 -0.04 0.08 0.00 0.10 -0.10 -0.07 20 1 0.14 0.06 0.14 0.00 -0.01 0.01 0.17 0.12 0.08 21 1 -0.14 -0.22 -0.03 -0.15 -0.27 0.01 -0.21 -0.33 -0.02 22 1 -0.02 0.10 -0.05 0.01 0.05 -0.04 -0.02 0.10 -0.05 23 1 0.02 0.03 -0.02 0.21 -0.14 0.17 0.07 -0.14 0.13 24 1 -0.07 0.01 0.01 -0.02 -0.01 0.00 0.08 -0.01 0.01 25 1 0.04 -0.12 -0.04 0.09 -0.27 -0.08 -0.11 0.30 0.09 26 1 0.03 0.06 -0.01 0.03 0.07 0.01 -0.04 -0.09 0.02 27 1 -0.14 -0.04 0.09 -0.24 -0.13 0.14 0.17 0.20 -0.07 28 1 0.03 0.00 0.02 0.23 -0.10 0.00 0.09 -0.12 -0.07 29 1 0.37 0.24 -0.22 -0.22 -0.19 0.13 -0.09 0.05 0.01 30 1 -0.38 0.31 -0.22 0.15 -0.17 0.09 -0.23 0.07 -0.10 49 50 51 A A A Frequencies -- 1269.6331 1271.3146 1275.9201 Red. masses -- 1.3932 1.1931 1.3506 Frc consts -- 1.3232 1.1362 1.2955 IR Inten -- 3.1210 27.7397 10.4401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.02 -0.01 2 6 0.00 -0.06 -0.02 0.00 0.03 0.01 -0.01 -0.04 -0.01 3 6 -0.04 0.06 -0.01 0.01 0.06 0.00 -0.07 -0.01 -0.03 4 6 0.02 0.01 0.01 -0.01 0.03 -0.01 0.04 -0.01 0.03 5 6 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 -0.04 -0.02 -0.02 6 6 0.04 0.04 0.05 0.02 0.01 0.02 0.04 0.02 0.06 7 1 -0.02 0.02 -0.01 0.02 -0.05 0.04 -0.08 0.05 -0.06 8 1 0.00 0.05 0.04 -0.01 0.06 0.10 0.06 0.10 -0.02 9 1 0.04 -0.22 -0.21 -0.01 -0.03 -0.05 -0.03 -0.11 -0.15 10 6 -0.01 0.04 0.00 0.01 -0.03 -0.01 0.00 0.05 0.01 11 6 -0.04 -0.03 0.03 0.03 0.02 -0.02 0.00 0.02 -0.02 12 6 0.02 -0.01 -0.02 -0.02 0.01 0.01 -0.01 0.03 0.01 13 6 -0.04 0.02 0.03 0.02 -0.01 -0.02 0.02 -0.03 -0.02 14 6 0.07 -0.02 -0.04 -0.05 0.02 0.04 -0.03 0.03 0.03 15 6 -0.03 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.05 -0.01 16 1 0.16 0.07 -0.28 -0.14 -0.03 0.17 0.21 -0.20 0.28 17 1 -0.09 -0.01 0.05 0.05 0.00 -0.03 0.09 -0.13 -0.05 18 1 0.04 -0.03 0.04 -0.01 0.02 -0.01 -0.06 0.08 0.00 19 1 -0.21 0.18 0.15 0.18 -0.14 -0.12 0.11 -0.20 -0.08 20 1 -0.24 -0.21 0.01 -0.07 -0.03 -0.05 -0.18 -0.09 -0.09 21 1 0.09 0.04 0.05 0.13 0.06 0.07 0.06 0.06 0.03 22 1 0.00 0.07 -0.04 0.02 -0.01 -0.01 -0.01 0.10 -0.03 23 1 0.22 -0.22 0.27 -0.23 -0.44 0.31 0.39 0.17 -0.02 24 1 -0.25 0.06 -0.03 0.22 -0.03 -0.02 0.22 -0.04 0.02 25 1 0.13 -0.05 -0.08 -0.09 0.07 0.06 -0.12 0.13 0.08 26 1 0.00 -0.05 0.04 -0.01 0.02 -0.02 -0.06 -0.04 -0.11 27 1 0.22 0.16 -0.10 -0.16 -0.07 0.09 -0.08 -0.35 -0.08 28 1 0.28 -0.23 -0.09 0.10 -0.44 -0.35 0.19 0.17 0.24 29 1 0.06 -0.01 -0.03 0.12 0.08 -0.06 0.08 0.10 -0.06 30 1 -0.05 0.13 -0.04 0.04 0.00 0.00 -0.11 0.09 -0.06 52 53 54 A A A Frequencies -- 1279.4906 1284.1355 1285.4648 Red. masses -- 1.1903 1.2238 1.1403 Frc consts -- 1.1481 1.1890 1.1102 IR Inten -- 8.6036 27.8507 30.1064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.03 -0.02 0.03 0.01 0.01 0.01 2 6 -0.01 -0.04 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.03 0.02 0.02 0.03 0.00 0.01 4 6 -0.02 0.02 0.00 -0.02 0.02 -0.03 -0.06 -0.02 0.00 5 6 -0.03 -0.02 -0.03 0.03 0.00 0.03 0.02 0.04 -0.04 6 6 0.02 -0.08 0.03 -0.03 0.01 -0.02 -0.02 0.02 -0.02 7 1 0.17 0.06 0.11 0.04 -0.08 0.05 0.29 0.16 0.16 8 1 -0.08 0.03 0.17 0.02 -0.11 -0.14 -0.20 -0.01 0.36 9 1 -0.30 0.47 0.21 0.06 -0.02 0.04 0.13 -0.16 -0.04 10 6 -0.02 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 -0.05 0.05 0.01 -0.02 0.02 0.00 12 6 0.00 -0.02 0.00 0.03 0.01 -0.03 0.00 0.03 0.02 13 6 -0.01 0.02 0.01 0.02 0.00 0.01 -0.02 -0.02 0.00 14 6 0.02 0.00 -0.02 0.02 -0.01 -0.02 0.01 -0.01 0.00 15 6 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 16 1 0.14 -0.04 -0.01 0.36 -0.23 0.29 0.10 -0.10 0.16 17 1 0.00 0.03 0.00 -0.18 0.02 0.09 0.12 -0.15 -0.07 18 1 -0.02 -0.02 -0.03 -0.19 -0.06 -0.20 0.12 0.03 0.14 19 1 -0.08 -0.04 0.04 -0.10 0.05 0.07 -0.01 0.13 0.02 20 1 0.26 0.43 -0.30 0.04 0.00 0.07 -0.05 -0.15 0.15 21 1 0.17 -0.07 0.13 -0.17 0.04 -0.13 0.20 -0.27 0.22 22 1 0.16 0.01 -0.17 0.00 -0.09 0.05 0.23 -0.06 -0.23 23 1 0.11 -0.04 0.08 -0.11 -0.11 0.07 -0.11 0.04 -0.06 24 1 0.00 -0.02 0.06 -0.14 0.01 0.05 -0.11 0.05 -0.09 25 1 0.02 -0.07 -0.01 -0.16 -0.13 0.12 0.14 0.13 -0.09 26 1 0.01 0.01 0.00 0.05 0.00 0.15 -0.08 -0.06 -0.19 27 1 0.07 -0.08 -0.08 0.05 -0.47 -0.22 -0.02 -0.19 -0.06 28 1 0.12 -0.05 0.00 0.00 -0.12 -0.12 -0.10 0.04 -0.02 29 1 0.02 0.02 -0.01 -0.12 -0.05 0.05 -0.02 0.01 0.01 30 1 0.05 -0.02 0.03 -0.10 0.06 -0.04 0.01 -0.03 0.01 55 56 57 A A A Frequencies -- 1286.7994 1290.0701 1293.9827 Red. masses -- 1.1199 1.1321 1.1343 Frc consts -- 1.0925 1.1101 1.1190 IR Inten -- 15.8756 10.2612 15.4546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.02 2 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.01 3 6 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 4 6 0.00 0.02 -0.02 0.03 0.00 0.01 -0.06 -0.01 0.01 5 6 0.01 -0.01 0.04 -0.01 -0.01 0.00 0.01 -0.01 0.04 6 6 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.01 