Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10032. 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\to minimimum ts. chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97087 -0.64002 -0.96007 C 0.70037 0.75756 -0.54265 C 2.03726 1.47672 -0.10519 C 3.02638 1.62954 -1.09492 C 2.94181 0.41093 -2.03858 C 2.36043 -0.84298 -1.36095 H 3.05772 2.5565 -1.69876 H 2.31201 0.6722 -2.91164 H 2.95664 -1.08452 -0.46079 C -0.64264 0.77748 -0.55351 C -1.79274 1.59191 -0.1294 C -2.62861 0.75373 0.86606 C -2.88712 -0.68108 0.37011 C -1.58557 -1.45627 0.08224 C -1.12834 -0.69722 -0.96566 H -1.47501 2.54171 0.34114 H -2.0972 0.7145 1.83661 H -3.48252 -1.22794 1.12433 H -0.99901 -1.56657 1.01563 H 0.30287 -0.8807 -1.81151 H 2.44966 -1.71123 -2.03739 H 3.94723 0.18527 -2.43769 H 3.98064 1.60133 -0.53663 H 2.46268 0.91859 0.70253 H -1.54192 -0.85669 -1.9749 H -1.81605 -2.47935 -0.26244 H -3.50522 -0.64779 -0.5475 H -3.59169 1.26037 1.05691 H -2.41123 1.8708 -1.00704 H 1.78366 2.44984 0.26035 The following ModRedundant input section has been read: B 2 10 F B 1 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4835 estimate D2E/DX2 ! ! R2 R(1,6) 1.4604 estimate D2E/DX2 ! ! R3 R(1,15) 2.1 Frozen ! ! R4 R(1,20) 1.1086 estimate D2E/DX2 ! ! R5 R(2,3) 1.5798 estimate D2E/DX2 ! ! R6 R(2,10) 1.3432 Frozen ! ! R7 R(3,4) 1.4076 estimate D2E/DX2 ! ! R8 R(3,24) 1.07 estimate D2E/DX2 ! ! R9 R(3,30) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.5436 estimate D2E/DX2 ! ! R11 R(4,7) 1.1067 estimate D2E/DX2 ! ! R12 R(4,23) 1.1059 estimate D2E/DX2 ! ! R13 R(5,6) 1.5393 estimate D2E/DX2 ! ! R14 R(5,8) 1.1078 estimate D2E/DX2 ! ! R15 R(5,22) 1.105 estimate D2E/DX2 ! ! R16 R(6,9) 1.1064 estimate D2E/DX2 ! ! R17 R(6,21) 1.1043 estimate D2E/DX2 ! ! R18 R(10,11) 1.4717 estimate D2E/DX2 ! ! R19 R(10,15) 1.6064 estimate D2E/DX2 ! ! R20 R(11,12) 1.5467 estimate D2E/DX2 ! ! R21 R(11,16) 1.1066 estimate D2E/DX2 ! ! R22 R(11,29) 1.1093 estimate D2E/DX2 ! ! R23 R(12,13) 1.54 estimate D2E/DX2 ! ! R24 R(12,17) 1.1072 estimate D2E/DX2 ! ! R25 R(12,28) 1.1048 estimate D2E/DX2 ! ! R26 R(13,14) 1.542 estimate D2E/DX2 ! ! R27 R(13,18) 1.1056 estimate D2E/DX2 ! ! R28 R(13,27) 1.1069 estimate D2E/DX2 ! ! R29 R(14,15) 1.3723 estimate D2E/DX2 ! ! R30 R(14,19) 1.1079 estimate D2E/DX2 ! ! R31 R(14,26) 1.1039 estimate D2E/DX2 ! ! R32 R(15,25) 1.1023 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.4372 estimate D2E/DX2 ! ! A2 A(2,1,20) 108.1048 estimate D2E/DX2 ! ! A3 A(6,1,20) 109.4095 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.6386 estimate D2E/DX2 ! ! A5 A(1,2,10) 101.1874 estimate D2E/DX2 ! ! A6 A(3,2,10) 147.3091 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.7035 estimate D2E/DX2 ! ! A8 A(2,3,24) 107.9403 estimate D2E/DX2 ! ! A9 A(2,3,30) 107.9403 estimate D2E/DX2 ! ! A10 A(4,3,24) 107.9403 estimate D2E/DX2 ! ! A11 A(4,3,30) 107.9403 estimate D2E/DX2 ! ! A12 A(24,3,30) 108.1042 estimate D2E/DX2 ! ! A13 A(3,4,5) 107.7974 estimate D2E/DX2 ! ! A14 A(3,4,7) 119.6347 estimate D2E/DX2 ! ! A15 A(3,4,23) 104.3951 estimate D2E/DX2 ! ! A16 A(5,4,7) 109.2219 estimate D2E/DX2 ! ! A17 A(5,4,23) 109.6186 estimate D2E/DX2 ! ! A18 A(7,4,23) 105.8046 estimate D2E/DX2 ! ! A19 A(4,5,6) 113.2448 estimate D2E/DX2 ! ! A20 A(4,5,8) 109.073 estimate D2E/DX2 ! ! A21 A(4,5,22) 109.4008 estimate D2E/DX2 ! ! A22 A(6,5,8) 108.9256 estimate D2E/DX2 ! ! A23 A(6,5,22) 109.651 estimate D2E/DX2 ! ! A24 A(8,5,22) 106.3077 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.5309 estimate D2E/DX2 ! ! A26 A(1,6,9) 108.6475 estimate D2E/DX2 ! ! A27 A(1,6,21) 110.7512 estimate D2E/DX2 ! ! A28 A(5,6,9) 109.4188 estimate D2E/DX2 ! ! A29 A(5,6,21) 109.8954 estimate D2E/DX2 ! ! A30 A(9,6,21) 106.4505 estimate D2E/DX2 ! ! A31 A(2,10,11) 141.9287 estimate D2E/DX2 ! ! A32 A(2,10,15) 106.9042 estimate D2E/DX2 ! ! A33 A(11,10,15) 110.2231 estimate D2E/DX2 ! ! A34 A(10,11,12) 107.9338 estimate D2E/DX2 ! ! A35 A(10,11,16) 111.9097 estimate D2E/DX2 ! ! A36 A(10,11,29) 110.2944 estimate D2E/DX2 ! ! A37 A(12,11,16) 110.2823 estimate D2E/DX2 ! ! A38 A(12,11,29) 110.1293 estimate D2E/DX2 ! ! A39 A(16,11,29) 106.303 estimate D2E/DX2 ! ! A40 A(11,12,13) 112.8527 estimate D2E/DX2 ! ! A41 A(11,12,17) 108.905 estimate D2E/DX2 ! ! A42 A(11,12,28) 109.498 estimate D2E/DX2 ! ! A43 A(13,12,17) 109.2604 estimate D2E/DX2 ! ! A44 A(13,12,28) 109.6673 estimate D2E/DX2 ! ! A45 A(17,12,28) 106.4515 estimate D2E/DX2 ! ! A46 A(12,13,14) 112.7565 estimate D2E/DX2 ! ! A47 A(12,13,18) 109.363 estimate D2E/DX2 ! ! A48 A(12,13,27) 109.4332 estimate D2E/DX2 ! ! A49 A(14,13,18) 109.4652 estimate D2E/DX2 ! ! A50 A(14,13,27) 109.3718 estimate D2E/DX2 ! ! A51 A(18,13,27) 106.2413 estimate D2E/DX2 ! ! A52 A(13,14,15) 98.379 estimate D2E/DX2 ! ! A53 A(13,14,19) 109.8552 estimate D2E/DX2 ! ! A54 A(13,14,26) 110.3627 estimate D2E/DX2 ! ! A55 A(15,14,19) 121.4653 estimate D2E/DX2 ! ! A56 A(15,14,26) 110.1056 estimate D2E/DX2 ! ! A57 A(19,14,26) 106.3391 estimate D2E/DX2 ! ! A58 A(10,15,14) 114.3676 estimate D2E/DX2 ! ! A59 A(10,15,25) 118.761 estimate D2E/DX2 ! ! A60 A(14,15,25) 119.6107 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -22.2743 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 165.3221 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -143.156 estimate D2E/DX2 ! ! D4 D(20,1,2,10) 44.4404 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -33.7655 estimate D2E/DX2 ! ! D6 D(2,1,6,9) 86.9219 estimate D2E/DX2 ! ! D7 D(2,1,6,21) -156.4965 estimate D2E/DX2 ! ! D8 D(20,1,6,5) 86.3642 estimate D2E/DX2 ! ! D9 D(20,1,6,9) -152.9485 estimate D2E/DX2 ! ! D10 D(20,1,6,21) -36.3669 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 62.8029 estimate D2E/DX2 ! ! D12 D(1,2,3,24) -58.8847 estimate D2E/DX2 ! ! D13 D(1,2,3,30) -175.5095 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -131.0898 estimate D2E/DX2 ! ! D15 D(10,2,3,24) 107.2226 estimate D2E/DX2 ! ! D16 D(10,2,3,30) -9.4022 estimate D2E/DX2 ! ! D17 D(1,2,10,11) 168.2309 estimate D2E/DX2 ! ! D18 D(1,2,10,15) 1.3563 estimate D2E/DX2 ! ! D19 D(3,2,10,11) 1.472 estimate D2E/DX2 ! ! D20 D(3,2,10,15) -165.4027 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -33.122 estimate D2E/DX2 ! ! D22 D(2,3,4,7) 92.3588 estimate D2E/DX2 ! ! D23 D(2,3,4,23) -149.6385 estimate D2E/DX2 ! ! D24 D(24,3,4,5) 88.5656 estimate D2E/DX2 ! ! D25 D(24,3,4,7) -145.9536 estimate D2E/DX2 ! ! D26 D(24,3,4,23) -27.9509 estimate D2E/DX2 ! ! D27 D(30,3,4,5) -154.8096 estimate D2E/DX2 ! ! D28 D(30,3,4,7) -29.3288 estimate D2E/DX2 ! ! D29 D(30,3,4,23) 88.6739 estimate D2E/DX2 ! ! D30 D(3,4,5,6) -26.3423 estimate D2E/DX2 ! ! D31 D(3,4,5,8) 95.1247 estimate D2E/DX2 ! ! D32 D(3,4,5,22) -148.9782 estimate D2E/DX2 ! ! D33 D(7,4,5,6) -157.788 estimate D2E/DX2 ! ! D34 D(7,4,5,8) -36.321 estimate D2E/DX2 ! ! D35 D(7,4,5,22) 79.5761 estimate D2E/DX2 ! ! D36 D(23,4,5,6) 86.7129 estimate D2E/DX2 ! ! D37 D(23,4,5,8) -151.82 estimate D2E/DX2 ! ! D38 D(23,4,5,22) -35.9229 estimate D2E/DX2 ! ! D39 D(4,5,6,1) 64.3308 estimate D2E/DX2 ! ! D40 D(4,5,6,9) -55.9042 estimate D2E/DX2 ! ! D41 D(4,5,6,21) -172.4496 estimate D2E/DX2 ! ! D42 D(8,5,6,1) -57.2191 estimate D2E/DX2 ! ! D43 D(8,5,6,9) -177.454 estimate D2E/DX2 ! ! D44 D(8,5,6,21) 66.0006 estimate D2E/DX2 ! ! D45 D(22,5,6,1) -173.1723 estimate D2E/DX2 ! ! D46 D(22,5,6,9) 66.5928 estimate D2E/DX2 ! ! D47 D(22,5,6,21) -49.9526 estimate D2E/DX2 ! ! D48 D(2,10,11,12) -119.0311 estimate D2E/DX2 ! ! D49 D(2,10,11,16) 2.4945 estimate D2E/DX2 ! ! D50 D(2,10,11,29) 120.6151 estimate D2E/DX2 ! ! D51 D(15,10,11,12) 47.5809 estimate D2E/DX2 ! ! D52 D(15,10,11,16) 169.1066 estimate D2E/DX2 ! ! D53 D(15,10,11,29) -72.7729 estimate D2E/DX2 ! ! D54 D(2,10,15,14) 103.1838 estimate D2E/DX2 ! ! D55 D(2,10,15,25) -106.6628 estimate D2E/DX2 ! ! D56 D(11,10,15,14) -68.234 estimate D2E/DX2 ! ! D57 D(11,10,15,25) 81.9194 estimate D2E/DX2 ! ! D58 D(10,11,12,13) -47.0997 estimate D2E/DX2 ! ! D59 D(10,11,12,17) 74.4141 estimate D2E/DX2 ! ! D60 D(10,11,12,28) -169.5569 estimate D2E/DX2 ! ! D61 D(16,11,12,13) -169.629 estimate D2E/DX2 ! ! D62 D(16,11,12,17) -48.1152 estimate D2E/DX2 ! ! D63 D(16,11,12,28) 67.9138 estimate D2E/DX2 ! ! D64 D(29,11,12,13) 73.3578 estimate D2E/DX2 ! ! D65 D(29,11,12,17) -165.1284 estimate D2E/DX2 ! ! D66 D(29,11,12,28) -49.0994 estimate D2E/DX2 ! ! D67 D(11,12,13,14) 57.6979 estimate D2E/DX2 ! ! D68 D(11,12,13,18) 179.7333 estimate D2E/DX2 ! ! D69 D(11,12,13,27) -64.2682 estimate D2E/DX2 ! ! D70 D(17,12,13,14) -63.6146 estimate D2E/DX2 ! ! D71 D(17,12,13,18) 58.4208 estimate D2E/DX2 ! ! D72 D(17,12,13,27) 174.4193 estimate D2E/DX2 ! ! D73 D(28,12,13,14) -179.9398 estimate D2E/DX2 ! ! D74 D(28,12,13,18) -57.9044 estimate D2E/DX2 ! ! D75 D(28,12,13,27) 58.0941 estimate D2E/DX2 ! ! D76 D(12,13,14,15) -65.266 estimate D2E/DX2 ! ! D77 D(12,13,14,19) 62.6242 estimate D2E/DX2 ! ! D78 D(12,13,14,26) 179.5649 estimate D2E/DX2 ! ! D79 D(18,13,14,15) 172.7562 estimate D2E/DX2 ! ! D80 D(18,13,14,19) -59.3536 estimate D2E/DX2 ! ! D81 D(18,13,14,26) 57.5872 estimate D2E/DX2 ! ! D82 D(27,13,14,15) 56.7347 estimate D2E/DX2 ! ! D83 D(27,13,14,19) -175.3751 estimate D2E/DX2 ! ! D84 D(27,13,14,26) -58.4343 estimate D2E/DX2 ! ! D85 D(13,14,15,10) 69.5879 estimate D2E/DX2 ! ! D86 D(13,14,15,25) -80.2917 estimate D2E/DX2 ! ! D87 D(19,14,15,10) -49.9259 estimate D2E/DX2 ! ! D88 D(19,14,15,25) 160.1945 estimate D2E/DX2 ! ! D89 D(26,14,15,10) -175.0423 estimate D2E/DX2 ! ! D90 D(26,14,15,25) 35.0781 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 0.970874 -0.640024 -0.960065 2 6 0 0.700369 0.757555 -0.542645 3 6 0 2.037265 1.476719 -0.105189 4 6 0 3.026383 1.629535 -1.094918 5 6 0 2.941809 0.410931 -2.038581 6 6 0 2.360427 -0.842979 -1.360949 7 1 0 3.057723 2.556502 -1.698759 8 1 0 2.312008 0.672198 -2.911642 9 1 0 2.956639 -1.084524 -0.460792 10 6 0 -0.642636 0.777477 -0.553512 11 6 0 -1.792742 1.591908 -0.129400 12 6 0 -2.628613 0.753733 0.866062 13 6 0 -2.887124 -0.681077 0.370110 14 6 0 -1.585572 -1.456265 0.082241 15 6 0 -1.128339 -0.697223 -0.965655 16 1 0 -1.475008 2.541705 0.341141 17 1 0 -2.097204 0.714502 1.836614 18 1 0 -3.482520 -1.227944 1.124334 19 1 0 -0.999010 -1.566565 1.015633 20 1 0 0.302875 -0.880702 -1.811508 21 1 0 2.449659 -1.711231 -2.037393 22 1 0 3.947230 0.185267 -2.437692 23 1 0 3.980636 1.601327 -0.536627 24 1 0 2.462685 0.918586 0.702527 25 1 0 -1.541924 -0.856689 -1.974902 26 1 0 -1.816054 -2.479353 -0.262437 27 1 0 -3.505224 -0.647787 -0.547498 28 1 0 -3.591689 1.260366 1.056914 29 1 0 -2.411225 1.870804 -1.007037 30 1 0 1.783657 2.449842 0.260346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483456 0.000000 3 C 2.519644 1.579828 0.000000 4 C 3.064996 2.544739 1.407576 0.000000 5 C 2.480380 2.716988 2.385814 1.543583 0.000000 6 C 1.460395 2.446860 2.657511 2.574412 1.539312 7 H 3.888237 3.182755 2.178699 1.106740 2.175406 8 H 2.707253 2.866499 2.932391 2.174239 1.107767 9 H 2.095260 2.913882 2.744389 2.788027 2.173941 10 C 2.185866 1.343197 2.805673 3.805368 3.897183 11 C 3.648164 2.661300 3.831815 4.915039 5.239814 12 C 4.270083 3.614774 4.820420 6.049087 6.291587 13 C 4.081079 3.971510 5.397370 6.515735 6.400838 14 C 2.878901 3.242994 4.665027 5.672565 5.336805 15 C 2.100000 2.374761 3.935413 4.763636 4.352618 16 H 4.218872 2.948989 3.697224 4.812156 5.450830 17 H 4.366837 3.672757 4.630919 5.973467 6.364035 18 H 4.952080 4.921137 6.268569 7.446884 7.345879 19 H 2.939780 3.273783 4.442610 5.556372 5.363652 20 H 1.108650 2.109953 3.387782 3.772571 2.946838 21 H 2.120123 3.374788 3.750534 3.518748 2.178482 22 H 3.423913 3.802739 3.279693 2.176445 1.105027 23 H 3.776456 3.387054 1.994582 1.105931 2.179924 24 H 2.723780 2.163825 1.070000 2.013458 2.828594 25 H 2.718638 3.112077 4.663820 5.274952 4.659912 26 H 3.411273 4.109559 5.524790 6.405090 5.843431 27 H 4.495078 4.434188 5.952172 6.938858 6.701377 28 H 5.338227 4.607946 5.751731 6.968899 7.279439 29 H 4.212489 3.337214 4.556061 5.443668 5.643606 30 H 3.420130 2.163825 1.070000 2.013458 3.283830 6 7 8 9 10 6 C 0.000000 7 H 3.486662 0.000000 8 H 2.168584 2.361733 0.000000 9 H 1.106388 3.847057 3.083551 0.000000 10 C 3.506596 4.262532 3.781770 4.053446 0.000000 11 C 4.969326 5.188482 5.043383 5.461660 1.471704 12 C 5.692063 6.493281 6.219922 6.027833 2.441282 13 C 5.528071 7.078372 6.295413 5.916311 2.831640 14 C 4.246154 6.390184 5.355821 4.589636 2.506574 15 C 3.514113 5.352316 4.183081 4.134239 1.606397 16 H 5.391081 4.970620 5.330773 5.782052 2.146101 17 H 5.702686 6.516525 6.479882 5.835743 2.798649 18 H 6.361199 8.066391 7.312742 6.632945 3.860288 19 H 4.178221 6.389420 5.603427 4.249630 2.843194 20 H 2.106644 4.406390 2.767383 2.984701 2.286067 21 H 1.104264 4.324114 2.542438 1.770723 4.237671 22 H 2.175916 2.638181 1.770786 2.549857 4.996771 23 H 3.046181 1.764845 3.047671 2.875433 4.696132 24 H 2.715051 2.966987 3.625690 2.368491 3.352695 25 H 3.950376 5.734360 4.250620 4.752000 2.345116 26 H 4.618164 7.153780 5.830219 4.976293 3.473986 27 H 5.925003 7.393588 6.416520 6.477185 3.197784 28 H 6.760015 7.313575 7.137858 7.119167 3.394638 29 H 5.500776 5.555003 5.231931 6.151935 2.128134 30 H 3.715364 2.339383 3.674327 3.793108 3.057133 11 12 13 14 15 11 C 0.000000 12 C 1.546662 0.000000 13 C 2.571700 1.539960 0.000000 14 C 3.062527 2.566398 1.542019 0.000000 15 C 2.526040 2.776920 2.208586 1.372331 0.000000 16 H 1.106561 2.191618 3.518698 4.007869 3.509779 17 H 2.174339 1.107206 2.173073 2.837573 3.283958 18 H 3.518347 2.173225 1.105628 2.176350 3.192474 19 H 3.452110 2.839324 2.183063 1.107900 2.167483 20 H 3.651698 4.293528 3.869806 2.735652 1.672574 21 H 5.705185 6.347830 5.944623 4.565189 3.870259 22 H 6.344614 7.381033 7.439267 6.297347 5.357899 23 H 5.787729 6.809414 7.293673 6.380794 5.618632 24 H 4.387952 5.096590 5.593735 4.734243 4.276579 25 H 3.076429 3.441719 2.709148 2.143183 1.102298 26 H 4.073501 3.519461 2.186573 1.103918 2.035548 27 H 2.850199 2.175053 1.106870 2.176068 2.413893 28 H 2.180246 1.104815 2.176537 3.514908 3.740459 29 H 1.109302 2.191713 2.938556 3.596890 2.870936 30 H 3.698456 4.765690 5.624135 5.161501 4.459464 16 17 18 19 20 16 H 0.000000 17 H 2.441769 0.000000 18 H 4.342090 2.489887 0.000000 19 H 4.190393 2.661448 2.508845 0.000000 20 H 4.416745 4.649070 4.803016 3.187168 0.000000 21 H 6.256828 6.447176 6.739498 4.608168 2.312896 22 H 6.532639 7.421924 8.359807 6.281692 3.848340 23 H 5.605251 6.584745 8.152439 6.102616 4.616462 24 H 4.274405 4.703232 6.334901 4.272861 3.771285 25 H 4.113103 4.159884 3.675460 3.121215 1.852176 26 H 5.068692 3.832202 2.503251 1.770369 3.073299 27 H 3.883853 3.085829 1.769780 3.093322 4.019152 28 H 2.575752 1.771831 2.491616 3.836043 5.289579 29 H 1.773188 3.085773 3.910582 4.230963 3.947695 30 H 3.260960 4.533994 6.481142 4.944210 4.192591 21 22 23 24 25 21 H 0.000000 22 H 2.449420 0.000000 23 H 3.945786 2.370736 0.000000 24 H 3.797798 3.550015 2.075045 0.000000 25 H 4.082509 5.606305 6.213626 5.133919 0.000000 26 H 4.683673 6.711734 7.094275 5.548401 2.375020 27 H 6.229874 7.733426 7.816440 6.295397 2.436323 28 H 7.409657 8.378747 7.745691 6.074360 4.227927 29 H 6.125423 6.731847 6.414810 5.252078 3.021865 30 H 4.799759 4.133855 2.486335 1.732439 5.195091 26 27 28 29 30 26 H 0.000000 27 H 2.507826 0.000000 28 H 4.345005 2.494526 0.000000 29 H 4.453372 2.784118 2.454796 0.000000 30 H 6.126025 6.182247 5.562707 4.420246 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 -0.811244 -1.020001 -0.102882 2 6 0 -0.623900 0.450452 -0.045355 3 6 0 -1.863520 1.195046 -0.681576 4 6 0 -3.106166 1.010852 -0.046616 5 6 0 -3.131919 -0.419116 0.534053 6 6 0 -2.216633 -1.398586 -0.222498 7 1 0 -3.434433 1.726080 0.731563 8 1 0 -2.820406 -0.384031 1.596538 9 1 0 -2.491185 -1.405401 -1.294258 10 6 0 0.643971 0.534794 0.390040 11 6 0 1.746270 1.493402 0.568708 12 6 0 2.937880 1.015030 -0.293491 13 6 0 3.234750 -0.486396 -0.123008 14 6 0 2.022601 -1.376551 -0.463804 15 6 0 1.185741 -0.969546 0.544811 16 1 0 1.451515 2.520107 0.279790 17 1 0 2.717629 1.225205 -1.358020 18 1 0 4.089711 -0.766310 -0.765739 19 1 0 1.748992 -1.247769 -1.529634 20 1 0 -0.389441 -1.457581 0.824324 21 1 0 -2.377930 -2.426198 0.148173 22 1 0 -4.169427 -0.799401 0.527290 23 1 0 -3.847190 1.093346 -0.863415 24 1 0 -1.959814 0.867542 -1.695661 25 1 0 1.310012 -1.386971 1.557419 26 1 0 2.280623 -2.442255 -0.335994 27 1 0 3.553208 -0.682860 0.918696 28 1 0 3.837500 1.603290 -0.038048 29 1 0 2.043354 1.543499 1.636314 30 1 0 -1.649701 2.243433 -0.689630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1284682 0.5833104 0.4972334 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7455477745 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) = 0.207806605818 A.U. after 19 cycles NFock= 18 Conv=0.94D-08 -V/T= 1.0048 ********************************************************************** 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 -- -1.11971 -1.09103 -0.99708 -0.97593 -0.94277 Alpha occ. eigenvalues -- -0.87412 -0.81613 -0.78395 -0.74200 -0.71562 Alpha occ. eigenvalues -- -0.68337 -0.61745 -0.61363 -0.59099 -0.56470 Alpha occ. eigenvalues -- -0.54861 -0.52914 -0.51857 -0.50678 -0.48919 Alpha occ. eigenvalues -- -0.48357 -0.46913 -0.45987 -0.45791 -0.44905 Alpha occ. eigenvalues -- -0.43620 -0.42872 -0.41725 -0.39763 -0.38656 Alpha occ. eigenvalues -- -0.36985 -0.34589 -0.25972 Alpha virt. eigenvalues -- 0.00247 0.07371 0.12457 0.13397 0.14776 Alpha virt. eigenvalues -- 0.15812 0.16009 0.16836 0.17699 0.18180 Alpha virt. eigenvalues -- 0.18649 0.18895 0.19497 0.20186 0.20319 Alpha virt. eigenvalues -- 0.20911 0.21095 0.21370 0.21731 0.22215 Alpha virt. eigenvalues -- 0.22515 0.22723 0.23278 0.23797 0.23837 Alpha virt. eigenvalues -- 0.23969 0.24336 0.24609 0.25030 0.25248 Alpha virt. eigenvalues -- 0.25567 0.26213 0.26855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.447551 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.858916 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.249006 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250956 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.178759 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865954 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869062 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.874893 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.244144 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.213644 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258231 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 4.238396 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.341255 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.874088 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.864845 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860119 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864723 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 0.809603 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857463 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.889249 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.882771 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870503 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849907 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 0.879837 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.852358 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.868546 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.874054 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.869308 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873709 Mulliken charges: 1 1 C -0.447551 2 C 0.141084 3 C -0.249006 4 C -0.268151 5 C -0.250956 6 C -0.178759 7 H 0.134046 8 H 0.130938 9 H 0.125107 10 C -0.244144 11 C -0.213644 12 C -0.258231 13 C -0.238396 14 C -0.341255 15 C 0.125912 16 H 0.135155 17 H 0.139881 18 H 0.135277 19 H 0.190397 20 H 0.142537 21 H 0.110751 22 H 0.117229 23 H 0.129497 24 H 0.150093 25 H 0.120163 26 H 0.147642 27 H 0.131454 28 H 0.125946 29 H 0.130692 30 H 0.126291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.305014 2 C 0.141084 3 C 0.027377 4 C -0.004607 5 C -0.002788 6 C 0.057099 10 C -0.244144 11 C 0.052204 12 C 0.007596 13 C 0.028334 14 C -0.003216 15 C 0.246075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8401 Y= -0.3221 Z= 0.5910 Tot= 1.9593 N-N= 4.127455477745D+02 E-N=-7.413899049031D+02 KE=-4.352131499070D+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 -0.030705165 0.054022492 -0.034784287 2 6 0.036605594 -0.035068289 0.019698284 3 6 -0.123718666 0.005612061 0.043234861 4 6 0.065988515 -0.011319251 -0.072788386 5 6 0.008610083 -0.000327709 -0.015699167 6 6 0.024442861 -0.032239086 0.012417838 7 1 -0.004971014 0.000905960 0.001974181 8 1 0.000361683 0.000191922 -0.000142491 9 1 0.006469299 -0.002762470 0.000823690 10 6 -0.027784839 -0.020984826 -0.006644834 11 6 0.000659750 0.004885645 -0.002057443 12 6 -0.001866853 0.001373452 0.002462063 13 6 -0.022356630 0.004723621 0.015189696 14 6 -0.037000033 -0.056876891 0.060826457 15 6 0.080566280 0.100230436 -0.040935530 16 1 0.000139991 -0.000042105 0.000029126 17 1 0.000129486 -0.000007519 0.000158150 18 1 -0.000396569 -0.000378174 0.000386311 19 1 0.005762389 0.002878950 -0.001937783 20 1 0.015504803 -0.014726826 -0.024959014 21 1 0.002856233 -0.001904734 -0.001512432 22 1 -0.000371199 -0.001160603 -0.000471930 23 1 0.015195130 0.003157747 -0.005854060 24 1 -0.001397921 -0.015228947 0.024051926 25 1 0.006157430 0.005459392 0.003051014 26 1 -0.001994093 -0.011363429 0.006287713 27 1 -0.004105030 0.000096298 0.000329138 28 1 -0.000096416 -0.000196161 0.000136194 29 1 -0.000561451 0.000757864 0.000371506 30 1 -0.012123647 0.020291179 0.016359208 ------------------------------------------------------------------- Cartesian Forces: Max 0.123718666 RMS 0.027708319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115595297 RMS 0.016373472 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00458 0.00557 0.00780 0.00806 0.01126 Eigenvalues --- 0.01258 0.01720 0.01832 0.02433 0.02648 Eigenvalues --- 0.02841 0.03022 0.03167 0.03545 0.03889 Eigenvalues --- 0.04217 0.04401 0.04706 0.04786 0.05053 Eigenvalues --- 0.05186 0.05658 0.05701 0.06064 0.06070 Eigenvalues --- 0.06355 0.06798 0.07330 0.07372 0.07970 Eigenvalues --- 0.08106 0.08124 0.08302 0.08312 0.08381 Eigenvalues --- 0.08874 0.09102 0.09450 0.10063 0.10321 Eigenvalues --- 0.10750 0.12218 0.12391 0.12714 0.13654 Eigenvalues --- 0.15391 0.16440 0.18834 0.20645 0.22329 Eigenvalues --- 0.22561 0.23148 0.24204 0.24564 0.27062 Eigenvalues --- 0.27374 0.27549 0.27673 0.27923 0.32674 Eigenvalues --- 0.32743 0.32823 0.32838 0.32898 0.32934 Eigenvalues --- 0.32948 0.32967 0.32985 0.33035 0.33067 Eigenvalues --- 0.33069 0.33132 0.33155 0.33215 0.33253 Eigenvalues --- 0.33429 0.34597 0.35406 0.37230 0.37230 Eigenvalues --- 0.42656 0.481061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26626816D-01 EMin= 4.57941850D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.08791206 RMS(Int)= 0.00260313 Iteration 2 RMS(Cart)= 0.00521622 RMS(Int)= 0.00060395 Iteration 3 RMS(Cart)= 0.00001369 RMS(Int)= 0.00060389 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060389 Iteration 1 RMS(Cart)= 0.00061076 RMS(Int)= 0.00008496 Iteration 2 RMS(Cart)= 0.00011211 RMS(Int)= 0.00009110 Iteration 3 RMS(Cart)= 0.00002058 RMS(Int)= 0.00009345 Iteration 4 RMS(Cart)= 0.00000378 RMS(Int)= 0.00009392 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00009400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80332 0.00830 0.00000 0.01246 0.01192 2.81524 R2 2.75975 0.03414 0.00000 0.04247 0.04261 2.80236 R3 3.96842 0.00859 0.00000 0.00000 0.00000 3.96843 R4 2.09504 0.01302 0.00000 0.01838 0.01838 2.11343 R5 2.98544 -0.04433 0.00000 -0.07412 -0.07418 2.91126 R6 2.53827 -0.00568 0.00000 0.00000 0.00000 2.53827 R7 2.65993 0.11560 0.00000 0.13341 0.13315 2.79308 R8 2.02201 0.02554 0.00000 0.03281 0.03281 2.05482 R9 2.02201 0.02692 0.00000 0.03457 0.03457 2.05658 R10 2.91695 0.00932 0.00000 0.01544 0.01538 2.93233 R11 2.09144 -0.00046 0.00000 -0.00065 -0.00065 2.09079 R12 2.08991 0.01008 0.00000 0.01413 0.01413 2.10404 R13 2.90888 0.01197 0.00000 0.01320 0.01344 2.92232 R14 2.09338 -0.00005 0.00000 -0.00007 -0.00007 2.09331 R15 2.08820 0.00007 0.00000 0.00010 0.00010 2.08830 R16 2.09077 0.00476 0.00000 0.00668 0.00668 2.09745 R17 2.08676 0.00265 0.00000 0.00371 0.00371 2.09047 R18 2.78112 0.00824 0.00000 0.01211 0.01202 2.79314 R19 3.03565 -0.06410 0.00000 -0.11304 -0.11403 2.92162 R20 2.92277 0.01220 0.00000 0.01197 0.01212 2.93489 R21 2.09110 0.00002 0.00000 0.00002 0.00002 2.09112 R22 2.09628 0.00021 0.00000 0.00030 0.00030 2.09657 R23 2.91010 0.00009 0.00000 -0.00053 -0.00018 2.90992 R24 2.09232 0.00020 0.00000 0.00028 0.00028 2.09260 R25 2.08780 0.00002 0.00000 0.00002 0.00002 2.08782 R26 2.91399 0.02574 0.00000 0.03801 0.03805 2.95205 R27 2.08933 0.00066 0.00000 0.00093 0.00093 2.09027 R28 2.09168 0.00202 0.00000 0.00284 0.00284 2.09452 R29 2.59333 0.10467 0.00000 0.11187 0.11175 2.70508 R30 2.09363 0.00113 0.00000 0.00159 0.00159 2.09522 R31 2.08610 0.00898 0.00000 0.01254 0.01254 2.09864 R32 2.08304 -0.00589 0.00000 -0.00819 -0.00819 2.07485 A1 1.96240 0.01882 0.00000 0.03965 0.03824 2.00064 A2 1.88678 0.01983 0.00000 0.05741 0.05879 1.94558 A3 1.90956 -0.02490 0.00000 -0.05363 -0.05456 1.85499 A4 1.93101 0.00988 0.00000 0.02429 0.02519 1.95620 A5 1.76605 0.03616 0.00000 0.05957 0.05633 1.82238 A6 2.57103 -0.04563 0.00000 -0.07995 -0.07758 2.49345 A7 2.03686 -0.01781 0.00000 -0.01957 -0.02035 2.01651 A8 1.88391 -0.00155 0.00000 -0.01916 -0.01925 1.86466 A9 1.88391 -0.00052 0.00000 -0.00528 -0.00465 1.87926 A10 1.88391 0.00635 0.00000 0.01012 0.00988 1.89379 A11 1.88391 0.01947 0.00000 0.04537 0.04550 1.92941 A12 1.88677 -0.00564 0.00000 -0.01174 -0.01235 1.87442 A13 1.88142 0.00470 0.00000 0.02252 0.02164 1.90306 A14 2.08802 -0.00832 0.00000 -0.02204 -0.02166 2.06636 A15 1.82204 0.00919 0.00000 0.02258 0.02290 1.84494 A16 1.90628 0.00215 0.00000 -0.00198 -0.00183 1.90445 A17 1.91320 -0.00684 0.00000 -0.01726 -0.01716 1.89604 A18 1.84664 -0.00134 0.00000 -0.00493 -0.00505 1.84159 A19 1.97649 0.00224 0.00000 0.00213 0.00250 1.97899 A20 1.90368 -0.00373 0.00000 -0.00740 -0.00780 1.89588 A21 1.90940 0.00306 0.00000 0.00830 0.00843 1.91783 A22 1.90111 -0.00054 0.00000 -0.00562 -0.00576 1.89535 A23 1.91377 -0.00135 0.00000 0.00282 0.00266 1.91643 A24 1.85542 0.00016 0.00000 -0.00055 -0.00046 1.85496 A25 1.94658 -0.01762 0.00000 -0.04054 -0.04085 1.90573 A26 1.89626 0.00566 0.00000 0.01894 0.01889 1.91515 A27 1.93297 0.00952 0.00000 0.01728 0.01722 1.95019 A28 1.90972 0.00941 0.00000 0.02010 0.02079 1.93051 A29 1.91804 -0.00241 0.00000 -0.00722 -0.00746 1.91058 A30 1.85791 -0.00365 0.00000 -0.00629 -0.00648 1.85143 A31 2.47712 0.00839 0.00000 0.01215 0.01437 2.49150 A32 1.86583 -0.02357 0.00000 -0.04743 -0.05131 1.81452 A33 1.92376 0.01391 0.00000 0.02863 0.02974 1.95350 A34 1.88380 0.00614 0.00000 0.01160 0.01130 1.89510 A35 1.95319 0.00086 0.00000 -0.00221 -0.00208 1.95112 A36 1.92500 -0.00415 0.00000 -0.00285 -0.00285 1.92215 A37 1.92479 -0.00810 0.00000 -0.01324 -0.01307 1.91172 A38 1.92212 0.00441 0.00000 0.00662 0.00662 1.92874 A39 1.85534 0.00070 0.00000 -0.00015 -0.00018 1.85516 A40 1.96965 0.00751 0.00000 0.00668 0.00691 1.97656 A41 1.90075 -0.00181 0.00000 -0.00529 -0.00538 1.89537 A42 1.91110 -0.00260 0.00000 0.00198 0.00191 1.91301 A43 1.90695 -0.00495 0.00000 -0.00591 -0.00597 1.90098 A44 1.91406 0.00032 0.00000 0.00179 0.00170 1.91575 A45 1.85793 0.00114 0.00000 0.00031 0.00035 1.85828 A46 1.96797 -0.01350 0.00000 -0.02441 -0.02452 1.94345 A47 1.90874 0.00621 0.00000 0.00792 0.00791 1.91665 A48 1.90997 0.00123 0.00000 0.00373 0.00389 1.91386 A49 1.91053 0.00279 0.00000 0.00726 0.00734 1.91787 A50 1.90890 0.00683 0.00000 0.01106 0.01104 1.91994 A51 1.85426 -0.00293 0.00000 -0.00438 -0.00447 1.84979 A52 1.71704 0.00446 0.00000 0.02634 0.02581 1.74285 A53 1.91734 0.00091 0.00000 -0.00806 -0.00800 1.90934 A54 1.92619 -0.00162 0.00000 -0.00084 -0.00101 1.92519 A55 2.11997 -0.01134 0.00000 -0.03259 -0.03229 2.08768 A56 1.92171 0.00937 0.00000 0.02192 0.02176 1.94347 A57 1.85597 -0.00120 0.00000 -0.00407 -0.00405 1.85192 A58 1.99609 -0.00819 0.00000 -0.00255 -0.00320 1.99289 A59 2.07277 -0.00073 0.00000 -0.01463 -0.01449 2.05828 A60 2.08760 0.00504 0.00000 0.00840 0.00859 2.09619 D1 -0.38876 0.00722 0.00000 0.06466 0.06691 -0.32185 D2 2.88542 0.01092 0.00000 0.05750 0.05647 2.94189 D3 -2.49854 0.01314 0.00000 0.06799 0.06863 -2.42991 D4 0.77563 0.01683 0.00000 0.06083 0.05820 0.83383 D5 -0.58932 -0.02080 0.00000 -0.06589 -0.06599 -0.65531 D6 1.51707 -0.01641 0.00000 -0.05379 -0.05381 1.46326 D7 -2.73138 -0.01208 0.00000 -0.04039 -0.04003 -2.77141 D8 1.50734 -0.00061 0.00000 -0.00443 -0.00536 1.50197 D9 -2.66945 0.00379 0.00000 0.00767 0.00681 -2.66264 D10 -0.63472 0.00812 0.00000 0.02108 0.02060 -0.61412 D11 1.09612 -0.02037 0.00000 -0.07675 -0.07607 1.02005 D12 -1.02773 -0.01519 0.00000 -0.06138 -0.06068 -1.08841 D13 -3.06322 -0.00747 0.00000 -0.03477 -0.03415 -3.09737 D14 -2.28795 -0.00787 0.00000 -0.02974 -0.03034 -2.31829 D15 1.87139 -0.00269 0.00000 -0.01437 -0.01494 1.85644 D16 -0.16410 0.00503 0.00000 0.01224 0.01158 -0.15252 D17 2.93618 0.02195 0.00000 0.08517 0.08472 3.02090 D18 0.02367 0.03060 0.00000 0.13031 0.12927 0.15295 D19 0.02569 0.01086 0.00000 0.04107 0.04175 0.06744 D20 -2.88682 0.01951 0.00000 0.08620 0.08631 -2.80051 D21 -0.57809 0.00194 0.00000 0.01215 0.01293 -0.56515 D22 1.61197 0.00266 0.00000 0.01263 0.01284 1.62480 D23 -2.61168 0.00317 0.00000 0.01080 0.01100 -2.60068 D24 1.54576 -0.00739 0.00000 -0.01858 -0.01831 1.52745 D25 -2.54737 -0.00666 0.00000 -0.01810 -0.01841 -2.56578 D26 -0.48784 -0.00615 0.00000 -0.01993 -0.02025 -0.50808 D27 -2.70194 -0.00047 0.00000 -0.00327 -0.00257 -2.70451 D28 -0.51188 0.00025 0.00000 -0.00279 -0.00267 -0.51455 D29 1.54765 0.00076 0.00000 -0.00462 -0.00450 1.54315 D30 -0.45976 -0.00354 0.00000 -0.00061 -0.00043 -0.46019 D31 1.66024 -0.00540 0.00000 -0.01165 -0.01165 1.64859 D32 -2.60016 -0.00560 0.00000 -0.01184 -0.01193 -2.61209 D33 -2.75392 0.00208 0.00000 0.01242 0.01270 -2.74122 D34 -0.63392 0.00022 0.00000 0.00138 0.00148 -0.63244 D35 1.38887 0.00003 0.00000 0.00119 0.00121 1.39007 D36 1.51343 0.00628 0.00000 0.02905 0.02908 1.54250 D37 -2.64976 0.00443 0.00000 0.01801 0.01786 -2.63190 D38 -0.62697 0.00423 0.00000 0.01782 0.01758 -0.60939 D39 1.12278 -0.00367 0.00000 -0.00774 -0.00850 1.11429 D40 -0.97571 -0.00573 0.00000 -0.01887 -0.01922 -0.99493 D41 -3.00981 -0.00539 0.00000 -0.01879 -0.01909 -3.02890 D42 -0.99866 -0.00002 0.00000 0.00429 0.00387 -0.99479 D43 -3.09716 -0.00208 0.00000 -0.00683 -0.00685 -3.10401 D44 1.15193 -0.00174 0.00000 -0.00675 -0.00672 1.14521 D45 -3.02243 0.00084 0.00000 0.00655 0.00619 -3.01623 D46 1.16226 -0.00121 0.00000 -0.00458 -0.00453 1.15773 D47 -0.87184 -0.00088 0.00000 -0.00450 -0.00440 -0.87624 D48 -2.07748 0.01611 0.00000 0.04970 0.05005 -2.02743 D49 0.04354 0.01067 0.00000 0.03959 0.04000 0.08353 D50 2.10513 0.00938 0.00000 0.03614 0.03661 2.14174 D51 0.83044 0.00435 0.00000 -0.00231 -0.00289 0.82755 D52 2.95147 -0.00108 0.00000 -0.01242 -0.01295 2.93852 D53 -1.27013 -0.00237 0.00000 -0.01587 -0.01633 -1.28646 D54 1.80090 0.01006 0.00000 0.01710 0.01762 1.81852 D55 -1.86162 0.00425 0.00000 0.00334 0.00378 -1.85784 D56 -1.19091 0.01482 0.00000 0.04556 0.04508 -1.14583 D57 1.42976 0.00900 0.00000 0.03181 0.03124 1.46100 D58 -0.82204 0.00387 0.00000 0.00577 0.00581 -0.81624 D59 1.29877 0.00126 0.00000 -0.00105 -0.00104 1.29774 D60 -2.95933 0.00017 0.00000 -0.00255 -0.00258 -2.96191 D61 -2.96058 0.00386 0.00000 0.00921 0.00926 -2.95132 D62 -0.83977 0.00125 0.00000 0.00239 0.00242 -0.83735 D63 1.18532 0.00016 0.00000 0.00089 0.00087 1.18619 D64 1.28033 0.00520 0.00000 0.01336 0.01338 1.29372 D65 -2.88203 0.00259 0.00000 0.00654 0.00654 -2.87550 D66 -0.85695 0.00150 0.00000 0.00503 0.00499 -0.85196 D67 1.00702 -0.00009 0.00000 -0.00753 -0.00758 0.99944 D68 3.13694 -0.00123 0.00000 -0.00911 -0.00920 3.12774 D69 -1.12169 -0.00055 0.00000 -0.00780 -0.00786 -1.12955 D70 -1.11028 0.00071 0.00000 -0.00107 -0.00108 -1.11137 D71 1.01964 -0.00043 0.00000 -0.00265 -0.00270 1.01693 D72 3.04419 0.00025 0.00000 -0.00134 -0.00137 3.04282 D73 -3.14054 0.00199 0.00000 0.00092 0.00095 -3.13959 D74 -1.01062 0.00085 0.00000 -0.00066 -0.00067 -1.01129 D75 1.01393 0.00153 0.00000 0.00065 0.00067 1.01460 D76 -1.13911 0.01042 0.00000 0.02458 0.02450 -1.11461 D77 1.09300 0.00023 0.00000 -0.00197 -0.00209 1.09090 D78 3.13400 -0.00165 0.00000 -0.01228 -0.01235 3.12165 D79 3.01516 0.00964 0.00000 0.02581 0.02582 3.04098 D80 -1.03591 -0.00055 0.00000 -0.00074 -0.00077 -1.03669 D81 1.00509 -0.00243 0.00000 -0.01105 -0.01103 0.99405 D82 0.99021 0.00773 0.00000 0.02073 0.02066 1.01086 D83 -3.06087 -0.00246 0.00000 -0.00583 -0.00594 -3.06681 D84 -1.01987 -0.00434 0.00000 -0.01614 -0.01620 -1.03607 D85 1.21454 -0.00575 0.00000 -0.02576 -0.02658 1.18796 D86 -1.40135 0.00202 0.00000 -0.00443 -0.00487 -1.40623 D87 -0.87137 -0.00458 0.00000 -0.01935 -0.01957 -0.89094 D88 2.79592 0.00320 0.00000 0.00198 0.00213 2.79806 D89 -3.05506 -0.00228 0.00000 -0.00682 -0.00694 -3.06201 D90 0.61223 0.00549 0.00000 0.01451 0.01476 0.62699 Item Value Threshold Converged? Maximum Force 0.115496 0.000450 NO RMS Force 0.016443 0.000300 NO Maximum Displacement 0.460522 0.001800 NO RMS Displacement 0.087381 0.001200 NO Predicted change in Energy=-6.631721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995145 -0.657378 -1.120578 2 6 0 0.679350 0.694674 -0.580557 3 6 0 1.936255 1.419607 -0.062841 4 6 0 3.011627 1.619185 -1.056988 5 6 0 3.005474 0.430783 -2.054735 6 6 0 2.423914 -0.870816 -1.455518 7 1 0 3.033874 2.568674 -1.624521 8 1 0 2.400556 0.713909 -2.938466 9 1 0 2.982917 -1.164558 -0.542740 10 6 0 -0.662420 0.755082 -0.594012 11 6 0 -1.806921 1.589439 -0.171355 12 6 0 -2.640804 0.794624 0.870259 13 6 0 -2.921263 -0.658093 0.443487 14 6 0 -1.594926 -1.436231 0.168416 15 6 0 -1.097286 -0.686480 -0.944836 16 1 0 -1.475208 2.546963 0.273188 17 1 0 -2.090586 0.786656 1.831213 18 1 0 -3.504046 -1.173954 1.229461 19 1 0 -0.999653 -1.490920 1.102209 20 1 0 0.418847 -0.869786 -2.055206 21 1 0 2.556423 -1.699738 -2.175982 22 1 0 4.029766 0.246814 -2.426461 23 1 0 3.963685 1.594573 -0.480224 24 1 0 2.329725 0.821993 0.755937 25 1 0 -1.486697 -0.874990 -1.953966 26 1 0 -1.816360 -2.486186 -0.117748 27 1 0 -3.559197 -0.663857 -0.462879 28 1 0 -3.594567 1.319110 1.059724 29 1 0 -2.431593 1.853748 -1.049321 30 1 0 1.619321 2.373747 0.353761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489762 0.000000 3 C 2.513634 1.540573 0.000000 4 C 3.041871 2.553669 1.478035 0.000000 5 C 2.469447 2.766530 2.467518 1.551720 0.000000 6 C 1.482943 2.501963 2.724591 2.589274 1.546426 7 H 3.849387 3.185203 2.227997 1.106399 2.180933 8 H 2.675878 2.919359 2.997133 2.175521 1.107731 9 H 2.131282 2.960505 2.829083 2.830989 2.198124 10 C 2.240499 1.343197 2.734382 3.802584 3.961354 11 C 3.714940 2.673873 3.748597 4.899351 5.296107 12 C 4.392251 3.624677 4.712828 6.028612 6.369335 13 C 4.217174 3.980334 5.307418 6.529672 6.523265 14 C 2.996095 3.205316 4.547365 5.661936 5.439837 15 C 2.100000 2.279632 3.796826 4.712944 4.394633 16 H 4.279373 2.966813 3.608590 4.770936 5.474848 17 H 4.507775 3.673914 4.494831 5.921773 6.418494 18 H 5.102182 4.926331 6.163885 7.448723 7.465586 19 H 3.100773 3.229176 4.295120 5.515909 5.449797 20 H 1.118377 2.165638 3.393135 3.730137 2.895189 21 H 2.153597 3.435403 3.818414 3.531941 2.180703 22 H 3.425174 3.851393 3.368224 2.189855 1.105079 23 H 3.780683 3.406867 2.077329 1.113408 2.179830 24 H 2.736959 2.127478 1.087363 2.094565 2.917114 25 H 2.627058 3.006968 4.534107 5.221149 4.679188 26 H 3.500682 4.069476 5.416674 6.406693 5.959087 27 H 4.601591 4.452498 5.890742 6.981474 6.843036 28 H 5.452126 4.620261 5.644488 6.943509 7.351838 29 H 4.248925 3.352784 4.498857 5.448277 5.709412 30 H 3.427971 2.139108 1.088296 2.120871 3.390779 6 7 8 9 10 6 C 0.000000 7 H 3.497243 0.000000 8 H 2.170492 2.359597 0.000000 9 H 1.109924 3.887141 3.099562 0.000000 10 C 3.593215 4.244249 3.857458 4.120209 0.000000 11 C 5.059831 5.148192 5.111391 5.537596 1.478064 12 C 5.816726 6.447724 6.318878 6.120555 2.461637 13 C 5.676477 7.081831 6.453042 6.007369 2.859343 14 C 4.371262 6.378062 5.499063 4.640710 2.500543 15 C 3.562811 5.303252 4.262693 4.127747 1.546056 16 H 5.465601 4.892197 5.356898 5.857986 2.150232 17 H 5.824991 6.432556 6.551755 5.931552 2.814671 18 H 6.514731 8.055860 7.469938 6.724691 3.888583 19 H 4.318253 6.339140 5.722740 4.321253 2.834682 20 H 2.092826 4.341297 2.686151 2.991470 2.438119 21 H 1.106227 4.330289 2.536014 1.770817 4.346231 22 H 2.184167 2.650650 1.770495 2.576096 5.062886 23 H 3.065980 1.767156 3.043337 2.928927 4.703035 24 H 2.786576 3.035342 3.696662 2.461626 3.283256 25 H 3.942252 5.692356 4.313302 4.696047 2.277289 26 H 4.730642 7.165665 5.998287 4.996036 3.473360 27 H 6.068425 7.434194 6.598896 6.561732 3.228297 28 H 6.880722 7.259670 7.231410 7.211088 3.413277 29 H 5.582490 5.541958 5.312040 6.219623 2.131747 30 H 3.801059 2.439786 3.768840 3.896499 2.953758 11 12 13 14 15 11 C 0.000000 12 C 1.553078 0.000000 13 C 2.582864 1.539863 0.000000 14 C 3.052059 2.561866 1.562157 0.000000 15 C 2.506324 2.805475 2.292409 1.431468 0.000000 16 H 1.106574 2.187647 3.520293 3.986370 3.475855 17 H 2.176053 1.107356 2.168665 2.819894 3.295941 18 H 3.532542 2.179337 1.106121 2.199851 3.279892 19 H 3.429615 2.823277 2.195473 1.108743 2.201602 20 H 3.814541 4.548634 4.176675 3.052971 1.888169 21 H 5.820308 6.520169 6.160495 4.774865 3.986477 22 H 6.399614 7.460896 7.574448 6.418971 5.417833 23 H 5.778868 6.788446 7.302757 6.364327 5.570682 24 H 4.308211 4.971919 5.464536 4.565922 4.112484 25 H 3.058375 3.477905 2.802286 2.198001 1.097962 26 H 4.075989 3.524143 2.208557 1.110554 2.107151 27 H 2.869285 2.178961 1.108374 2.203055 2.508745 28 H 2.187307 1.104828 2.177709 3.519218 3.778500 29 H 1.109459 2.202340 2.962701 3.606502 2.871246 30 H 3.553874 4.572643 5.460495 4.988153 4.293169 16 17 18 19 20 16 H 0.000000 17 H 2.429982 0.000000 18 H 4.344636 2.490776 0.000000 19 H 4.149449 2.628485 2.527578 0.000000 20 H 4.547861 4.913787 5.125490 3.516706 0.000000 21 H 6.347201 6.620760 6.971570 4.841056 2.296223 22 H 6.548552 7.475154 8.493684 6.384848 3.797810 23 H 5.572812 6.530671 8.145844 6.054675 4.595597 24 H 4.205483 4.549354 6.183924 4.068689 3.796853 25 H 4.082905 4.177719 3.780646 3.155438 1.908239 26 H 5.059823 3.819050 2.526897 1.773658 3.370852 27 H 3.897970 3.086044 1.768405 3.112041 4.289842 28 H 2.572537 1.772192 2.500474 3.825135 5.531866 29 H 1.773203 3.090704 3.938271 4.226859 4.068716 30 H 3.100420 4.297107 6.293006 4.728091 4.214827 21 22 23 24 25 21 H 0.000000 22 H 2.454086 0.000000 23 H 3.963390 2.368261 0.000000 24 H 3.873844 3.653577 2.189703 0.000000 25 H 4.132351 5.649165 6.162574 4.978796 0.000000 26 H 4.896536 6.853951 7.084695 5.375630 2.465021 27 H 6.434950 7.891599 7.854588 6.194567 2.561869 28 H 7.577461 8.451850 7.718452 5.952869 4.282466 29 H 6.227112 6.799111 6.425778 5.195539 3.026090 30 H 4.885799 4.250144 2.607429 1.753385 5.052449 26 27 28 29 30 26 H 0.000000 27 H 2.545089 0.000000 28 H 4.362194 2.500346 0.000000 29 H 4.481224 2.820238 2.467067 0.000000 30 H 5.970358 6.058959 5.366123 4.318442 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 -0.902042 -1.057783 0.013904 2 6 0 -0.598558 0.400074 -0.030160 3 6 0 -1.716744 1.203800 -0.720849 4 6 0 -3.057307 1.085233 -0.109767 5 6 0 -3.213193 -0.334379 0.497055 6 6 0 -2.330089 -1.398343 -0.195435 7 1 0 -3.360403 1.836635 0.643656 8 1 0 -2.940160 -0.292534 1.569794 9 1 0 -2.549677 -1.440890 -1.282589 10 6 0 0.660066 0.493647 0.429498 11 6 0 1.772936 1.446214 0.626500 12 6 0 2.968875 0.999855 -0.258115 13 6 0 3.275535 -0.505367 -0.151133 14 6 0 2.028492 -1.367984 -0.526776 15 6 0 1.134427 -0.975064 0.519821 16 1 0 1.481030 2.479768 0.359924 17 1 0 2.738703 1.245264 -1.313119 18 1 0 4.124201 -0.763052 -0.812093 19 1 0 1.752961 -1.176335 -1.583500 20 1 0 -0.613489 -1.506506 0.996834 21 1 0 -2.575669 -2.399423 0.206147 22 1 0 -4.273006 -0.645098 0.458997 23 1 0 -3.781575 1.195252 -0.948224 24 1 0 -1.772482 0.848209 -1.746913 25 1 0 1.220880 -1.427212 1.516620 26 1 0 2.274573 -2.449094 -0.463738 27 1 0 3.606770 -0.746086 0.878833 28 1 0 3.867207 1.584173 0.010620 29 1 0 2.068600 1.472200 1.695521 30 1 0 -1.402848 2.245316 -0.754027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1136947 0.5744015 0.4921346 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 410.7382675691 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.001360 0.003633 0.009840 Ang= -1.21 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) = 0.147437543376 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 1.0034 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 -0.042872751 0.045287032 -0.039517117 2 6 0.035872591 -0.026701742 0.007026555 3 6 -0.064685495 0.010262416 0.007937337 4 6 0.029936382 -0.016010292 -0.026290760 5 6 0.002983815 0.002409588 -0.004008304 6 6 0.013762306 -0.021014377 0.019095332 7 1 -0.006623857 -0.001022498 0.003988368 8 1 0.000488137 -0.000013598 -0.000259174 9 1 0.003745711 0.000084460 -0.001600769 10 6 -0.019600118 -0.021485179 0.002540797 11 6 0.002197732 0.004271596 0.000100261 12 6 0.000193583 0.001101530 -0.000293531 13 6 -0.006128821 0.000019741 0.008106904 14 6 -0.027467415 -0.023085353 0.022511226 15 6 0.057977243 0.041693426 -0.013374941 16 1 0.000267269 0.000178478 -0.000427075 17 1 -0.000057614 0.000377861 0.000148776 18 1 0.001338747 0.000002734 -0.000402170 19 1 0.003899961 0.003161400 -0.005121964 20 1 0.011512918 -0.002898766 -0.007846143 21 1 0.000123213 -0.000489294 0.000507906 22 1 -0.000849016 -0.000552468 0.000839407 23 1 0.004547923 0.002988241 -0.004211632 24 1 0.000390075 -0.007704726 0.012444150 25 1 0.001893490 0.001279545 0.005587189 26 1 0.000123993 -0.001685376 0.004048170 27 1 -0.000177083 -0.000626059 0.001049377 28 1 0.000387763 0.000019110 -0.000461241 29 1 -0.000414305 -0.000224668 0.000908941 30 1 -0.002766379 0.010377238 0.006974126 ------------------------------------------------------------------- Cartesian Forces: Max 0.064685495 RMS 0.016191833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040073618 RMS 0.007707828 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.04D-02 DEPred=-6.63D-02 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 5.0454D-01 1.2632D+00 Trust test= 9.10D-01 RLast= 4.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.00548 0.00776 0.00811 0.01169 Eigenvalues --- 0.01262 0.01723 0.01870 0.02408 0.02580 Eigenvalues --- 0.02968 0.03115 0.03223 0.03541 0.03771 Eigenvalues --- 0.04213 0.04414 0.04729 0.04818 0.05142 Eigenvalues --- 0.05212 0.05619 0.05708 0.06037 0.06124 Eigenvalues --- 0.06375 0.06752 0.07375 0.07436 0.08085 Eigenvalues --- 0.08109 0.08218 0.08256 0.08384 0.08409 Eigenvalues --- 0.08952 0.09113 0.09282 0.10095 0.10336 Eigenvalues --- 0.10968 0.12186 0.12363 0.12731 0.13674 Eigenvalues --- 0.15535 0.16496 0.18971 0.20495 0.21485 Eigenvalues --- 0.22369 0.23310 0.23933 0.24996 0.27036 Eigenvalues --- 0.27411 0.27651 0.27930 0.28255 0.32674 Eigenvalues --- 0.32754 0.32828 0.32838 0.32898 0.32930 Eigenvalues --- 0.32935 0.32967 0.32976 0.33003 0.33067 Eigenvalues --- 0.33132 0.33155 0.33178 0.33219 0.33374 Eigenvalues --- 0.33567 0.34660 0.35383 0.37153 0.37260 Eigenvalues --- 0.45753 0.528881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.42096623D-02 EMin= 4.60260669D-03 Quartic linear search produced a step of 1.06243. Iteration 1 RMS(Cart)= 0.17098163 RMS(Int)= 0.01866416 Iteration 2 RMS(Cart)= 0.05391181 RMS(Int)= 0.00376553 Iteration 3 RMS(Cart)= 0.00215655 RMS(Int)= 0.00356396 Iteration 4 RMS(Cart)= 0.00000988 RMS(Int)= 0.00356395 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00356395 Iteration 1 RMS(Cart)= 0.00341720 RMS(Int)= 0.00049411 Iteration 2 RMS(Cart)= 0.00068288 RMS(Int)= 0.00053213 Iteration 3 RMS(Cart)= 0.00013642 RMS(Int)= 0.00054802 Iteration 4 RMS(Cart)= 0.00002725 RMS(Int)= 0.00055148 Iteration 5 RMS(Cart)= 0.00000544 RMS(Int)= 0.00055218 Iteration 6 RMS(Cart)= 0.00000109 RMS(Int)= 0.00055232 Iteration 7 RMS(Cart)= 0.00000022 RMS(Int)= 0.00055235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81524 -0.01012 0.01266 -0.06603 -0.05996 2.75528 R2 2.80236 0.01415 0.04527 -0.01509 0.03038 2.83273 R3 3.96843 -0.01094 0.00000 0.00000 0.00000 3.96843 R4 2.11343 0.00117 0.01953 -0.02609 -0.00656 2.10686 R5 2.91126 -0.02751 -0.07881 -0.03319 -0.11450 2.79676 R6 2.53827 -0.00357 0.00000 0.00000 0.00000 2.53827 R7 2.79308 0.03826 0.14146 -0.06859 0.07425 2.86734 R8 2.05482 0.01375 0.03486 0.00603 0.04089 2.09571 R9 2.05658 0.01257 0.03673 -0.00232 0.03441 2.09099 R10 2.93233 -0.00066 0.01634 -0.03218 -0.01280 2.91952 R11 2.09079 -0.00306 -0.00069 -0.01434 -0.01503 2.07576 R12 2.10404 0.00164 0.01501 -0.01634 -0.00133 2.10271 R13 2.92232 0.00396 0.01428 -0.01318 0.00135 2.92367 R14 2.09331 -0.00006 -0.00007 -0.00020 -0.00027 2.09303 R15 2.08830 -0.00098 0.00010 -0.00509 -0.00498 2.08331 R16 2.09745 0.00055 0.00710 -0.00888 -0.00178 2.09567 R17 2.09047 0.00005 0.00394 -0.00621 -0.00226 2.08821 R18 2.79314 0.00211 0.01277 -0.00821 0.00390 2.79703 R19 2.92162 -0.03088 -0.12115 0.00669 -0.11907 2.80255 R20 2.93489 0.00301 0.01288 -0.01688 -0.00360 2.93130 R21 2.09112 0.00006 0.00002 0.00028 0.00031 2.09143 R22 2.09657 -0.00054 0.00031 -0.00327 -0.00295 2.09362 R23 2.90992 0.00031 -0.00019 -0.00201 -0.00115 2.90877 R24 2.09260 0.00010 0.00030 0.00000 0.00031 2.09291 R25 2.08782 -0.00040 0.00003 -0.00208 -0.00205 2.08578 R26 2.95205 0.00497 0.04043 -0.04308 -0.00209 2.94996 R27 2.09027 -0.00099 0.00099 -0.00663 -0.00564 2.08463 R28 2.09452 -0.00075 0.00302 -0.00877 -0.00574 2.08878 R29 2.70508 0.04007 0.11873 -0.03931 0.07904 2.78412 R30 2.09522 -0.00238 0.00169 -0.01484 -0.01314 2.08208 R31 2.09864 0.00053 0.01332 -0.01920 -0.00587 2.09277 R32 2.07485 -0.00603 -0.00871 -0.01585 -0.02455 2.05030 A1 2.00064 0.00739 0.04063 0.01622 0.03622 2.03686 A2 1.94558 0.01024 0.06246 0.03067 0.09370 2.03928 A3 1.85499 -0.00735 -0.05797 0.06292 0.00579 1.86078 A4 1.95620 0.01376 0.02677 0.06936 0.09040 2.04660 A5 1.82238 0.01073 0.05984 -0.02864 0.01743 1.83981 A6 2.49345 -0.02431 -0.08242 -0.04256 -0.10548 2.38797 A7 2.01651 -0.01099 -0.02162 0.01410 -0.02186 1.99466 A8 1.86466 0.00044 -0.02045 -0.00329 -0.02349 1.84117 A9 1.87926 0.00388 -0.00494 0.04020 0.04072 1.91999 A10 1.89379 0.00026 0.01050 -0.05691 -0.04340 1.85040 A11 1.92941 0.00940 0.04834 0.00455 0.05509 1.98451 A12 1.87442 -0.00294 -0.01312 0.00049 -0.01366 1.86076 A13 1.90306 0.00341 0.02300 0.02688 0.04498 1.94804 A14 2.06636 -0.00690 -0.02301 -0.04661 -0.06792 1.99844 A15 1.84494 0.00409 0.02433 -0.00440 0.02106 1.86600 A16 1.90445 0.00196 -0.00194 0.01298 0.01194 1.91639 A17 1.89604 -0.00267 -0.01823 0.00413 -0.01218 1.88387 A18 1.84159 0.00008 -0.00536 0.00859 0.00248 1.84407 A19 1.97899 0.00367 0.00265 0.02065 0.02043 1.99942 A20 1.89588 -0.00278 -0.00829 -0.01036 -0.01915 1.87673 A21 1.91783 0.00086 0.00896 -0.00069 0.00992 1.92776 A22 1.89535 -0.00190 -0.00612 -0.02102 -0.02619 1.86917 A23 1.91643 -0.00069 0.00283 0.00842 0.01147 1.92791 A24 1.85496 0.00060 -0.00049 0.00127 0.00058 1.85554 A25 1.90573 -0.01491 -0.04340 -0.05454 -0.10171 1.80402 A26 1.91515 0.00562 0.02007 0.03965 0.06075 1.97590 A27 1.95019 0.00584 0.01829 -0.00652 0.01001 1.96020 A28 1.93051 0.00694 0.02209 0.02936 0.05263 1.98314 A29 1.91058 -0.00024 -0.00792 -0.01006 -0.01683 1.89375 A30 1.85143 -0.00256 -0.00689 0.00492 -0.00311 1.84832 A31 2.49150 0.00038 0.01527 -0.05076 -0.02495 2.46654 A32 1.81452 -0.01131 -0.05452 0.01438 -0.06260 1.75192 A33 1.95350 0.00974 0.03160 0.01994 0.05687 2.01037 A34 1.89510 0.00012 0.01200 -0.01119 -0.00089 1.89421 A35 1.95112 0.00149 -0.00221 0.00176 0.00041 1.95152 A36 1.92215 -0.00131 -0.00303 0.00512 0.00206 1.92421 A37 1.91172 -0.00327 -0.01389 -0.00303 -0.01632 1.89540 A38 1.92874 0.00298 0.00703 0.00672 0.01408 1.94282 A39 1.85516 0.00002 -0.00019 0.00111 0.00078 1.85594 A40 1.97656 0.00420 0.00734 0.00527 0.01268 1.98924 A41 1.89537 -0.00146 -0.00571 -0.00702 -0.01257 1.88280 A42 1.91301 -0.00144 0.00203 -0.00175 -0.00008 1.91293 A43 1.90098 -0.00262 -0.00635 -0.00183 -0.00853 1.89245 A44 1.91575 0.00042 0.00180 0.00493 0.00697 1.92272 A45 1.85828 0.00065 0.00037 -0.00007 0.00034 1.85861 A46 1.94345 -0.00627 -0.02605 0.01061 -0.01638 1.92707 A47 1.91665 0.00266 0.00840 -0.00067 0.00789 1.92454 A48 1.91386 0.00166 0.00413 0.00662 0.01112 1.92497 A49 1.91787 0.00129 0.00780 -0.00699 0.00099 1.91887 A50 1.91994 0.00201 0.01173 -0.01684 -0.00465 1.91529 A51 1.84979 -0.00105 -0.00475 0.00702 0.00197 1.85176 A52 1.74285 0.00501 0.02743 0.02832 0.05441 1.79726 A53 1.90934 -0.00009 -0.00850 0.00451 -0.00333 1.90601 A54 1.92519 -0.00030 -0.00107 0.00909 0.00695 1.93214 A55 2.08768 -0.00842 -0.03430 -0.05044 -0.08413 2.00355 A56 1.94347 0.00382 0.02312 0.00470 0.02633 1.96980 A57 1.85192 0.00038 -0.00430 0.00774 0.00338 1.85530 A58 1.99289 -0.00516 -0.00340 -0.00600 -0.01226 1.98063 A59 2.05828 0.00186 -0.01540 0.01943 0.00402 2.06230 A60 2.09619 0.00048 0.00913 -0.02850 -0.01866 2.07753 D1 -0.32185 0.01232 0.07108 0.23891 0.32023 -0.00162 D2 2.94189 0.01387 0.06000 0.25364 0.31645 -3.02485 D3 -2.42991 0.00876 0.07291 0.12039 0.19729 -2.23263 D4 0.83383 0.01031 0.06183 0.13511 0.19350 1.02733 D5 -0.65531 -0.01459 -0.07011 -0.16031 -0.22461 -0.87992 D6 1.46326 -0.01195 -0.05717 -0.13375 -0.18996 1.27330 D7 -2.77141 -0.00798 -0.04253 -0.10648 -0.14616 -2.91757 D8 1.50197 -0.00211 -0.00570 -0.06356 -0.06665 1.43532 D9 -2.66264 0.00054 0.00724 -0.03700 -0.03201 -2.69465 D10 -0.61412 0.00450 0.02188 -0.00973 0.01180 -0.60233 D11 1.02005 -0.01376 -0.08082 -0.17821 -0.25504 0.76500 D12 -1.08841 -0.00741 -0.06446 -0.11201 -0.17213 -1.26054 D13 -3.09737 -0.00610 -0.03628 -0.13038 -0.16375 3.02206 D14 -2.31829 -0.00932 -0.03223 -0.19239 -0.22545 -2.54374 D15 1.85644 -0.00297 -0.01588 -0.12619 -0.14254 1.71391 D16 -0.15252 -0.00167 0.01231 -0.14456 -0.13416 -0.28667 D17 3.02090 0.01340 0.09001 0.08678 0.17483 -3.08746 D18 0.15295 0.01939 0.13734 0.17211 0.30122 0.45417 D19 0.06744 0.00863 0.04436 0.09357 0.14071 0.20815 D20 -2.80051 0.01462 0.09170 0.17890 