0.00 0.02 7 1 -0.08 -0.10 -0.02 -0.19 -0.05 -0.12 0.39 0.19 0.23 8 1 0.09 -0.08 -0.25 0.04 0.03 -0.03 0.12 -0.10 -0.33 9 1 -0.03 0.09 0.07 -0.07 0.11 0.05 0.02 -0.04 -0.02 10 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.01 11 6 -0.01 0.00 0.01 0.01 0.03 -0.02 0.02 -0.01 -0.01 12 6 -0.02 0.01 0.05 0.02 0.02 -0.03 0.00 -0.02 -0.02 13 6 -0.04 -0.01 0.01 -0.04 -0.04 -0.02 -0.02 -0.01 -0.01 14 6 0.02 0.01 -0.03 -0.01 -0.03 0.04 -0.01 0.02 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.00 16 1 0.09 -0.04 0.03 0.01 -0.09 0.19 -0.01 0.01 -0.03 17 1 0.39 -0.22 -0.20 -0.23 0.05 0.11 -0.16 0.11 0.08 18 1 0.20 0.06 0.22 0.28 0.03 0.26 0.14 0.03 0.14 19 1 -0.10 -0.07 0.04 0.12 0.37 0.00 0.05 -0.10 -0.05 20 1 0.08 0.08 -0.01 0.06 0.10 -0.07 -0.03 -0.04 0.02 21 1 -0.20 0.13 -0.18 0.00 0.03 -0.01 -0.24 0.20 -0.22 22 1 -0.08 -0.04 0.11 -0.15 0.08 0.12 0.36 -0.12 -0.30 23 1 -0.03 -0.08 0.07 0.00 -0.02 0.01 0.02 0.01 0.01 24 1 -0.03 -0.03 0.11 -0.16 0.14 -0.35 0.13 -0.02 0.00 25 1 0.25 0.13 -0.17 0.24 0.26 -0.18 0.13 0.11 -0.10 26 1 -0.14 -0.05 -0.47 0.04 -0.04 0.26 0.05 0.00 0.21 27 1 0.03 -0.08 -0.05 -0.09 -0.17 -0.01 -0.02 0.03 0.03 28 1 0.04 -0.09 -0.07 0.00 -0.01 -0.01 0.03 0.01 0.02 29 1 -0.05 -0.02 0.02 0.06 0.04 -0.02 0.07 0.05 -0.04 30 1 0.00 0.00 0.00 0.06 -0.04 0.03 0.02 -0.02 0.00 58 59 60 A A A Frequencies -- 1295.6217 1300.4072 1311.6595 Red. masses -- 1.3061 1.4594 1.5915 Frc consts -- 1.2917 1.4541 1.6132 IR Inten -- 22.8199 8.0909 3.2433 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 0.05 -0.09 0.05 -0.04 -0.01 -0.02 2 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.04 0.05 0.02 3 6 -0.03 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.01 4 6 -0.02 0.01 0.01 0.00 0.02 0.00 0.01 -0.09 0.06 5 6 -0.01 -0.03 0.01 -0.01 -0.02 -0.02 -0.04 -0.02 -0.01 6 6 0.01 0.01 0.02 -0.01 0.04 0.00 0.04 0.00 0.03 7 1 0.16 0.05 0.11 0.01 -0.09 0.04 0.00 0.31 -0.09 8 1 0.09 0.03 -0.12 0.00 0.11 0.14 0.17 0.15 -0.14 9 1 -0.10 0.06 -0.04 -0.08 0.01 -0.09 -0.10 0.05 -0.07 10 6 0.00 -0.02 0.00 -0.01 -0.04 0.00 0.02 -0.09 -0.03 11 6 0.02 -0.01 -0.01 0.02 0.02 -0.01 -0.01 0.02 -0.01 12 6 -0.03 0.01 0.03 0.00 -0.02 -0.01 0.04 0.09 -0.01 13 6 0.05 -0.02 -0.02 -0.02 -0.04 -0.01 -0.03 0.00 0.03 14 6 -0.02 -0.07 0.05 -0.01 0.01 -0.02 0.06 0.00 -0.05 15 6 0.05 0.06 -0.04 0.07 0.10 -0.06 -0.01 0.06 0.02 16 1 -0.13 0.04 -0.01 -0.09 0.01 0.05 -0.20 -0.03 0.20 17 1 0.22 -0.06 -0.11 -0.13 0.15 0.06 -0.09 -0.30 0.05 18 1 -0.16 0.05 -0.11 0.16 0.08 0.22 -0.08 -0.10 -0.11 19 1 0.09 0.46 0.03 -0.14 -0.28 0.03 -0.20 -0.06 0.11 20 1 -0.04 0.07 -0.13 -0.10 0.04 -0.15 -0.06 0.01 -0.10 21 1 -0.06 0.14 -0.09 0.12 0.00 0.07 0.01 0.20 -0.04 22 1 0.17 -0.06 -0.13 0.04 -0.07 0.03 0.01 0.30 -0.23 23 1 0.08 0.00 0.03 0.06 0.01 0.01 -0.14 0.00 -0.06 24 1 -0.26 0.13 -0.33 -0.06 -0.11 0.39 -0.19 -0.03 0.22 25 1 -0.22 0.00 0.16 0.18 0.18 -0.14 -0.01 -0.10 0.02 26 1 -0.02 0.08 -0.20 0.08 0.07 0.18 -0.15 -0.28 0.00 27 1 -0.05 0.08 0.08 -0.06 -0.01 0.04 -0.12 -0.04 0.05 28 1 0.07 0.00 0.03 0.06 0.01 0.04 -0.20 0.04 -0.06 29 1 -0.14 -0.11 0.08 -0.31 -0.20 0.15 0.07 -0.04 -0.01 30 1 -0.19 0.15 -0.09 -0.29 0.22 -0.14 0.10 0.01 0.04 61 62 63 A A A Frequencies -- 1321.2698 1326.6305 1335.1202 Red. masses -- 1.5704 1.5860 1.4972 Frc consts -- 1.6153 1.6446 1.5725 IR Inten -- 16.8591 9.6990 14.5351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.01 0.05 -0.04 0.02 -0.03 -0.01 -0.03 2 6 -0.01 -0.03 0.00 -0.01 0.05 0.02 -0.01 0.01 0.00 3 6 -0.04 -0.01 -0.01 -0.07 -0.03 -0.02 0.02 -0.01 0.01 4 6 -0.01 0.07 -0.04 0.00 0.06 -0.02 -0.02 0.00 -0.02 5 6 0.02 -0.01 0.01 0.00 -0.02 0.01 0.06 0.12 -0.01 6 6 -0.01 -0.02 -0.02 -0.03 0.01 -0.03 0.07 -0.04 0.12 7 1 0.04 -0.21 0.09 0.05 -0.19 0.10 -0.01 -0.08 0.01 8 1 -0.07 -0.09 0.04 0.01 0.05 0.08 -0.30 -0.45 -0.09 9 1 0.08 0.01 0.10 0.04 0.02 0.06 -0.32 -0.03 -0.35 10 6 0.00 0.00 0.01 0.04 0.03 0.02 0.00 0.00 0.00 11 6 0.07 -0.03 -0.05 0.02 -0.03 -0.02 0.02 -0.01 -0.01 12 6 -0.01 0.07 0.00 0.05 0.08 -0.02 0.01 0.02 0.00 13 6 0.03 -0.10 -0.01 -0.05 0.09 0.04 -0.01 0.01 0.01 14 6 0.08 0.03 -0.05 -0.03 -0.03 0.02 0.00 -0.01 0.00 15 6 -0.03 0.00 0.03 -0.02 -0.02 -0.02 0.01 0.01 0.00 16 1 -0.26 0.01 0.12 -0.08 -0.03 0.07 -0.07 0.00 0.03 17 1 -0.09 -0.14 0.03 -0.10 -0.31 0.05 -0.03 -0.07 0.01 18 1 -0.24 0.30 0.04 0.16 -0.41 -0.17 0.01 -0.05 -0.02 19 1 -0.19 -0.01 0.12 0.08 0.03 -0.05 -0.01 -0.01 0.01 20 1 0.11 -0.02 0.14 0.02 0.04 -0.02 -0.23 0.03 -0.32 21 1 0.00 -0.05 0.00 0.05 0.02 0.02 -0.23 -0.37 -0.05 22 1 0.06 -0.25 0.14 0.10 -0.25 0.11 -0.05 -0.12 0.11 23 1 0.18 0.00 0.06 0.12 0.01 0.02 -0.07 0.01 -0.03 24 1 -0.29 0.03 0.15 0.18 -0.02 -0.12 0.01 -0.01 0.01 25 1 -0.15 0.22 0.12 0.13 -0.31 -0.09 0.01 -0.03 0.00 26 1 -0.07 -0.14 0.13 -0.20 -0.40 0.01 -0.04 -0.09 0.02 27 1 -0.17 0.07 0.15 -0.08 0.05 0.07 -0.04 0.01 0.03 28 1 0.21 -0.03 0.08 0.16 -0.01 0.09 -0.04 0.00 -0.02 29 1 0.07 -0.01 -0.02 -0.04 -0.04 0.01 0.06 -0.01 -0.02 30 1 0.14 -0.11 0.08 -0.06 -0.01 -0.03 -0.06 0.10 -0.05 64 65 66 A A A Frequencies -- 1344.3224 1389.1178 1892.2751 Red. masses -- 3.7347 4.7555 11.4640 Frc consts -- 3.9766 5.4067 24.1855 IR Inten -- 5.7945 10.3235 2.5978 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.20 0.02 0.05 0.01 0.04 0.03 -0.07 -0.01 2 6 -0.07 0.16 0.04 -0.19 -0.19 -0.10 0.66 0.12 0.06 3 6 0.02 -0.03 0.00 0.23 0.13 0.08 -0.11 -0.07 -0.03 4 6 0.01 -0.03 0.02 -0.01 -0.06 0.01 -0.01 0.00 0.00 5 6 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.04 0.04 -0.01 -0.02 0.01 -0.02 0.00 0.01 0.00 7 1 -0.03 0.05 -0.04 -0.07 0.18 -0.11 0.00 -0.01 0.01 8 1 0.06 0.14 0.06 0.04 0.06 0.00 0.00 0.00 0.00 9 1 -0.15 0.09 -0.07 0.06 -0.01 0.05 -0.01 0.00 -0.01 10 6 0.06 0.14 0.04 -0.19 0.19 0.09 -0.66 0.14 0.05 11 6 0.02 -0.03 -0.02 0.21 -0.14 -0.10 0.11 -0.08 -0.03 12 6 -0.02 -0.01 0.01 0.00 0.07 -0.01 0.01 0.01 -0.01 13 6 0.03 -0.05 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 14 6 0.10 0.06 -0.06 -0.03 -0.01 0.02 0.00 0.01 0.00 15 6 -0.22 -0.16 0.04 0.06 0.00 -0.05 -0.03 -0.06 -0.01 16 1 0.15 -0.02 -0.09 -0.16 -0.05 0.06 0.02 -0.02 0.02 17 1 0.02 0.02 -0.01 -0.09 -0.16 0.04 0.00 -0.01 0.00 18 1 -0.19 0.29 0.05 0.03 -0.08 -0.03 0.00 0.00 0.00 19 1 -0.16 0.04 0.12 0.04 0.00 -0.03 0.00 0.00 0.00 20 1 -0.17 0.18 -0.42 0.02 0.00 0.04 -0.01 0.01 -0.02 21 1 0.05 0.03 0.03 0.02 0.03 0.01 0.00 0.00 0.00 22 1 -0.02 0.05 -0.02 -0.18 0.37 -0.10 0.00 -0.04 -0.01 23 1 -0.28 -0.01 -0.09 -0.13 0.03 -0.01 -0.02 -0.03 0.03 24 1 -0.08 0.09 -0.13 0.05 -0.01 -0.03 0.02 0.01 -0.02 25 1 -0.11 0.16 0.09 0.02 -0.04 -0.01 0.00 0.00 0.00 26 1 0.01 0.04 0.03 -0.15 -0.35 0.19 0.01 -0.04 0.02 27 1 0.01 0.05 0.02 -0.09 0.05 0.13 0.05 -0.06 -0.11 28 1 -0.18 0.02 -0.05 -0.14 0.04 -0.10 -0.04 -0.03 -0.09 29 1 0.11 0.03 -0.10 -0.17 -0.07 0.08 -0.05 0.04 -0.04 30 1 -0.05 0.07 -0.09 -0.16 0.08 -0.08 0.05 0.03 -0.03 67 68 69 A A A Frequencies -- 2660.4750 2665.8639 2666.6444 Red. masses -- 1.0791 1.0786 1.0790 Frc consts -- 4.5001 4.5162 4.5208 IR Inten -- 3.8167 1.7418 17.5967 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.02 0.00 0.05 -0.01 0.00 0.03 4 6 0.00 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.01 -0.02 5 6 0.03 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 6 6 -0.05 0.00 0.04 0.00 0.00 0.00 -0.02 0.00 0.01 7 1 0.08 -0.03 -0.11 -0.22 0.09 0.30 -0.14 0.06 0.19 8 1 -0.23 0.17 -0.14 0.06 -0.04 0.04 -0.06 0.04 -0.03 9 1 0.33 0.35 -0.29 0.03 0.03 -0.03 0.11 0.11 -0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.02 12 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.03 0.01 -0.02 13 6 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.03 14 6 0.01 0.01 0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.03 0.11 0.05 -0.05 -0.17 -0.07 17 1 -0.02 0.00 -0.04 -0.11 0.00 -0.22 0.17 -0.01 0.35 18 1 -0.05 -0.04 0.06 -0.13 -0.11 0.14 0.16 0.14 -0.17 19 1 -0.13 0.04 -0.22 -0.13 0.04 -0.21 0.09 -0.03 0.15 20 1 0.29 -0.34 -0.23 0.01 -0.01 -0.01 0.11 -0.12 -0.08 21 1 -0.21 0.10 0.31 0.07 -0.03 -0.10 -0.04 0.01 0.05 22 1 -0.06 -0.04 -0.05 0.22 0.15 0.19 0.15 0.10 0.13 23 1 -0.01 0.04 0.05 0.10 -0.28 -0.32 0.08 -0.21 -0.24 24 1 -0.03 -0.16 -0.04 -0.03 -0.17 -0.05 0.02 0.12 0.03 25 1 0.07 0.00 0.10 0.16 0.00 0.22 -0.20 0.00 -0.28 26 1 -0.03 0.01 0.01 -0.16 0.09 0.04 0.27 -0.15 -0.07 27 1 0.01 0.00 0.01 0.09 -0.05 0.12 -0.14 0.07 -0.19 28 1 -0.02 -0.03 0.04 0.13 0.27 -0.29 0.10 0.20 -0.22 29 1 0.02 0.01 0.03 0.02 0.01 0.04 -0.01 0.00 -0.02 30 1 -0.04 0.02 0.10 0.00 0.00 0.01 -0.02 0.01 0.04 70 71 72 A A A Frequencies -- 2669.9698 2677.9124 2679.4582 Red. masses -- 1.0808 1.0861 1.0864 Frc consts -- 4.5397 4.5891 4.5953 IR Inten -- 15.2792 10.8925 9.9718 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 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.03 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 5 6 0.02 -0.01 0.00 -0.03 0.02 0.01 0.04 -0.02 -0.01 6 6 -0.01 0.00 0.01 -0.02 0.00 0.01 0.03 0.00 -0.02 7 1 0.00 0.00 0.00 -0.07 0.03 0.09 0.13 -0.06 -0.18 8 1 -0.11 0.08 -0.07 0.22 -0.16 0.13 -0.25 0.18 -0.15 9 1 0.04 0.04 -0.03 0.13 0.13 -0.11 -0.20 -0.20 0.17 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 12 6 0.03 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 13 6 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 -0.01 0.02 14 6 -0.03 -0.02 -0.04 0.01 0.01 0.02 0.02 0.02 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.08 0.27 0.12 0.08 0.29 0.13 0.05 0.18 0.08 17 1 -0.14 0.00 -0.29 0.03 0.00 0.06 0.04 0.00 0.09 18 1 0.10 0.08 -0.11 0.22 0.20 -0.25 0.12 0.10 -0.14 19 1 0.26 -0.07 