0.26711 -2.53341 D21 -0.56515 0.00348 0.01374 0.03236 0.05078 -0.51438 D22 1.62480 0.00374 0.01364 0.03722 0.05161 1.67641 D23 -2.60068 0.00278 0.01169 0.01676 0.02991 -2.57078 D24 1.52745 -0.00303 -0.01946 -0.00489 -0.02164 1.50581 D25 -2.56578 -0.00277 -0.01956 -0.00003 -0.02080 -2.58659 D26 -0.50808 -0.00373 -0.02151 -0.02049 -0.04251 -0.55059 D27 -2.70451 -0.00104 -0.00273 -0.03568 -0.03426 -2.73876 D28 -0.51455 -0.00079 -0.00283 -0.03081 -0.03342 -0.54797 D29 1.54315 -0.00175 -0.00478 -0.05128 -0.05513 1.48802 D30 -0.46019 -0.00090 -0.00046 0.03819 0.03789 -0.42230 D31 1.64859 -0.00289 -0.01238 0.01766 0.00429 1.65288 D32 -2.61209 -0.00328 -0.01267 0.01294 -0.00049 -2.61257 D33 -2.74122 0.00401 0.01350 0.06869 0.08346 -2.65776 D34 -0.63244 0.00203 0.00158 0.04816 0.04986 -0.58258 D35 1.39007 0.00164 0.00128 0.04344 0.04508 1.43515 D36 1.54250 0.00432 0.03089 0.04945 0.08083 1.62333 D37 -2.63190 0.00233 0.01897 0.02892 0.04723 -2.58467 D38 -0.60939 0.00194 0.01868 0.02420 0.04245 -0.56694 D39 1.11429 -0.00201 -0.00903 0.00506 -0.00945 1.10483 D40 -0.99493 -0.00371 -0.02042 -0.02739 -0.04866 -1.04360 D41 -3.02890 -0.00451 -0.02028 -0.04449 -0.06545 -3.09435 D42 -0.99479 0.00047 0.00411 0.01958 0.02019 -0.97460 D43 -3.10401 -0.00123 -0.00728 -0.01287 -0.01902 -3.12303 D44 1.14521 -0.00202 -0.00714 -0.02996 -0.03580 1.10941 D45 -3.01623 0.00121 0.00658 0.02528 0.02808 -2.98816 D46 1.15773 -0.00049 -0.00482 -0.00717 -0.01113 1.14660 D47 -0.87624 -0.00129 -0.00467 -0.02427 -0.02792 -0.90415 D48 -2.02743 0.00996 0.05318 0.08852 0.14305 -1.88438 D49 0.08353 0.00691 0.04249 0.07838 0.12241 0.20595 D50 2.14174 0.00702 0.03890 0.08418 0.12498 2.26672 D51 0.82755 0.00168 -0.00307 -0.00239 -0.00745 0.82010 D52 2.93852 -0.00137 -0.01375 -0.01254 -0.02809 2.91043 D53 -1.28646 -0.00126 -0.01735 -0.00673 -0.02553 -1.31199 D54 1.81852 0.00366 0.01872 -0.04394 -0.02383 1.79469 D55 -1.85784 -0.00131 0.00402 -0.08025 -0.07580 -1.93364 D56 -1.14583 0.00810 0.04790 0.02392 0.07123 -1.07459 D57 1.46100 0.00313 0.03319 -0.01239 0.01926 1.48026 D58 -0.81624 0.00257 0.00617 0.01017 0.01727 -0.79897 D59 1.29774 0.00096 -0.00110 0.00634 0.00577 1.30350 D60 -2.96191 0.00014 -0.00274 0.00138 -0.00085 -2.96276 D61 -2.95132 0.00270 0.00984 0.01697 0.02731 -2.92401 D62 -0.83735 0.00108 0.00257 0.01314 0.01581 -0.82154 D63 1.18619 0.00026 0.00093 0.00818 0.00920 1.19539 D64 1.29372 0.00288 0.01422 0.01349 0.02803 1.32174 D65 -2.87550 0.00126 0.00695 0.00966 0.01652 -2.85898 D66 -0.85196 0.00044 0.00530 0.00470 0.00991 -0.84205 D67 0.99944 -0.00091 -0.00805 -0.01706 -0.02489 0.97455 D68 3.12774 -0.00164 -0.00977 -0.01927 -0.02922 3.09852 D69 -1.12955 -0.00042 -0.00835 -0.00736 -0.01566 -1.14521 D70 -1.11137 0.00004 -0.00115 -0.01031 -0.01114 -1.12250 D71 1.01693 -0.00069 -0.00287 -0.01252 -0.01547 1.00146 D72 3.04282 0.00053 -0.00145 -0.00061 -0.00190 3.04092 D73 -3.13959 0.00051 0.00101 -0.01194 -0.01054 3.13306 D74 -1.01129 -0.00023 -0.00071 -0.01416 -0.01487 -1.02616 D75 1.01460 0.00100 0.00071 -0.00225 -0.00131 1.01330 D76 -1.11461 0.00539 0.02603 0.01825 0.04431 -1.07030 D77 1.09090 -0.00161 -0.00222 -0.02220 -0.02472 1.06619 D78 3.12165 -0.00137 -0.01312 -0.00493 -0.01856 3.10308 D79 3.04098 0.00533 0.02743 0.01679 0.04458 3.08557 D80 -1.03669 -0.00166 -0.00082 -0.02366 -0.02444 -1.06113 D81 0.99405 -0.00142 -0.01172 -0.00639 -0.01829 0.97576 D82 1.01086 0.00467 0.02195 0.02219 0.04433 1.05519 D83 -3.06681 -0.00233 -0.00631 -0.01825 -0.02470 -3.09151 D84 -1.03607 -0.00209 -0.01721 -0.00098 -0.01854 -1.05461 D85 1.18796 -0.00517 -0.02823 -0.03436 -0.06556 1.12240 D86 -1.40623 -0.00050 -0.00518 -0.01334 -0.02067 -1.42690 D87 -0.89094 -0.00446 -0.02079 -0.03521 -0.05620 -0.94714 D88 2.79806 0.00022 0.00227 -0.01420 -0.01131 2.78675 D89 -3.06201 -0.00140 -0.00738 -0.00732 -0.01490 -3.07690 D90 0.62699 0.00328 0.01568 0.01369 0.02999 0.65698 Item Value Threshold Converged? Maximum Force 0.040112 0.000450 NO RMS Force 0.007701 0.000300 NO Maximum Displacement 1.032904 0.001800 NO RMS Displacement 0.202639 0.001200 NO Predicted change in Energy=-5.144912D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938016 -0.512200 -1.546795 2 6 0 0.601648 0.669239 -0.761352 3 6 0 1.711411 1.361329 -0.068691 4 6 0 2.960983 1.535705 -0.911574 5 6 0 3.108717 0.402689 -1.951430 6 6 0 2.382552 -0.911444 -1.578087 7 1 0 3.041758 2.511170 -1.410101 8 1 0 2.665214 0.761353 -2.900857 9 1 0 2.733350 -1.357884 -0.625473 10 6 0 -0.740124 0.730901 -0.766021 11 6 0 -1.859627 1.576572 -0.294503 12 6 0 -2.566209 0.849448 0.879455 13 6 0 -2.836788 -0.643203 0.618520 14 6 0 -1.509540 -1.382577 0.259875 15 6 0 -1.072593 -0.699876 -0.970404 16 1 0 -1.507707 2.563400 0.062137 17 1 0 -1.917750 0.936750 1.773030 18 1 0 -3.298886 -1.108571 1.505543 19 1 0 -0.809372 -1.301750 1.106732 20 1 0 0.578173 -0.534545 -2.601795 21 1 0 2.593229 -1.662984 -2.360325 22 1 0 4.173513 0.208501 -2.160907 23 1 0 3.829512 1.479944 -0.218276 24 1 0 1.998510 0.694981 0.770021 25 1 0 -1.509433 -0.993604 -1.919118 26 1 0 -1.692300 -2.464485 0.109824 27 1 0 -3.564800 -0.762666 -0.204579 28 1 0 -3.508361 1.369833 1.124002 29 1 0 -2.563998 1.778560 -1.125466 30 1 0 1.346256 2.302009 0.385334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458034 0.000000 3 C 2.508593 1.479980 0.000000 4 C 2.947849 2.517893 1.517329 0.000000 5 C 2.390124 2.787962 2.533014 1.544944 0.000000 6 C 1.499019 2.517386 2.809662 2.601414 1.547141 7 H 3.685808 3.125335 2.211637 1.098447 2.177892 8 H 2.537446 2.973932 3.048094 2.155075 1.107586 9 H 2.187976 2.944800 2.957783 2.916595 2.235773 10 C 2.229588 1.343197 2.625592 3.790394 4.040606 11 C 3.709180 2.664409 3.584639 4.860116 5.367295 12 C 4.474413 3.572120 4.411240 5.850519 6.357538 13 C 4.353722 3.930572 5.017621 6.379888 6.561064 14 C 3.164197 3.116083 4.243996 5.465733 5.422670 15 C 2.100000 2.172847 3.579432 4.612051 4.434120 16 H 4.246120 2.952178 3.438722 4.687585 5.480374 17 H 4.612602 3.583577 4.091823 5.600703 6.278710 18 H 5.255832 4.849082 5.803594 7.212531 7.435856 19 H 3.273830 3.060313 3.850708 5.132278 5.254416 20 H 1.114904 2.199290 3.360830 3.580581 2.775795 21 H 2.173906 3.458667 3.895595 3.530685 2.167932 22 H 3.371199 3.863839 3.430499 2.189185 1.102443 23 H 3.754244 3.372133 2.126687 1.112706 2.164220 24 H 2.819498 2.072918 1.109001 2.112092 2.953691 25 H 2.521980 2.926112 4.398139 5.234230 4.824727 26 H 3.670745 3.980123 5.123863 6.220756 5.959801 27 H 4.705277 4.440680 5.689308 6.954724 6.996097 28 H 5.517742 4.575759 5.354308 6.784062 7.360664 29 H 4.205853 3.374090 4.423797 5.534450 5.895332 30 H 3.437958 2.129617 1.106507 2.208288 3.489148 6 7 8 9 10 6 C 0.000000 7 H 3.489564 0.000000 8 H 2.151247 2.329377 0.000000 9 H 1.108983 3.959840 3.110174 0.000000 10 C 3.620477 4.229283 4.019301 4.055589 0.000000 11 C 5.082705 5.112887 5.285059 5.460404 1.480127 12 C 5.799180 6.281137 6.454944 5.934850 2.460941 13 C 5.669086 6.972996 6.680630 5.751932 2.863759 14 C 4.329948 6.218071 5.658200 4.334347 2.472095 15 C 3.514551 5.237560 4.453430 3.877777 1.483048 16 H 5.467996 4.782034 5.425861 5.816858 2.152459 17 H 5.756596 6.099823 6.548247 5.714096 2.806413 18 H 6.467331 7.861761 7.647448 6.402441 3.884704 19 H 4.189149 5.975283 5.691213 3.943927 2.764719 20 H 2.108510 4.094602 2.474778 3.037848 2.590237 21 H 1.105032 4.304377 2.484908 1.767041 4.402697 22 H 2.191232 2.673361 1.768655 2.623965 5.134437 23 H 3.108298 1.761939 3.011346 3.069308 4.662903 24 H 2.870836 3.023217 3.731520 2.588754 3.140196 25 H 3.907761 5.766791 4.633720 4.450553 2.212552 26 H 4.676045 7.034104 6.201464 4.620779 3.447352 27 H 6.105706 7.471138 6.957415 6.340199 3.244188 28 H 6.870834 7.115363 7.394780 7.032784 3.412265 29 H 5.648835 5.660587 5.615281 6.176501 2.133847 30 H 3.905792 2.478319 3.861648 4.042348 2.854292 11 12 13 14 15 11 C 0.000000 12 C 1.551175 0.000000 13 C 2.591497 1.539256 0.000000 14 C 3.030918 2.546049 1.561053 0.000000 15 C 2.501695 2.837828 2.374926 1.473292 0.000000 16 H 1.106738 2.173952 3.515441 3.950929 3.450280 17 H 2.165050 1.107518 2.161892 2.799206 3.304431 18 H 3.538591 2.182348 1.103138 2.197391 3.354657 19 H 3.369160 2.786716 2.186882 1.101788 2.178539 20 H 3.965259 4.890979 4.695124 3.642370 2.326758 21 H 5.881350 6.590015 6.276827 4.876145 4.037043 22 H 6.461723 7.421487 7.589133 6.378778 5.455647 23 H 5.690470 6.519799 7.046101 6.076852 5.417375 24 H 4.098248 4.568642 5.019342 4.108882 3.795573 25 H 3.060689 3.513634 2.885179 2.213438 1.084972 26 H 4.064680 3.512578 2.210360 1.107448 2.159809 27 H 2.896159 2.184314 1.105335 2.196384 2.607973 28 H 2.184770 1.103746 2.181476 3.509667 3.821412 29 H 1.107898 2.209743 2.996805 3.608856 2.896718 30 H 3.356505 4.202555 5.121182 4.663420 4.086584 16 17 18 19 20 16 H 0.000000 17 H 2.396097 0.000000 18 H 4.333026 2.482424 0.000000 19 H 4.064263 2.585216 2.528646 0.000000 20 H 4.587449 5.247231 5.677264 4.033244 0.000000 21 H 6.367756 6.647720 7.068899 4.871208 2.322097 22 H 6.539398 7.287640 8.426998 6.147151 3.697698 23 H 5.453294 6.106667 7.777276 5.568906 4.506721 24 H 4.035547 4.049886 5.644130 3.461865 3.859823 25 H 4.071566 4.186281 3.865703 3.121027 2.243854 26 H 5.031499 3.792821 2.523421 1.767864 4.028969 27 H 3.919883 3.084109 1.764902 3.098796 4.791963 28 H 2.560230 1.771678 2.516335 3.797657 5.848759 29 H 1.772605 3.086675 3.974644 4.189240 4.171719 30 H 2.884074 3.800443 5.870628 4.260778 4.190338 21 22 23 24 25 21 H 0.000000 22 H 2.457544 0.000000 23 H 3.999346 2.347066 0.000000 24 H 3.963932 3.682070 2.223840 0.000000 25 H 4.180260 5.813725 6.125001 4.731643 0.000000 26 H 5.010968 6.834387 6.793863 4.903077 2.512675 27 H 6.586284 8.040639 7.726923 5.833095 2.686542 28 H 7.652968 8.435076 7.460444 5.559349 4.340752 29 H 6.321874 6.995090 6.464452 5.058013 3.070323 30 H 4.981442 4.342753 2.684529 1.776501 4.932193 26 27 28 29 30 26 H 0.000000 27 H 2.549764 0.000000 28 H 4.362182 2.513138 0.000000 29 H 4.504357 2.882267 2.473659 0.000000 30 H 5.659346 5.818823 4.998189 4.224524 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032743 -1.003257 0.395461 2 6 0 -0.569648 0.351855 0.121459 3 6 0 -1.454921 1.220510 -0.686050 4 6 0 -2.919777 1.153240 -0.296230 5 6 0 -3.291456 -0.229698 0.283587 6 6 0 -2.367953 -1.385758 -0.168423 7 1 0 -3.244777 1.944976 0.392331 8 1 0 -3.211843 -0.161476 1.386199 9 1 0 -2.351234 -1.537716 -1.266818 10 6 0 0.687688 0.401304 0.591393 11 6 0 1.818024 1.339829 0.771080 12 6 0 2.927874 0.976042 -0.249723 13 6 0 3.233873 -0.530320 -0.330633 14 6 0 1.934512 -1.333336 -0.652676 15 6 0 1.064629 -1.029934 0.497038 16 1 0 1.511980 2.389655 0.600577 17 1 0 2.596768 1.320227 -1.248974 18 1 0 3.997207 -0.724254 -1.103047 19 1 0 1.540214 -1.008448 -1.628848 20 1 0 -1.031497 -1.329789 1.461476 21 1 0 -2.750475 -2.328936 0.261911 22 1 0 -4.344779 -0.469284 0.063380 23 1 0 -3.509840 1.304243 -1.227433 24 1 0 -1.394969 0.824812 -1.720318 25 1 0 1.197233 -1.586377 1.418966 26 1 0 2.156306 -2.413879 -0.751046 27 1 0 3.665560 -0.885567 0.622893 28 1 0 3.847401 1.538909 -0.013280 29 1 0 2.195809 1.290379 1.811402 30 1 0 -1.049679 2.249672 -0.717070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0923433 0.5840402 0.5065542 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 411.9598944715 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.009027 0.004802 0.014763 Ang= -2.06 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) = 0.104585198991 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0024 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 -0.039726254 -0.004251306 -0.013541258 2 6 0.014088010 0.006932934 -0.006074239 3 6 -0.011842320 0.012653557 0.007690730 4 6 0.014921925 -0.009858516 -0.001877891 5 6 0.003718126 0.002006846 -0.001626159 6 6 0.000177207 -0.008411510 0.011379417 7 1 -0.004278305 0.001745228 -0.000362421 8 1 0.001915444 0.000778618 -0.003152781 9 1 0.000321911 0.004174508 -0.002293691 10 6 -0.018271440 0.000574701 0.020016531 11 6 0.003144491 0.005052163 0.001969165 12 6 -0.000765278 0.000747831 0.000814452 13 6 0.002602073 -0.000238714 0.001607429 14 6 -0.009687194 -0.008758015 0.006946775 15 6 0.044539394 -0.004270497 -0.038817395 16 1 0.000479445 0.000895649 -0.001461314 17 1 -0.000435729 0.000532477 0.001080351 18 1 0.000773404 -0.000005035 0.000438104 19 1 0.003519085 0.000503217 -0.000441966 20 1 -0.002758156 0.000289712 0.007771051 21 1 -0.001342273 -0.002349202 0.001267743 22 1 0.000180613 -0.000457419 0.001453117 23 1 0.001450315 0.002828646 -0.001412996 24 1 -0.001681555 -0.000921615 0.007665279 25 1 -0.004470052 -0.002363321 0.001635751 26 1 0.000481821 0.001121804 0.000335992 27 1 -0.000096496 0.000160277 -0.000055027 28 1 -0.000306868 -0.000257658 -0.000620449 29 1 -0.000498789 -0.001112438 0.000839154 30 1 0.003847449 0.002257076 -0.001173452 ------------------------------------------------------------------- Cartesian Forces: Max 0.044539394 RMS 0.009288191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032573505 RMS 0.004375952 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.29D-02 DEPred=-5.14D-02 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 8.4853D-01 3.1222D+00 Trust test= 8.33D-01 RLast= 1.04D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00452 0.00507 0.00761 0.00834 0.01258 Eigenvalues --- 0.01323 0.01625 0.01944 0.02293 0.02394 Eigenvalues --- 0.02916 0.03173 0.03467 0.03521 0.03989 Eigenvalues --- 0.04422 0.04746 0.04823 0.05015 0.05223 Eigenvalues --- 0.05396 0.05615 0.05740 0.06003 0.06222 Eigenvalues --- 0.06565 0.06607 0.07369 0.07557 0.07935 Eigenvalues --- 0.08185 0.08325 0.08521 0.08598 0.08636 Eigenvalues --- 0.08649 0.08929 0.09170 0.09957 0.10302 Eigenvalues --- 0.11482 0.12197 0.12399 0.12802 0.13487 Eigenvalues --- 0.15750 0.16495 0.18992 0.19373 0.20803 Eigenvalues --- 0.22366 0.23637 0.24515 0.25700 0.27067 Eigenvalues --- 0.27422 0.27729 0.27994 0.28683 0.32668 Eigenvalues --- 0.32763 0.32826 0.32840 0.32895 0.32923 Eigenvalues --- 0.32938 0.32948 0.32968 0.33065 0.33116 Eigenvalues --- 0.33131 0.33155 0.33194 0.33227 0.33341 Eigenvalues --- 0.33554 0.34645 0.35222 0.36922 0.37315 Eigenvalues --- 0.45520 0.482591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.41900012D-02 EMin= 4.51980037D-03 Quartic linear search produced a step of 0.08360. Iteration 1 RMS(Cart)= 0.16054859 RMS(Int)= 0.01284261 Iteration 2 RMS(Cart)= 0.03531516 RMS(Int)= 0.00126486 Iteration 3 RMS(Cart)= 0.00063366 RMS(Int)= 0.00121997 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00121997 Iteration 1 RMS(Cart)= 0.00094865 RMS(Int)= 0.00013331 Iteration 2 RMS(Cart)= 0.00018597 RMS(Int)= 0.00014343 Iteration 3 RMS(Cart)= 0.00003645 RMS(Int)= 0.00014758 Iteration 4 RMS(Cart)= 0.00000715 RMS(Int)= 0.00014846 Iteration 5 RMS(Cart)= 0.00000140 RMS(Int)= 0.00014864 Iteration 6 RMS(Cart)= 0.00000027 RMS(Int)= 0.00014867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75528 0.00412 -0.00501 0.01861 0.01202 2.76730 R2 2.83273 0.00618 0.00254 0.01723 0.02005 2.85279 R3 3.96843 -0.03257 0.00000 0.00000 0.00000 3.96843 R4 2.10686 -0.00647 -0.00055 -0.01563 -0.01618 2.09068 R5 2.79676 0.00781 -0.00957 0.02024 0.01009 2.80685 R6 2.53827 0.00968 0.00000 0.00000 0.00000 2.53827 R7 2.86734 0.01225 0.00621 0.05347 0.06056 2.92789 R8 2.09571 0.00592 0.00342 0.02130 0.02472 2.12043 R9 2.09099 0.00017 0.00288 0.00716 0.01004 2.10103 R10 2.91952 0.00331 -0.00107 0.00956 0.00920 2.92872 R11 2.07576 0.00140 -0.00126 0.00287 0.00162 2.07738 R12 2.10271 0.00011 -0.00011 0.00216 0.00205 2.10476 R13 2.92367 0.00653 0.00011 0.01370 0.01307 2.93674 R14 2.09303 0.00219 -0.00002 0.00597 0.00595 2.09898 R15 2.08331 -0.00002 -0.00042 -0.00033 -0.00075 2.08257 R16 2.09567 -0.00355 -0.00015 -0.00887 -0.00902 2.08665 R17 2.08821 0.00044 -0.00019 0.00158 0.00140 2.08960 R18 2.79703 -0.00093 0.00033 -0.00125 -0.00138 2.79565 R19 2.80255 0.01343 -0.00995 0.04109 0.03007 2.83262 R20 2.93130 0.00248 -0.00030 0.00785 0.00754 2.93883 R21 2.09143 0.00048 0.00003 0.00133 0.00136 2.09279 R22 2.09362 -0.00052 -0.00025 -0.00155 -0.00179 2.09183 R23 2.90877 0.00407 -0.00010 0.01060 0.01067 2.91944 R24 2.09291 0.00066 0.00003 0.00186 0.00188 2.09479 R25 2.08578 0.00000 -0.00017 -0.00011 -0.00028 2.08550 R26 2.94996 0.00124 -0.00017 0.01037 0.01067 2.96064 R27 2.08463 0.00003 -0.00047 -0.00011 -0.00058 2.08404 R28 2.08878 0.00009 -0.00048 0.00030 -0.00018 2.08860 R29 2.78412 0.00987 0.00661 0.03871 0.04526 2.82938 R30 2.08208 0.00193 -0.00110 0.00477 0.00367 2.08575 R31 2.09277 -0.00122 -0.00049 -0.00192 -0.00241 2.09036 R32 2.05030 0.00101 -0.00205 0.00019 -0.00187 2.04843 A1 2.03686 -0.00524 0.00303 0.00205 -0.00156 2.03530 A2 2.03928 0.00048 0.00783 0.03386 0.03742 2.07670 A3 1.86078 0.00809 0.00048 0.07413 0.07341 1.93419 A4 2.04660 0.00710 0.00756 0.01556 0.01947 2.06607 A5 1.83981 -0.01026 0.00146 0.01963 0.01415 1.85396 A6 2.38797 0.00251 -0.00882 -0.04977 -0.05428 2.33369 A7 1.99466 -0.00487 -0.00183 -0.00265 -0.00821 1.98645 A8 1.84117 0.00043 -0.00196 -0.00904 -0.01087 1.83030 A9 1.91999 0.00442 0.00340 0.02224 0.02725 1.94723 A10 1.85040 -0.00053 -0.00363 -0.00711 -0.00936 1.84104 A11 1.98451 0.00188 0.00461 0.00669 0.01140 1.99591 A12 1.86076 -0.00151 -0.00114 -0.01418 -0.01553 1.84523 A13 1.94804 0.00161 0.00376 0.02792 0.03066 1.97870 A14 1.99844 -0.00161 -0.00568 -0.03242 -0.03768 1.96076 A15 1.86600 -0.00058 0.00176 0.00899 0.01063 1.87663 A16 1.91639 -0.00005 0.00100 -0.00381 -0.00264 1.91376 A17 1.88387 0.00044 -0.00102 0.00101 0.00024 1.88410 A18 1.84407 0.00021 0.00021 -0.00132 -0.00124 1.84283 A19 1.99942 0.00041 0.00171 -0.00387 -0.00428 1.99514 A20 1.87673 0.00124 -0.00160 0.00425 0.00309 1.87982 A21 1.92776 -0.00150 0.00083 -0.00117 0.00043 1.92819 A22 1.86917 -0.00140 -0.00219 -0.00119 -0.00277 1.86640 A23 1.92791 0.00154 0.00096 0.00674 0.00834 1.93625 A24 1.85554 -0.00037 0.00005 -0.00502 -0.00526 1.85028 A25 1.80402 0.00172 -0.00850 -0.00824 -0.01706 1.78696 A26 1.97590 0.00073 0.00508 0.00397 0.00903 1.98493 A27 1.96020 -0.00181 0.00084 0.00259 0.00339 1.96359 A28 1.98314 -0.00189 0.00440 -0.01066 -0.00721 1.97592 A29 1.89375 0.00079 -0.00141 0.01303 0.01282 1.90657 A30 1.84832 0.00036 -0.00026 -0.00017 -0.00055 1.84777 A31 2.46654 -0.00257 -0.00209 -0.04600 -0.04454 2.42200 A32 1.75192 -0.00376 -0.00523 0.03412 0.02396 1.77588 A33 2.01037 0.00712 0.00475 0.01835 0.02432 2.03469 A34 1.89421 -0.00484 -0.00007 -0.02357 -0.02492 1.86929 A35 1.95152 0.00209 0.00003 0.00101 0.00188 1.95341 A36 1.92421 0.00062 0.00017 0.00820 0.00829 1.93250 A37 1.89540 0.00130 -0.00136 0.00526 0.00389 1.89929 A38 1.94282 0.00173 0.00118 0.00792 0.00975 1.95257 A39 1.85594 -0.00069 0.00007 0.00205 0.00189 1.85783 A40 1.98924 0.00292 0.00106 0.00610 0.00704 1.99628 A41 1.88280 -0.00072 -0.00105 -0.00255 -0.00341 1.87939 A42 1.91293 -0.00088 -0.00001 0.00093 0.00078 1.91371 A43 1.89245 -0.00152 -0.00071 0.00165 0.00048 1.89293 A44 1.92272 -0.00031 0.00058 -0.00501 -0.00392 1.91880 A45 1.85861 0.00034 0.00003 -0.00154 -0.00152 1.85709 A46 1.92707 0.00286 -0.00137 0.02805 0.02560 1.95267 A47 1.92454 -0.00145 0.00066 -0.00188 -0.00112 1.92342 A48 1.92497 -0.00035 0.00093 -0.01244 -0.01101 1.91396 A49 1.91887 -0.00089 0.00008 -0.00219 -0.00206 1.91680 A50 1.91529 -0.00100 -0.00039 -0.01285 -0.01268 1.90260 A51 1.85176 0.00070 0.00016 -0.00016 -0.00022 1.85154 A52 1.79726 0.00043 0.00455 0.00836 0.01278 1.81004 A53 1.90601 -0.00044 -0.00028 0.01004 0.00959 1.91560 A54 1.93214 0.00206 0.00058 0.00375 0.00435 1.93649 A55 2.00355 -0.00176 -0.00703 -0.03228 -0.03915 1.96440 A56 1.96980 -0.00017 0.00220 0.01077 0.01258 1.98238 A57 1.85530 0.00003 0.00028 0.00043 0.00066 1.85596 A58 1.98063 -0.00744 -0.00103 -0.03672 -0.03841 1.94222 A59 2.06230 0.00453 0.00034 0.02441 0.02371 2.08601 A60 2.07753 0.00047 -0.00156 -0.01354 -0.01533 2.06219 D1 -0.00162 0.00364 0.02677 0.14731 0.17467 0.17305 D2 -3.02485 0.00794 0.02645 0.24895 0.27973 -2.74512 D3 -2.23263 -0.00377 0.01649 -0.00250 0.01350 -2.21913 D4 1.02733 0.00053 0.01618 0.09914 0.11855 1.14589 D5 -0.87992 -0.00330 -0.01878 -0.09484 -0.11196 -0.99188 D6 1.27330 -0.00405 -0.01588 -0.11119 -0.12713 1.14617 D7 -2.91757 -0.00438 -0.01222 -0.10667 -0.11876 -3.03633 D8 1.43532 0.00059 -0.00557 0.02601 0.02313 1.45845 D9 -2.69465 -0.00016 -0.00268 0.00966 0.00796 -2.68669 D10 -0.60233 -0.00049 0.00099 0.01418 0.01633 -0.58600 D11 0.76500 -0.00449 -0.02132 -0.12589 -0.14608 0.61892 D12 -1.26054 -0.00154 -0.01439 -0.11006 -0.12379 -1.38433 D13 3.02206 -0.00210 -0.01369 -0.09927 -0.11257 2.90949 D14 -2.54374 -0.01152 -0.01885 -0.26024 -0.27768 -2.82142 D15 1.71391 -0.00857 -0.01192 -0.24441 -0.25539 1.45852 D16 -0.28667 -0.00913 -0.01122 -0.23362 -0.24417 -0.53085 D17 -3.08746 -0.00951 0.01462 -0.15318 -0.13826 3.05746 D18 0.45417 -0.01392 0.02518 -0.18923 -0.16401 0.29016 D19 0.20815 -0.00405 0.01176 -0.02997 -0.01920 0.18895 D20 -2.53341 -0.00846 0.02233 -0.06602 -0.04495 -2.57836 D21 -0.51438 0.00253 0.00424 0.02452 0.02984 -0.48454 D22 1.67641 0.00251 0.00431 0.01652 0.02084 1.69725 D23 -2.57078 0.00146 0.00250 0.00240 0.00503 -2.56575 D24 1.50581 0.00010 -0.00181 0.00751 0.00655 1.51235 D25 -2.58659 0.00008 -0.00174 -0.00049 -0.00245 -2.58904 D26 -0.55059 -0.00097 -0.00355 -0.01462 -0.01826 -0.56886 D27 -2.73876 -0.00106 -0.00286 -0.01069 -0.01223 -2.75100 D28 -0.54797 -0.00108 -0.00279 -0.01869 -0.02124 -0.56921 D29 1.48802 -0.00212 -0.00461 -0.03281 -0.03705 1.45098 D30 -0.42230 0.00230 0.00317 0.03511 0.03811 -0.38419 D31 1.65288 0.00166 0.00036 0.03420 0.03415 1.68703 D32 -2.61257 0.00114 -0.00004 0.03000 0.02985 -2.58272 D33 -2.65776 0.00324 0.00698 0.05951 0.06669 -2.59107 D34 -0.58258 0.00260 0.00417 0.05860 0.06273 -0.51985 D35 1.43515 0.00207 0.00377 0.05440 0.05843 1.49359 D36 1.62333 0.00277 0.00676 0.06251 0.06940 1.69273 D37 -2.58467 0.00213 0.00395 0.06160 0.06544 -2.51924 D38 -0.56694 0.00160 0.00355 0.05740 0.06114 -0.50580 D39 1.10483 0.00138 -0.00079 -0.01319 -0.01473 1.09010 D40 -1.04360 0.00040 -0.00407 -0.00643 -0.01045 -1.05404 D41 -3.09435 0.00056 -0.00547 -0.00846 -0.01389 -3.10824 D42 -0.97460 0.00054 0.00169 -0.01535 -0.01410 -0.98870 D43 -3.12303 -0.00045 -0.00159 -0.00860 -0.00982 -3.13285 D44 1.10941 -0.00029 -0.00299 -0.01063 -0.01327 1.09614 D45 -2.98816 0.00096 0.00235 -0.01222 -0.01061 -2.99877 D46 1.14660 -0.00003 -0.00093 -0.00547 -0.00633 1.14027 D47 -0.90415 0.00013 -0.00233 -0.00750 -0.00978 -0.91393 D48 -1.88438 0.00032 0.01196 0.02456 0.03721 -1.84717 D49 0.20595 0.00006 0.01023 0.01632 0.02711 0.23306 D50 2.26672 0.00092 0.01045 0.02485 0.03614 2.30286 D51 0.82010 0.00330 -0.00062 0.06328 0.06253 0.88263 D52 2.91043 0.00304 -0.00235 0.05504 0.05243 2.96286 D53 -1.31199 0.00390 -0.00213 0.06357 0.06146 -1.25052 D54 1.79469 -0.00071 -0.00199 -0.04045 -0.04062 1.75408 D55 -1.93364 -0.00463 -0.00634 -0.08756 -0.09325 -2.02688 D56 -1.07459 -0.00178 0.00595 -0.04579 -0.04011 -1.11470 D57 1.48026 -0.00571 0.00161 -0.09291 -0.09274 1.38752 D58 -0.79897 0.00200 0.00144 -0.00585 -0.00331 -0.80228 D59 1.30350 0.00142 0.00048 -0.00169 -0.00064 1.30286 D60 -2.96276 0.00096 -0.00007 -0.00442 -0.00391 -2.96667 D61 -2.92401 0.00160 0.00228 0.00397 0.00694 -2.91707 D62 -0.82154 0.00102 0.00132 0.00813 0.00961 -0.81193 D63 1.19539 0.00056 0.00077 0.00540 0.00634 1.20173 D64 1.32174 0.00066 0.00234 -0.00625 -0.00346 1.31828 D65 -2.85898 0.00008 0.00138 -0.00209 -0.00079 -2.85976 D66 -0.84205 -0.00039 0.00083 -0.00482 -0.00405 -0.84610 D67 0.97455 -0.00041 -0.00208 -0.02765 -0.02957 0.94498 D68 3.09852 -0.00059 -0.00244 -0.01303 -0.01560 3.08291 D69 -1.14521 -0.00081 -0.00131 -0.02183 -0.02309 -1.16830 D70 -1.12250 -0.00029 -0.00093 -0.02950 -0.03012 -1.15262 D71 1.00146 -0.00047 -0.00129 -0.01488 -0.01616 0.98531 D72 3.04092 -0.00069 -0.00016 -0.02368 -0.02364 3.01728 D73 3.13306 0.00034 -0.00088 -0.02584 -0.02641 3.10665 D74 -1.02616 0.00016 -0.00124 -0.01121 -0.01245 -1.03861 D75 1.01330 -0.00006 -0.00011 -0.02001 -0.01993 0.99337 D76 -1.07030 0.00020 0.00370 0.03285 0.03641 -1.03389 D77 1.06619 -0.00183 -0.00207 0.00476 0.00248 1.06867 D78 3.10308 -0.00086 -0.00155 0.01347 0.01168 3.11476 D79 3.08557 0.00072 0.00373 0.01817 0.02202 3.10759 D80 -1.06113 -0.00131 -0.00204 -0.00991 -0.01190 -1.07303 D81 0.97576 -0.00034 -0.00153 -0.00120 -0.00270 0.97306 D82 1.05519 0.00097 0.00371 0.02711 0.03076 1.08595 D83 -3.09151 -0.00107 -0.00206 -0.00097 -0.00317 -3.09467 D84 -1.05461 -0.00010 -0.00155 0.00774 0.00603 -1.04858 D85 1.12240 -0.00472 -0.00548 -0.02683 -0.03296 1.08944 D86 -1.42690 -0.00220 -0.00173 0.00700 0.00446 -1.42244 D87 -0.94714 -0.00356 -0.00470 -0.02790 -0.03263 -0.97976 D88 2.78675 -0.00104 -0.00095 0.00594 0.00480 2.79155 D89 -3.07690 -0.00207 -0.00125 -0.01181 -0.01308 -3.08998 D90 0.65698 0.00045 0.00251 0.02203 0.02434 0.68132 Item Value Threshold Converged? Maximum Force 0.015395 0.000450 NO RMS Force 0.003417 0.000300 NO Maximum Displacement 0.594460 0.001800 NO RMS Displacement 0.187203 0.001200 NO Predicted change in Energy=-1.926875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886176 -0.416782 -1.649289 2 6 0 0.523075 0.798021 -0.916583 3 6 0 1.594116 1.537364 -0.200750 4 6 0 2.961192 1.519571 -0.929685 5 6 0 3.167271 0.267417 -1.819385 6 6 0 2.281745 -0.948258 -1.428145 7 1 0 3.128967 2.428061 -1.525476 8 1 0 2.895440 0.544106 -2.860193 9 1 0 2.463238 -1.305688 -0.399271 10 6 0 -0.818107 0.805401 -0.843413 11 6 0 -1.894043 1.607900 -0.221348 12 6 0 -2.445431 0.783314 0.976383 13 6 0 -2.712173 -0.704543 0.657238 14 6 0 -1.446868 -1.409543 0.060135 15 6 0 -1.149781 -0.618148 -1.175651 16 1 0 -1.519728 2.579491 0.155960 17 1 0 -1.699787 0.838491 1.794782 18 1 0 -3.042549 -1.235624 1.565553 19 1 0 -0.621451 -1.377178 0.792158 20 1 0 0.594053 -0.509190 -2.712358 21 1 0 2.519929 -1.800800 -2.090842 22 1 0 4.232358 -0.014155 -1.847975 23 1 0 3.756864 1.521627 -0.150302 24 1 0 1.754126 0.963424 0.750071 25 1 0 -1.716243 -0.839121 -2.073044 26 1 0 -1.646279 -2.479602 -0.136903 27 1 0 -3.544563 -0.786482 -0.065235 28 1 0 -3.365400 1.256627 1.360524 29 1 0 -2.684849 1.842076 -0.959672 30 1 0 1.254057 2.548817 0.111435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464393 0.000000 3 C 2.533403 1.485319 0.000000 4 C 2.927966 2.542680 1.549374 0.000000 5 C 2.387563 2.844005 2.589896 1.549814 0.000000 6 C 1.509630 2.530633 2.856159 2.607736 1.554056 7 H 3.624717 3.133441 2.214499 1.099304 2.180878 8 H 2.535100 3.077370 3.122922 2.163958 1.110734 9 H 2.199959 2.908166 2.979551 2.917428 2.233169 10 C 2.246719 1.343197 2.601461 3.847152 4.138259 11 C 3.723972 2.642294 3.488932 4.907428 5.474259 12 C 4.408400 3.520734 4.274596 5.779857 6.291653 13 C 4.283806 3.898903 4.930154 6.296990 6.453390 14 C 3.057907 3.115765 4.242629 5.384278 5.256907 15 C 2.100000 2.207056 3.622931 4.640090 4.453713 16 H 4.245580 2.914966 3.302921 4.730824 5.587095 17 H 4.486038 3.506316 3.914123 5.441628 6.089054 18 H 5.142042 4.796914 5.684008 7.061319 7.230409 19 H 3.025882 2.993530 3.793304 4.918458 4.886641 20 H 1.106341 2.222306 3.390675 3.591259 2.832309 21 H 2.186236 3.481405 3.946254 3.545118 2.184093 22 H 3.376169 3.909718 3.475756 2.193498 1.102048 23 H 3.774287 3.401203 2.163394 1.113793 2.169446 24 H 2.900902 2.078600 1.122083 2.141935 3.013886 25 H 2.670303 3.005358 4.484600 5.361818 5.013729 26 H 3.599426 4.007095 5.161419 6.152291 5.791988 27 H 4.719889 4.447597 5.641333 6.956292 7.016870 28 H 5.471304 4.529434 5.207032 6.733496 7.332540 29 H 4.281382 3.373824 4.356415 5.655324 6.120945 30 H 3.468467 2.157880 1.111817 2.248909 3.548696 6 7 8 9 10 6 C 0.000000 7 H 3.482353 0.000000 8 H 2.157436 2.320623 0.000000 9 H 1.104208 3.956313 3.108805 0.000000 10 C 3.609198 4.321761 4.233923 3.926981 0.000000 11 C 5.042569 5.253954 5.570844 5.244668 1.479394 12 C 5.579094 6.327590 6.580383 5.509209 2.441379 13 C 5.417327 6.978278 6.736228 5.316245 2.849452 14 C 4.041078 6.178966 5.585758 3.938371 2.473402 15 C 3.456602 5.263976 4.533467 3.758907 1.498960 16 H 5.422692 4.945757 5.721335 5.591682 2.153697 17 H 5.425156 6.071877 6.547637 5.171281 2.781821 18 H 6.114975 7.814387 7.616717 5.846292 3.862259 19 H 3.679981 5.823822 5.422132 3.307555 2.734487 20 H 2.165707 4.057329 2.535285 3.078738 2.686130 21 H 1.105771 4.309737 2.496296 1.763451 4.414844 22 H 2.203111 2.699240 1.767368 2.626135 5.214212 23 H 3.147886 1.762662 3.006843 3.119160 4.682279 24 H 2.945765 3.035368 3.809518 2.640587 3.029941 25 H 4.051137 5.869443 4.878579 4.526285 2.241226 26 H 4.409274 6.986863 6.098059 4.281943 3.460676 27 H 5.985780 7.549940 7.145340 6.039439 3.251649 28 H 6.672963 7.202642 7.584210 6.605706 3.398477 29 H 5.715985 5.870602 6.036251 6.060138 2.138443 30 H 3.956764 2.491856 3.942534 4.071873 2.871428 11 12 13 14 15 11 C 0.000000 12 C 1.555163 0.000000 13 C 2.605503 1.544902 0.000000 14 C 3.063358 2.577840 1.566702 0.000000 15 C 2.533754 2.876466 2.409983 1.497242 0.000000 16 H 1.107457 2.180888 3.529601 3.990850 3.483524 17 H 2.166681 1.108515 2.167922 2.850724 3.353770 18 H 3.549326 2.186271 1.102829 2.200621 3.387927 19 H 3.399614 2.833472 2.200400 1.103729 2.174289 20 H 4.108262 4.951347 4.724772 3.558470 2.326864 21 H 5.881955 6.382814 6.010709 4.529378 3.962703 22 H 6.542917 7.294232 7.414799 6.151553 5.457494 23 H 5.652012 6.346888 6.888860 5.976192 5.450242 24 H 3.829900 4.209505 4.768497 4.043927 3.826545 25 H 3.073809 3.530299 2.909369 2.224498 1.083984 26 H 4.095875 3.539021 2.217572 1.106172 2.188726 27 H 2.912329 2.181128 1.105239 2.191859 2.645060 28 H 2.188745 1.103600 2.183461 3.532738 3.854339 29 H 1.106949 2.219597 3.016689 3.625690 2.907883 30 H 3.302514 4.189433 5.158802 4.792311 4.179078 16 17 18 19 20 16 H 0.000000 17 H 2.397756 0.000000 18 H 4.342929 2.481433 0.000000 19 H 4.106930 2.660311 2.545564 0.000000 20 H 4.715428 5.233760 5.661546 3.809525 0.000000 21 H 6.368194 6.314264 6.680555 4.284789 2.400738 22 H 6.620365 7.013346 8.128249 5.691010 3.772199 23 H 5.390296 5.833100 7.535158 5.334880 4.548815 24 H 3.699020 3.610615 5.339374 3.335200 3.937356 25 H 4.085827 4.216008 3.893031 3.114073 2.419719 26 H 5.069142 3.839793 2.528915 1.768831 3.941393 27 H 3.934293 3.082759 1.764431 3.103003 4.920598 28 H 2.570496 1.771351 2.521424 3.845676 5.948423 29 H 1.773675 3.092660 3.997117 4.205962 4.399040 30 H 2.774311 3.805793 5.907392 4.403902 4.214359 21 22 23 24 25 21 H 0.000000 22 H 2.486664 0.000000 23 H 4.041562 2.338121 0.000000 24 H 4.037100 3.721174 2.265661 0.000000 25 H 4.343996 6.009748 6.262983 4.823132 0.000000 26 H 4.651445 6.600346 6.723389 4.919747 2.538644 27 H 6.473793 8.015931 7.658031 5.639415 2.716030 28 H 7.476422 8.344775 7.285565 5.164123 4.347558 29 H 6.452892 7.216816 6.500264 4.837329 3.060492 30 H 5.037026 4.390716 2.718027 1.780841 5.007270 26 27 28 29 30 26 H 0.000000 27 H 2.544656 0.000000 28 H 4.376879 2.497835 0.000000 29 H 4.520230 2.906621 2.487812 0.000000 30 H 5.810217 5.846554 4.956749 4.142673 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021557 -0.950654 0.509034 2 6 0 -0.557489 0.422218 0.298532 3 6 0 -1.408933 1.340559 -0.500131 4 6 0 -2.928987 1.119053 -0.297818 5 6 0 -3.291247 -0.335404 0.096194 6 6 0 -2.220006 -1.390455 -0.296745 7 1 0 -3.359550 1.818209 0.433117 8 1 0 -3.390271 -0.371146 1.201928 9 1 0 -2.032111 -1.435827 -1.383903 10 6 0 0.730981 0.445063 0.677348 11 6 0 1.870508 1.388427 0.689669 12 6 0 2.846496 0.941404 -0.435565 13 6 0 3.133153 -0.576380 -0.465281 14 6 0 1.813882 -1.418440 -0.536078 15 6 0 1.068887 -1.015161 0.698460 16 1 0 1.548016 2.428975 0.490370 17 1 0 2.397346 1.232797 -1.406214 18 1 0 3.781830 -0.824775 -1.321873 19 1 0 1.264113 -1.173446 -1.461254 20 1 0 -1.074716 -1.346351 1.540823 21 1 0 -2.577103 -2.396744 -0.009355 22 1 0 -4.279875 -0.609084 -0.306575 23 1 0 -3.432877 1.348539 -1.264237 24 1 0 -1.205715 1.065291 -1.568775 25 1 0 1.339013 -1.487365 1.636051 26 1 0 2.037501 -2.500699 -0.584306 27 1 0 3.697070 -0.866127 0.440036 28 1 0 3.793431 1.501639 -0.349636 29 1 0 2.361217 1.397009 1.681872 30 1 0 -1.081449 2.397718 -0.393789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9929368 0.6028827 0.5172688 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.0398281482 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003779 -0.002756 0.000105 Ang= 0.54 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) = 0.881345528089E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0020 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 -0.044491823 -0.010117217 -0.009829512 2 6 0.014888156 0.004511928 0.000873565 3 6 0.004156773 0.003154079 0.001297471 4 6 -0.000357116 -0.008014824 0.006611907 5 6 -0.002251948 0.001897420 0.001365036 6 6 -0.006544142 0.002908690 0.002441794 7 1 -0.003362589 0.000953990 -0.000980612 8 1 0.002448057 0.000064683 -0.000848940 9 1 -0.000221344 0.003429969 -0.001031625 10 6 -0.013723125 -0.009086125 0.007409212 11 6 0.001699318 0.001041160 0.002793131 12 6 0.000643556 -0.001466325 -0.000276867 13 6 0.005529959 -0.000471308 -0.001744494 14 6 -0.009121799 0.003805936 0.000557355 15 6 0.047099185 0.000799483 -0.012496650 16 1 -0.000225748 0.000324161 -0.001437234 17 1 -0.000662607 0.000013107 0.000442021 18 1 0.001184434 0.000458193 0.000381881 19 1 0.001036591 0.000179909 -0.000353104 20 1 0.001659979 0.003639601 0.006033533 21 1 -0.001827622 -0.000232573 0.001214872 22 1 -0.000675432 -0.000585612 0.002184162 23 1 -0.001727477 0.001713658 -0.001761214 24 1 -0.002106085 0.003509213 0.001153782 25 1 0.002489704 -0.001024849 0.001529237 26 1 0.000067491 0.002866470 -0.000838947 27 1 -0.000137543 0.000046562 -0.000114358 28 1 -0.000304265 -0.000385729 -0.000900422 29 1 -0.000717349 -0.001439886 0.001358348 30 1 0.005554810 -0.002493765 -0.005033325 ------------------------------------------------------------------- Cartesian Forces: Max 0.047099185 RMS 0.007950014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042731919 RMS 0.003981841 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.65D-02 DEPred=-1.93D-02 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 7.60D-01 DXNew= 1.4270D+00 2.2805D+00 Trust test= 8.54D-01 RLast= 7.60D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.00485 0.00811 0.00889 0.01320 Eigenvalues --- 0.01344 0.01623 0.01952 0.02118 0.02421 Eigenvalues --- 0.03019 0.03099 0.03446 0.03589 0.03968 Eigenvalues --- 0.04452 0.04735 0.04832 0.05199 0.05255 Eigenvalues --- 0.05363 0.05624 0.06023 0.06244 0.06302 Eigenvalues --- 0.06486 0.06665 0.07400 0.07776 0.08008 Eigenvalues --- 0.08176 0.08204 0.08572 0.08593 0.08735 Eigenvalues --- 0.08823 0.08924 0.09246 0.10052 0.10431 Eigenvalues --- 0.11572 0.12274 0.12455 0.13027 0.13335 Eigenvalues --- 0.15636 0.16634 0.18869 0.19108 0.19868 Eigenvalues --- 0.22348 0.23607 0.24274 0.24816 0.27152 Eigenvalues --- 0.27443 0.27783 0.27957 0.28492 0.32246 Eigenvalues --- 0.32673 0.32822 0.32844 0.32896 0.32899 Eigenvalues --- 0.32941 0.32947 0.32963 0.32972 0.33065 Eigenvalues --- 0.33109 0.33134 0.33155 0.33221 0.33247 Eigenvalues --- 0.33497 0.34635 0.35815 0.37051 0.37413 Eigenvalues --- 0.46246 0.501851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.34975276D-02 EMin= 4.36566325D-03 Quartic linear search produced a step of 0.57726. Iteration 1 RMS(Cart)= 0.13290710 RMS(Int)= 0.01856546 Iteration 2 RMS(Cart)= 0.05119431 RMS(Int)= 0.00184724 Iteration 3 RMS(Cart)= 0.00137215 RMS(Int)= 0.00165704 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00165704 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00165704 Iteration 1 RMS(Cart)= 0.00072088 RMS(Int)= 0.00010088 Iteration 2 RMS(Cart)= 0.00014034 RMS(Int)= 0.00010850 Iteration 3 RMS(Cart)= 0.00002732 RMS(Int)= 0.00011159 Iteration 4 RMS(Cart)= 0.00000532 RMS(Int)= 0.00011225 Iteration 5 RMS(Cart)= 0.00000104 RMS(Int)= 0.00011238 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00011241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76730 0.00015 0.00694 0.01538 0.01951 2.78681 R2 2.85279 -0.00653 0.01158 -0.03584 -0.02400 2.82879 R3 3.96843 -0.04273 0.00000 0.00000 0.00000 3.96843 R4 2.09068 -0.00654 -0.00934 -0.01934 -0.02868 2.06200 R5 2.80685 0.00079 0.00582 0.02427 0.02839 2.83523 R6 2.53827 0.00684 0.00000 0.00000 0.00000 2.53827 R7 2.92789 -0.00894 0.03496 -0.04019 -0.00429 2.92360 R8 2.12043 -0.00112 0.01427 -0.01383 0.00044 2.12087 R9 2.10103 -0.00538 0.00579 -0.02374 -0.01795 2.08308 R10 2.92872 -0.00250 0.00531 -0.01606 -0.00869 2.92004 R11 2.07738 0.00081 0.00093 0.00458 0.00551 2.08290 R12 2.10476 -0.00246 0.00119 -0.00909 -0.00790 2.09686 R13 2.93674 -0.00061 0.00754 -0.01453 -0.00659 2.93015 R14 2.09898 0.00021 0.00343 -0.00070 0.00273 2.10171 R15 2.08257 -0.00056 -0.00043 -0.00132 -0.00175 2.08082 R16 2.08665 -0.00211 -0.00521 -0.00518 -0.01039 2.07626 R17 2.08960 -0.00094 0.00081 -0.00349 -0.00268 2.08692 R18 2.79565 -0.00033 -0.00080 0.00390 0.00267 2.79832 R19 2.83262 -0.00099 0.01736 0.00902 0.02556 2.85818 R20 2.93883 -0.00150 0.00435 -0.01005 -0.00569 2.93314 R21 2.09279 -0.00028 0.00078 -0.00148 -0.00070 2.09209 R22 2.09183 -0.00070 -0.00104 -0.00186 -0.00289 2.08894 R23 2.91944 -0.00216 0.00616 -0.01724 -0.01096 2.90849 R24 2.09479 -0.00012 0.00109 -0.00098 0.00011 2.09490 R25 2.08550 -0.00023 -0.00016 -0.00053 -0.00069 2.08481 R26 2.96064 -0.00579 0.00616 -0.03148 -0.02488 2.93575 R27 2.08404 -0.00026 -0.00034 -0.00008 -0.00042 2.08363 R28 2.08860 0.00017 -0.00010 0.00162 0.00151 2.09011 R29 2.82938 -0.00319 0.02613 -0.02361 0.00245 2.83183 R30 2.08575 0.00055 0.00212 0.00293 0.00505 2.09079 R31 2.09036 -0.00264 -0.00139 -0.00803 -0.00942 2.08094 R32 2.04843 -0.00236 -0.00108 -0.00582 -0.00690 2.04153 A1 2.03530 -0.00716 -0.00090 -0.03187 -0.04373 1.99157 A2 2.07670 0.00075 0.02160 0.00467 0.02403 2.10072 A3 1.93419 0.00595 0.04238 0.04094 0.08412 2.01831 A4 2.06607 0.00637 0.01124 0.01183 0.01259 2.07866 A5 1.85396 -0.01178 0.00817 -0.02060 -0.01410 1.83986 A6 2.33369 0.00527 -0.03133 0.00855 -0.01659 2.31710 A7 1.98645 -0.00182 -0.00474 0.02476 0.01262 1.99907 A8 1.83030 0.00027 -0.00628 0.00371 -0.00154 1.82876 A9 1.94723 0.00333 0.01573 0.00434 0.02345 1.97068 A10 1.84104 -0.00038 -0.00540 0.01342 0.00937 1.85041 A11 1.99591 -0.00125 0.00658 -0.04448 -0.03561 1.96030 A12 1.84523 -0.00016 -0.00896 0.00169 -0.00818 1.83705 A13 1.97870 0.00044 0.01770 0.01329 0.02727 2.00597 A14 1.96076 0.00007 -0.02175 -0.00892 -0.02896 1.93180 A15 1.87663 -0.00219 0.00614 -0.01310 -0.00738 1.86925 A16 1.91376 -0.00064 -0.00152 -0.01671 -0.01728 1.89648 A17 1.88410 0.00192 0.00014 0.02165 0.02297 1.90708 A18 1.84283 0.00047 -0.00071 0.00485 0.00358 1.84641 A19 1.99514 0.00107 -0.00247 0.01168 0.00557 2.00071 A20 1.87982 0.00101 0.00178 -0.00023 0.00264 1.88246 A21 1.92819 -0.00171 0.00025 -0.00609 -0.00479 1.92339 A22 1.86640 -0.00141 -0.00160 0.00084 -0.00024 1.86616 A23 1.93625 0.00093 0.00481 -0.00445 0.00203 1.93828 A24 1.85028 0.00006 -0.00304 -0.00237 -0.00593 1.84435 A25 1.78696 0.00237 -0.00985 0.02926 0.01585 1.80281 A26 1.98493 -0.00028 0.00522 -0.02666 -0.02020 1.96473 A27 1.96359 -0.00191 0.00195 -0.00231 0.00024 1.96383 A28 1.97592 -0.00186 -0.00416 -0.01328 -0.01818 1.95774 A29 1.90657 0.00066 0.00740 0.00405 0.01420 1.92077 A30 1.84777 0.00094 -0.00032 0.00913 0.00832 1.85609 A31 2.42200 0.00365 -0.02571 -0.00329 -0.02619 2.39581 A32 1.77588 -0.00683 0.01383 0.00632 0.01640 1.79228 A33 2.03469 0.00336 0.01404 -0.00574 0.00948 2.04417 A34 1.86929 -0.00193 -0.01438 0.01745 0.00208 1.87137 A35 1.95341 0.00098 0.00109 -0.00006 0.00155 1.95496 A36 1.93250 0.00054 0.00479 -0.00282 0.00184 1.93434 A37 1.89929 0.00097 0.00225 0.01367 0.01598 1.91527 A38 1.95257 -0.00029 0.00563 -0.02713 -0.02105 1.93152 A39 1.85783 -0.00020 0.00109 -0.00161 -0.00059 1.85724 A40 1.99628 -0.00007 0.00406 -0.01325 -0.00952 1.98676 A41 1.87939 0.00032 -0.00197 0.01376 0.01208 1.89147 A42 1.91371 -0.00001 0.00045 -0.00310 -0.00292 1.91079 A43 1.89293 -0.00045 0.00028 0.00922 0.00924 1.90217 A44 1.91880 0.00016 -0.00226 -0.00793 -0.00985 1.90895 A45 1.85709 0.00006 -0.00088 0.00313 0.00224 1.85933 A46 1.95267 0.00047 0.01478 -0.00232 0.01190 1.96457 A47 1.92342 -0.00093 -0.00065 -0.00899 -0.00948 1.91394 A48 1.91396 0.00041 -0.00636 0.00368 -0.00252 1.91145 A49 1.91680 -0.00013 -0.00119 -0.00445 -0.00570 1.91110 A50 1.90260 -0.00025 -0.00732 0.00636 -0.00057 1.90204 A51 1.85154 0.00043 -0.00013 0.00636 0.00610 1.85764 A52 1.81004 0.00304 0.00738 0.02206 0.02956 1.83960 A53 1.91560 -0.00132 0.00553 -0.01080 -0.00525 1.91035 A54 1.93649 0.00032 0.00251 0.00147 0.00400 1.94049 A55 1.96440 -0.00081 -0.02260 0.00347 -0.01924 1.94516 A56 1.98238 -0.00208 0.00726 -0.01852 -0.01162 1.97076 A57 1.85596 0.00081 0.00038 0.00215 0.00237 1.85833 A58 1.94222 -0.00313 -0.02217 0.00290 -0.02000 1.92222 A59 2.08601 0.00177 0.01369 -0.00007 0.01318 2.09919 A60 2.06219 0.00008 -0.00885 0.01069 0.00184 2.06403 D1 0.17305 0.00363 0.10083 0.15362 0.25301 0.42606 D2 -2.74512 0.00355 0.16148 0.15355 0.31526 -2.42986 D3 -2.21913 0.00187 0.00779 0.11867 0.12753 -2.09160 D4 1.14589 0.00179 0.06844 0.11860 0.18978 1.33566 D5 -0.99188 -0.00034 -0.06463 -0.06135 -0.12264 -1.11452 D6 1.14617 -0.00120 -0.07339 -0.07260 -0.14524 1.00093 D7 -3.03633 -0.00161 -0.06856 -0.08196 -0.14890 3.09795 D8 1.45845 -0.00030 0.01335 -0.04101 -0.02475 1.43370 D9 -2.68669 -0.00116 0.00459 -0.05226 -0.04735 -2.73404 D10 -0.58600 -0.00157 0.00942 -0.06162 -0.05101 -0.63701 D11 0.61892 -0.00357 -0.08433 -0.13799 -0.22267 0.39626 D12 -1.38433 -0.00238 -0.07146 -0.16864 -0.23938 -1.62371 D13 2.90949 -0.00390 -0.06498 -0.17469 -0.23992 2.66957 D14 -2.82142 -0.00606 -0.16029 -0.14226 -0.30294 -3.12436 D15 1.45852 -0.00487 -0.14743 -0.17292 -0.31965 1.13886 D16 -0.53085 -0.00639 -0.14095 -0.17896 -0.32020 -0.85105 D17 3.05746 0.00006 -0.07981 0.04667 -0.03343 3.02404 D18 0.29016 -0.00044 -0.09468 0.05677 -0.03805 0.25211 D19 0.18895 0.00040 -0.01108 0.04708 0.03550 0.22445 D20 -2.57836 -0.00009 -0.02595 0.05719 0.03088 -2.54748 D21 -0.48454 0.00204 0.01723 0.02400 0.04260 -0.44193 D22 1.69725 0.00158 0.01203 0.00480 0.01717 1.71443 D23 -2.56575 0.00086 0.00290 -0.00219 0.00177 -2.56397 D24 1.51235 0.00122 0.00378 0.04916 0.05310 1.56546 D25 -2.58904 0.00076 -0.00142 0.02996 0.02767 -2.56137 D26 -0.56886 0.00004 -0.01054 0.02297 0.01228 -0.55658 D27 -2.75100 0.00013 -0.00706 0.03637 0.03067 -2.72033 D28 -0.56921 -0.00032 -0.01226 0.01717 0.00524 -0.56397 D29 1.45098 -0.00105 -0.02139 0.01018 -0.01016 1.44082 D30 -0.38419 0.00288 0.02200 0.07130 0.09393 -0.29026 D31 1.68703 0.00245 0.01971 0.07934 0.09890 1.78593 D32 -2.58272 0.00219 0.01723 0.07315 0.09078 -2.49194 D33 -2.59107 0.00296 0.03850 0.08640 0.12579 -2.46528 D34 -0.51985 0.00254 0.03621 0.09444 0.13075 -0.38910 D35 1.49359 0.00227 0.03373 0.08825 0.12263 1.61622 D36 1.69273 0.00170 0.04006 0.07764 0.11836 1.81109 D37 -2.51924 0.00128 0.03777 0.08568 0.12333 -2.39591 D38 -0.50580 0.00101 0.03529 0.07949 0.11521 -0.39059 D39 1.09010 0.00131 -0.00850 -0.03939 -0.04845 1.04165 D40 -1.05404 0.00111 -0.00603 -0.01897 -0.02448 -1.07853 D41 -3.10824 0.00064 -0.00802 -0.02488 -0.03292 -3.14116 D42 -0.98870 0.00037 -0.00814 -0.04669 -0.05496 -1.04366 D43 -3.13285 0.00017 -0.00567 -0.02627 -0.03099 3.11935 D44 1.09614 -0.00029 -0.00766 -0.03217 -0.03943 1.05671 D45 -2.99877 0.00061 -0.00613 -0.04205 -0.04882 -3.04758 D46 1.14027 0.00041 -0.00365 -0.02163 -0.02485 1.11542 D47 -0.91393 -0.00005 -0.00564 -0.02754 -0.03328 -0.94721 D48 -1.84717 0.00106 0.02148 -0.01066 0.01124 -1.83593 D49 0.23306 0.00158 0.01565 0.01707 0.03310 0.26616 D50 2.30286 0.00233 0.02086 0.01314 0.03459 2.33745 D51 0.88263 0.00026 0.03610 -0.02006 0.01584 0.89848 D52 2.96286 0.00078 0.03027 0.00766 0.03771 3.00057 D53 -1.25052 0.00153 0.03548 0.00373 0.03920 -1.21132 D54 1.75408 0.00305 -0.02345 0.04191 0.01976 1.77384 D55 -2.02688 0.00110 -0.05383 0.06556 0.01225 -2.01463 D56 -1.11470 0.00200 -0.02315 0.04936 0.02600 -1.08870 D57 1.38752 0.00005 -0.05353 0.07301 0.01850 1.40602 D58 -0.80228 0.00112 -0.00191 -0.00923 -0.01034 -0.81262 D59 1.30286 0.00073 -0.00037 0.00385 0.00392 1.30678 D60 -2.96667 0.00097 -0.00226 0.01345 0.01168 -2.95499 D61 -2.91707 0.00053 0.00400 -0.02710 -0.02267 -2.93974 D62 -0.81193 0.00014 0.00555 -0.01401 -0.00841 -0.82034 D63 1.20173 0.00038 0.00366 -0.00441 -0.00066 1.20107 D64 1.31828 0.00034 -0.00200 -0.01767 -0.01932 1.29896 D65 -2.85976 -0.00005 -0.00045 -0.00459 -0.00506 -2.86483 D66 -0.84610 0.00019 -0.00234 0.00502 0.00269 -0.84341 D67 0.94498 -0.00001 -0.01707 0.01297 -0.00385 0.94113 D68 3.08291 -0.00051 -0.00901 -0.00071 -0.00973 3.07319 D69 -1.16830 -0.00029 -0.01333 0.00395 -0.00928 -1.17758 D70 -1.15262 -0.00004 -0.01739 -0.00259 -0.01968 -1.17231 D71 0.98531 -0.00054 -0.00933 -0.01628 -0.02556 0.95975 D72 3.01728 -0.00032 -0.01365 -0.01162 -0.02511 2.99217 D73 3.10665 0.00005 -0.01524 -0.00721 -0.02214 3.08451 D74 -1.03861 -0.00045 -0.00718 -0.02089 -0.02801 -1.06662 D75 0.99337 -0.00023 -0.01150 -0.01623 -0.02757 0.96580 D76 -1.03389 -0.00102 0.02102 -0.01309 0.00805 -1.02585 D77 1.06867 -0.00092 0.00143 -0.00201 -0.00061 1.06806 D78 3.11476 -0.00054 0.00674 -0.00513 0.00146 3.11622 D79 3.10759 -0.00006 0.01271 0.00313 0.01608 3.12368 D80 -1.07303 0.00004 -0.00687 0.01422 0.00743 -1.06560 D81 0.97306 0.00041 -0.00156 0.01109 0.00950 0.98256 D82 1.08595 -0.00037 0.01775 -0.00563 0.01227 1.09822 D83 -3.09467 -0.00026 -0.00183 0.00546 0.00361 -3.09106 D84 -1.04858 0.00011 0.00348 0.00233 0.00568 -1.04290 D85 1.08944 -0.00225 -0.01903 -0.01675 -0.03606 1.05337 D86 -1.42244 -0.00103 0.00258 -0.03572 -0.03356 -1.45600 D87 -0.97976 -0.00211 -0.01883 -0.01895 -0.03764 -1.01741 D88 2.79155 -0.00089 0.00277 -0.03793 -0.03515 2.75640 D89 -3.08998 -0.00101 -0.00755 -0.01061 -0.01824 -3.10822 D90 0.68132 0.00021 0.01405 -0.02959 -0.01574 0.66558 Item Value Threshold Converged? Maximum Force 0.008792 0.000450 NO RMS Force 0.001984 0.000300 NO Maximum Displacement 0.775279 0.001800 NO RMS Displacement 0.178814 0.001200 NO Predicted change in Energy=-1.159835D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829386 -0.273653 -1.839119 2 6 0 0.462034 0.926153 -1.064322 3 6 0 1.535628 1.684543 -0.340952 4 6 0 2.961328 1.474078 -0.903633 5 6 0 3.176081 0.138867 -1.651152 6 6 0 2.091230 -0.935311 -1.380035 7 1 0 3.241435 2.302724 -1.574288 8 1 0 3.155164 0.351843 -2.742549 9 1 0 2.052977 -1.228058 -0.321734 10 6 0 -0.869483 0.853349 -0.903264 11 6 0 -1.917431 1.591434 -0.161758 12 6 0 -2.329326 0.712081 1.049130 13 6 0 -2.576525 -0.764044 0.690258 14 6 0 -1.371219 -1.407652 -0.048982 15 6 0 -1.172106 -0.579380 -1.281839 16 1 0 -1.557585 2.575397 0.195972 17 1 0 -1.526129 0.768375 1.811129 18 1 0 -2.794834 -1.337073 1.606621 19 1 0 -0.479725 -1.379535 0.605670 20 1 0 0.636592 -0.317639 -2.912214 21 1 0 2.317959 -1.854412 -1.948753 22 1 0 4.183284 -0.255067 -1.444193 23 1 0 3.662381 1.530066 -0.045363 24 1 0 1.544174 1.251367 0.694362 25 1 0 -1.779941 -0.797086 -2.148014 26 1 0 -1.561763 -2.469114 -0.271693 27 1 0 -3.475031 -0.843247 0.050150 28 1 0 -3.235976 1.131755 1.517091 29 1 0 -2.788914 1.794670 -0.810726 30 1 0 1.291692 2.751164 -0.207081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474718 0.000000 3 C 2.564725 1.500341 0.000000 4 C 2.911164 2.563691 1.547102 0.000000 5 C 2.390080 2.886216 2.607073 1.545216 0.000000 6 C 1.496930 2.493793 2.872634 2.605607 1.550570 7 H 3.539186 3.143260 2.193865 1.102222 2.166208 8 H 2.572290 3.224784 3.188520 2.163007 1.112179 9 H 2.170373 2.779058 2.958254 2.909510 2.212962 10 C 2.243237 1.343197 2.606077 3.880775 4.175693 11 C 3.719824 2.630413 3.458958 4.936237 5.502009 12 C 4.392165 3.507734 4.220886 5.690777 6.158702 13 C 4.270650 3.894631 4.895791 6.182030 6.276139 14 C 3.055029 3.136618 4.254019 5.273116 5.063260 15 C 2.100000 2.232567 3.652731 4.630876 4.422556 16 H 4.237489 2.896068 3.263415 4.779394 5.635259 17 H 4.467502 3.499414 3.852942 5.291995 5.873197 18 H 5.112627 4.781560 5.628153 6.880214 6.960123 19 H 2.985588 2.998663 3.787653 4.718257 4.556721 20 H 1.091163 2.234322 3.380590 3.556550 2.871877 21 H 2.174090 3.458065 3.965006 3.547541 2.190457 22 H 3.377120 3.922663 3.462559 2.185252 1.101124 23 H 3.807469 3.412508 2.152746 1.109611 2.179559 24 H 3.042225 2.090397 1.122314 2.147443 3.066302 25 H 2.679176 3.028266 4.518513 5.402435 5.068041 26 H 3.604784 4.031359 5.181843 6.033777 5.581366 27 H 4.735164 4.457948 5.625779 6.906983 6.935147 28 H 5.455867 4.514559 5.150349 6.662106 7.220669 29 H 4.292743 3.374506 4.351376 5.759921 6.247332 30 H 3.467967 2.180335 1.102318 2.214456 3.529923 6 7 8 9 10 6 C 0.000000 7 H 3.441741 0.000000 8 H 2.155264 2.275569 0.000000 9 H 1.098711 3.930362 3.093743 0.000000 10 C 3.491767 4.410285 4.453343 3.634723 0.000000 11 C 4.892647 5.395838 5.824799 4.872296 1.480809 12 C 5.306229 6.359705 6.677292 4.984776 2.441914 13 C 5.109147 6.955709 6.773597 4.761484 2.840645 14 C 3.739433 6.113103 5.553311 3.439733 2.468534 15 C 3.284158 5.279337 4.661128 3.426916 1.512485 16 H 5.303087 5.122379 5.982400 5.269768 2.155750 17 H 5.115795 6.045241 6.544003 4.620049 2.793981 18 H 5.740658 7.733230 7.561097 5.218402 3.847655 19 H 3.278745 5.670827 5.236474 2.701408 2.722969 20 H 2.201150 3.929575 2.611551 3.089595 2.770443 21 H 1.104351 4.274905 2.489695 1.763441 4.311009 22 H 2.200804 2.728790 1.763830 2.597081 5.201119 23 H 3.213713 1.764031 2.986685 3.205278 4.661731 24 H 3.063324 3.022055 3.900870 2.727431 2.921741 25 H 3.949033 5.928930 5.101840 4.267587 2.258821 26 H 4.114041 6.894774 6.025971 3.822182 3.452086 27 H 5.747797 7.592552 7.292934 5.553851 3.252125 28 H 6.406655 7.272183 7.720069 6.076432 3.396457 29 H 5.620740 6.099693 6.414495 5.728866 2.139828 30 H 3.950340 2.423191 3.957003 4.053013 2.959231 11 12 13 14 15 11 C 0.000000 12 C 1.552150 0.000000 13 C 2.590099 1.539104 0.000000 14 C 3.050505 2.572370 1.553535 0.000000 15 C 2.553923 2.905245 2.428098 1.498538 0.000000 16 H 1.107088 2.189843 3.526248 3.994924 3.505017 17 H 2.173206 1.108574 2.169791 2.866898 3.392378 18 H 3.531735 2.174057 1.102607 2.184648 3.398610 19 H 3.388598 2.827108 2.186905 1.106400 2.163870 20 H 4.211009 5.054626 4.847803 3.662994 2.449085 21 H 5.745061 6.096839 5.666502 4.173578 3.775054 22 H 6.501763 7.040321 7.107035 5.841880 5.367657 23 H 5.581363 6.145532 6.687901 5.828149 5.417647 24 H 3.582080 3.926920 4.587163 4.015278 3.825596 25 H 3.109525 3.577868 2.948122 2.223911 1.080332 26 H 4.077577 3.528984 2.205075 1.101185 2.177917 27 H 2.898050 2.174775 1.106040 2.180461 2.673440 28 H 2.183667 1.103235 2.170848 3.518308 3.875764 29 H 1.105418 2.200520 2.974068 3.583990 2.910692 30 H 3.412550 4.341393 5.303301 4.940834 4.279945 16 17 18 19 20 16 H 0.000000 17 H 2.423850 0.000000 18 H 4.339140 2.466647 0.000000 19 H 4.119602 2.676118 2.522585 0.000000 20 H 4.779633 5.307236 5.764876 3.840481 0.000000 21 H 6.264415 5.982703 6.248918 3.818065 2.473241 22 H 6.607515 6.651462 7.692356 5.216322 3.839013 23 H 5.329072 5.563036 7.255699 5.103593 4.559413 24 H 3.409159 3.302607 5.134125 3.320494 4.036443 25 H 4.113072 4.264962 3.926688 3.100417 2.579438 26 H 5.066145 3.849773 2.515958 1.768547 4.053882 27 H 3.922371 3.081654 1.768936 3.093229 5.094831 28 H 2.578072 1.772592 2.509528 3.838513 6.059395 29 H 1.771764 3.085779 3.956187 4.173022 4.540065 30 H 2.883006 3.993086 6.058291 4.567401 4.143000 21 22 23 24 25 21 H 0.000000 22 H 2.508370 0.000000 23 H 4.109142 2.326964 0.000000 24 H 4.150983 3.715866 2.260899 0.000000 25 H 4.236794 6.029030 6.281373 4.829597 0.000000 26 H 4.271140 6.267562 6.583035 4.941871 2.522669 27 H 6.211022 7.824884 7.522259 5.476755 2.776218 28 H 7.195516 8.107891 7.084296 4.851910 4.390155 29 H 6.378954 7.294809 6.501923 4.619104 3.086028 30 H 5.029709 4.350767 2.671591 1.767975 5.078605 26 27 28 29 30 26 H 0.000000 27 H 2.531328 0.000000 28 H 4.355341 2.471780 0.000000 29 H 4.469487 2.858404 2.461312 0.000000 30 H 5.949596 5.975584 5.108330 4.234455 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036348 -0.884701 0.708473 2 6 0 -0.563914 0.490770 0.464184 3 6 0 -1.421793 1.425464 -0.336700 4 6 0 -2.923702 1.055232 -0.363643 5 6 0 -3.230007 -0.441252 -0.130394 6 6 0 -2.013183 -1.385503 -0.309265 7 1 0 -3.484489 1.649467 0.376151 8 1 0 -3.579149 -0.558364 0.919048 9 1 0 -1.610789 -1.354213 -1.331158 10 6 0 0.749803 0.471969 0.743419 11 6 0 1.899566 1.398093 0.628812 12 6 0 2.761667 0.914494 -0.567885 13 6 0 3.028699 -0.601267 -0.569615 14 6 0 1.721837 -1.436829 -0.483488 15 6 0 1.058448 -1.007958 0.789933 16 1 0 1.575421 2.442799 0.458037 17 1 0 2.241491 1.190150 -1.507229 18 1 0 3.583784 -0.879126 -1.480888 19 1 0 1.087085 -1.219881 -1.363343 20 1 0 -1.191837 -1.241602 1.727827 21 1 0 -2.315648 -2.431737 -0.126235 22 1 0 -4.073969 -0.759585 -0.761952 23 1 0 -3.316913 1.359152 -1.355739 24 1 0 -1.056728 1.315649 -1.392283 25 1 0 1.377516 -1.469021 1.713370 26 1 0 1.937164 -2.516371 -0.512323 27 1 0 3.679823 -0.862752 0.285364 28 1 0 3.723133 1.455512 -0.571065 29 1 0 2.494027 1.403901 1.560762 30 1 0 -1.256368 2.484957 -0.081330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9143879 0.6242481 0.5357581 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 413.4518091485 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002882 -0.000485 -0.003023 Ang= 0.48 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) = 0.769831079204E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0018 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 -0.059241197 -0.015932003 0.007994222 2 6 0.014752929 0.009694718 0.005110569 3 6 -0.002247187 -0.005558890 -0.001227340 4 6 -0.003939617 -0.003120496 0.003261653 5 6 -0.001000190 0.000926319 -0.001249434 6 6 0.000802445 0.002677122 -0.003688419 7 1 -0.001574766 0.001286029 -0.000821997 8 1 0.002103937 -0.000246577 0.000261993 9 1 0.000423592 0.000534886 0.002456693 10 6 -0.009611107 -0.010572222 0.005094228 11 6 0.001781986 0.000412744 0.002146905 12 6 0.001078878 0.001243841 0.000378275 13 6 0.001152910 -0.001797717 -0.000955998 14 6 -0.002186897 0.003486496 -0.000164307 15 6 0.057502884 0.014266295 -0.017675787 16 1 -0.000300463 -0.000293339 -0.000642710 17 1 -0.000564440 0.000069335 -0.000182987 18 1 -0.000061361 -0.000427096 0.000817283 19 1 0.000863951 -0.000634689 -0.000308710 20 1 0.000772768 0.002613640 0.003441813 21 1 -0.000485280 -0.000348094 0.000391846 22 1 -0.000436796 -0.001127985 0.002121984 23 1 0.000422779 0.000068270 -0.001540698 24 1 -0.001743890 0.002854855 -0.000704066 25 1 0.003014044 0.000041072 0.000537210 26 1 -0.000605193 -0.000075131 -0.000766645 27 1 -0.000499488 -0.000146176 0.000068195 28 1 -0.000484309 0.000628894 0.000165116 29 1 -0.000665248 -0.000489778 -0.000384204 30 1 0.000974326 -0.000034322 -0.003934679 ------------------------------------------------------------------- Cartesian Forces: Max 0.059241197 RMS 0.009681897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054397912 RMS 0.004501583 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.12D-02 DEPred=-1.16D-02 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 9.63D-01 DXNew= 2.4000D+00 2.8888D+00 Trust test= 9.61D-01 RLast= 9.63D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.00453 0.00807 0.00826 0.01361 Eigenvalues --- 0.01382 0.01705 0.01897 0.02069 0.02414 Eigenvalues --- 0.02978 0.03073 0.03484 0.03619 0.03904 Eigenvalues --- 0.04426 0.04720 0.04816 0.05141 0.05189 Eigenvalues --- 0.05296 0.05518 0.06074 0.06290 0.06389 Eigenvalues --- 0.06558 0.06850 0.07522 0.07833 0.08120 Eigenvalues --- 0.08269 0.08328 0.08478 0.08663 0.08757 Eigenvalues --- 0.09043 0.09168 0.09396 0.10205 0.10546 Eigenvalues --- 0.11595 0.12278 0.12518 0.13042 0.13563 Eigenvalues --- 0.15633 0.16621 0.18359 0.18733 0.20190 Eigenvalues --- 0.22322 0.23580 0.24700 0.25392 0.27445 Eigenvalues --- 0.27480 0.27827 0.27929 0.28479 0.32029 Eigenvalues --- 0.32682 0.32805 0.32845 0.32866 0.32900 Eigenvalues --- 0.32936 0.32950 0.32968 0.33060 0.33084 Eigenvalues --- 0.33131 0.33133 0.33170 0.33221 0.33253 Eigenvalues --- 0.33771 0.34627 0.35675 0.37040 0.37377 Eigenvalues --- 0.46175 0.495401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.93982791D-03 EMin= 4.33625122D-03 Quartic linear search produced a step of 0.61810. Iteration 1 RMS(Cart)= 0.14734294 RMS(Int)= 0.01195241 Iteration 2 RMS(Cart)= 0.02220289 RMS(Int)= 0.00197805 Iteration 3 RMS(Cart)= 0.00029447 RMS(Int)= 0.00196442 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00196442 Iteration 1 RMS(Cart)= 0.00090073 RMS(Int)= 0.00012429 Iteration 2 RMS(Cart)= 0.00017319 RMS(Int)= 0.00013360 Iteration 3 RMS(Cart)= 0.00003330 RMS(Int)= 0.00013733 Iteration 4 RMS(Cart)= 0.00000640 RMS(Int)= 0.00013811 Iteration 5 RMS(Cart)= 0.00000123 RMS(Int)= 0.00013826 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.00013829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78681 0.00256 0.01206 0.01676 0.02475 2.81156 R2 2.82879 0.00005 -0.01483 0.00733 -0.00732 2.82147 R3 3.96843 -0.05440 0.00000 0.00000 0.00000 3.96843 R4 2.06200 -0.00363 -0.01773 -0.01034 -0.02807 2.03393 R5 2.83523 -0.00989 0.01755 -0.06134 -0.04605 2.78918 R6 2.53827 0.00184 0.00000 0.00000 0.00000 2.53827 R7 2.92360 -0.00392 -0.00265 -0.00327 -0.00447 2.91913 R8 2.12087 -0.00176 0.00027 -0.00415 -0.00388 2.11699 R9 2.08308 -0.00073 -0.01110 0.00299 -0.00810 2.07498 R10 2.92004 -0.00016 -0.00537 -0.00274 -0.00521 2.91482 R11 2.08290 0.00107 0.00341 0.00310 0.00651 2.08940 R12 2.09686 -0.00092 -0.00488 -0.00204 -0.00693 2.08994 R13 2.93015 -0.00116 -0.00407 -0.00895 -0.01230 2.91785 R14 2.10171 -0.00034 0.00169 -0.00187 -0.00018 2.10153 R15 2.08082 0.00040 -0.00108 0.00194 0.00086 2.08168 R16 2.07626 0.00221 -0.00642 0.01155 0.00513 2.08139 R17 2.08692 -0.00001 -0.00166 0.00057 -0.00109 2.08583 R18 2.79832 -0.00066 0.00165 0.00029 0.00156 2.79989 R19 2.85818 -0.00875 0.01580 -0.04920 -0.03435 2.82384 R20 2.93314 -0.00035 -0.00352 -0.00256 -0.00587 2.92727 R21 2.09209 -0.00057 -0.00043 -0.00226 -0.00269 2.08940 R22 2.08894 0.00066 -0.00179 0.00336 0.00157 2.09051 R23 2.90849 0.00188 -0.00677 0.00986 0.00322 2.91171 R24 2.09490 -0.00053 0.00007 -0.00226 -0.00219 2.09271 R25 2.08481 0.00071 -0.00043 0.00314 0.00271 2.08753 R26 2.93575 -0.00003 -0.01538 0.00204 -0.01295 2.92280 R27 2.08363 0.00091 -0.00026 0.00389 0.00363 2.08725 R28 2.09011 0.00038 0.00094 0.00121 0.00214 2.09225 R29 2.83183 -0.00162 0.00151 0.00281 0.00407 2.83589 R30 2.09079 0.00050 0.00312 0.00090 0.00402 2.09481 R31 2.08094 0.00033 -0.00582 0.00339 -0.00243 2.07851 R32 2.04153 -0.00213 -0.00427 -0.00870 -0.01297 2.02857 A1 1.99157 -0.00436 -0.02703 -0.00569 -0.04201 1.94956 A2 2.10072 0.00010 0.01485 -0.01248 0.00278 2.10350 A3 2.01831 0.00317 0.05200 0.00927 0.06438 2.08269 A4 2.07866 0.00505 0.00778 0.01331 0.01020 2.08886 A5 1.83986 -0.01040 -0.00871 0.00791 -0.00023 1.83964 A6 2.31710 0.00534 -0.01025 -0.01389 -0.01540 2.30170 A7 1.99907 -0.00139 0.00780 0.00038 -0.00130 1.99777 A8 1.82876 0.00034 -0.00095 0.00891 0.00941 1.83818 A9 1.97068 0.00023 0.01449 -0.01947 -0.00165 1.96903 A10 1.85041 0.00072 0.00579 0.02595 0.03338 1.88378 A11 1.96030 0.00024 -0.02201 -0.01635 -0.03510 1.92520 A12 1.83705 0.00006 -0.00506 0.00733 0.00152 1.83857 A13 2.00597 0.00140 0.01686 0.02162 0.03386 2.03984 A14 1.93180 -0.00065 -0.01790 -0.01714 -0.03272 1.89907 A15 1.86925 -0.00052 -0.00456 0.00636 0.00127 1.87052 A16 1.89648 -0.00033 -0.01068 -0.00609 -0.01541 1.88106 A17 1.90708 -0.00031 0.01420 -0.00583 0.00956 1.91663 A18 1.84641 0.00034 0.00221 -0.00034 0.00120 1.84762 A19 2.00071 -0.00070 0.00344 0.00106 -0.00065 2.00006 A20 1.88246 0.00045 0.00163 0.00290 0.00665 1.88911 A21 1.92339 0.00017 -0.00296 -0.00046 -0.00255 1.92084 A22 1.86616 0.00016 -0.00015 0.00862 0.00909 1.87525 A23 1.93828 0.00005 0.00125 -0.01316 -0.00948 1.92880 A24 1.84435 -0.00007 -0.00367 0.00203 -0.00235 1.84199 A25 1.80281 0.00031 0.00980 0.01086 0.01546 1.81827 A26 1.96473 -0.00020 -0.01249 -0.00961 -0.01965 1.94508 A27 1.96383 0.00008 0.00015 0.01022 0.01047 1.97430 A28 1.95774 -0.00103 -0.01124 -0.01126 -0.02372 1.93402 A29 1.92077 0.00062 0.00878 0.00154 0.01409 1.93486 A30 1.85609 0.00022 0.00514 -0.00160 0.00298 1.85907 A31 2.39581 0.00530 -0.01619 0.00105 -0.01290 2.38292 A32 1.79228 -0.00925 0.01014 0.01344 0.01766 1.80994 A33 2.04417 0.00463 0.00586 0.00843 0.01558 2.05975 A34 1.87137 -0.00164 0.00128 0.00255 0.00293 1.87429 A35 1.95496 0.00101 0.00096 0.00113 0.00243 1.95739 A36 1.93434 -0.00016 0.00113 -0.00566 -0.00470 1.92964 A37 1.91527 0.00041 0.00988 0.00685 0.01674 1.93201 A38 1.93152 0.00060 -0.01301 -0.00574 -0.01832 1.91320 A39 1.85724 -0.00017 -0.00036 0.00079 0.00047 1.85772 A40 1.98676 -0.00094 -0.00588 -0.00934 -0.01538 1.97138 A41 1.89147 0.00040 0.00747 0.00097 0.00870 1.90017 A42 1.91079 -0.00004 -0.00180 -0.00086 -0.00299 1.90781 A43 1.90217 -0.00019 0.00571 0.00433 0.00985 1.91203 A44 1.90895 0.00102 -0.00609 0.00604 0.00011 1.90906 A45 1.85933 -0.00021 0.00139 -0.00065 0.00074 1.86007 A46 1.96457 -0.00124 0.00735 -0.00661 0.00051 1.96508 A47 1.91394 0.00032 -0.00586 0.00445 -0.00119 1.91275 A48 1.91145 0.00038 -0.00156 -0.00001 -0.00165 1.90980 A49 1.91110 0.00032 -0.00352 0.00322 -0.00038 1.91072 A50 1.90204 0.00052 -0.00035 0.00149 0.00137 1.90341 A51 1.85764 -0.00025 0.00377 -0.00233 0.00140 1.85904 A52 1.83960 0.00155 0.01827 0.01788 0.03579 1.87539 A53 1.91035 -0.00032 -0.00325 -0.00054 -0.00333 1.90702 A54 1.94049 0.00001 0.00247 -0.00060 0.00201 1.94250 A55 1.94516 -0.00054 -0.01189 -0.00861 -0.02068 1.92448 A56 1.97076 -0.00096 -0.00718 -0.00651 -0.01390 1.95686 A57 1.85833 0.00023 0.00146 -0.00172 -0.00062 1.85771 A58 1.92222 -0.00130 -0.01236 0.00297 -0.01030 1.91192 A59 2.09919 0.00017 0.00815 -0.00325 0.00532 2.10451 A60 2.06403 0.00058 0.00114 0.01359 0.01482 2.07885 D1 0.42606 0.00020 0.15639 0.05177 0.20699 0.63305 D2 -2.42986 -0.00054 0.19486 0.03343 0.22567 -2.20419 D3 -2.09160 0.00092 0.07883 0.06257 0.14425 -1.94736 D4 1.33566 0.00018 0.11730 0.04424 0.16292 1.49859 D5 -1.11452 0.00130 -0.07581 0.00089 -0.06909 -1.18361 D6 1.00093 0.00014 -0.08977 -0.01091 -0.09826 0.90267 D7 3.09795 0.00033 -0.09203 -0.01254 -0.10111 2.99684 D8 1.43370 -0.00036 -0.01530 -0.01716 -0.02943 1.40426 D9 -2.73404 -0.00152 -0.02927 -0.02896 -0.05860 -2.79264 D10 -0.63701 -0.00133 -0.03153 -0.03059 -0.06145 -0.69847 D11 0.39626 -0.00108 -0.13763 -0.05921 -0.19725 0.19901 D12 -1.62371 -0.00144 -0.14796 -0.09654 -0.24346 -1.86717 D13 2.66957 -0.00183 -0.14830 -0.10112 -0.24995 2.41962 D14 -3.12436 -0.00318 -0.18725 -0.02836 -0.21671 2.94212 D15 1.13886 -0.00355 -0.19758 -0.06569 -0.26292 0.87594 D16 -0.85105 -0.00393 -0.19792 -0.07027 -0.26942 -1.12046 D17 3.02404 -0.00188 -0.02066 -0.02077 -0.04277 2.98127 D18 0.25211 -0.00413 -0.02352 -0.10381 -0.12842 0.12369 D19 0.22445 -0.00202 0.02194 -0.05020 -0.02756 0.19689 D20 -2.54748 -0.00427 0.01909 -0.13325 -0.11321 -2.66069 D21 -0.44193 0.00016 0.02633 0.00142 0.02896 -0.41297 D22 1.71443 0.00025 0.01061 -0.00413 0.00695 1.72138 D23 -2.56397 0.00003 0.00110 -0.00978 -0.00739 -2.57136 D24 1.56546 0.00029 0.03282 0.02905 0.06174 1.62719 D25 -2.56137 0.00038 0.01710 0.02350 0.03972 -2.52164 D26 -0.55658 0.00016 0.00759 0.01784 0.02539 -0.53119 D27 -2.72033 0.00090 0.01896 0.04467 0.06448 -2.65585 D28 -0.56397 0.00100 0.00324 0.03912 0.04246 -0.52150 D29 1.44082 0.00077 -0.00628 0.03346 0.02813 1.46895 D30 -0.29026 0.00102 0.05806 0.05006 0.10918 -0.18108 D31 1.78593 0.00111 0.06113 0.06365 0.12503 1.91095 D32 -2.49194 0.00136 0.05611 0.06743 0.12457 -2.36737 D33 -2.46528 0.00112 0.07775 0.06179 0.14053 -2.32475 D34 -0.38910 0.00121 0.08082 0.07538 0.15638 -0.23272 D35 1.61622 0.00146 0.07580 0.07916 0.15592 1.77215 D36 1.81109 0.00107 0.07316 0.06862 0.14245 1.95354 D37 -2.39591 0.00116 0.07623 0.08221 0.15830 -2.23761 D38 -0.39059 0.00141 0.07121 0.08599 0.15784 -0.23275 D39 1.04165 -0.00039 -0.02995 -0.05952 -0.08896 0.95270 D40 -1.07853 0.00021 -0.01513 -0.04882 -0.06254 -1.14106 D41 -3.14116 0.00018 -0.02035 -0.04071 -0.06033 3.08169 D42 -1.04366 -0.00065 -0.03397 -0.06984 -0.10338 -1.14704 D43 3.11935 -0.00005 -0.01916 -0.05914 -0.07696 3.04239 D44 1.05671 -0.00007 -0.02437 -0.05103 -0.07475 0.98196 D45 -3.04758 -0.00068 -0.03017 -0.07037 -0.10079 3.13481 D46 1.11542 -0.00008 -0.01536 -0.05966 -0.07437 1.04105 D47 -0.94721 -0.00011 -0.02057 -0.05156 -0.07217 -1.01938 D48 -1.83593 0.00018 0.00695 -0.07616 -0.06847 -1.90440 D49 0.26616 0.00023 0.02046 -0.06538 -0.04431 0.22185 D50 2.33745 0.00057 0.02138 -0.06742 -0.04526 2.29219 D51 0.89848 0.00077 0.00979 0.01572 0.02523 0.92371 D52 3.00057 0.00082 0.02331 0.02650 0.04939 3.04996 D53 -1.21132 0.00116 0.02423 0.02446 0.04843 -1.16289 D54 1.77384 0.00316 0.01221 0.07296 0.08696 1.86080 D55 -2.01463 0.00256 0.00757 0.09729 0.10615 -1.90848 D56 -1.08870 0.00053 0.01607 0.01246 0.02805 -1.06065 D57 1.40602 -0.00007 0.01143 0.03678 0.04723 1.45326 D58 -0.81262 0.00123 -0.00639 -0.01176 -0.01755 -0.83017 D59 1.30678 0.00065 0.00242 -0.01169 -0.00895 1.29783 D60 -2.95499 0.00060 0.00722 -0.01239 -0.00486 -2.95985 D61 -2.93974 0.00076 -0.01401 -0.01873 -0.03244 -2.97218 D62 -0.82034 0.00019 -0.00520 -0.01866 -0.02384 -0.84418 D63 1.20107 0.00013 -0.00041 -0.01936 -0.01975 1.18132 D64 1.29896 0.00037 -0.01194 -0.02044 -0.03205 1.26690 D65 -2.86483 -0.00021 -0.00313 -0.02037 -0.02345 -2.88828 D66 -0.84341 -0.00026 0.00166 -0.02107 -0.01936 -0.86277 D67 0.94113 -0.00003 -0.00238 -0.00523 -0.00741 0.93372 D68 3.07319 -0.00024 -0.00601 -0.00244 -0.00841 3.06478 D69 -1.17758 -0.00014 -0.00574 -0.00270 -0.00835 -1.18593 D70 -1.17231 0.00022 -0.01217 -0.00336 -0.01530 -1.18760 D71 0.95975 0.00001 -0.01580 -0.00057 -0.01629 0.94346 D72 2.99217 0.00012 -0.01552 -0.00083 -0.01623 2.97594 D73 3.08451 0.00002 -0.01369 -0.00837 -0.02182 3.06269 D74 -1.06662 -0.00019 -0.01732 -0.00558 -0.02281 -1.08943 D75 0.96580 -0.00008 -0.01704 -0.00584 -0.02275 0.94305 D76 -1.02585 -0.00013 0.00497 0.01930 0.02458 -1.00127 D77 1.06806 -0.00005 -0.00037 0.01898 0.01870 1.08677 D78 3.11622 0.00004 0.00090 0.01618 0.01708 3.13330 D79 3.12368 0.00008 0.00994 0.01581 0.02603 -3.13348 D80 -1.06560 0.00016 0.00459 0.01548 0.02015 -1.04545 D81 0.98256 0.00025 0.00587 0.01269 0.01853 1.00109 D82 1.09822 -0.00010 0.00758 0.01597 0.02379 1.12201 D83 -3.09106 -0.00002 0.00223 0.01564 0.01792 -3.07314 D84 -1.04290 0.00008 0.00351 0.01285 0.01630 -1.02661 D85 1.05337 -0.00127 -0.02229 -0.01996 -0.04236 1.01101 D86 -1.45600 -0.00052 -0.02074 -0.03681 -0.05746 -1.51346 D87 -1.01741 -0.00153 -0.02327 -0.02546 -0.04844 -1.06585 D88 2.75640 -0.00078 -0.02172 -0.04231 -0.06354 2.69286 D89 -3.10822 -0.00078 -0.01127 -0.01259 -0.02419 -3.13242 D90 0.66558 -0.00004 -0.00973 -0.02944 -0.03929 0.62630 Item Value Threshold Converged? Maximum Force 0.009046 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.755685 0.001800 NO RMS Displacement 0.161839 0.001200 NO Predicted change in Energy=-5.930321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818948 -0.209445 -1.914215 2 6 0 0.443200 1.004192 -1.139946 3 6 0 1.495733 1.820080 -0.503557 4 6 0 2.933305 1.467435 -0.945409 5 6 0 3.164646 0.044885 -1.494959 6 6 0 1.976904 -0.921620 -1.296833 7 1 0 3.253733 2.185763 -1.722472 8 1 0 3.354033 0.120627 -2.588177 9 1 0 1.805464 -1.116695 -0.226465 10 6 0 -0.867420 0.869161 -0.878759 11 6 0 -1.874118 1.562902 -0.041782 12 6 0 -2.228110 0.618991 1.134339 13 6 0 -2.520119 -0.823979 0.679738 14 6 0 -1.379611 -1.418596 -0.179270 15 6 0 -1.183499 -0.510527 -1.357836 16 1 0 -1.504959 2.534761 0.334652 17 1 0 -1.389147 0.617203 1.857184 18 1 0 -2.687275 -1.464259 1.564092 19 1 0 -0.452555 -1.467005 0.426578 20 1 0 0.691619 -0.237374 -2.982604 21 1 0 2.183740 -1.899627 -1.764847 22 1 0 4.084929 -0.381228 -1.064863 23 1 0 3.594833 1.646163 -0.077334 24 1 0 1.410642 1.609618 0.593463 25 1 0 -1.780793 -0.659822 -2.237206 26 1 0 -1.606043 -2.450665 -0.484783 27 1 0 -3.460313 -0.842755 0.095344 28 1 0 -3.106415 1.018799 1.671956 29 1 0 -2.785125 1.780743 -0.630340 30 1 0 1.319124 2.898870 -0.606972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487815 0.000000 3 C 2.562610 1.475971 0.000000 4 C 2.867232 2.540288 1.544734 0.000000 5 C 2.396405 2.907330 2.630488 1.542457 0.000000 6 C 1.493056 2.466903 2.894431 2.597265 1.544058 7 H 3.420814 3.103956 2.170262 1.105665 2.154776 8 H 2.643828 3.369125 3.269107 2.165546 1.112083 9 H 2.155184 2.681113 2.966035 2.909748 2.192196 10 C 2.253752 1.343197 2.574785 3.848102 4.161332 11 C 3.728247 2.624517 3.411052 4.892543 5.459418 12 C 4.389140 3.529398 4.241737 5.628980 6.026991 13 C 4.272659 3.928705 4.951597 6.134453 6.148234 14 C 3.050531 3.180478 4.343017 5.245702 4.952079 15 C 2.100000 2.233383 3.652370 4.585903 4.385618 16 H 4.241298 2.883124 3.196485 4.740879 5.599300 17 H 4.447750 3.534126 3.916956 5.221208 5.683435 18 H 5.095760 4.817151 5.706103 6.817869 6.773498 19 H 2.945757 3.059932 3.932672 4.685865 4.366034 20 H 1.076312 2.235751 3.320450 3.475873 2.899762 21 H 2.177540 3.442694 3.987534 3.545481 2.194572 22 H 3.378985 3.897078 3.444526 2.181298 1.101579 23 H 3.810899 3.387338 2.148984 1.105946 2.181470 24 H 3.153973 2.075378 1.120263 2.169527 3.144269 25 H 2.658160 2.986481 4.459942 5.330730 5.050238 26 H 3.598184 4.069972 5.278318 6.014098 5.477928 27 H 4.769851 4.491611 5.657895 6.877390 6.870738 28 H 5.456893 4.528441 5.153123 6.597734 7.092536 29 H 4.312601 3.359288 4.282916 5.735667 6.257838 30 H 3.408913 2.154324 1.098031 2.183833 3.512791 6 7 8 9 10 6 C 0.000000 7 H 3.386339 0.000000 8 H 2.156463 2.241494 0.000000 9 H 1.101424 3.904068 3.083296 0.000000 10 C 3.387013 4.407856 4.615526 3.393143 0.000000 11 C 4.751671 5.432084 5.991482 4.555620 1.481637 12 C 5.095706 6.377048 6.727987 4.597185 2.442668 13 C 4.913205 6.940211 6.788019 4.429170 2.833205 14 C 3.572411 6.069658 5.529867 3.199699 2.446520 15 C 3.187611 5.204994 4.743552 3.252897 1.494309 16 H 5.170269 5.196028 6.162854 4.960532 2.157091 17 H 4.862725 6.068826 6.519630 4.189693 2.796616 18 H 5.498537 7.708420 7.500040 4.848875 3.837218 19 H 3.028177 5.630071 5.108760 2.376516 2.708078 20 H 2.227549 3.744857 2.715177 3.100025 2.842742 21 H 1.103774 4.223399 2.475659 1.767115 4.214370 22 H 2.188517 2.777189 1.762541 2.537674 5.111151 23 H 3.270838 1.764652 2.947809 3.295067 4.599752 24 H 3.209523 3.015374 4.014561 2.874187 2.811633 25 H 3.882412 5.805924 5.205643 4.136792 2.239960 26 H 3.979311 6.829770 5.969771 3.672136 3.423745 27 H 5.613172 7.586487 7.386792 5.282708 3.256168 28 H 6.198312 7.303111 7.790561 5.682507 3.397298 29 H 5.515786 6.150170 6.654200 5.443507 2.137823 30 H 3.937604 2.344264 3.972992 4.062767 2.995757 11 12 13 14 15 11 C 0.000000 12 C 1.549044 0.000000 13 C 2.575871 1.540810 0.000000 14 C 3.025355 2.568517 1.546681 0.000000 15 C 2.551090 2.928816 2.456932 1.500690 0.000000 16 H 1.105663 2.198322 3.525730 3.988591 3.498804 17 H 2.176146 1.107414 2.177724 2.879534 3.413271 18 H 3.521897 2.176109 1.104527 2.179766 3.421785 19 H 3.379429 2.829293 2.179998 1.108525 2.152502 20 H 4.297956 5.119316 4.906334 3.680212 2.496106 21 H 5.605736 5.849199 5.409186 3.929747 3.665181 22 H 6.351109 6.759541 6.845898 5.632194 5.278152 23 H 5.469701 6.035719 6.638328 5.843649 5.396615 24 H 3.345948 3.809778 4.623929 4.189596 3.877132 25 H 3.125556 3.633562 3.013655 2.229750 1.073471 26 H 4.046830 3.525807 2.199489 1.099898 2.169079 27 H 2.884788 2.175899 1.107174 2.176310 2.721395 28 H 2.179793 1.104671 2.173493 3.514226 3.900780 29 H 1.106250 2.184954 2.927646 3.523451 2.888663 30 H 3.507285 4.562114 5.500456 5.109463 4.295452 16 17 18 19 20 16 H 0.000000 17 H 2.451233 0.000000 18 H 4.347592 2.470531 0.000000 19 H 4.138856 2.695879 2.507572 0.000000 20 H 4.849109 5.336987 5.796085 3.800479 0.000000 21 H 6.138256 5.676183 5.915924 3.455365 2.544100 22 H 6.458210 6.284961 7.344870 4.898170 3.900382 23 H 5.192997 5.444371 7.199575 5.130993 4.518513 24 H 3.069789 3.228110 5.213805 3.600689 4.088597 25 H 4.110462 4.306763 3.989824 3.084072 2.616658 26 H 5.053332 3.865704 2.517925 1.768813 4.051792 27 H 3.910024 3.086306 1.772307 3.089662 5.203728 28 H 2.578989 1.773302 2.520495 3.843587 6.137422 29 H 1.771602 3.080641 3.918564 4.135919 4.657648 30 H 2.999113 4.314255 6.308855 4.823685 3.984145 21 22 23 24 25 21 H 0.000000 22 H 2.531805 0.000000 23 H 4.172710 2.307752 0.000000 24 H 4.298152 3.723617 2.285168 0.000000 25 H 4.180641 5.988213 6.235380 4.832009 0.000000 26 H 4.037903 6.083275 6.633184 5.171934 2.511701 27 H 6.035944 7.647860 7.483289 5.476172 2.880112 28 H 6.950868 7.820850 6.954159 4.681455 4.456073 29 H 6.286640 7.215301 6.405294 4.373950 3.089832 30 H 5.011368 4.314902 2.651159 1.763970 4.993139 26 27 28 29 30 26 H 0.000000 27 H 2.521951 0.000000 28 H 4.351991 2.465022 0.000000 29 H 4.395024 2.804503 2.446293 0.000000 30 H 6.098284 6.110321 5.321050 4.253894 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047973 -0.858767 0.790277 2 6 0 -0.592053 0.535646 0.542604 3 6 0 -1.474698 1.476793 -0.174105 4 6 0 -2.924861 0.978225 -0.360276 5 6 0 -3.148016 -0.547507 -0.321341 6 6 0 -1.852706 -1.387400 -0.350848 7 1 0 -3.561146 1.432515 0.421555 8 1 0 -3.685567 -0.796730 0.619752 9 1 0 -1.325049 -1.259383 -1.309140 10 6 0 0.739323 0.512319 0.718879 11 6 0 1.870470 1.442026 0.492169 12 6 0 2.693270 0.888538 -0.697869 13 6 0 2.994743 -0.617175 -0.571227 14 6 0 1.718930 -1.461515 -0.344045 15 6 0 1.047982 -0.939407 0.892604 16 1 0 1.527882 2.472584 0.284624 17 1 0 2.136973 1.077432 -1.636601 18 1 0 3.512066 -0.969166 -1.481425 19 1 0 1.047931 -1.353203 -1.219749 20 1 0 -1.267558 -1.192702 1.789635 21 1 0 -2.079948 -2.463623 -0.259078 22 1 0 -3.823755 -0.851394 -1.136513 23 1 0 -3.289501 1.386036 -1.321444 24 1 0 -1.017784 1.595847 -1.190001 25 1 0 1.345120 -1.323812 1.849831 26 1 0 1.957365 -2.532358 -0.265168 27 1 0 3.693013 -0.783232 0.271789 28 1 0 3.643006 1.447209 -0.776527 29 1 0 2.511634 1.500455 1.391770 30 1 0 -1.471153 2.482863 0.265763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8725187 0.6404839 0.5478314 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 414.7522217642 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.010129 0.002097 -0.007780 Ang= 1.48 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) = 0.713142117716E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0016 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 -0.069127212 -0.012973080 0.016285498 2 6 0.002367644 0.000384497 -0.000051758 3 6 0.005712307 0.000673419 0.005896037 4 6 -0.001707441 0.001266276 0.000358031 5 6 0.001040272 -0.000289707 -0.001739970 6 6 0.001576405 0.000382568 -0.003899434 7 1 -0.000035947 0.001135280 -0.000488981 8 1 0.001237699 -0.000120052 0.000908699 9 1 -0.000145824 -0.001054449 0.002613618 10 6 -0.004184116 0.002562136 -0.000311825 11 6 0.000332571 0.000455796 0.001410926 12 6 0.000049185 0.000654809 0.000278049 13 6 -0.000479687 -0.000309675 -0.000121144 14 6 0.001056964 0.000499551 -0.001228448 15 6 0.059885849 0.004868471 -0.015133805 16 1 -0.000120877 -0.000532397 0.000263762 17 1 -0.000384294 -0.000323675 -0.000348599 18 1 -0.000137477 0.000000370 0.000113847 19 1 0.000430634 -0.001170053 0.000080979 20 1 0.002012015 0.000974102 -0.001393548 21 1 -0.000327839 0.000240720 -0.000261667 22 1 -0.000080209 -0.000779066 0.001878371 23 1 0.001519311 -0.000890474 -0.000294526 24 1 0.001277978 0.002484495 -0.000224941 25 1 0.000578332 -0.001045637 -0.001639566 26 1 -0.001155714 -0.001249958 -0.000252251 27 1 -0.000026717 -0.000090800 0.000395590 28 1 0.000101865 0.000161900 0.000416703 29 1 -0.000479147 0.000595279 -0.001139237 30 1 -0.000786532 0.003489356 -0.002370410 ------------------------------------------------------------------- Cartesian Forces: Max 0.069127212 RMS 0.010135707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058292820 RMS 0.004727661 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.67D-03 DEPred=-5.93D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 9.45D-01 DXNew= 4.0363D+00 2.8336D+00 Trust test= 9.56D-01 RLast= 9.45D-01 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.00443 0.00774 0.00827 0.01333 Eigenvalues --- 0.01378 0.01754 0.01873 0.02077 0.02409 Eigenvalues --- 0.02953 0.03047 0.03518 0.03608 0.03981 Eigenvalues --- 0.04360 0.04713 0.04799 0.05023 0.05201 Eigenvalues --- 0.05222 0.05435 0.06117 0.06276 0.06337 Eigenvalues --- 0.06495 0.07034 0.07657 0.07831 0.08269 Eigenvalues --- 0.08311 0.08439 0.08556 0.08684 0.08818 Eigenvalues --- 0.09322 0.09438 0.09584 0.10193 0.10600 Eigenvalues --- 0.11581 0.12249 0.12629 0.13123 0.13722 Eigenvalues --- 0.15879 0.16724 0.18112 0.18522 0.20552 Eigenvalues --- 0.22433 0.23709 0.24739 0.26825 0.27433 Eigenvalues --- 0.27809 0.27920 0.28451 0.29690 0.32228 Eigenvalues --- 0.32668 0.32820 0.32839 0.32894 0.32915 Eigenvalues --- 0.32938 0.32966 0.32981 0.33044 0.33075 Eigenvalues --- 0.33121 0.33155 0.33202 0.33242 0.33280 Eigenvalues --- 0.34607 0.34757 0.35729 0.37027 0.38236 Eigenvalues --- 0.46339 0.500121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.89320107D-03 EMin= 3.29859137D-03 Quartic linear search produced a step of 0.32127. Iteration 1 RMS(Cart)= 0.09913935 RMS(Int)= 0.00439718 Iteration 2 RMS(Cart)= 0.00601005 RMS(Int)= 0.00094316 Iteration 3 RMS(Cart)= 0.00001488 RMS(Int)= 0.00094309 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094309 Iteration 1 RMS(Cart)= 0.00032675 RMS(Int)= 0.00004442 Iteration 2 RMS(Cart)= 0.00006108 RMS(Int)= 0.00004768 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00004895 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00004920 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00004925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81156 -0.00012 0.00795 0.01147 0.01808 2.82964 R2 2.82147 0.00203 -0.00235 0.00462 0.00240 2.82386 R3 3.96843 -0.05829 0.00000 0.00000 0.00000 3.96843 R4 2.03393 0.00112 -0.00902 0.00287 -0.00615 2.02778 R5 2.78918 0.00809 -0.01480 0.04326 0.02798 2.81717 R6 2.53827 0.00010 0.00000 0.00000 0.00000 2.53827 R7 2.91913 0.00060 -0.00144 -0.00612 -0.00686 2.91227 R8 2.11699 -0.00078 -0.00125 -0.00549 -0.00673 2.11026 R9 2.07498 0.00378 -0.00260 0.00925 0.00665 2.08163 R10 2.91482 0.00303 -0.00168 0.01067 0.00974 2.92456 R11 2.08940 0.00107 0.00209 0.00480 0.00689 2.09629 R12 2.08994 0.00053 -0.00222 0.00156 -0.00066 2.08927 R13 2.91785 0.00244 -0.00395 0.00769 0.00364 2.92149 R14 2.10153 -0.00069 -0.00006 -0.00229 -0.00235 2.09919 R15 2.08168 0.00097 0.00028 0.00382 0.00409 2.08577 R16 2.08139 0.00275 0.00165 0.01015 0.01180 2.09319 R17 2.08583 -0.00016 -0.00035 -0.00033 -0.00068 2.08515 R18 2.79989 -0.00012 0.00050 0.00223 0.00261 2.80249 R19 2.82384 0.00411 -0.01103 0.04173 0.03034 2.85418 R20 2.92727 0.00099 -0.00189 0.00225 0.00049 2.92776 R21 2.08940 -0.00042 -0.00087 -0.00154 -0.00241 2.08699 R22 2.09051 0.00112 0.00051 0.00435 0.00486 2.09537 R23 2.91171 0.00203 0.00104 0.00510 0.00618 2.91789 R24 2.09271 -0.00052 -0.00070 -0.00190 -0.00261 2.09010 R25 2.08753 0.00018 0.00087 0.00103 0.00190 2.08943 R26 2.92280 0.00181 -0.00416 0.00344 -0.00059 2.92221 R27 2.08725 0.00011 0.00117 0.00103 0.00219 2.08945 R28 2.09225 -0.00018 0.00069 -0.00036 0.00033 2.09259 R29 2.83589 -0.00034 0.00131 -0.00742 -0.00626 2.82963 R30 2.09481 0.00046 0.00129 0.00242 0.00371 2.09852 R31 2.07851 0.00148 -0.00078 0.00541 0.00463 2.08313 R32 2.02857 0.00117 -0.00417 0.00532 0.00116 2.02973 A1 1.94956 -0.00226 -0.01350 -0.01034 -0.02750 1.92206 A2 2.10350 0.00096 0.00089 -0.01066 -0.00951 2.09399 A3 2.08269 -0.00019 0.02068 -0.00693 0.01505 2.09775 A4 2.08886 0.00387 0.00328 0.00625 0.00436 2.09322 A5 1.83964 -0.01360 -0.00007 -0.01632 -0.01637 1.82327 A6 2.30170 0.01012 -0.00495 0.03000 0.02848 2.33018 A7 1.99777 -0.00317 -0.00042 -0.00409 -0.00910 1.98867 A8 1.83818 0.00228 0.00302 0.02353 0.02741 1.86558 A9 1.96903 0.00053 -0.00053 -0.01160 -0.01113 1.95790 A10 1.88378 -0.00064 0.01072 0.00270 0.01441 1.89819 A11 1.92520 0.00160 -0.01128 -0.00891 -0.01917 1.90603 A12 1.83857 -0.00043 0.00049 0.00138 0.00165 1.84023 A13 2.03984 0.00006 0.01088 0.01152 0.01930 2.05914 A14 1.89907 0.00056 -0.01051 -0.00016 -0.00941 1.88967 A15 1.87052 0.00014 0.00041 0.00589 0.00675 1.87726 A16 1.88106 -0.00023 -0.00495 -0.00551 -0.00958 1.87148 A17 1.91663 -0.00047 0.00307 -0.00910 -0.00530 1.91133 A18 1.84762 -0.00005 0.00039 -0.00400 -0.00408 1.84354 A19 2.00006 0.00156 -0.00021 0.01744 0.01334 2.01340 A20 1.88911 -0.00031 0.00214 -0.00504 -0.00157 1.88754 A21 1.92084 -0.00065 -0.00082 -0.00324 -0.00313 1.91771 A22 1.87525 -0.00069 0.00292 0.00164 0.00538 1.88063 A23 1.92880 -0.00034 -0.00304 -0.01068 -0.01223 1.91657 A24 1.84199 0.00033 -0.00076 -0.00135 -0.00266 1.83933 A25 1.81827 0.00063 0.00497 0.02757 0.02989 1.84816 A26 1.94508 0.00013 -0.00631 -0.00796 -0.01303 1.93205 A27 1.97430 -0.00055 0.00336 -0.00450 -0.00110 1.97320 A28 1.93402 -0.00050 -0.00762 -0.00584 -0.01408 1.91995 A29 1.93486 0.00029 0.00453 -0.00486 0.00156 1.93643 A30 1.85907 -0.00001 0.00096 -0.00455 -0.00398 1.85508 A31 2.38292 0.00667 -0.00414 -0.00231 -0.00580 2.37712 A32 1.80994 -0.00826 0.00567 0.01154 0.01491 1.82485 A33 2.05975 0.00171 0.00500 -0.00524 -0.00014 2.05961 A34 1.87429 -0.00127 0.00094 0.00363 0.00421 1.87850 A35 1.95739 0.00074 0.00078 -0.00127 -0.00031 1.95708 A36 1.92964 -0.00021 -0.00151 -0.00384 -0.00542 1.92422 A37 1.93201 0.00038 0.00538 -0.00037 0.00497 1.93698 A38 1.91320 0.00059 -0.00589 0.00279 -0.00287 1.91032 A39 1.85772 -0.00021 0.00015 -0.00096 -0.00082 1.85690 A40 1.97138 0.00076 -0.00494 0.00195 -0.00300 1.96838 A41 1.90017 0.00018 0.00280 0.00113 0.00401 1.90418 A42 1.90781 -0.00046 -0.00096 0.00054 -0.00050 1.90730 A43 1.91203 -0.00072 0.00317 -0.00300 0.00005 1.91207 A44 1.90906 0.00016 0.00003 0.00163 0.00177 1.91083 A45 1.86007 0.00004 0.00024 -0.00253 -0.00229 1.85778 A46 1.96508 0.00047 0.00016 0.00247 0.00239 1.96747 A47 1.91275 -0.00009 -0.00038 -0.00167 -0.00193 1.91082 A48 1.90980 -0.00028 -0.00053 -0.00064 -0.00115 1.90864 A49 1.91072 -0.00039 -0.00012 -0.00147 -0.00158 1.90914 A50 1.90341 0.00031 0.00044 0.00368 0.00425 1.90766 A51 1.85904 -0.00004 0.00045 -0.00263 -0.00222 1.85682 A52 1.87539 -0.00065 0.01150 -0.00202 0.00912 1.88452 A53 1.90702 -0.00013 -0.00107 0.00033 -0.00060 1.90642 A54 1.94250 0.00023 0.00065 -0.00270 -0.00193 1.94056 A55 1.92448 0.00046 -0.00664 0.00843 0.00178 1.92626 A56 1.95686 0.00032 -0.00446 -0.00019 -0.00459 1.95227 A57 1.85771 -0.00023 -0.00020 -0.00360 -0.00393 1.85379 A58 1.91192 0.00014 -0.00331 0.01881 0.01499 1.92691 A59 2.10451 -0.00007 0.00171 -0.00445 -0.00267 2.10184 A60 2.07885 -0.00037 0.00476 -0.00339 0.00132 2.08017 D1 0.63305 -0.00014 0.06650 0.06446 0.13066 0.76371 D2 -2.20419 -0.00296 0.07250 0.00373 0.07599 -2.12820 D3 -1.94736 0.00256 0.04634 0.11461 0.16171 -1.78564 D4 1.49859 -0.00026 0.05234 0.05388 0.10704 1.60563 D5 -1.18361 0.00171 -0.02220 0.01637 -0.00246 -1.18607 D6 0.90267 0.00155 -0.03157 0.02173 -0.00836 0.89430 D7 2.99684 0.00125 -0.03248 0.00697 -0.02347 2.97338 D8 1.40426 -0.00052 -0.00946 -0.03443 -0.04245 1.36182 D9 -2.79264 -0.00068 -0.01883 -0.02908 -0.04836 -2.84100 D10 -0.69847 -0.00099 -0.01974 -0.04384 -0.06346 -0.76192 D11 0.19901 -0.00062 -0.06337 -0.07986 -0.14346 0.05555 D12 -1.86717 0.00042 -0.07822 -0.09656 -0.17461 -2.04178 D13 2.41962 -0.00067 -0.08030 -0.10629 -0.18707 2.23254 D14 2.94212 -0.00224 -0.06962 -0.01168 -0.08117 2.86095 D15 0.87594 -0.00120 -0.08447 -0.02838 -0.11232 0.76362 D16 -1.12046 -0.00229 -0.08656 -0.03811 -0.12478 -1.24524 D17 2.98127 -0.00054 -0.01374 0.01488 0.00054 2.98181 D18 0.12369 -0.00050 -0.04126 -0.00313 -0.04495 0.07874 D19 0.19689 -0.00133 -0.00886 -0.04857 -0.05696 0.13993 D20 -2.66069 -0.00129 -0.03637 -0.06658 -0.10245 -2.76313 D21 -0.41297 0.00016 0.00931 0.00735 0.01721 -0.39576 D22 1.72138 0.00035 0.00223 0.00820 0.01057 1.73194 D23 -2.57136 0.00063 -0.00237 0.00646 0.00462 -2.56674 D24 1.62719 0.00069 0.01983 0.03612 0.05594 1.68313 D25 -2.52164 0.00088 0.01276 0.03697 0.04930 -2.47234 D26 -0.53119 0.00116 0.00816 0.03523 0.04335 -0.48785 D27 -2.65585 0.00067 0.02072 0.03458 0.05564 -2.60021 D28 -0.52150 0.00086 0.01364 0.03543 0.04900 -0.47250 D29 1.46895 0.00114 0.00904 0.03370 0.04305 1.51199 D30 -0.18108 0.00143 0.03508 0.07635 0.11170 -0.06938 D31 1.91095 0.00133 0.04017 0.08604 0.12616 2.03711 D32 -2.36737 0.00121 0.04002 0.07991 0.12047 -2.24690 D33 -2.32475 0.00084 0.04515 0.07287 0.11841 -2.20634 D34 -0.23272 0.00073 0.05024 0.08256 0.13287 -0.09985 D35 1.77215 0.00062 0.05009 0.07643 0.12718 1.89932 D36 1.95354 0.00127 0.04576 0.08535 0.13106 2.08460 D37 -2.23761 0.00117 0.05086 0.09504 0.14552 -2.09210 D38 -0.23275 0.00105 0.05071 0.08891 0.13983 -0.09292 D39 0.95270 0.00004 -0.02858 -0.07614 -0.10450 0.84820 D40 -1.14106 -0.00023 -0.02009 -0.07983 -0.09908 -1.24014 D41 3.08169 -0.00008 -0.01938 -0.06738 -0.08630 2.99539 D42 -1.14704 -0.00006 -0.03321 -0.08194 -0.11500 -1.26204 D43 3.04239 -0.00033 -0.02472 -0.08562 -0.10958 2.93281 D44 0.98196 -0.00018 -0.02402 -0.07318 -0.09680 0.88515 D45 3.13481 0.00010 -0.03238 -0.07572 -0.10849 3.02631 D46 1.04105 -0.00016 -0.02389 -0.07941 -0.10307 0.93798 D47 -1.01938 -0.00001 -0.02319 -0.06696 -0.09029 -1.10968 D48 -1.90440 -0.00013 -0.02200 -0.04474 -0.06635 -1.97075 D49 0.22185 -0.00005 -0.01423 -0.04355 -0.05749 0.16436 D50 2.29219 0.00004 -0.01454 -0.04814 -0.06232 2.22987 D51 0.92371 -0.00113 0.00811 -0.02292 -0.01488 0.90883 D52 3.04996 -0.00104 0.01587 -0.02172 -0.00602 3.04394 D53 -1.16289 -0.00095 0.01556 -0.02632 -0.01085 -1.17374 D54 1.86080 0.00172 0.02794 0.04477 0.07356 1.93436 D55 -1.90848 0.00115 0.03410 0.06038 0.09507 -1.81341 D56 -1.06065 0.00038 0.00901 0.03088 0.03972 -1.02093 D57 1.45326 -0.00019 0.01518 0.04649 0.06124 1.51449 D58 -0.83017 0.00068 -0.00564 -0.01022 -0.01556 -0.84573 D59 1.29783 0.00040 -0.00287 -0.01193 -0.01466 1.28318 D60 -2.95985 0.00029 -0.00156 -0.01402 -0.01544 -2.97529 D61 -2.97218 0.00035 -0.01042 -0.01079 -0.02104 -2.99322 D62 -0.84418 0.00006 -0.00766 -0.01250 -0.02013 -0.86432 D63 1.18132 -0.00004 -0.00635 -0.01459 -0.02092 1.16041 D64 1.26690 0.00002 -0.01030 -0.01109 -0.02123 1.24567 D65 -2.88828 -0.00027 -0.00753 -0.01280 -0.02033 -2.90860 D66 -0.86277 -0.00038 -0.00622 -0.01490 -0.02111 -0.88388 D67 0.93372 0.00053 -0.00238 0.01556 0.01324 0.94696 D68 3.06478 0.00029 -0.00270 0.01417 0.01146 3.07624 D69 -1.18593 0.00002 -0.00268 0.00968 0.00703 -1.17889 D70 -1.18760 0.00031 -0.00491 0.01494 0.01011 -1.17750 D71 0.94346 0.00006 -0.00523 0.01354 0.00833 0.95179 D72 2.97594 -0.00020 -0.00521 0.00905 0.00390 2.97984 D73 3.06269 0.00058 -0.00701 0.01876 0.01183 3.07452 D74 -1.08943 0.00034 -0.00733 0.01736 0.01006 -1.07938 D75 0.94305 0.00007 -0.00731 0.01287 0.00563 0.94867 D76 -1.00127 0.00002 0.00790 0.00199 0.00999 -0.99128 D77 1.08677 0.00013 0.00601 0.01111 0.01713 1.10390 D78 3.13330 -0.00009 0.00549 0.00529 0.01081 -3.13907 D79 -3.13348 0.00010 0.00836 0.00350 0.01196 -3.12151 D80 -1.04545 0.00021 0.00647 0.01262 0.01911 -1.02634 D81 1.00109 -0.00002 0.00595 0.00680 0.01279 1.01388 D82 1.12201 0.00019 0.00764 0.00541 0.01311 1.13512 D83 -3.07314 0.00030 0.00576 0.01452 0.02026 -3.05289 D84 -1.02661 0.00008 0.00524 0.00870 0.01394 -1.01267 D85 1.01101 -0.00129 -0.01361 -0.01939 -0.03306 0.97794 D86 -1.51346 -0.00085 -0.01846 -0.03412 -0.05254 -1.56600 D87 -1.06585 -0.00102 -0.01556 -0.02334 -0.03885 -1.10470 D88 2.69286 -0.00057 -0.02041 -0.03807 -0.05832 2.63454 D89 -3.13242 -0.00124 -0.00777 -0.02427 -0.03218 3.11859 D90 0.62630 -0.00080 -0.01262 -0.03900 -0.05165 0.57464 Item Value Threshold Converged? Maximum Force 0.008949 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.524801 0.001800 NO RMS Displacement 0.099484 0.001200 NO Predicted change in Energy=-2.874920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808137 -0.179543 -1.929006 2 6 0 0.446147 1.038222 -1.136440 3 6 0 1.519618 1.920524 -0.596413 4 6 0 2.943654 1.492445 -1.001232 5 6 0 3.170047 0.016588 -1.408290 6 6 0 1.936442 -0.904983 -1.270468 7 1 0 3.266425 2.122117 -1.855574 8 1 0 3.490906 -0.003743 -2.471589 9 1 0 1.714999 -1.084162 -0.200053 10 6 0 -0.850648 0.866733 -0.831331 11 6 0 -1.842084 1.537673 0.044015 12 6 0 -2.206945 0.551369 1.181743 13 6 0 -2.547678 -0.861907 0.661419 14 6 0 -1.430641 -1.456807 -0.227163 15 6 0 -1.186294 -0.507914 -1.359431 16 1 0 -1.459141 2.489265 0.453286 17 1 0 -1.361883 0.490317 1.892697 18 1 0 -2.732880 -1.535637 1.518351 19 1 0 -0.508414 -1.581041 0.378847 20 1 0 0.725949 -0.166944 -2.998836 21 1 0 2.132076 -1.895304 -1.716015 22 1 0 4.016774 -0.404112 -0.838804 23 1 0 3.620278 1.753272 -0.166672 24 1 0 1.437466 1.887331 0.516766 25 1 0 -1.749769 -0.619316 -2.267034 26 1 0 -1.700884 -2.463363 -0.586301 27 1 0 -3.492263 -0.822900 0.084825 28 1 0 -3.066241 0.951992 1.750635 29 1 0 -2.754795 1.789919 -0.532883 30 1 0 1.366994 2.976503 -0.870329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497381 0.000000 3 C 2.586946 1.490780 0.000000 4 C 2.866485 2.542074 1.541106 0.000000 5 C 2.426568 2.921861 2.647269 1.547612 0.000000 6 C 1.494325 2.452547 2.934549 2.614311 1.545986 7 H 3.368414 3.105793 2.162744 1.109310 2.154670 8 H 2.742727 3.484088 3.332426 2.167951 1.110841 9 H 2.151746 2.644111 3.037007 2.964858 2.188299 10 C 2.247477 1.343197 2.604577 3.849299 4.149894 11 C 3.723616 2.622771 3.443511 4.898762 5.435472 12 C 4.393371 3.556669 4.350138 5.672713 5.992187 13 C 4.293881 3.975647 5.085957 6.201782 6.143926 14 C 3.088657 3.251812 4.499637 5.332140 4.973156 15 C 2.100000 2.259453 3.715033 4.602848 4.388075 16 H 4.235375 2.874522 3.209103 4.742771 5.568571 17 H 4.445572 3.569992 4.067457 5.283628 5.626662 18 H 5.124653 4.876359 5.873757 6.909458 6.768987 19 H 3.003946 3.172983 4.162332 4.823661 4.390599 20 H 1.073057 2.235897 3.280102 3.414997 2.921838 21 H 2.177617 3.432760 4.023575 3.556180 2.197137 22 H 3.396222 3.862421 3.420303 2.185154 1.103744 23 H 3.840537 3.395122 2.150679 1.105595 2.181832 24 H 3.263406 2.106368 1.116699 2.174593 3.194895 25 H 2.617355 2.974512 4.464376 5.300000 5.034522 26 H 3.648819 4.144091 5.439688 6.114925 5.527368 27 H 4.791958 4.523973 5.754078 6.925414 6.878991 28 H 5.461770 4.547472 5.241831 6.632020 7.053019 29 H 4.303768 3.342956 4.276880 5.725396 6.246182 30 H 3.375461 2.162338 1.101551 2.169198 3.507349 6 7 8 9 10 6 C 0.000000 7 H 3.357758 0.000000 8 H 2.161315 2.224668 0.000000 9 H 1.107669 3.927836 3.079127 0.000000 10 C 3.331619 4.424405 4.721998 3.284365 0.000000 11 C 4.687397 5.481504 6.094670 4.425656 1.483016 12 C 5.030105 6.453707 6.791207 4.468330 2.447747 13 C 4.882762 7.003103 6.856870 4.354532 2.845419 14 C 3.567946 6.125590 5.600934 3.167752 2.469868 15 C 3.149136 5.195184 4.833972 3.177062 1.510365 16 H 5.101199 5.272249 6.266813 4.824044 2.157108 17 H 4.778223 6.175236 6.545276 4.040519 2.797030 18 H 5.475199 7.794498 7.549956 4.789612 3.851647 19 H 3.025659 5.740682 5.158237 2.350655 2.751955 20 H 2.235453 3.605672 2.819505 3.106879 2.872669 21 H 1.103413 4.176829 2.448533 1.769193 4.160308 22 H 2.182886 2.824656 1.761483 2.483674 5.030597 23 H 3.334665 1.764553 2.901117 3.417928 4.606181 24 H 3.352640 3.004699 4.089381 3.069304 2.845074 25 H 3.829216 5.731227 5.280667 4.061171 2.253443 26 H 4.015815 6.878361 6.046381 3.704004 3.445647 27 H 5.595926 7.623525 7.481371 5.221589 3.266853 28 H 6.132067 7.380826 7.857275 5.550799 3.403332 29 H 5.460240 6.173731 6.781193 5.324488 2.137082 30 H 3.943388 2.304023 3.994608 4.130300 3.061141 11 12 13 14 15 11 C 0.000000 12 C 1.549305 0.000000 13 C 2.576244 1.544080 0.000000 14 C 3.034754 2.573020 1.546368 0.000000 15 C 2.565959 2.936217 2.462216 1.497375 0.000000 16 H 1.104389 2.201204 3.529671 4.004410 3.513327 17 H 2.178341 1.106035 2.179602 2.879205 3.406410 18 H 3.523126 2.178418 1.105688 2.179188 3.424875 19 H 3.408397 2.841975 2.180734 1.110489 2.152379 20 H 4.331219 5.157042 4.959543 3.741229 2.541768 21 H 5.538681 5.762839 5.349785 3.886118 3.614358 22 H 6.235072 6.612884 6.749243 5.581810 5.230081 23 H 5.470674 6.100764 6.750450 5.984985 5.444150 24 H 3.331846 3.938111 4.843614 4.467966 4.017639 25 H 3.162606 3.670637 3.044888 2.228072 1.074085 26 H 4.052842 3.531386 2.199666 1.102347 2.164789 27 H 2.880462 2.178046 1.107349 2.179326 2.739084 28 H 2.180397 1.105679 2.178423 3.519827 3.916380 29 H 1.108819 2.184969 2.915722 3.519670 2.902311 30 H 3.633791 4.781769 5.692477 5.281539 4.347374 16 17 18 19 20 16 H 0.000000 17 H 2.465188 0.000000 18 H 4.353918 2.474724 0.000000 19 H 4.180528 2.703826 2.499757 0.000000 20 H 4.873111 5.358930 5.851650 3.864203 0.000000 21 H 6.068538 5.560732 5.853058 3.385173 2.571003 22 H 6.326672 6.098447 7.238395 4.831683 3.943542 23 H 5.169771 5.536965 7.349751 5.334916 4.481687 24 H 2.959170 3.417775 5.487410 3.979331 4.133492 25 H 4.141000 4.322627 4.016876 3.076778 2.620945 26 H 5.066331 3.870992 2.520963 1.769743 4.121090 27 H 3.903816 3.087306 1.771906 3.092666 5.266171 28 H 2.574702 1.771485 2.520591 3.852342 6.179821 29 H 1.772098 3.084251 3.907347 4.152211 4.693166 30 H 3.158544 4.611095 6.547837 5.084172 3.850031 21 22 23 24 25 21 H 0.000000 22 H 2.558367 0.000000 23 H 4.234066 2.294183 0.000000 24 H 4.447035 3.706901 2.291229 0.000000 25 H 4.123165 5.944676 6.235230 4.918463 0.000000 26 H 4.036153 6.082425 6.802269 5.476727 2.495548 27 H 6.002189 7.577210 7.568893 5.642175 2.934105 28 H 6.866386 7.662461 7.001974 4.762422 4.510407 29 H 6.233954 7.124711 6.385687 4.322765 3.133970 30 H 5.003502 4.295449 2.658705 1.765019 4.959325 26 27 28 29 30 26 H 0.000000 27 H 2.520034 0.000000 28 H 4.357765 2.471165 0.000000 29 H 4.382236 2.784285 2.452259 0.000000 30 H 6.251775 6.241807 5.533685 4.302440 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034754 -0.853950 0.816501 2 6 0 -0.617160 0.557477 0.541477 3 6 0 -1.576068 1.506879 -0.092210 4 6 0 -2.977357 0.912578 -0.333459 5 6 0 -3.107217 -0.626852 -0.425093 6 6 0 -1.775388 -1.408920 -0.356732 7 1 0 -3.644180 1.250333 0.486199 8 1 0 -3.745611 -0.970924 0.416355 9 1 0 -1.199042 -1.258125 -1.290550 10 6 0 0.719410 0.543821 0.674032 11 6 0 1.831595 1.486635 0.402955 12 6 0 2.680063 0.892570 -0.749231 13 6 0 3.035803 -0.593166 -0.525131 14 6 0 1.790834 -1.473121 -0.266310 15 6 0 1.062330 -0.907508 0.913307 16 1 0 1.467239 2.496894 0.145477 17 1 0 2.125692 1.001119 -1.700127 18 1 0 3.581013 -0.978781 -1.406375 19 1 0 1.139675 -1.459141 -1.165744 20 1 0 -1.302662 -1.149370 1.812695 21 1 0 -1.958737 -2.494145 -0.278046 22 1 0 -3.656698 -0.903211 -1.341579 23 1 0 -3.380776 1.372646 -1.254291 24 1 0 -1.137440 1.803018 -1.075534 25 1 0 1.314873 -1.251410 1.899010 26 1 0 2.073676 -2.526649 -0.107416 27 1 0 3.729603 -0.678965 0.333648 28 1 0 3.609219 1.481640 -0.859646 29 1 0 2.464739 1.602997 1.305767 30 1 0 -1.673135 2.443421 0.479525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8503377 0.6363296 0.5422560 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 413.5629010283 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.006309 0.002282 -0.010409 Ang= 1.42 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) = 0.685319263119E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0016 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 -0.065673459 -0.009855940 0.022885392 2 6 0.004605163 0.001793836 0.001187251 3 6 -0.003866230 -0.003940197 0.001530952 4 6 0.000684749 -0.001371990 -0.002623673 5 6 -0.000695046 0.000001591 -0.000780453 6 6 0.001274836 0.000517516 -0.001649778 7 1 -0.000221205 0.000274183 0.000351846 8 1 0.000294795 0.000058366 0.000916141 9 1 0.000013273 -0.000858135 0.000392668 10 6 -0.003577767 -0.002548516 -0.002406998 11 6 -0.000487265 -0.001839975 0.000605787 12 6 -0.000681165 -0.000221721 -0.001161308 13 6 -0.000224286 0.001156110 0.000769952 14 6 0.002194089 0.000146801 -0.000354679 15 6 0.066204587 0.016192096 -0.014546220 16 1 0.000084879 -0.000398795 0.000714167 17 1 0.000168133 -0.000281072 -0.000291863 18 1 0.000008462 0.000374597 -0.000254069 19 1 -0.000226426 -0.000636059 -0.000552399 20 1 0.001322396 -0.000487945 -0.001889632 21 1 0.000071884 0.000515474 -0.000598654 22 1 -0.000867510 -0.000039050 0.001464045 23 1 0.001143998 -0.001075024 0.000098353 24 1 0.000315897 0.000840057 -0.001203990 25 1 -0.000007243 0.000127307 -0.000639499 26 1 -0.001059761 -0.000454417 0.000193779 27 1 0.000461691 -0.000064872 0.000201917 28 1 0.000380825 -0.000318983 -0.000025019 29 1 0.000365406 0.000521372 -0.000477102 30 1 -0.002007700 0.001873386 -0.001856913 ------------------------------------------------------------------- Cartesian Forces: Max 0.066204587 RMS 0.010505987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062149721 RMS 0.004906962 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 Update second derivatives using D2CorX and points 6 7 DE= -2.78D-03 DEPred=-2.87D-03 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 7.23D-01 DXNew= 4.7655D+00 2.1692D+00 Trust test= 9.68D-01 RLast= 7.23D-01 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00447 0.00764 0.00820 0.01328 Eigenvalues --- 0.01390 0.01647 0.01872 0.02063 0.02381 Eigenvalues --- 0.02887 0.03035 0.03464 0.03606 0.03986 Eigenvalues --- 0.04316 0.04702 0.04778 0.04985 0.05151 Eigenvalues --- 0.05201 0.05408 0.06112 0.06241 0.06316 Eigenvalues --- 0.06400 0.07209 0.07654 0.07915 0.08296 Eigenvalues --- 0.08298 0.08648 0.08658 0.08790 0.08877 Eigenvalues --- 0.09384 0.09578 0.09681 0.10131 0.10880 Eigenvalues --- 0.11548 0.12255 0.12692 0.13213 0.13577 Eigenvalues --- 0.15869 0.16888 0.18055 0.18750 0.20920 Eigenvalues --- 0.22310 0.23789 0.24875 0.26955 0.27431 Eigenvalues --- 0.27858 0.27952 0.28448 0.31870 0.32108 Eigenvalues --- 0.32659 0.32810 0.32824 0.32884 0.32911 Eigenvalues --- 0.32940 0.32964 0.32973 0.33062 0.33080 Eigenvalues --- 0.33124 0.33167 0.33219 0.33242 0.33392 Eigenvalues --- 0.34622 0.35245 0.36734 0.36994 0.42423 Eigenvalues --- 0.46442 0.497651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97642263D-03 EMin= 2.65516031D-03 Quartic linear search produced a step of 0.44800. Iteration 1 RMS(Cart)= 0.09823505 RMS(Int)= 0.00441326 Iteration 2 RMS(Cart)= 0.00596756 RMS(Int)= 0.00079534 Iteration 3 RMS(Cart)= 0.00001507 RMS(Int)= 0.00079525 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079525 Iteration 1 RMS(Cart)= 0.00020758 RMS(Int)= 0.00002822 Iteration 2 RMS(Cart)= 0.00003868 RMS(Int)= 0.00003028 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00003109 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00003125 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00003128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82964 -0.00218 0.00810 -0.00199 0.00535 2.83499 R2 2.82386 -0.00058 0.00107 -0.00392 -0.00248 2.82138 R3 3.96843 -0.06215 0.00000 0.00000 0.00000 3.96843 R4 2.02778 0.00178 -0.00276 0.00623 0.00347 2.03125 R5 2.81717 -0.00548 0.01254 -0.02520 -0.01262 2.80455 R6 2.53827 -0.00499 0.00000 0.00000 0.00000 2.53827 R7 2.91227 0.00246 -0.00307 0.00199 -0.00050 2.91177 R8 2.11026 -0.00125 -0.00302 -0.00569 -0.00871 2.10154 R9 2.08163 0.00254 0.00298 0.00806 0.01104 2.09267 R10 2.92456 -0.00057 0.00436 -0.00525 -0.00082 2.92375 R11 2.09629 -0.00018 0.00309 -0.00070 0.00239 2.09868 R12 2.08927 0.00052 -0.00030 0.00120 0.00091 2.09018 R13 2.92149 -0.00139 0.00163 -0.00785 -0.00670 2.91479 R14 2.09919 -0.00079 -0.00105 -0.00355 -0.00461 2.09458 R15 2.08577 0.00010 0.00183 0.00042 0.00225 2.08802 R16 2.09319 0.00052 0.00529 0.00248 0.00776 2.10095 R17 2.08515 -0.00021 -0.00030 -0.00125 -0.00156 2.08359 R18 2.80249 -0.00137 0.00117 -0.00195 -0.00087 2.80163 R19 2.85418 -0.00759 0.01359 -0.02842 -0.01508 2.83909 R20 2.92776 -0.00062 0.00022 -0.00443 -0.00418 2.92358 R21 2.08699 -0.00005 -0.00108 -0.00042 -0.00150 2.08549 R22 2.09537 0.00007 0.00218 0.00037 0.00255 2.09791 R23 2.91789 -0.00132 0.00277 -0.00946 -0.00663 2.91126 R24 2.09010 -0.00004 -0.00117 -0.00042 -0.00158 2.08852 R25 2.08943 -0.00042 0.00085 -0.00170 -0.00084 2.08859 R26 2.92221 0.00090 -0.00026 -0.00227 -0.00245 2.91977 R27 2.08945 -0.00043 0.00098 -0.00181 -0.00083 2.08862 R28 2.09259 -0.00050 0.00015 -0.00212 -0.00197 2.09062 R29 2.82963 -0.00054 -0.00281 -0.00361 -0.00645 2.82318 R30 2.09852 -0.00042 0.00166 -0.00194 -0.00027 2.09824 R31 2.08313 0.00061 0.00207 0.00188 0.00396 2.08709 R32 2.02973 0.00053 0.00052 0.00147 0.00199 2.03172 A1 1.92206 -0.00016 -0.01232 0.00686 -0.00832 1.91374 A2 2.09399 0.00073 -0.00426 -0.00045 -0.00475 2.08923 A3 2.09775 -0.00116 0.00674 -0.01522 -0.00749 2.09026 A4 2.09322 0.00298 0.00195 -0.00318 -0.00499 2.08823 A5 1.82327 -0.00936 -0.00733 0.00434 -0.00301 1.82026 A6 2.33018 0.00640 0.01276 0.00172 0.01682 2.34701 A7 1.98867 -0.00210 -0.00408 -0.00376 -0.01115 1.97752 A8 1.86558 0.00113 0.01228 0.01275 0.02555 1.89113 A9 1.95790 -0.00083 -0.00498 -0.01987 -0.02384 1.93406 A10 1.89819 0.00012 