0.42 -0.13 0.04 -0.22 -0.14 0.04 -0.23 20 1 0.07 -0.08 -0.06 0.07 -0.09 -0.06 -0.16 0.19 0.13 21 1 -0.09 0.04 0.14 0.17 -0.08 -0.26 -0.19 0.09 0.29 22 1 0.01 0.01 0.01 0.05 0.04 0.05 -0.13 -0.09 -0.11 23 1 0.02 -0.06 -0.07 -0.04 0.11 0.12 0.05 -0.15 -0.16 24 1 0.07 0.37 0.10 -0.04 -0.23 -0.07 -0.05 -0.26 -0.08 25 1 -0.11 0.00 -0.15 -0.22 0.00 -0.29 -0.11 0.00 -0.15 26 1 -0.25 0.14 0.07 0.04 -0.02 -0.01 0.08 -0.04 -0.02 27 1 0.21 -0.11 0.29 0.20 -0.11 0.28 0.12 -0.07 0.17 28 1 0.03 0.06 -0.06 -0.06 -0.11 0.12 0.08 0.16 -0.18 29 1 -0.04 -0.02 -0.10 0.03 0.01 0.06 0.03 0.01 0.08 30 1 -0.01 0.00 0.03 -0.02 0.01 0.04 0.04 -0.02 -0.09 73 74 75 A A A Frequencies -- 2685.5991 2686.0207 2718.0777 Red. masses -- 1.0892 1.0894 1.0679 Frc consts -- 4.6286 4.6310 4.6485 IR Inten -- 43.0192 87.2706 20.0825 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 0.02 -0.01 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.02 0.01 0.00 -0.03 0.00 0.00 0.00 4 6 0.00 0.01 0.03 0.00 -0.02 -0.05 0.00 0.00 0.00 5 6 -0.02 0.01 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 7 1 0.13 -0.05 -0.17 -0.23 0.09 0.30 0.00 0.00 -0.01 8 1 0.14 -0.10 0.08 -0.24 0.17 -0.14 -0.03 0.02 -0.02 9 1 0.07 0.07 -0.06 -0.09 -0.09 0.08 -0.06 -0.07 0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 12 6 -0.04 0.02 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 14 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.03 16 1 0.08 0.29 0.13 0.05 0.19 0.08 0.00 0.00 0.00 17 1 0.14 0.00 0.31 0.09 0.00 0.19 0.00 0.00 0.00 18 1 -0.20 -0.17 0.23 -0.10 -0.09 0.12 0.01 0.01 -0.02 19 1 0.07 -0.02 0.11 0.02 -0.01 0.03 -0.01 0.01 -0.02 20 1 0.05 -0.06 -0.04 -0.05 0.06 0.04 -0.06 0.07 0.05 21 1 0.07 -0.03 -0.12 -0.12 0.05 0.18 0.00 0.00 0.00 22 1 -0.18 -0.12 -0.16 0.31 0.22 0.28 0.01 0.01 0.01 23 1 0.03 -0.09 -0.10 -0.06 0.17 0.19 0.00 0.01 0.01 24 1 0.03 0.16 0.05 0.01 0.04 0.01 -0.03 -0.13 -0.04 25 1 0.15 0.00 0.20 0.08 0.00 0.10 0.00 0.00 0.00 26 1 0.38 -0.20 -0.09 0.23 -0.12 -0.06 -0.01 0.00 0.00 27 1 0.17 -0.10 0.24 0.11 -0.06 0.16 0.00 0.00 0.00 28 1 0.05 0.11 -0.12 -0.10 -0.21 0.23 0.00 0.00 0.00 29 1 -0.03 -0.01 -0.06 -0.01 0.00 -0.02 -0.19 -0.08 -0.47 30 1 -0.02 0.01 0.05 0.02 -0.01 -0.05 -0.30 0.12 0.76 76 77 78 A A A Frequencies -- 2726.9052 2737.9344 2741.1611 Red. masses -- 1.0677 1.0487 1.0443 Frc consts -- 4.6776 4.6320 4.6233 IR Inten -- 62.2849 54.5919 38.7180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.04 6 6 0.00 0.00 0.01 0.00 0.05 0.00 0.00 0.00 -0.01 7 1 -0.01 0.00 0.01 -0.02 0.01 0.03 0.11 -0.06 -0.18 8 1 0.01 -0.01 0.01 0.07 -0.05 0.04 0.36 -0.26 0.18 9 1 0.04 0.04 -0.04 -0.34 -0.31 0.30 -0.02 -0.02 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 14 6 0.00 0.01 0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 15 6 0.02 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.01 -0.03 -0.02 -0.01 -0.03 -0.01 -0.02 -0.05 -0.03 17 1 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.16 0.02 -0.28 18 1 0.03 0.03 -0.04 -0.03 -0.03 0.04 0.17 0.16 -0.22 19 1 0.01 0.01 0.00 0.14 -0.02 0.24 -0.03 0.00 -0.04 20 1 0.03 -0.03 -0.02 0.40 -0.41 -0.32 0.00 0.01 0.00 21 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.25 0.12 0.33 22 1 -0.02 -0.01 -0.02 -0.03 -0.02 -0.03 0.19 0.14 0.19 23 1 0.01 -0.02 -0.02 0.02 -0.04 -0.05 0.00 0.01 0.01 24 1 -0.04 -0.18 -0.06 -0.08 -0.35 -0.12 0.02 0.09 0.03 25 1 0.02 0.00 0.03 -0.01 0.00 -0.02 0.15 -0.01 0.23 26 1 0.01 -0.01 0.00 0.03 -0.02 -0.01 0.33 -0.17 -0.06 27 1 0.01 0.00 0.01 0.01 -0.01 0.02 0.01 0.00 0.01 28 1 -0.01 -0.01 0.02 -0.02 -0.04 0.05 0.01 0.02 -0.02 29 1 -0.31 -0.13 -0.74 0.03 0.01 0.07 0.00 0.00 0.00 30 1 0.20 -0.08 -0.48 0.00 0.00 0.01 -0.01 0.00 0.02 79 80 81 A A A Frequencies -- 2741.6827 2742.9155 2743.8302 Red. masses -- 1.0455 1.0462 1.0482 Frc consts -- 4.6304 4.6377 4.6497 IR Inten -- 24.0462 3.6357 34.8142 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 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 5 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 1 0.09 -0.05 -0.14 0.06 -0.03 -0.10 0.03 -0.02 -0.06 8 1 0.32 -0.23 0.16 0.00 0.00 0.00 0.03 -0.02 0.01 9 1 0.03 0.02 -0.02 0.06 0.05 -0.05 -0.14 -0.12 0.12 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 6 0.01 -0.01 -0.03 0.00 0.01 0.01 0.01 -0.01 -0.03 13 6 0.03 0.01 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.01 0.04 0.02 -0.08 -0.24 -0.12 0.04 0.11 0.05 17 1 0.17 -0.02 0.30 -0.06 0.00 -0.11 0.20 -0.02 0.35 18 1 -0.19 -0.18 0.25 -0.15 -0.14 0.20 0.13 0.12 -0.17 19 1 0.01 0.00 0.01 0.09 -0.01 0.15 -0.11 0.02 -0.18 20 1 -0.05 0.05 0.04 -0.05 0.05 0.04 0.14 -0.14 -0.11 21 1 -0.23 0.11 0.30 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.14 0.11 0.14 0.11 0.08 0.11 0.07 0.05 0.07 23 1 0.04 -0.10 -0.13 -0.13 0.31 0.40 -0.10 0.23 0.30 24 1 -0.01 -0.06 -0.02 -0.05 -0.22 -0.08 0.06 0.25 0.09 25 1 -0.17 0.01 -0.26 -0.15 0.01 -0.23 0.15 -0.01 0.23 26 1 -0.35 0.18 0.06 0.10 -0.05 -0.02 -0.33 0.17 0.06 27 1 0.00 0.00 0.00 0.13 -0.05 0.18 -0.03 0.01 -0.05 28 1 -0.05 -0.09 0.12 0.17 0.30 -0.38 0.13 0.23 -0.28 29 1 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.03 -0.01 -0.07 30 1 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.02 82 83 84 A A A Frequencies -- 2745.7234 2746.3242 2746.8927 Red. masses -- 1.0495 1.0539 1.0550 Frc consts -- 4.6617 4.6835 4.6903 IR Inten -- 15.1201 28.2679 35.7879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.00 0.04 0.01 -0.01 -0.01 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 1 0.12 -0.06 -0.19 -0.30 0.15 0.45 0.10 -0.05 -0.15 8 1 -0.06 0.04 -0.03 0.20 -0.14 0.09 -0.05 0.04 -0.02 9 1 0.11 0.10 -0.10 0.02 0.01 -0.02 -0.11 -0.10 0.10 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.04 0.01 0.00 -0.02 0.01 0.01 -0.03 0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.02 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.01 14 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.14 0.43 0.22 0.08 0.23 0.12 0.10 0.30 0.15 17 1 0.01 0.00 0.02 -0.04 0.00 -0.07 -0.14 0.01 -0.26 18 1 0.06 0.06 -0.08 -0.03 -0.03 0.04 -0.15 -0.14 0.21 19 1 0.21 -0.03 0.33 0.01 0.00 0.02 -0.18 0.03 -0.29 20 1 -0.09 0.09 0.07 -0.04 0.05 0.04 0.12 -0.12 -0.09 21 1 0.06 -0.03 -0.08 -0.20 0.10 0.27 0.07 -0.03 -0.09 22 1 0.14 0.11 0.14 -0.30 -0.23 -0.31 0.10 0.08 0.11 23 1 -0.01 0.03 0.04 -0.06 0.14 0.18 -0.01 0.02 0.03 24 1 -0.09 -0.37 -0.13 -0.01 -0.04 -0.01 0.07 0.27 0.10 25 1 0.09 -0.01 0.14 -0.04 0.00 -0.06 -0.22 0.01 -0.32 26 1 -0.04 0.02 0.01 0.04 -0.02 -0.01 0.17 -0.09 -0.03 27 1 -0.25 0.11 -0.35 -0.14 0.06 -0.20 -0.20 0.09 -0.29 28 1 0.02 0.05 -0.06 0.06 0.10 -0.12 0.02 0.03 -0.04 29 1 0.03 0.01 0.07 0.00 0.00 -0.01 -0.04 -0.02 -0.11 30 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.03 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 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 -- 1029.624292555.970823021.77689 X 1.00000 0.00007 0.00000 Y -0.00007 0.99998 0.00579 Z 0.00000 -0.00579 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08412 0.03389 0.02866 Rotational constants (GHZ): 1.75282 0.70609 0.59725 Zero-point vibrational energy 671784.8 (Joules/Mol) 160.56043 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.25 123.16 159.73 264.73 320.63 (Kelvin) 345.08 380.93 534.42 568.98 606.82 657.44 680.19 702.57 794.73 897.43 1002.32 1126.15 1146.13 1200.04 1222.76 1270.48 1329.06 1332.77 1344.78 1355.63 1362.49 1385.86 1482.17 1492.34 1502.28 1556.08 1560.14 1575.62 1579.99 1597.07 1633.15 1643.55 1660.76 1678.00 1686.28 1700.98 1708.22 1716.80 1724.48 1739.47 1783.11 1795.99 1801.50 1826.72 1829.14 1835.76 1840.90 1847.58 1849.49 1851.42 1856.12 1861.75 1864.11 1870.99 1887.18 1901.01 1908.72 1920.94 1934.18 1998.63 2722.56 3827.83 3835.58 3836.70 3841.49 3852.91 3855.14 3863.97 3864.58 3910.70 3923.40 3939.27 3943.91 3944.66 3946.44 3947.75 3950.48 3951.34 3952.16 Zero-point correction= 0.255869 (Hartree/Particle) Thermal correction to Energy= 0.266504 Thermal correction to Enthalpy= 0.267448 Thermal correction to Gibbs Free Energy= 0.219497 Sum of electronic and zero-point Energies= 0.264240 Sum of electronic and thermal Energies= 0.274875 Sum of electronic and thermal Enthalpies= 0.275819 Sum of electronic and thermal Free Energies= 0.227868 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.234 43.792 100.922 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.454 Vibrational 165.456 37.830 29.309 Vibration 1 0.595 1.979 5.011 Vibration 2 0.601 1.959 3.758 Vibration 3 0.607 1.940 3.251 Vibration 4 0.631 1.862 2.287 Vibration 5 0.649 1.806 1.936 Vibration 6 0.657 1.779 1.804 Vibration 7 0.671 1.738 1.630 Vibration 8 0.743 1.531 1.074 Vibration 9 0.762 1.480 0.979 Vibration 10 0.784 1.423 0.886 Vibration 11 0.815 1.346 0.775 Vibration 12 0.830 1.310 0.730 Vibration 13 0.844 1.276 0.688 Vibration 14 0.908 1.135 0.539 Q Log10(Q) Ln(Q) Total Bot 0.109263-100 -100.961529 -232.472511 Total V=0 0.536963D+17 16.729944 38.522121 Vib (Bot) 0.133377-114 -114.874918 -264.509273 Vib (Bot) 1 0.456057D+01 0.659019 1.517448 Vib (Bot) 2 0.240361D+01 0.380865 0.876973 Vib (Bot) 3 0.184442D+01 0.265859 0.612163 Vib (Bot) 4 0.109009D+01 0.037464 0.086263 Vib (Bot) 5 0.886534D+00 -0.052305 -0.120436 Vib (Bot) 6 0.817598D+00 -0.087460 -0.201385 Vib (Bot) 7 0.731879D+00 -0.135560 -0.312139 Vib (Bot) 8 0.489666D+00 -0.310100 -0.714032 Vib (Bot) 9 0.452200D+00 -0.344670 -0.793631 Vib (Bot) 10 0.415760D+00 -0.381158 -0.877648 Vib (Bot) 11 0.373166D+00 -0.428098 -0.985732 Vib (Bot) 12 0.355956D+00 -0.448604 -1.032948 Vib (Bot) 13 0.340051D+00 -0.468456 -1.078659 Vib (Bot) 14 0.283463D+00 -0.547503 -1.260673 Vib (V=0) 0.655474D+03 2.816556 6.485359 Vib (V=0) 1 0.508790D+01 0.706538 1.626865 Vib (V=0) 2 0.295507D+01 0.470567 1.083522 Vib (V=0) 3 0.241099D+01 0.382195 0.880036 Vib (V=0) 4 0.169929D+01 0.230268 0.530212 Vib (V=0) 5 0.151781D+01 0.181218 0.417270 Vib (V=0) 6 0.145837D+01 0.163867 0.377317 Vib (V=0) 7 0.138637D+01 0.141878 0.326687 Vib (V=0) 8 0.119984D+01 0.079122 0.182186 Vib (V=0) 9 0.117415D+01 0.069725 0.160549 Vib (V=0) 10 0.115027D+01 0.060801 0.140000 Vib (V=0) 11 0.112390D+01 0.050728 0.116806 Vib (V=0) 12 0.111376D+01 0.046793 0.107744 Vib (V=0) 13 0.110468D+01 0.043236 0.099553 Vib (V=0) 14 0.107476D+01 0.031312 0.072099 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.100947D+07 6.004095 13.824940 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000669 0.000001734 -0.000013270 2 6 0.000018708 -0.000015024 0.000016349 3 6 -0.000015225 0.000019474 -0.000015634 4 6 0.000017897 0.000005221 -0.000003465 5 6 0.000005224 -0.000007887 0.000020507 6 6 -0.000003934 -0.000006565 0.000005005 7 1 0.000002587 0.000000547 -0.000001476 8 1 -0.000005459 -0.000000247 0.000004486 9 1 0.000004352 -0.000001354 -0.000001714 10 6 0.000002684 0.000029178 -0.000025052 11 6 -0.000003004 0.000006011 0.000008452 12 6 -0.000009511 0.000002072 0.000008532 13 6 -0.000011788 0.000001154 0.000001841 14 6 0.000008196 -0.000011278 0.000012621 15 6 0.000000034 0.000000803 0.000008352 16 1 -0.000005035 -0.000005048 -0.000002215 17 1 -0.000000436 -0.000000430 -0.000001545 18 1 -0.000002632 0.000002705 -0.000005022 19 1 -0.000003246 -0.000001798 -0.000002045 20 1 0.000007211 -0.000002897 -0.000000912 21 1 0.000000119 -0.000002163 0.000001498 22 1 0.000003783 -0.000001996 -0.000005092 23 1 -0.000001811 -0.000000962 -0.000000628 24 1 0.000000281 -0.000003376 -0.000000353 25 1 -0.000002915 0.000000395 0.000001756 26 1 0.000007562 -0.000000647 0.000001581 27 1 -0.000006003 -0.000002836 -0.000002314 28 1 -0.000004641 0.000000236 0.000003490 29 1 -0.000004003 -0.000000524 -0.000012292 30 1 0.000000335 -0.000004500 -0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029178 RMS 0.000008056 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023838 RMS 0.000004531 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 --- 0.00041 0.00235 0.00252 0.00344 0.00498 Eigenvalues --- 0.00651 0.00819 0.01539 0.01604 0.02255 Eigenvalues --- 0.02279 0.02546 0.02785 0.03044 0.03057 Eigenvalues --- 0.03070 0.03099 0.03114 0.03136 0.03421 Eigenvalues --- 0.03442 0.03632 0.03790 0.03874 0.04255 Eigenvalues --- 0.04389 0.04441 0.05019 0.05198 0.05389 Eigenvalues --- 0.05984 0.06054 0.06427 0.06504 0.06605 Eigenvalues --- 0.06653 0.06734 0.07007 0.07129 0.07176 Eigenvalues --- 0.07252 0.07515 0.08553 0.09099 0.09452 Eigenvalues --- 0.09555 0.09954 0.11778 0.13462 0.15131 Eigenvalues --- 0.15806 0.16247 0.17335 0.21375 0.23872 Eigenvalues --- 0.24477 0.24613 0.24781 0.25250 0.25384 Eigenvalues --- 0.25393 0.25409 0.25448 0.25453 0.25466 Eigenvalues --- 0.25541 0.25902 0.26153 0.26434 0.26678 Eigenvalues --- 0.27358 0.27490 0.29315 0.31425 0.31652 Eigenvalues --- 0.34408 0.35067 0.35254 0.35338 0.38457 Eigenvalues --- 0.39363 0.44742 0.45443 0.62085 Angle between quadratic step and forces= 79.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038742 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90697 0.00000 0.00000 -0.00001 -0.00001 2.90696 R2 2.88317 0.00002 0.00000 0.00005 0.00005 2.88322 R3 2.98545 0.00001 0.00000 0.00003 0.00003 2.98548 R4 2.08592 0.00000 0.00000 0.00001 0.00001 2.08593 R5 2.78188 0.00000 0.00000 0.00001 0.00001 2.78189 R6 2.53827 0.00001 0.00000 0.00002 0.00002 2.53829 R7 2.92096 0.00002 0.00000 0.00008 0.00008 2.92103 R8 2.09510 0.00000 0.00000 -0.00001 -0.00001 2.09510 R9 2.09411 0.00000 0.00000 -0.00003 -0.00003 2.09408 R10 2.90877 0.00002 0.00000 0.00007 0.00007 2.90884 R11 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 R12 2.08680 0.00000 0.00000 -0.00003 -0.00003 2.08678 R13 2.91696 0.00001 0.00000 0.00003 0.00003 2.91699 R14 2.08821 0.00000 0.00000 -0.00003 -0.00003 2.08818 R15 2.09342 0.00000 0.00000 -0.00001 -0.00001 2.09342 R16 2.09159 0.00000 0.00000 -0.00003 -0.00003 2.09156 R17 2.08988 0.00001 0.00000 0.00003 0.00003 2.08991 R18 2.78109 0.00002 0.00000 0.00003 0.00003 2.78112 R19 2.90627 0.00001 0.00000 0.00006 0.00006 2.90633 R20 2.92266 0.00001 0.00000 0.00002 0.00002 2.92268 R21 2.09122 -0.00001 0.00000 -0.00004 -0.00004 2.09118 R22 2.09626 0.00001 0.00000 0.00003 0.00003 2.09629 R23 2.91021 0.00000 0.00000 0.00000 0.00000 2.91021 R24 2.09235 0.00000 0.00000 -0.00001 -0.00001 2.09235 R25 2.08780 -0.00001 0.00000 -0.00004 -0.00004 2.08777 R26 2.91398 0.00002 0.00000 0.00005 0.00005 2.91403 R27 2.08932 0.00000 0.00000 -0.00002 -0.00002 2.08930 R28 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 R29 2.87927 0.00002 0.00000 0.00003 0.00003 2.87931 R30 2.09358 0.00000 0.00000 -0.00003 -0.00003 2.09355 R31 2.08609 0.00000 0.00000 0.00001 0.00001 2.08609 R32 2.08310 0.00001 0.00000 0.00005 0.00005 2.08315 A1 1.96014 0.00000 0.00000 -0.00002 -0.00002 1.96012 A2 1.49303 0.00000 0.00000 -0.00002 -0.00002 1.49301 A3 1.98257 0.00000 0.00000 0.00005 0.00005 1.98262 A4 2.12015 0.00000 0.00000 0.00008 0.00008 2.12024 A5 1.92756 0.00000 0.00000 -0.00004 -0.00004 1.92752 A6 1.94512 0.00000 0.00000 -0.00005 -0.00005 1.94507 A7 2.15359 0.00000 0.00000 0.00008 0.00008 2.15367 A8 1.64842 0.00000 0.00000 0.00004 0.00004 1.64846 A9 2.46544 -0.00001 0.00000 -0.00011 -0.00011 2.46533 A10 1.89063 0.00000 0.00000 -0.00006 -0.00006 1.89058 A11 1.92880 0.00000 0.00000 -0.00001 -0.00001 1.92879 A12 1.94153 0.00000 0.00000 0.00002 0.00002 1.94155 A13 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A14 1.92525 0.00000 0.00000 0.00006 0.00006 1.92530 A15 1.85017 0.00000 0.00000 0.00000 0.00000 1.85017 A16 1.94985 0.00000 0.00000 -0.00008 -0.00008 1.94977 A17 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A18 1.91562 0.00000 0.00000 0.00005 0.00005 1.91567 A19 1.90974 0.00000 0.00000 0.00001 0.00001 1.90975 A20 1.91796 0.00000 0.00000 0.00006 0.00006 1.91802 A21 1.85791 0.00000 0.00000 -0.00004 -0.00004 1.85787 A22 1.97670 -0.00001 0.00000 -0.00015 -0.00015 1.97654 A23 1.91369 0.00000 0.00000 0.00009 0.00009 1.91378 A24 1.90105 0.00000 0.00000 0.00004 0.00004 1.90109 A25 1.90932 0.00000 0.00000 0.00004 0.00004 1.90936 A26 1.90363 0.00000 0.00000 0.00002 0.00002 1.90365 A27 1.85549 0.00000 0.00000 -0.00003 -0.00003 1.85546 A28 1.95314 0.00000 0.00000 -0.00003 -0.00003 1.95311 A29 1.93093 0.00000 0.00000 0.00005 0.00005 1.93098 A30 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A31 1.90619 0.00000 0.00000 0.00006 0.00006 1.90625 A32 1.91327 0.00000 0.00000 -0.00007 -0.00007 1.91320 A33 1.84656 0.00000 0.00000 0.00000 0.00000 1.84655 A34 2.47706 0.00001 0.00000 0.00011 0.00011 2.47718 A35 1.64717 0.00000 0.00000 -0.00004 -0.00004 1.64712 A36 2.14013 -0.00001 0.00000 -0.00012 -0.00012 2.14001 A37 1.88390 0.00001 0.00000 -0.00004 -0.00004 1.88386 A38 1.95307 0.00000 0.00000 0.00007 0.00007 1.95314 A39 1.92499 0.00000 0.00000 -0.00001 -0.00001 1.92498 A40 1.92478 0.00000 0.00000 0.00003 0.00003 1.92481 A41 1.92223 0.00000 0.00000 -0.00006 -0.00006 1.92216 A42 1.85527 0.00000 0.00000 0.00001 0.00001 1.85528 A43 1.96975 0.00000 0.00000 -0.00011 -0.00011 1.96964 A44 1.90076 0.00000 0.00000 0.00002 0.00002 1.90078 A45 1.91117 0.00000 0.00000 0.00002 0.00002 1.91120 A46 1.90689 0.00000 0.00000 0.00002 0.00002 1.90691 A47 1.91397 0.00000 0.00000 0.00006 0.00006 1.91404 A48 1.85788 0.00000 0.00000 -0.00001 -0.00001 1.85787 A49 1.96801 0.00000 0.00000 -0.00008 -0.00008 1.96793 A50 1.90872 0.00000 0.00000 0.00003 0.00003 1.90875 A51 1.90992 0.00000 0.00000 0.00001 0.00001 1.90993 A52 1.91055 0.00000 0.00000 0.00004 0.00004 1.91059 A53 1.90888 0.00000 0.00000 0.00003 0.00003 1.90892 A54 1.85429 0.00000 0.00000 -0.00004 -0.00004 1.85425 A55 1.90202 0.00000 0.00000 0.00002 0.00002 1.90204 A56 1.91737 0.00000 0.00000 -0.00002 -0.00002 1.91735 A57 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A58 1.92607 0.00000 0.00000 0.00002 0.00002 1.92609 A59 1.93600 0.00000 0.00000 -0.00002 -0.00002 1.93598 A60 1.85598 0.00000 0.00000 0.00000 0.00000 1.85599 A61 1.49456 0.00000 0.00000 0.00001 0.00001 1.49457 A62 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A63 1.95685 0.00000 0.00000 -0.00003 -0.00003 1.95682 A64 1.91821 0.00000 0.00000 0.00011 0.00011 1.91833 A65 2.00053 0.00000 0.00000 -0.00009 -0.00009 2.00043 A66 1.93713 0.00000 0.00000 0.00000 0.00000 1.93713 D1 0.84951 0.00000 0.00000 -0.00012 -0.00012 0.84940 D2 -2.13888 0.00000 0.00000 -0.00017 -0.00017 -2.13906 D3 2.98377 0.00000 0.00000 -0.00003 -0.00003 2.98374 D4 -0.00463 0.00000 0.00000 -0.00009 -0.00009 -0.00472 D5 -1.35373 0.00000 0.00000 -0.00009 -0.00009 -1.35382 D6 1.94106 0.00000 0.00000 -0.00015 -0.00015 1.94091 D7 -0.29079 0.00000 0.00000 0.00066 0.00066 -0.29013 D8 1.83919 0.00000 0.00000 0.00075 0.00075 1.83995 D9 -2.41564 0.00000 0.00000 0.00078 0.00078 -2.41486 D10 -2.01491 0.00000 0.00000 0.00065 0.00065 -2.01426 D11 0.11507 0.00000 0.00000 0.00074 0.00074 0.11582 D12 2.14343 0.00000 0.00000 0.00077 0.00077 2.14420 D13 1.94188 0.00000 0.00000 0.00069 0.00069 1.94257 D14 -2.21132 0.00000 0.00000 0.00078 0.00078 -2.21054 D15 -0.18296 0.00000 0.00000 0.00080 0.00080 -0.18216 D16 0.00404 0.00000 0.00000 0.00008 0.00008 0.00412 D17 -1.92789 0.00000 0.00000 -0.00006 -0.00006 -1.92796 D18 2.00827 0.00000 0.00000 -0.00002 -0.00002 2.00825 D19 1.98495 0.00000 0.00000 0.00006 0.00006 1.98501 D20 0.05301 0.00000 0.00000 -0.00008 -0.00008 0.05293 D21 -2.29401 0.00000 0.00000 -0.00003 -0.00003 -2.29405 D22 -1.97904 0.00000 0.00000 0.00003 0.00003 -1.97900 D23 2.37221 0.00000 0.00000 -0.00011 -0.00011 2.37210 D24 0.02519 0.00000 0.00000 -0.00007 -0.00007 0.02513 D25 -0.34446 0.00000 0.00000 -0.00029 -0.00029 -0.34475 D26 -2.45856 0.00000 0.00000 -0.00024 -0.00024 -2.45880 D27 1.77437 0.00000 0.00000 -0.00025 -0.00025 1.77412 D28 2.55156 0.00000 0.00000 -0.00016 -0.00016 2.55140 D29 0.43746 0.00000 0.00000 -0.00011 -0.00011 0.43735 D30 -1.61280 0.00000 0.00000 -0.00012 -0.00012 -1.61292 D31 2.91946 0.00000 0.00000 -0.00023 -0.00023 2.91923 D32 0.00475 0.00000 0.00000 0.00009 0.00009 0.00485 D33 -0.01710 -0.00001 0.00000 -0.00035 -0.00035 -0.01746 D34 -2.93181 0.00000 0.00000 -0.00002 -0.00002 -2.93184 D35 -0.61636 0.00000 0.00000 0.00015 0.00015 -0.61621 D36 1.50168 0.00000 0.00000 0.00011 0.00011 1.50179 D37 -2.74836 0.00000 0.00000 0.00009 0.00009 -2.74826 D38 1.49835 0.00000 0.00000 0.00010 0.00010 1.49845 D39 -2.66679 0.00000 0.00000 0.00006 0.00006 -2.66673 D40 -0.63364 0.00000 0.00000 0.00004 0.00004 -0.63360 D41 -2.74520 0.00000 0.00000 0.00013 0.00013 -2.74507 D42 -0.62716 0.00000 0.00000 0.00009 0.00009 -0.62707 D43 1.40599 0.00000 0.00000 0.00007 0.00007 1.40606 D44 1.14220 0.00000 0.00000 0.00037 0.00036 1.14256 D45 -3.00304 0.00000 0.00000 0.00037 0.00037 -3.00267 D46 -0.97927 0.00000 0.00000 0.00041 0.00041 -0.97886 D47 -0.97627 0.00000 0.00000 0.00041 0.00041 -0.97586 D48 1.16168 0.00000 0.00000 0.00042 0.00042 1.16210 D49 -3.09773 0.00000 0.00000 0.00045 0.00045 -3.09728 D50 -3.01034 0.00000 0.00000 0.00042 0.00042 -3.00992 D51 -0.87239 0.00000 0.00000 0.00042 0.00042 -0.87197 D52 1.15138 0.00000 0.00000 0.00046 0.00046 1.15184 D53 -0.60895 0.00000 0.00000 -0.00076 -0.00076 -0.60971 D54 -2.75305 0.00000 0.00000 -0.00085 -0.00085 -2.75389 D55 1.51442 0.00000 0.00000 -0.00084 -0.00084 1.51358 D56 -2.74933 0.00000 0.00000 -0.00080 -0.00080 -2.75013 D57 1.38976 0.00000 0.00000 -0.00089 -0.00089 1.38888 D58 -0.62596 0.00000 0.00000 -0.00088 -0.00088 -0.62684 D59 1.51107 0.00000 0.00000 -0.00080 -0.00080 1.51027 D60 -0.63303 0.00000 0.00000 -0.00088 -0.00088 -0.63391 D61 -2.64875 0.00000 0.00000 -0.00087 -0.00087 -2.64962 D62 -2.07826 0.00000 0.00000 0.00058 0.00058 -2.07768 D63 0.04275 0.00000 0.00000 0.00063 0.00063 0.04338 D64 2.10417 0.00000 0.00000 0.00068 0.00068 2.10486 D65 0.79379 0.00000 0.00000 0.00020 0.00020 0.79400 D66 2.91480 0.00000 0.00000 0.00025 0.00025 2.91505 D67 -1.30696 0.00000 0.00000 0.00031 0.00031 -1.30665 D68 -0.00463 0.00000 0.00000 -0.00009 -0.00009 -0.00472 D69 2.12186 0.00000 0.00000 -0.00007 -0.00007 2.12178 D70 -1.96565 0.00000 0.00000 -0.00005 -0.00005 -1.96570 D71 -2.98077 0.00000 0.00000 0.00011 0.00011 -2.98066 D72 -0.85428 0.00000 0.00000 0.00013 0.00013 -0.85416 D73 1.34140 0.00000 0.00000 0.00015 0.00015 1.34155 D74 -0.82154 0.00000 0.00000 -0.00048 -0.00048 -0.82202 D75 1.29927 0.00000 0.00000 -0.00051 -0.00051 1.29876 D76 -2.95883 0.00000 0.00000 -0.00051 -0.00051 -2.95934 D77 -2.96000 0.00000 0.00000 -0.00056 -0.00056 -2.96055 D78 -0.83918 0.00000 0.00000 -0.00059 -0.00059 -0.83977 D79 1.18590 0.00000 0.00000 -0.00058 -0.00058 1.18531 D80 1.28095 0.00000 0.00000 -0.00055 -0.00055 1.28040 D81 -2.88143 0.00000 0.00000 -0.00058 -0.00058 -2.88201 D82 -0.85635 0.00000 0.00000 -0.00057 -0.00057 -0.85692 D83 1.00670 0.00000 0.00000 0.00035 0.00035 1.00705 D84 3.13666 0.00000 0.00000 0.00037 0.00037 3.13703 D85 -1.12197 0.00000 0.00000 0.00034 0.00034 -1.12163 D86 -1.11064 0.00000 0.00000 0.00038 0.00038 -1.11025 D87 1.01932 0.00000 0.00000 0.00041 0.00041 1.01973 D88 3.04387 0.00000 0.00000 0.00038 0.00038 3.04426 D89 -3.14076 0.00000 0.00000 0.00035 0.00035 -3.14041 D90 -1.01080 0.00000 0.00000 0.00037 0.00037 -1.01042 D91 1.01375 0.00000 0.00000 0.00035 0.00035 1.01410 D92 -1.01930 0.00000 0.00000 0.00003 0.00003 -1.01927 D93 1.09284 0.00000 0.00000 0.00005 0.00005 1.09290 D94 3.13390 0.00000 0.00000 0.00004 0.00004 3.13394 D95 3.13496 0.00000 0.00000 0.00001 0.00001 3.13497 D96 -1.03608 0.00000 0.00000 0.00004 0.00004 -1.03605 D97 1.00497 0.00000 0.00000 0.00003 0.00003 1.00500 D98 1.10996 0.00000 0.00000 0.00002 0.00002 1.10998 D99 -3.06108 0.00000 0.00000 0.00004 0.00004 -3.06104 D100 -1.02003 0.00000 0.00000 0.00003 0.00003 -1.01999 D101 2.57436 0.00000 0.00000 -0.00010 -0.00010 2.57426 D102 0.87736 0.00000 0.00000 -0.00019 -0.00019 0.87717 D103 -1.35393 0.00000 0.00000 -0.00016 -0.00016 -1.35409 D104 0.46755 0.00000 0.00000 -0.00010 -0.00010 0.46744 D105 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:21:03 2017.