0.00645 0.00275 0.01022 1.90841 A11 1.90603 0.00205 -0.00859 0.00687 -0.00162 1.90441 A12 1.84023 -0.00024 0.00074 0.00250 0.00311 1.84334 A13 2.05914 -0.00011 0.00865 0.00715 0.01279 2.07193 A14 1.88967 0.00001 -0.00421 0.00187 -0.00115 1.88852 A15 1.87726 0.00073 0.00302 0.00230 0.00601 1.88327 A16 1.87148 0.00025 -0.00429 0.00315 -0.00068 1.87080 A17 1.91133 -0.00088 -0.00237 -0.01489 -0.01609 1.89525 A18 1.84354 0.00001 -0.00183 -0.00009 -0.00240 1.84114 A19 2.01340 0.00043 0.00597 0.01078 0.01253 2.02593 A20 1.88754 -0.00042 -0.00070 -0.00278 -0.00212 1.88542 A21 1.91771 0.00000 -0.00140 -0.00602 -0.00635 1.91136 A22 1.88063 0.00006 0.00241 0.00292 0.00619 1.88682 A23 1.91657 -0.00044 -0.00548 -0.01073 -0.01452 1.90205 A24 1.83933 0.00038 -0.00119 0.00590 0.00411 1.84344 A25 1.84816 -0.00086 0.01339 0.00687 0.01758 1.86573 A26 1.93205 0.00015 -0.00584 -0.00083 -0.00551 1.92654 A27 1.97320 0.00038 -0.00049 -0.00292 -0.00308 1.97012 A28 1.91995 0.00020 -0.00631 0.00309 -0.00358 1.91636 A29 1.93643 0.00029 0.00070 -0.00510 -0.00258 1.93385 A30 1.85508 -0.00014 -0.00178 -0.00107 -0.00329 1.85179 A31 2.37712 0.00757 -0.00260 0.00159 -0.00028 2.37684 A32 1.82485 -0.01046 0.00668 0.00047 0.00591 1.83075 A33 2.05961 0.00296 -0.00006 -0.00348 -0.00341 2.05620 A34 1.87850 -0.00155 0.00188 -0.00130 0.00032 1.87882 A35 1.95708 0.00128 -0.00014 -0.00073 -0.00074 1.95635 A36 1.92422 -0.00038 -0.00243 0.00034 -0.00213 1.92210 A37 1.93698 -0.00034 0.00222 -0.01034 -0.00810 1.92888 A38 1.91032 0.00123 -0.00129 0.01107 0.00991 1.92023 A39 1.85690 -0.00018 -0.00037 0.00139 0.00101 1.85791 A40 1.96838 0.00031 -0.00135 0.00359 0.00228 1.97066 A41 1.90418 0.00026 0.00180 -0.00293 -0.00113 1.90305 A42 1.90730 -0.00028 -0.00022 0.00393 0.00366 1.91096 A43 1.91207 -0.00083 0.00002 -0.00657 -0.00664 1.90543 A44 1.91083 0.00041 0.00079 0.00086 0.00171 1.91254 A45 1.85778 0.00011 -0.00103 0.00098 -0.00004 1.85774 A46 1.96747 -0.00052 0.00107 -0.00106 -0.00017 1.96730 A47 1.91082 0.00028 -0.00087 0.00017 -0.00067 1.91014 A48 1.90864 -0.00001 -0.00052 -0.00029 -0.00073 1.90792 A49 1.90914 -0.00012 -0.00071 0.00185 0.00119 1.91033 A50 1.90766 0.00048 0.00191 -0.00097 0.00100 1.90867 A51 1.85682 -0.00008 -0.00100 0.00037 -0.00065 1.85616 A52 1.88452 -0.00086 0.00409 -0.00670 -0.00276 1.88176 A53 1.90642 0.00043 -0.00027 0.00844 0.00812 1.91453 A54 1.94056 -0.00029 -0.00087 -0.00993 -0.01072 1.92984 A55 1.92626 0.00008 0.00080 0.00710 0.00793 1.93420 A56 1.95227 0.00081 -0.00206 0.00096 -0.00116 1.95111 A57 1.85379 -0.00015 -0.00176 0.00071 -0.00103 1.85275 A58 1.92691 0.00030 0.00671 0.01379 0.02027 1.94718 A59 2.10184 -0.00069 -0.00119 -0.00809 -0.00940 2.09245 A60 2.08017 0.00019 0.00059 -0.00162 -0.00107 2.07910 D1 0.76371 0.00007 0.05853 0.05163 0.10991 0.87362 D2 -2.12820 -0.00089 0.03404 0.04159 0.07579 -2.05242 D3 -1.78564 0.00141 0.07245 0.07045 0.14339 -1.64226 D4 1.60563 0.00045 0.04795 0.06041 0.10927 1.71490 D5 -1.18607 0.00081 -0.00110 0.01490 0.01642 -1.16965 D6 0.89430 0.00062 -0.00375 0.02222 0.01955 0.91386 D7 2.97338 0.00080 -0.01051 0.01832 0.00952 2.98290 D8 1.36182 0.00020 -0.01902 0.00182 -0.01602 1.34580 D9 -2.84100 0.00001 -0.02166 0.00914 -0.01288 -2.85388 D10 -0.76192 0.00019 -0.02843 0.00524 -0.02291 -0.78484 D11 0.05555 0.00023 -0.06427 -0.05234 -0.11635 -0.06081 D12 -2.04178 0.00057 -0.07823 -0.06229 -0.14006 -2.18184 D13 2.23254 0.00063 -0.08381 -0.06239 -0.14595 2.08659 D14 2.86095 -0.00143 -0.03636 -0.03877 -0.07488 2.78607 D15 0.76362 -0.00109 -0.05032 -0.04872 -0.09859 0.66503 D16 -1.24524 -0.00103 -0.05590 -0.04882 -0.10448 -1.34972 D17 2.98181 -0.00163 0.00024 -0.04392 -0.04399 2.93781 D18 0.07874 -0.00158 -0.02014 -0.03566 -0.05618 0.02256 D19 0.13993 -0.00144 -0.02552 -0.05501 -0.08016 0.05977 D20 -2.76313 -0.00138 -0.04590 -0.04675 -0.09235 -2.85548 D21 -0.39576 -0.00038 0.00771 -0.00706 0.00147 -0.39429 D22 1.73194 -0.00012 0.00473 0.00387 0.00890 1.74084 D23 -2.56674 0.00026 0.00207 0.00583 0.00855 -2.55820 D24 1.68313 -0.00021 0.02506 0.00860 0.03389 1.71702 D25 -2.47234 0.00006 0.02209 0.01953 0.04131 -2.43103 D26 -0.48785 0.00044 0.01942 0.02149 0.04096 -0.44688 D27 -2.60021 0.00067 0.02493 0.01671 0.04226 -2.55796 D28 -0.47250 0.00093 0.02195 0.02763 0.04968 -0.42283 D29 1.51199 0.00131 0.01928 0.02959 0.04933 1.56132 D30 -0.06938 0.00027 0.05004 0.06740 0.11787 0.04849 D31 2.03711 0.00032 0.05652 0.07624 0.13272 2.16982 D32 -2.24690 0.00053 0.05397 0.07855 0.13312 -2.11378 D33 -2.20634 0.00012 0.05305 0.05726 0.11085 -2.09549 D34 -0.09985 0.00017 0.05952 0.06610 0.12571 0.02585 D35 1.89932 0.00039 0.05698 0.06841 0.12611 2.02543 D36 2.08460 0.00042 0.05872 0.06314 0.12190 2.20650 D37 -2.09210 0.00047 0.06519 0.07197 0.13675 -1.95535 D38 -0.09292 0.00068 0.06264 0.07429 0.13715 0.04423 D39 0.84820 -0.00056 -0.04682 -0.07534 -0.12193 0.72627 D40 -1.24014 -0.00034 -0.04439 -0.07999 -0.12366 -1.36380 D41 2.99539 -0.00048 -0.03866 -0.07749 -0.11586 2.87953 D42 -1.26204 -0.00034 -0.05152 -0.08102 -0.13228 -1.39432 D43 2.93281 -0.00012 -0.04909 -0.08567 -0.13401 2.79879 D44 0.88515 -0.00026 -0.04337 -0.08317 -0.12622 0.75894 D45 3.02631 -0.00059 -0.04861 -0.08405 -0.13296 2.89336 D46 0.93798 -0.00038 -0.04618 -0.08870 -0.13469 0.80329 D47 -1.10968 -0.00051 -0.04045 -0.08620 -0.12689 -1.23657 D48 -1.97075 0.00087 -0.02972 0.00351 -0.02605 -1.99681 D49 0.16436 0.00020 -0.02576 -0.01079 -0.03642 0.12794 D50 2.22987 0.00053 -0.02792 -0.00929 -0.03702 2.19285 D51 0.90883 -0.00034 -0.00667 -0.00507 -0.01176 0.89706 D52 3.04394 -0.00102 -0.00270 -0.01936 -0.02213 3.02181 D53 -1.17374 -0.00069 -0.00486 -0.01786 -0.02273 -1.19647 D54 1.93436 0.00076 0.03295 -0.00560 0.02766 1.96202 D55 -1.81341 0.00055 0.04259 0.00081 0.04352 -1.76989 D56 -1.02093 -0.00038 0.01780 0.00014 0.01794 -1.00299 D57 1.51449 -0.00060 0.02743 0.00655 0.03379 1.54828 D58 -0.84573 0.00113 -0.00697 -0.00011 -0.00690 -0.85263 D59 1.28318 0.00047 -0.00657 -0.00816 -0.01463 1.26854 D60 -2.97529 0.00060 -0.00692 -0.00644 -0.01328 -2.98856 D61 -2.99322 0.00079 -0.00943 0.00816 -0.00115 -2.99437 D62 -0.86432 0.00013 -0.00902 0.00012 -0.00888 -0.87320 D63 1.16041 0.00025 -0.00937 0.00184 -0.00753 1.15288 D64 1.24567 0.00046 -0.00951 0.00582 -0.00359 1.24208 D65 -2.90860 -0.00020 -0.00911 -0.00223 -0.01133 -2.91993 D66 -0.88388 -0.00008 -0.00946 -0.00051 -0.00997 -0.89385 D67 0.94696 0.00045 0.00593 0.00048 0.00642 0.95338 D68 3.07624 0.00014 0.00514 0.00225 0.00735 3.08359 D69 -1.17889 0.00020 0.00315 0.00263 0.00577 -1.17312 D70 -1.17750 0.00049 0.00453 0.00648 0.01105 -1.16645 D71 0.95179 0.00018 0.00373 0.00825 0.01197 0.96377 D72 2.97984 0.00024 0.00175 0.00863 0.01040 2.99024 D73 3.07452 0.00060 0.00530 0.00855 0.01391 3.08843 D74 -1.07938 0.00029 0.00450 0.01032 0.01483 -1.06454 D75 0.94867 0.00034 0.00252 0.01070 0.01325 0.96193 D76 -0.99128 0.00029 0.00447 0.00837 0.01280 -0.97848 D77 1.10390 0.00013 0.00767 0.01785 0.02547 1.12937 D78 -3.13907 0.00004 0.00484 0.01804 0.02281 -3.11626 D79 -3.12151 0.00038 0.00536 0.00755 0.01293 -3.10859 D80 -1.02634 0.00022 0.00856 0.01702 0.02560 -1.00074 D81 1.01388 0.00013 0.00573 0.01722 0.02294 1.03681 D82 1.13512 0.00027 0.00588 0.00661 0.01248 1.14760 D83 -3.05289 0.00011 0.00908 0.01608 0.02514 -3.02774 D84 -1.01267 0.00002 0.00624 0.01628 0.02249 -0.99019 D85 0.97794 -0.00062 -0.01481 -0.00047 -0.01540 0.96255 D86 -1.56600 -0.00007 -0.02354 -0.00415 -0.02775 -1.59376 D87 -1.10470 -0.00067 -0.01740 -0.01077 -0.02823 -1.13293 D88 2.63454 -0.00011 -0.02613 -0.01445 -0.04059 2.59395 D89 3.11859 -0.00105 -0.01442 -0.01690 -0.03139 3.08720 D90 0.57464 -0.00049 -0.02314 -0.02057 -0.04375 0.53089 Item Value Threshold Converged? Maximum Force 0.005318 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.492912 0.001800 NO RMS Displacement 0.098801 0.001200 NO Predicted change in Energy=-1.444757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799364 -0.154232 -1.937197 2 6 0 0.439459 1.072501 -1.152195 3 6 0 1.510370 1.995228 -0.700214 4 6 0 2.927799 1.500460 -1.047039 5 6 0 3.147589 -0.010802 -1.295118 6 6 0 1.887268 -0.898021 -1.235537 7 1 0 3.268759 2.035665 -1.958455 8 1 0 3.606287 -0.130791 -2.296995 9 1 0 1.607706 -1.084433 -0.175753 10 6 0 -0.844958 0.881444 -0.808762 11 6 0 -1.811085 1.519833 0.117001 12 6 0 -2.158711 0.488506 1.216552 13 6 0 -2.531625 -0.893265 0.646458 14 6 0 -1.443766 -1.466041 -0.289353 15 6 0 -1.198920 -0.465771 -1.371681 16 1 0 -1.407050 2.443177 0.566573 17 1 0 -1.293272 0.379614 1.895240 18 1 0 -2.710058 -1.598579 1.478486 19 1 0 -0.515359 -1.657007 0.288967 20 1 0 0.780935 -0.123556 -3.011495 21 1 0 2.084242 -1.888307 -1.678521 22 1 0 3.893756 -0.397851 -0.577966 23 1 0 3.609296 1.828044 -0.239788 24 1 0 1.423090 2.120155 0.401385 25 1 0 -1.763185 -0.533640 -2.284327 26 1 0 -1.758030 -2.443020 -0.697446 27 1 0 -3.486869 -0.815458 0.093855 28 1 0 -2.992513 0.872571 1.832025 29 1 0 -2.729801 1.813695 -0.432616 30 1 0 1.364633 3.006474 -1.127365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500211 0.000000 3 C 2.579891 1.484103 0.000000 4 C 2.839124 2.527062 1.540841 0.000000 5 C 2.438647 2.920264 2.656794 1.547179 0.000000 6 C 1.493011 2.446641 2.966397 2.621249 1.542438 7 H 3.300608 3.095590 2.162577 1.110575 2.154698 8 H 2.829986 3.575930 3.385637 2.164189 1.108404 9 H 2.149738 2.640190 3.125515 3.030422 2.185613 10 C 2.247173 1.343197 2.607655 3.830621 4.119839 11 C 3.719767 2.622196 3.453390 4.879794 5.378231 12 C 4.371436 3.564057 4.405265 5.658665 5.891911 13 C 4.279828 3.990831 5.147295 6.197029 6.066460 14 C 3.076990 3.276467 4.569038 5.337116 4.920349 15 C 2.100000 2.258039 3.721241 4.582714 4.370926 16 H 4.228908 2.870978 3.211969 4.720527 5.498422 17 H 4.399055 3.573417 4.148132 5.265999 5.481976 18 H 5.105787 4.896387 5.956021 6.911422 6.672776 19 H 2.990424 3.230920 4.291955 4.858997 4.317002 20 H 1.074894 2.236997 3.219214 3.332497 2.925698 21 H 2.173670 3.427640 4.045771 3.548817 2.191513 22 H 3.388528 3.797874 3.379690 2.180983 1.104934 23 H 3.834883 3.383961 2.155327 1.106075 2.169850 24 H 3.321270 2.116298 1.112090 2.178555 3.223817 25 H 2.613638 2.951788 4.429532 5.260587 5.036626 26 H 3.649082 4.170689 5.511850 6.134350 5.507994 27 H 4.788965 4.531345 5.788169 6.914701 6.825888 28 H 5.444234 4.552359 5.286638 6.613120 6.946958 29 H 4.311786 3.333372 4.252482 5.699480 6.214210 30 H 3.311408 2.144019 1.107392 2.172100 3.508707 6 7 8 9 10 6 C 0.000000 7 H 3.322294 0.000000 8 H 2.161102 2.218572 0.000000 9 H 1.111777 3.958805 3.066501 0.000000 10 C 3.288418 4.424555 4.801358 3.206389 0.000000 11 C 4.620951 5.511662 6.156286 4.307672 1.482558 12 C 4.930025 6.475477 6.779657 4.312603 2.445862 13 C 4.802973 7.000619 6.849763 4.224528 2.848176 14 C 3.509089 6.103748 5.596120 3.077338 2.477709 15 C 3.119283 5.153798 4.904939 3.112898 1.502384 16 H 5.026304 5.329637 6.321304 4.699344 2.155575 17 H 4.642193 6.197225 6.468464 3.853325 2.786475 18 H 5.384432 7.795290 7.503657 4.652304 3.854946 19 H 2.944960 5.745109 5.099461 2.247489 2.785207 20 H 2.231096 3.458380 2.914304 3.106165 2.916434 21 H 1.102588 4.108406 2.405825 1.769636 4.124102 22 H 2.169923 2.866770 1.763242 2.420578 4.913784 23 H 3.374659 1.764338 2.840623 3.534542 4.589135 24 H 3.464731 2.997078 4.136950 3.261373 2.853577 25 H 3.815566 5.659327 5.384577 4.014020 2.241182 26 H 3.995593 6.849626 6.056473 3.666892 3.449370 27 H 5.536736 7.614420 7.516501 5.108789 3.267091 28 H 6.029693 7.411077 7.848548 5.387304 3.403796 29 H 5.414370 6.193559 6.884979 5.222938 2.136167 30 H 3.940803 2.293224 4.029327 4.207157 3.082135 11 12 13 14 15 11 C 0.000000 12 C 1.547092 0.000000 13 C 2.573432 1.540573 0.000000 14 C 3.035703 2.568881 1.545073 0.000000 15 C 2.556080 2.920753 2.455961 1.493963 0.000000 16 H 1.103596 2.192762 3.521775 4.001993 3.501733 17 H 2.174941 1.105197 2.170990 2.863833 3.375849 18 H 3.519416 2.174515 1.105249 2.178604 3.419100 19 H 3.435229 2.857315 2.185505 1.110343 2.155006 20 H 4.382554 5.185800 4.994610 3.763193 2.593439 21 H 5.478403 5.659801 5.263257 3.815094 3.591227 22 H 6.058524 6.374817 6.559739 5.451007 5.154604 23 H 5.440847 6.097966 6.775092 6.032155 5.446256 24 H 3.301689 4.019462 4.978006 4.642929 4.087263 25 H 3.159972 3.668430 3.051120 2.225157 1.075139 26 H 4.046028 3.523887 2.192320 1.104440 2.162570 27 H 2.874435 2.173655 1.106307 2.178159 2.739487 28 H 2.180832 1.105232 2.176273 3.516812 3.907924 29 H 1.110167 2.191352 2.920840 3.525774 2.901966 30 H 3.720717 4.924233 5.790963 5.347221 4.322960 16 17 18 19 20 16 H 0.000000 17 H 2.456948 0.000000 18 H 4.343410 2.468646 0.000000 19 H 4.205198 2.707968 2.497013 0.000000 20 H 4.917110 5.350847 5.875598 3.863276 0.000000 21 H 5.999277 5.415057 5.747691 3.268399 2.567055 22 H 6.122088 5.798833 7.020050 4.666620 3.960676 23 H 5.117845 5.539988 7.391105 5.425674 4.414830 24 H 2.853301 3.555237 5.663218 4.247020 4.134531 25 H 4.137137 4.303909 4.023608 3.072599 2.677590 26 H 5.059235 3.860736 2.520737 1.770610 4.145007 27 H 3.894588 3.079781 1.770287 3.094535 5.323164 28 H 2.565515 1.770430 2.512240 3.862135 6.220198 29 H 1.773216 3.088546 3.911050 4.179738 4.767476 30 H 3.296810 4.806350 6.678329 5.223833 3.699694 21 22 23 24 25 21 H 0.000000 22 H 2.589792 0.000000 23 H 4.266967 2.269337 0.000000 24 H 4.564088 3.661103 2.296938 0.000000 25 H 4.123690 5.910253 6.214599 4.940448 0.000000 26 H 4.004157 6.011629 6.874564 5.670055 2.482730 27 H 5.943871 7.422895 7.579906 5.728883 2.950637 28 H 6.761644 7.405588 6.984928 4.806324 4.520291 29 H 6.199364 6.984524 6.342045 4.246879 3.142159 30 H 4.978001 4.276416 2.686076 1.768065 4.863560 26 27 28 29 30 26 H 0.000000 27 H 2.502798 0.000000 28 H 4.349174 2.472865 0.000000 29 H 4.374254 2.786175 2.466441 0.000000 30 H 6.295462 6.295683 5.682980 4.320855 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025320 -0.837502 0.841680 2 6 0 -0.635320 0.581958 0.552427 3 6 0 -1.638539 1.518310 -0.012689 4 6 0 -2.992940 0.849625 -0.317071 5 6 0 -3.034012 -0.681953 -0.532352 6 6 0 -1.695594 -1.427747 -0.354743 7 1 0 -3.689898 1.082830 0.515541 8 1 0 -3.764245 -1.109502 0.183554 9 1 0 -1.064566 -1.289642 -1.259606 10 6 0 0.704427 0.583935 0.648613 11 6 0 1.800238 1.521414 0.304651 12 6 0 2.643774 0.866473 -0.814720 13 6 0 3.031667 -0.590607 -0.498777 14 6 0 1.808441 -1.476481 -0.172899 15 6 0 1.071361 -0.839356 0.959670 16 1 0 1.418540 2.503656 -0.023115 17 1 0 2.071392 0.892950 -1.759780 18 1 0 3.578891 -1.020145 -1.357624 19 1 0 1.158318 -1.561076 -1.069027 20 1 0 -1.357782 -1.108232 1.827363 21 1 0 -1.861909 -2.513663 -0.260793 22 1 0 -3.437889 -0.902762 -1.536845 23 1 0 -3.422768 1.342715 -1.208985 24 1 0 -1.223748 1.952956 -0.948517 25 1 0 1.316087 -1.121452 1.967864 26 1 0 2.128313 -2.504624 0.072851 27 1 0 3.733333 -0.605283 0.356421 28 1 0 3.557527 1.464303 -0.985582 29 1 0 2.433936 1.711902 1.196061 30 1 0 -1.802628 2.376664 0.667473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8313405 0.6423923 0.5475614 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 413.9780546801 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.010734 0.001607 -0.007342 Ang= 1.50 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) = 0.669803709854E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.065842362 -0.007196905 0.020251318 2 6 0.001594140 -0.001140916 0.000303917 3 6 -0.002448564 -0.000084678 0.000308196 4 6 0.002522804 -0.000532926 -0.002166157 5 6 0.000313568 0.000050293 0.000432465 6 6 -0.000727752 -0.001025946 0.000345887 7 1 -0.000757396 0.000056253 0.000630831 8 1 0.000372204 -0.000029571 0.000054991 9 1 0.000195812 -0.000538519 -0.000894899 10 6 -0.001681180 0.000780477 -0.001587386 11 6 -0.000984248 -0.000159797 0.000274663 12 6 -0.000751703 0.000325161 -0.000133549 13 6 -0.000856359 0.000100950 0.001279513 14 6 -0.000070116 -0.001983191 0.000266021 15 6 0.068573186 0.011770722 -0.018257383 16 1 0.000209542 0.000508660 0.000483882 17 1 0.000811194 0.000173985 0.000470802 18 1 -0.000100455 -0.000022884 0.000002755 19 1 -0.000427575 0.000069033 -0.000617180 20 1 -0.000416591 -0.001330299 -0.000731524 21 1 0.000138679 -0.000178885 -0.000791776 22 1 -0.000304961 0.000192867 0.000842710 23 1 0.000594300 -0.000062834 0.000354777 24 1 0.000083112 0.000235471 -0.000124776 25 1 0.000227135 -0.000164552 -0.000844752 26 1 -0.000205863 -0.000195894 0.000207933 27 1 -0.000117004 -0.000238326 -0.000280826 28 1 0.000110688 -0.000034145 -0.000063635 29 1 0.000643064 0.000051251 0.000421655 30 1 -0.000697300 0.000605144 -0.000438473 ------------------------------------------------------------------- Cartesian Forces: Max 0.068573186 RMS 0.010551624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063162706 RMS 0.004934685 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 7 8 DE= -1.55D-03 DEPred=-1.44D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.95D-01 DXNew= 4.7655D+00 2.0843D+00 Trust test= 1.07D+00 RLast= 6.95D-01 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00449 0.00789 0.00816 0.01360 Eigenvalues --- 0.01433 0.01581 0.01867 0.02151 0.02380 Eigenvalues --- 0.02839 0.03032 0.03423 0.03612 0.04076 Eigenvalues --- 0.04311 0.04709 0.04765 0.05023 0.05104 Eigenvalues --- 0.05206 0.05404 0.06088 0.06214 0.06288 Eigenvalues --- 0.06346 0.07372 0.07721 0.08003 0.08300 Eigenvalues --- 0.08343 0.08739 0.08790 0.08873 0.08899 Eigenvalues --- 0.09349 0.09686 0.09734 0.10041 0.10799 Eigenvalues --- 0.11548 0.12261 0.12748 0.13258 0.13549 Eigenvalues --- 0.15889 0.17036 0.18079 0.18729 0.21179 Eigenvalues --- 0.22285 0.23906 0.24940 0.27078 0.27425 Eigenvalues --- 0.27876 0.27975 0.28651 0.31391 0.32110 Eigenvalues --- 0.32694 0.32801 0.32842 0.32906 0.32937 Eigenvalues --- 0.32955 0.32971 0.33046 0.33071 0.33092 Eigenvalues --- 0.33136 0.33164 0.33238 0.33299 0.33350 Eigenvalues --- 0.34659 0.35400 0.36729 0.36874 0.42328 Eigenvalues --- 0.46137 0.504511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.57565693D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50466 -0.50466 Iteration 1 RMS(Cart)= 0.08518123 RMS(Int)= 0.00376670 Iteration 2 RMS(Cart)= 0.00491206 RMS(Int)= 0.00088096 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00088092 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088092 Iteration 1 RMS(Cart)= 0.00015457 RMS(Int)= 0.00002093 Iteration 2 RMS(Cart)= 0.00002863 RMS(Int)= 0.00002245 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00002304 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00002315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83499 -0.00289 0.00270 -0.00451 -0.00242 2.83257 R2 2.82138 0.00015 -0.00125 0.00173 0.00100 2.82238 R3 3.96843 -0.06316 0.00000 0.00000 0.00000 3.96843 R4 2.03125 0.00070 0.00175 0.00105 0.00280 2.03405 R5 2.80455 -0.00164 -0.00637 -0.00739 -0.01332 2.79122 R6 2.53827 -0.00563 0.00000 0.00000 0.00000 2.53827 R7 2.91177 0.00260 -0.00025 0.00601 0.00642 2.91819 R8 2.10154 -0.00010 -0.00440 -0.00054 -0.00494 2.09660 R9 2.09267 0.00081 0.00557 0.00383 0.00940 2.10207 R10 2.92375 0.00106 -0.00041 0.00367 0.00291 2.92665 R11 2.09868 -0.00072 0.00121 -0.00307 -0.00186 2.09682 R12 2.09018 0.00061 0.00046 0.00208 0.00254 2.09272 R13 2.91479 0.00135 -0.00338 0.00650 0.00234 2.91712 R14 2.09458 0.00011 -0.00232 0.00043 -0.00189 2.09269 R15 2.08802 0.00027 0.00114 0.00144 0.00258 2.09060 R16 2.10095 -0.00081 0.00392 -0.00320 0.00072 2.10168 R17 2.08359 0.00050 -0.00079 0.00204 0.00125 2.08484 R18 2.80163 0.00028 -0.00044 0.00572 0.00519 2.80682 R19 2.83909 -0.00251 -0.00761 0.00581 -0.00208 2.83701 R20 2.92358 0.00048 -0.00211 -0.00022 -0.00229 2.92129 R21 2.08549 0.00070 -0.00076 0.00302 0.00226 2.08776 R22 2.09791 -0.00073 0.00129 -0.00305 -0.00177 2.09615 R23 2.91126 0.00137 -0.00334 0.00308 -0.00013 2.91113 R24 2.08852 0.00091 -0.00080 0.00396 0.00316 2.09168 R25 2.08859 -0.00013 -0.00043 -0.00048 -0.00090 2.08768 R26 2.91977 0.00220 -0.00123 0.00415 0.00301 2.92277 R27 2.08862 0.00003 -0.00042 0.00014 -0.00028 2.08834 R28 2.09062 0.00022 -0.00099 0.00072 -0.00027 2.09035 R29 2.82318 0.00179 -0.00325 0.00535 0.00205 2.82523 R30 2.09824 -0.00069 -0.00014 -0.00322 -0.00336 2.09489 R31 2.08709 0.00016 0.00200 0.00033 0.00233 2.08942 R32 2.03172 0.00061 0.00101 0.00236 0.00336 2.03508 A1 1.91374 -0.00047 -0.00420 0.00848 0.00156 1.91530 A2 2.08923 0.00064 -0.00240 0.00893 0.00653 2.09576 A3 2.09026 -0.00036 -0.00378 0.00767 0.00506 2.09531 A4 2.08823 0.00334 -0.00252 -0.00074 -0.00688 2.08135 A5 1.82026 -0.00981 -0.00152 0.00390 0.00233 1.82259 A6 2.34701 0.00659 0.00849 0.00549 0.01575 2.36276 A7 1.97752 -0.00195 -0.00563 -0.00664 -0.01506 1.96246 A8 1.89113 0.00077 0.01289 0.00857 0.02174 1.91288 A9 1.93406 0.00012 -0.01203 -0.00544 -0.01621 1.91785 A10 1.90841 0.00025 0.00516 0.00121 0.00758 1.91599 A11 1.90441 0.00123 -0.00082 0.00337 0.00236 1.90677 A12 1.84334 -0.00032 0.00157 -0.00056 0.00084 1.84417 A13 2.07193 -0.00057 0.00646 0.00413 0.00710 2.07903 A14 1.88852 -0.00020 -0.00058 -0.00716 -0.00635 1.88217 A15 1.88327 0.00032 0.00303 -0.00035 0.00341 1.88668 A16 1.87080 0.00060 -0.00034 0.00653 0.00664 1.87744 A17 1.89525 -0.00007 -0.00812 -0.00472 -0.01119 1.88406 A18 1.84114 -0.00003 -0.00121 0.00136 -0.00033 1.84081 A19 2.02593 0.00041 0.00632 0.01022 0.01126 2.03719 A20 1.88542 -0.00023 -0.00107 -0.00175 -0.00102 1.88440 A21 1.91136 -0.00023 -0.00320 -0.00709 -0.00903 1.90234 A22 1.88682 -0.00006 0.00312 0.00171 0.00591 1.89273 A23 1.90205 -0.00010 -0.00733 -0.00522 -0.01044 1.89161 A24 1.84344 0.00020 0.00208 0.00165 0.00298 1.84643 A25 1.86573 -0.00046 0.00887 0.00889 0.01429 1.88003 A26 1.92654 0.00015 -0.00278 -0.00197 -0.00330 1.92324 A27 1.97012 0.00003 -0.00155 -0.00355 -0.00457 1.96555 A28 1.91636 -0.00016 -0.00181 -0.00320 -0.00523 1.91113 A29 1.93385 0.00055 -0.00130 0.00191 0.00278 1.93662 A30 1.85179 -0.00009 -0.00166 -0.00236 -0.00454 1.84724 A31 2.37684 0.00738 -0.00014 -0.00374 -0.00309 2.37375 A32 1.83075 -0.01066 0.00298 -0.00403 -0.00176 1.82899 A33 2.05620 0.00332 -0.00172 0.00885 0.00696 2.06316 A34 1.87882 -0.00130 0.00016 0.00472 0.00449 1.88331 A35 1.95635 0.00105 -0.00037 0.00074 0.00056 1.95690 A36 1.92210 -0.00013 -0.00107 -0.00038 -0.00143 1.92066 A37 1.92888 0.00006 -0.00409 -0.00107 -0.00505 1.92383 A38 1.92023 0.00058 0.00500 -0.00207 0.00304 1.92328 A39 1.85791 -0.00022 0.00051 -0.00213 -0.00166 1.85625 A40 1.97066 0.00056 0.00115 -0.00116 -0.00005 1.97061 A41 1.90305 -0.00008 -0.00057 -0.00184 -0.00240 1.90065 A42 1.91096 -0.00044 0.00185 -0.00116 0.00070 1.91166 A43 1.90543 -0.00051 -0.00335 0.00403 0.00062 1.90605 A44 1.91254 0.00036 0.00086 -0.00005 0.00089 1.91343 A45 1.85774 0.00009 -0.00002 0.00027 0.00024 1.85798 A46 1.96730 -0.00060 -0.00008 -0.00348 -0.00381 1.96350 A47 1.91014 0.00016 -0.00034 0.00140 0.00110 1.91125 A48 1.90792 0.00040 -0.00037 0.00422 0.00395 1.91186 A49 1.91033 -0.00004 0.00060 0.00085 0.00153 1.91186 A50 1.90867 0.00024 0.00051 -0.00276 -0.00218 1.90648 A51 1.85616 -0.00013 -0.00033 -0.00003 -0.00040 1.85577 A52 1.88176 0.00016 -0.00139 0.00618 0.00452 1.88628 A53 1.91453 -0.00034 0.00410 -0.00270 0.00137 1.91590 A54 1.92984 0.00024 -0.00541 0.00129 -0.00396 1.92589 A55 1.93420 -0.00025 0.00400 -0.00756 -0.00346 1.93073 A56 1.95111 0.00018 -0.00058 0.00353 0.00296 1.95407 A57 1.85275 -0.00001 -0.00052 -0.00108 -0.00162 1.85113 A58 1.94718 -0.00083 0.01023 0.01063 0.02037 1.96755 A59 2.09245 0.00011 -0.00474 -0.00417 -0.00889 2.08356 A60 2.07910 0.00014 -0.00054 -0.00316 -0.00357 2.07553 D1 0.87362 0.00019 0.05547 0.04603 0.10108 0.97469 D2 -2.05242 -0.00109 0.03825 0.01219 0.05061 -2.00180 D3 -1.64226 0.00064 0.07236 0.00718 0.08006 -1.56219 D4 1.71490 -0.00064 0.05514 -0.02666 0.02960 1.74450 D5 -1.16965 0.00097 0.00829 0.02947 0.04035 -1.12930 D6 0.91386 0.00058 0.00987 0.02983 0.04075 0.95460 D7 2.98290 0.00058 0.00481 0.02318 0.02984 3.01274 D8 1.34580 0.00093 -0.00808 0.06886 0.06197 1.40777 D9 -2.85388 0.00054 -0.00650 0.06922 0.06236 -2.79152 D10 -0.78484 0.00055 -0.01156 0.06257 0.05146 -0.73338 D11 -0.06081 0.00005 -0.05872 -0.05180 -0.10986 -0.17066 D12 -2.18184 0.00045 -0.07068 -0.05508 -0.12493 -2.30677 D13 2.08659 0.00032 -0.07365 -0.05639 -0.12940 1.95719 D14 2.78607 -0.00091 -0.03779 -0.00622 -0.04371 2.74236 D15 0.66503 -0.00050 -0.04975 -0.00949 -0.05878 0.60626 D16 -1.34972 -0.00063 -0.05272 -0.01081 -0.06325 -1.41297 D17 2.93781 0.00001 -0.02220 0.00573 -0.01673 2.92109 D18 0.02256 0.00016 -0.02835 -0.00167 -0.03017 -0.00761 D19 0.05977 -0.00033 -0.04045 -0.03441 -0.07471 -0.01494 D20 -2.85548 -0.00018 -0.04660 -0.04181 -0.08816 -2.94364 D21 -0.39429 -0.00015 0.00074 -0.00571 -0.00382 -0.39811 D22 1.74084 0.00007 0.00449 0.00007 0.00498 1.74582 D23 -2.55820 0.00010 0.00431 -0.00208 0.00313 -2.55507 D24 1.71702 -0.00029 0.01710 0.00166 0.01921 1.73624 D25 -2.43103 -0.00006 0.02085 0.00744 0.02801 -2.40302 D26 -0.44688 -0.00004 0.02067 0.00530 0.02617 -0.42072 D27 -2.55796 0.00015 0.02132 0.00351 0.02571 -2.53224 D28 -0.42283 0.00037 0.02507 0.00929 0.03451 -0.38831 D29 1.56132 0.00039 0.02489 0.00715 0.03267 1.59399 D30 0.04849 0.00016 0.05948 0.07452 0.13453 0.18301 D31 2.16982 0.00019 0.06698 0.08236 0.14929 2.31911 D32 -2.11378 0.00018 0.06718 0.07968 0.14760 -1.96619 D33 -2.09549 0.00033 0.05594 0.07563 0.13224 -1.96325 D34 0.02585 0.00035 0.06344 0.08347 0.14700 0.17285 D35 2.02543 0.00034 0.06364 0.08079 0.14531 2.17074 D36 2.20650 0.00010 0.06152 0.07306 0.13475 2.34125 D37 -1.95535 0.00013 0.06901 0.08090 0.14951 -1.80584 D38 0.04423 0.00012 0.06921 0.07822 0.14782 0.19205 D39 0.72627 -0.00029 -0.06153 -0.08665 -0.14779 0.57848 D40 -1.36380 -0.00011 -0.06241 -0.08774 -0.14930 -1.51310 D41 2.87953 -0.00023 -0.05847 -0.08404 -0.14222 2.73731 D42 -1.39432 -0.00023 -0.06676 -0.09267 -0.15895 -1.55327 D43 2.79879 -0.00005 -0.06763 -0.09376 -0.16047 2.63833 D44 0.75894 -0.00016 -0.06370 -0.09006 -0.15338 0.60556 D45 2.89336 -0.00038 -0.06710 -0.09282 -0.16015 2.73321 D46 0.80329 -0.00020 -0.06797 -0.09391 -0.16167 0.64162 D47 -1.23657 -0.00032 -0.06404 -0.09021 -0.15458 -1.39115 D48 -1.99681 0.00076 -0.01315 -0.03127 -0.04438 -2.04119 D49 0.12794 0.00061 -0.01838 -0.02896 -0.04730 0.08064 D50 2.19285 0.00091 -0.01868 -0.03141 -0.04997 2.14287 D51 0.89706 -0.00056 -0.00594 -0.02460 -0.03061 0.86646 D52 3.02181 -0.00071 -0.01117 -0.02229 -0.03353 2.98828 D53 -1.19647 -0.00041 -0.01147 -0.02473 -0.03620 -1.23267 D54 1.96202 0.00176 0.01396 0.04723 0.06142 2.02344 D55 -1.76989 0.00085 0.02196 0.05178 0.07374 -1.69616 D56 -1.00299 0.00082 0.00905 0.04303 0.05216 -0.95083 D57 1.54828 -0.00010 0.01705 0.04757 0.06447 1.61276 D58 -0.85263 0.00108 -0.00348 -0.00494 -0.00826 -0.86089 D59 1.26854 0.00075 -0.00738 -0.00188 -0.00920 1.25934 D60 -2.98856 0.00056 -0.00670 -0.00325 -0.00987 -2.99844 D61 -2.99437 0.00059 -0.00058 -0.00826 -0.00872 -3.00309 D62 -0.87320 0.00026 -0.00448 -0.00521 -0.00966 -0.88286 D63 1.15288 0.00008 -0.00380 -0.00657 -0.01034 1.14254 D64 1.24208 0.00048 -0.00181 -0.00374 -0.00549 1.23659 D65 -2.91993 0.00015 -0.00572 -0.00069 -0.00643 -2.92636 D66 -0.89385 -0.00004 -0.00503 -0.00205 -0.00710 -0.90096 D67 0.95338 0.00037 0.00324 0.01565 0.01886 0.97224 D68 3.08359 0.00002 0.00371 0.01538 0.01902 3.10261 D69 -1.17312 0.00018 0.00291 0.01852 0.02141 -1.15172 D70 -1.16645 0.00045 0.00558 0.01591 0.02151 -1.14494 D71 0.96377 0.00011 0.00604 0.01564 0.02167 0.98544 D72 2.99024 0.00027 0.00525 0.01878 0.02406 3.01430 D73 3.08843 0.00043 0.00702 0.01333 0.02037 3.10880 D74 -1.06454 0.00009 0.00748 0.01306 0.02053 -1.04401 D75 0.96193 0.00025 0.00669 0.01620 0.02292 0.98484 D76 -0.97848 0.00012 0.00646 0.00054 0.00697 -0.97151 D77 1.12937 -0.00028 0.01285 -0.00646 0.00633 1.13570 D78 -3.11626 -0.00036 0.01151 -0.00863 0.00284 -3.11342 D79 -3.10859 0.00036 0.00652 0.00051 0.00705 -3.10153 D80 -1.00074 -0.00005 0.01292 -0.00649 0.00641 -0.99433 D81 1.03681 -0.00012 0.01158 -0.00866 0.00292 1.03974 D82 1.14760 0.00040 0.00630 0.00162 0.00790 1.15550 D83 -3.02774 -0.00001 0.01269 -0.00538 0.00726 -3.02048 D84 -0.99019 -0.00008 0.01135 -0.00755 0.00377 -0.98642 D85 0.96255 -0.00136 -0.00777 -0.02612 -0.03412 0.92842 D86 -1.59376 -0.00045 -0.01401 -0.03020 -0.04432 -1.63807 D87 -1.13293 -0.00090 -0.01425 -0.02222 -0.03657 -1.16950 D88 2.59395 0.00001 -0.02048 -0.02630 -0.04676 2.54719 D89 3.08720 -0.00084 -0.01584 -0.01817 -0.03416 3.05304 D90 0.53089 0.00007 -0.02208 -0.02225 -0.04435 0.48654 Item Value Threshold Converged? Maximum Force 0.002436 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.417672 0.001800 NO RMS Displacement 0.085241 0.001200 NO Predicted change in Energy=-6.813113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805112 -0.130923 -1.944094 2 6 0 0.445460 1.089744 -1.152000 3 6 0 1.504950 2.052887 -0.789344 4 6 0 2.919870 1.516410 -1.097347 5 6 0 3.139880 -0.013078 -1.201226 6 6 0 1.873918 -0.895778 -1.234646 7 1 0 3.254110 1.968611 -2.053897 8 1 0 3.729951 -0.211921 -2.116987 9 1 0 1.554781 -1.126686 -0.194583 10 6 0 -0.826769 0.881199 -0.775012 11 6 0 -1.770603 1.501077 0.189901 12 6 0 -2.131437 0.437304 1.251942 13 6 0 -2.553407 -0.908832 0.633063 14 6 0 -1.481037 -1.483213 -0.322072 15 6 0 -1.187452 -0.451856 -1.363842 16 1 0 -1.341170 2.395563 0.675749 17 1 0 -1.256371 0.276976 1.910514 18 1 0 -2.759123 -1.636943 1.438534 19 1 0 -0.564580 -1.732652 0.249597 20 1 0 0.787815 -0.100367 -3.019896 21 1 0 2.084271 -1.869712 -1.708320 22 1 0 3.773640 -0.343885 -0.356944 23 1 0 3.611920 1.909205 -0.327183 24 1 0 1.425486 2.305361 0.288096 25 1 0 -1.720509 -0.489632 -2.298816 26 1 0 -1.831704 -2.432558 -0.767367 27 1 0 -3.502755 -0.780416 0.080030 28 1 0 -2.942656 0.819783 1.897010 29 1 0 -2.685168 1.840974 -0.337771 30 1 0 1.348932 3.009950 -1.334369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498929 0.000000 3 C 2.567537 1.477052 0.000000 4 C 2.811208 2.511521 1.544238 0.000000 5 C 2.452934 2.911793 2.666619 1.548718 0.000000 6 C 1.493542 2.447370 3.004839 2.632778 1.543676 7 H 3.227646 3.078042 2.160036 1.109590 2.160367 8 H 2.931064 3.662432 3.441311 2.164030 1.107402 9 H 2.148100 2.657029 3.235106 3.108763 2.183115 10 C 2.248150 1.343196 2.609592 3.813751 4.088483 11 C 3.721782 2.623133 3.463042 4.863926 5.323602 12 C 4.377310 3.583994 4.472166 5.674445 5.831608 13 C 4.304245 4.021686 5.221617 6.231603 6.048182 14 C 3.112253 3.319680 4.651716 5.382079 4.928193 15 C 2.100000 2.255618 3.721937 4.562366 4.352560 16 H 4.225309 2.870170 3.219367 4.698217 5.422582 17 H 4.390227 3.596639 4.250646 5.293809 5.393893 18 H 5.139458 4.941158 6.063052 6.973183 6.663596 19 H 3.042017 3.309165 4.437641 4.950965 4.334149 20 H 1.076375 2.241117 3.182161 3.294817 2.974456 21 H 2.171457 3.428348 4.070247 3.540810 2.195118 22 H 3.372916 3.710013 3.328430 2.176653 1.106299 23 H 3.828145 3.373175 2.161842 1.107418 2.163780 24 H 3.361996 2.124160 1.109476 2.185196 3.245364 25 H 2.575512 2.915653 4.375670 5.196234 5.005516 26 H 3.692561 4.211891 5.590435 6.187139 5.546059 27 H 4.803814 4.539141 5.818980 6.921831 6.808452 28 H 5.450108 4.566034 5.340247 6.619718 6.876770 29 H 4.318646 3.320865 4.219705 5.665576 6.173674 30 H 3.245395 2.129956 1.112368 2.180524 3.516236 6 7 8 9 10 6 C 0.000000 7 H 3.283417 0.000000 8 H 2.165881 2.232739 0.000000 9 H 1.112159 3.990693 3.043648 0.000000 10 C 3.265367 4.412662 4.874372 3.168640 0.000000 11 C 4.588767 5.522767 6.205818 4.255719 1.485304 12 C 4.899295 6.502122 6.791689 4.257546 2.451070 13 C 4.805176 7.016174 6.894131 4.196388 2.858001 14 C 3.526131 6.110313 5.656173 3.059340 2.494727 15 C 3.096086 5.105127 4.980527 3.056535 1.501283 16 H 4.981900 5.361889 6.349379 4.642224 2.159309 17 H 4.589781 6.238800 6.428311 3.782100 2.785982 18 H 5.400027 7.833011 7.535283 4.640819 3.869731 19 H 2.974829 5.795501 5.133842 2.248596 2.819713 20 H 2.235938 3.361017 3.079586 3.102251 2.934256 21 H 1.103251 4.027489 2.371400 1.767441 4.112509 22 H 2.164230 2.914996 1.765524 2.358490 4.779056 23 H 3.422290 1.764397 2.777859 3.669610 4.578133 24 H 3.573112 2.990351 4.175128 3.468234 2.868987 25 H 3.770586 5.554258 5.460558 3.944763 2.236051 26 H 4.038772 6.847697 6.138787 3.674461 3.462793 27 H 5.536271 7.600397 7.580376 5.076809 3.263888 28 H 5.995816 7.438372 7.854951 5.328268 3.408878 29 H 5.392538 6.183559 6.966616 5.177324 2.136819 30 H 3.942115 2.287315 4.081935 4.295724 3.094856 11 12 13 14 15 11 C 0.000000 12 C 1.545880 0.000000 13 C 2.572321 1.540504 0.000000 14 C 3.041701 2.566889 1.546665 0.000000 15 C 2.562836 2.919595 2.462172 1.495049 0.000000 16 H 1.104793 2.188903 3.519995 4.007507 3.505903 17 H 2.173331 1.106871 2.172631 2.851873 3.355198 18 H 3.519009 2.175156 1.105100 2.181024 3.424600 19 H 3.451819 2.858048 2.186585 1.108566 2.152113 20 H 4.406010 5.201896 5.016123 3.786583 2.601489 21 H 5.461274 5.644259 5.283316 3.844801 3.582339 22 H 5.868693 6.169984 6.428904 5.376888 5.063392 23 H 5.422684 6.135656 6.846507 6.119374 5.448233 24 H 3.297195 4.131626 5.126561 4.813883 4.142293 25 H 3.187340 3.692689 3.076583 2.225324 1.076918 26 H 4.048898 3.521868 2.191757 1.105672 2.166569 27 H 2.866641 2.176403 1.106163 2.177832 2.748335 28 H 2.179929 1.104753 2.176508 3.516311 3.915477 29 H 1.109233 2.191825 2.919130 3.535590 2.924559 30 H 3.785710 5.041873 5.869915 5.405736 4.291645 16 17 18 19 20 16 H 0.000000 17 H 2.453619 0.000000 18 H 4.342066 2.478733 0.000000 19 H 4.222186 2.697373 2.497749 0.000000 20 H 4.941664 5.350704 5.900799 3.896526 0.000000 21 H 5.967412 5.372534 5.780600 3.296762 2.555702 22 H 5.893413 5.552283 6.897299 4.595293 4.008212 23 H 5.076960 5.601046 7.502207 5.571261 4.389151 24 H 2.795138 3.733489 5.863123 4.501932 4.139682 25 H 4.161284 4.303669 4.045099 3.061973 2.638783 26 H 5.062999 3.852743 2.521727 1.769092 4.168319 27 H 3.887695 3.084638 1.769790 3.093279 5.336760 28 H 2.557208 1.771547 2.505871 3.857996 6.240117 29 H 1.772322 3.089068 3.905975 4.196748 4.798355 30 H 3.413898 4.978556 6.794021 5.353760 3.581888 21 22 23 24 25 21 H 0.000000 22 H 2.647326 0.000000 23 H 4.303657 2.259083 0.000000 24 H 4.674496 3.598390 2.305646 0.000000 25 H 4.090191 5.829047 6.170620 4.939775 0.000000 26 H 4.066577 5.995906 6.976941 5.845611 2.476421 27 H 5.966542 7.302563 7.616987 5.818322 2.986614 28 H 6.745501 7.179350 7.006878 4.886328 4.562144 29 H 6.196382 6.818371 6.297467 4.183878 3.194994 30 H 4.948905 4.252385 2.710568 1.770508 4.753809 26 27 28 29 30 26 H 0.000000 27 H 2.498012 0.000000 28 H 4.348660 2.485108 0.000000 29 H 4.379045 2.777534 2.470501 0.000000 30 H 6.329205 6.317141 5.801411 4.316674 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030740 -0.828970 0.852083 2 6 0 -0.656641 0.590240 0.547649 3 6 0 -1.694815 1.522125 0.062397 4 6 0 -3.014392 0.802199 -0.291290 5 6 0 -2.981221 -0.708554 -0.630485 6 6 0 -1.658871 -1.454040 -0.350167 7 1 0 -3.714793 0.939433 0.558296 8 1 0 -3.790726 -1.204540 -0.060364 9 1 0 -0.984731 -1.357603 -1.229446 10 6 0 0.684778 0.604583 0.615234 11 6 0 1.764310 1.547229 0.225159 12 6 0 2.632033 0.856704 -0.851864 13 6 0 3.062695 -0.567440 -0.452492 14 6 0 1.858794 -1.474820 -0.106867 15 6 0 1.065883 -0.803904 0.968463 16 1 0 1.363766 2.501624 -0.161186 17 1 0 2.060286 0.812242 -1.798591 18 1 0 3.643687 -1.021698 -1.275502 19 1 0 1.236259 -1.632290 -1.010511 20 1 0 -1.368225 -1.098272 1.838067 21 1 0 -1.834927 -2.535693 -0.222909 22 1 0 -3.238360 -0.843679 -1.697968 23 1 0 -3.478030 1.333566 -1.145141 24 1 0 -1.317067 2.070875 -0.824798 25 1 0 1.265449 -1.055231 1.996452 26 1 0 2.208984 -2.477109 0.201831 27 1 0 3.743294 -0.517725 0.418088 28 1 0 3.526910 1.471748 -1.055323 29 1 0 2.383280 1.803331 1.109288 30 1 0 -1.895928 2.298915 0.832795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8211518 0.6410610 0.5466900 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 413.6168850760 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.005061 0.002586 -0.006647 Ang= 1.00 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) = 0.661940205700E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.065295772 -0.010832837 0.020670019 2 6 -0.001967587 -0.001586949 -0.001418936 3 6 0.001131820 0.002155284 0.000020945 4 6 0.002161823 0.000149000 -0.001202661 5 6 -0.000068864 0.000574195 0.001646126 6 6 -0.001389611 -0.000080792 -0.000583916 7 1 -0.000597482 -0.000386147 0.000128794 8 1 0.000101127 0.000082204 -0.000009594 9 1 -0.000041434 -0.000267419 -0.000888419 10 6 -0.002028529 0.000627499 0.000278281 11 6 0.000246635 -0.000396280 -0.000678527 12 6 -0.000361976 -0.000212342 -0.000033779 13 6 0.000411783 0.000172264 0.000380172 14 6 -0.000089620 -0.000704173 -0.000145089 15 6 0.066346248 0.010938746 -0.019206460 16 1 0.000346399 0.000158503 -0.000101778 17 1 0.000152987 0.000039593 0.000142393 18 1 0.000060244 -0.000036257 -0.000060267 19 1 0.000216052 0.000005611 -0.000030377 20 1 0.000226132 -0.000919570 0.000337546 21 1 0.000485008 0.000279467 -0.000747535 22 1 -0.000145863 0.000141886 0.000217038 23 1 -0.000075108 0.000295316 -0.000084483 24 1 0.000005928 -0.000156610 0.000318917 25 1 -0.000634182 -0.000060061 -0.000001458 26 1 0.000079395 0.000535180 0.000049869 27 1 -0.000110264 0.000065036 -0.000147725 28 1 -0.000058484 -0.000000770 0.000038336 29 1 0.000271382 -0.000061907 0.000251195 30 1 0.000621815 -0.000517669 0.000861371 ------------------------------------------------------------------- Cartesian Forces: Max 0.066346248 RMS 0.010401255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062405812 RMS 0.004870841 Search for a local minimum. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -7.86D-04 DEPred=-6.81D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-01 DXNew= 4.7655D+00 2.2281D+00 Trust test= 1.15D+00 RLast= 7.43D-01 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00465 0.00804 0.00816 0.01364 Eigenvalues --- 0.01414 0.01705 0.01849 0.02145 0.02377 Eigenvalues --- 0.02848 0.03043 0.03381 0.03624 0.04140 Eigenvalues --- 0.04315 0.04705 0.04753 0.04984 0.05026 Eigenvalues --- 0.05214 0.05397 0.06070 0.06175 0.06220 Eigenvalues --- 0.06362 0.07454 0.07766 0.08063 0.08267 Eigenvalues --- 0.08341 0.08804 0.08907 0.08971 0.08999 Eigenvalues --- 0.09378 0.09695 0.09771 0.09976 0.10840 Eigenvalues --- 0.11618 0.12255 0.12801 0.13347 0.13655 Eigenvalues --- 0.15973 0.17177 0.18210 0.18788 0.21476 Eigenvalues --- 0.22281 0.24153 0.25237 0.27214 0.27419 Eigenvalues --- 0.27861 0.27920 0.28918 0.31726 0.32146 Eigenvalues --- 0.32681 0.32814 0.32855 0.32923 0.32932 Eigenvalues --- 0.32954 0.32968 0.32995 0.33064 0.33086 Eigenvalues --- 0.33121 0.33165 0.33237 0.33263 0.33354 Eigenvalues --- 0.35169 0.35685 0.36706 0.37180 0.42636 Eigenvalues --- 0.46079 0.502401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.17514477D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04800 0.26612 -0.31412 Iteration 1 RMS(Cart)= 0.05671525 RMS(Int)= 0.00212190 Iteration 2 RMS(Cart)= 0.00263245 RMS(Int)= 0.00086625 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00086625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086625 Iteration 1 RMS(Cart)= 0.00014111 RMS(Int)= 0.00001917 Iteration 2 RMS(Cart)= 0.00002618 RMS(Int)= 0.00002056 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00002110 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00002121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83257 -0.00220 0.00156 -0.00087 0.00026 2.83283 R2 2.82238 -0.00128 -0.00073 -0.00178 -0.00212 2.82027 R3 3.96843 -0.06241 0.00000 0.00000 0.00000 3.96843 R4 2.03405 -0.00037 0.00122 -0.00063 0.00060 2.03465 R5 2.79122 0.00242 -0.00460 0.00887 0.00483 2.79605 R6 2.53827 -0.00614 0.00000 0.00000 0.00000 2.53827 R7 2.91819 0.00082 0.00015 0.00106 0.00177 2.91996 R8 2.09660 0.00027 -0.00297 0.00026 -0.00272 2.09389 R9 2.10207 -0.00095 0.00392 -0.00257 0.00135 2.10342 R10 2.92665 0.00045 -0.00012 -0.00077 -0.00135 2.92530 R11 2.09682 -0.00045 0.00066 -0.00284 -0.00218 2.09464 R12 2.09272 0.00000 0.00041 0.00069 0.00110 2.09382 R13 2.91712 0.00151 -0.00199 0.00661 0.00388 2.92101 R14 2.09269 0.00005 -0.00154 0.00051 -0.00103 2.09166 R15 2.09060 0.00004 0.00083 0.00060 0.00143 2.09203 R16 2.10168 -0.00076 0.00247 -0.00385 -0.00137 2.10030 R17 2.08484 0.00017 -0.00043 0.00151 0.00108 2.08592 R18 2.80682 -0.00180 -0.00002 -0.00101 -0.00109 2.80573 R19 2.83701 -0.00261 -0.00484 -0.00091 -0.00594 2.83107 R20 2.92129 0.00036 -0.00142 0.00156 0.00015 2.92144 R21 2.08776 0.00022 -0.00036 0.00197 0.00161 2.08937 R22 2.09615 -0.00036 0.00072 -0.00250 -0.00178 2.09436 R23 2.91113 0.00040 -0.00209 0.00205 0.00003 2.91116 R24 2.09168 0.00020 -0.00035 0.00230 0.00195 2.09363 R25 2.08768 0.00007 -0.00031 0.00019 -0.00012 2.08757 R26 2.92277 0.00092 -0.00062 0.00290 0.00233 2.92511 R27 2.08834 -0.00003 -0.00027 0.00019 -0.00008 2.08826 R28 2.09035 0.00018 -0.00063 0.00112 0.00049 2.09084 R29 2.82523 -0.00021 -0.00193 0.00056 -0.00138 2.82385 R30 2.09489 0.00016 -0.00025 -0.00083 -0.00107 2.09381 R31 2.08942 -0.00050 0.00135 -0.00159 -0.00024 2.08918 R32 2.03508 0.00032 0.00079 0.00173 0.00252 2.03760 A1 1.91530 -0.00093 -0.00254 0.01117 0.00583 1.92113 A2 2.09576 0.00064 -0.00118 0.00331 0.00266 2.09843 A3 2.09531 -0.00040 -0.00211 -0.00581 -0.00657 2.08875 A4 2.08135 0.00280 -0.00190 -0.00260 -0.00746 2.07389 A5 1.82259 -0.00970 -0.00083 0.00388 0.00317 1.82576 A6 2.36276 0.00688 0.00604 -0.00032 0.00744 2.37020 A7 1.96246 -0.00155 -0.00423 -0.00008 -0.00702 1.95544 A8 1.91288 0.00057 0.00907 0.00191 0.01124 1.92412 A9 1.91785 0.00076 -0.00827 0.00155 -0.00551 1.91234 A10 1.91599 0.00015 0.00357 -0.00171 0.00307 1.91906 A11 1.90677 0.00041 -0.00040 -0.00090 -0.00144 1.90533 A12 1.84417 -0.00024 0.00102 -0.00083 0.00000 1.84417 A13 2.07903 -0.00100 0.00436 -0.00480 -0.00402 2.07501 A14 1.88217 0.00027 -0.00067 -0.00019 0.00046 1.88263 A15 1.88668 0.00005 0.00205 -0.00346 -0.00059 1.88609 A16 1.87744 0.00043 0.00011 0.00613 0.00673 1.88417 A17 1.88406 0.00037 -0.00559 0.00022 -0.00373 1.88032 A18 1.84081 -0.00003 -0.00077 0.00310 0.00184 1.84265 A19 2.03719 0.00102 0.00448 0.00941 0.00852 2.04570 A20 1.88440 -0.00032 -0.00071 -0.00539 -0.00433 1.88007 A21 1.90234 -0.00046 -0.00243 -0.00219 -0.00324 1.89910 A22 1.89273 -0.00037 0.00223 -0.00282 0.00069 1.89342 A23 1.89161 -0.00015 -0.00506 0.00023 -0.00287 1.88874 A24 1.84643 0.00021 0.00144 -0.00005 0.00062 1.84704 A25 1.88003 0.00039 0.00621 0.01222 0.01461 1.89464 A26 1.92324 -0.00006 -0.00189 -0.00255 -0.00305 1.92019 A27 1.96555 -0.00027 -0.00119 -0.00485 -0.00521 1.96034 A28 1.91113 -0.00035 -0.00138 0.00014 -0.00118 1.90996 A29 1.93662 0.00008 -0.00068 -0.00500 -0.00358 1.93305 A30 1.84724 0.00019 -0.00125 -0.00031 -0.00214 1.84510 A31 2.37375 0.00682 -0.00024 -0.00395 -0.00361 2.37013 A32 1.82899 -0.01037 0.00177 -0.00368 -0.00272 1.82628 A33 2.06316 0.00356 -0.00074 0.00375 0.00305 2.06621 A34 1.88331 -0.00174 0.00032 0.00075 0.00085 1.88415 A35 1.95690 0.00094 -0.00020 -0.00370 -0.00379 1.95311 A36 1.92066 -0.00002 -0.00074 0.00268 0.00192 1.92259 A37 1.92383 0.00028 -0.00279 -0.00091 -0.00367 1.92016 A38 1.92328 0.00084 0.00326 0.00159 0.00493 1.92821 A39 1.85625 -0.00023 0.00024 -0.00035 -0.00012 1.85613 A40 1.97061 0.00034 0.00072 0.00125 0.00199 1.97261 A41 1.90065 0.00008 -0.00047 -0.00218 -0.00266 1.89799 A42 1.91166 -0.00031 0.00118 -0.00046 0.00071 1.91237 A43 1.90605 -0.00068 -0.00206 0.00165 -0.00047 1.90558 A44 1.91343 0.00050 0.00058 0.00013 0.00074 1.91417 A45 1.85798 0.00004 0.00000 -0.00050 -0.00049 1.85749 A46 1.96350 -0.00034 -0.00023 0.00216 0.00178 1.96527 A47 1.91125 0.00006 -0.00016 0.00133 0.00118 1.91242 A48 1.91186 0.00018 -0.00004 -0.00006 -0.00002 1.91185 A49 1.91186 -0.00015 0.00045 -0.00015 0.00034 1.91221 A50 1.90648 0.00028 0.00021 -0.00321 -0.00296 1.90353 A51 1.85577 -0.00002 -0.00022 -0.00022 -0.00047 1.85530 A52 1.88628 -0.00002 -0.00065 0.00090 0.00012 1.88641 A53 1.91590 -0.00027 0.00261 0.00104 0.00362 1.91952 A54 1.92589 0.00040 -0.00356 0.00024 -0.00321 1.92267 A55 1.93073 0.00006 0.00233 -0.00211 0.00026 1.93100 A56 1.95407 -0.00022 -0.00022 -0.00087 -0.00111 1.95297 A57 1.85113 0.00005 -0.00040 0.00080 0.00040 1.85153 A58 1.96755 -0.00115 0.00734 0.00109 0.00826 1.97580 A59 2.08356 0.00034 -0.00338 -0.00083 -0.00425 2.07931 A60 2.07553 0.00027 -0.00051 -0.00283 -0.00331 2.07221 D1 0.97469 -0.00058 0.03938 0.00622 0.04492 1.01961 D2 -2.00180 -0.00114 0.02624 0.00141 0.02758 -1.97423 D3 -1.56219 0.00065 0.04888 -0.00495 0.04428 -1.51791 D4 1.74450 0.00009 0.03574 -0.00977 0.02695 1.77144 D5 -1.12930 0.00140 0.00710 0.04017 0.04956 -1.07974 D6 0.95460 0.00118 0.00810 0.04624 0.05521 1.00981 D7 3.01274 0.00120 0.00442 0.04107 0.04724 3.05998 D8 1.40777 0.00058 -0.00206 0.05499 0.05384 1.46161 D9 -2.79152 0.00036 -0.00105 0.06106 0.05950 -2.73202 D10 -0.73338 0.00038 -0.00473 0.05589 0.05152 -0.68186 D11 -0.17066 0.00033 -0.04182 -0.01434 -0.05543 -0.22610 D12 -2.30677 0.00079 -0.04999 -0.01347 -0.06258 -2.36935 D13 1.95719 0.00033 -0.05206 -0.01444 -0.06585 1.89134 D14 2.74236 -0.00110 -0.02562 -0.00731 -0.03267 2.70969 D15 0.60626 -0.00063 -0.03379 -0.00644 -0.03981 0.56644 D16 -1.41297 -0.00110 -0.03585 -0.00741 -0.04309 -1.45605 D17 2.92109 -0.00052 -0.01462 -0.01268 -0.02750 2.89358 D18 -0.00761 -0.00034 -0.01910 0.01043 -0.00890 -0.01651 D19 -0.01494 -0.00010 -0.02877 -0.01847 -0.04699 -0.06192 D20 -2.94364 0.00009 -0.03324 0.00464 -0.02838 -2.97202 D21 -0.39811 -0.00019 0.00028 -0.01805 -0.01660 -0.41472 D22 1.74582 -0.00010 0.00303 -0.01342 -0.01001 1.73581 D23 -2.55507 0.00002 0.00284 -0.01163 -0.00793 -2.56300 D24 1.73624 -0.00042 0.01157 -0.01688 -0.00483 1.73140 D25 -2.40302 -0.00033 0.01432 -0.01225 0.00176 -2.40125 D26 -0.42072 -0.00021 0.01412 -0.01046 0.00384 -0.41688 D27 -2.53224 -0.00040 0.01451 -0.01934 -0.00394 -2.53619 D28 -0.38831 -0.00031 0.01726 -0.01471 0.00265 -0.38566 D29 1.59399 -0.00019 0.01706 -0.01291 0.00473 1.59872 D30 0.18301 0.00036 0.04348 0.06537 0.10910 0.29211 D31 2.31911 0.00033 0.04885 0.06393 0.11252 2.43163 D32 -1.96619 0.00018 0.04890 0.05991 0.10934 -1.85685 D33 -1.96325 0.00035 0.04117 0.06385 0.10560 -1.85765 D34 0.17285 0.00032 0.04654 0.06241 0.10902 0.28186 D35 2.17074 0.00017 0.04659 0.05839 0.10584 2.27657 D36 2.34125 0.00000 0.04476 0.05715 0.10199 2.44324 D37 -1.80584 -0.00003 0.05013 0.05572 0.10541 -1.70043 D38 0.19205 -0.00018 0.05018 0.05170 0.10224 0.29429 D39 0.57848 -0.00001 -0.04539 -0.07368 -0.11885 0.45963 D40 -1.51310 0.00004 -0.04601 -0.07791 -0.12320 -1.63630 D41 2.73731 -0.00003 -0.04322 -0.07469 -0.11780 2.61952 D42 -1.55327 -0.00001 -0.04918 -0.07095 -0.11973 -1.67301 D43 2.63833 0.00003 -0.04980 -0.07518 -0.12408 2.51425 D44 0.60556 -0.00004 -0.04701 -0.07196 -0.11868 0.48688 D45 2.73321 0.00001 -0.04945 -0.06954 -0.11933 2.61388 D46 0.64162 0.00005 -0.05007 -0.07378 -0.12368 0.51794 D47 -1.39115 -0.00002 -0.04728 -0.07056 -0.11828 -1.50943 D48 -2.04119 0.00115 -0.01031 0.02214 0.01190 -2.02928 D49 0.08064 0.00092 -0.01371 0.01918 0.00553 0.08616 D50 2.14287 0.00121 -0.01403 0.01817 0.00424 2.14712 D51 0.86646 -0.00016 -0.00516 -0.00405 -0.00923 0.85723 D52 2.98828 -0.00040 -0.00856 -0.00701 -0.01560 2.97268 D53 -1.23267 -0.00011 -0.00888 -0.00801 -0.01689 -1.24955 D54 2.02344 0.00065 0.01164 -0.01557 -0.00379 2.01965 D55 -1.69616 -0.00019 0.01721 -0.02073 -0.00353 -1.69969 D56 -0.95083 -0.00008 0.00814 0.00351 0.01172 -0.93911 D57 1.61276 -0.00091 0.01371 -0.00164 0.01198 1.62474 D58 -0.86089 0.00119 -0.00256 0.00595 0.00350 -0.85739 D59 1.25934 0.00061 -0.00504 0.00733 0.00234 1.26168 D60 -2.99844 0.00054 -0.00464 0.00526 0.00065 -2.99779 D61 -3.00309 0.00099 -0.00078 0.01059 0.00989 -2.99320 D62 -0.88286 0.00040 -0.00325 0.01197 0.00873 -0.87413 D63 1.14254 0.00033 -0.00286 0.00990 0.00704 1.14959 D64 1.23659 0.00059 -0.00139 0.01061 0.00928 1.24587 D65 -2.92636 0.00001 -0.00387 0.01199 0.00812 -2.91824 D66 -0.90096 -0.00006 -0.00347 0.00991 0.00644 -0.89452 D67 0.97224 0.00025 0.00292 -0.00577 -0.00287 0.96937 D68 3.10261 -0.00012 0.00322 -0.00355 -0.00038 3.10223 D69 -1.15172 -0.00001 0.00284 -0.00309 -0.00028 -1.15200 D70 -1.14494 0.00040 0.00450 -0.00499 -0.00047 -1.14541 D71 0.98544 0.00003 0.00480 -0.00277 0.00202 0.98746 D72 3.01430 0.00014 0.00442 -0.00232 0.00212 3.01641 D73 3.10880 0.00046 0.00535 -0.00541 -0.00004 3.10876 D74 -1.04401 0.00008 0.00564 -0.00319 0.00245 -1.04156 D75 0.98484 0.00020 0.00526 -0.00273 0.00255 0.98740 D76 -0.97151 -0.00022 0.00436 0.00504 0.00934 -0.96217 D77 1.13570 -0.00032 0.00830 0.00364 0.01189 1.14759 D78 -3.11342 -0.00018 0.00730 0.00538 0.01263 -3.10079 D79 -3.10153 0.00004 0.00440 0.00198 0.00638 -3.09516 D80 -0.99433 -0.00006 0.00835 0.00058 0.00893 -0.98540 D81 1.03974 0.00007 0.00735 0.00232 0.00967 1.04940 D82 1.15550 -0.00002 0.00430 0.00415 0.00842 1.16392 D83 -3.02048 -0.00011 0.00825 0.00275 0.01097 -3.00951 D84 -0.98642 0.00002 0.00724 0.00449 0.01171 -0.97471 D85 0.92842 -0.00101 -0.00647 -0.00490 -0.01150 0.91692 D86 -1.63807 -0.00022 -0.01084 -0.00049 -0.01140 -1.64947 D87 -1.16950 -0.00071 -0.01062 -0.00548 -0.01617 -1.18567 D88 2.54719 0.00009 -0.01499 -0.00107 -0.01607 2.53112 D89 3.05304 -0.00066 -0.01150 -0.00454 -0.01613 3.03691 D90 0.48654 0.00013 -0.01587 -0.00013 -0.01603 0.47051 Item Value Threshold Converged? Maximum Force 0.003112 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.313640 0.001800 NO RMS Displacement 0.056901 0.001200 NO Predicted change in Energy=-3.569775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795166 -0.114007 -1.963009 2 6 0 0.435172 1.105131 -1.168459 3 6 0 1.497509 2.080502 -0.837815 4 6 0 2.909371 1.514236 -1.109034 5 6 0 3.110617 -0.020607 -1.117602 6 6 0 1.845343 -0.898626 -1.249695 7 1 0 3.252277 1.909285 -2.086268 8 1 0 3.796500 -0.265808 -1.951015 9 1 0 1.485623 -1.183508 -0.237408 10 6 0 -0.833060 0.893833 -0.779720 11 6 0 -1.756441 1.497709 0.213817 12 6 0 -2.096292 0.417746 1.266517 13 6 0 -2.527169 -0.921313 0.638450 14 6 0 -1.474159 -1.481907 -0.347905 15 6 0 -1.195389 -0.432538 -1.374598 16 1 0 -1.310678 2.380727 0.707808 17 1 0 -1.206593 0.250665 1.905239 18 1 0 -2.716543 -1.660986 1.437307 19 1 0 -0.548146 -1.749373 0.198556 20 1 0 0.794369 -0.079463 -3.039147 21 1 0 2.079695 -1.847935 -1.761862 22 1 0 3.641893 -0.316130 -0.192408 23 1 0 3.601243 1.941148 -0.356224 24 1 0 1.413222 2.394867 0.221345 25 1 0 -1.740491 -0.459520 -2.304522 26 1 0 -1.841391 -2.419000 -0.805323 27 1 0 -3.487185 -0.787873 0.104844 28 1 0 -2.894439 0.789516 1.933670 29 1 0 -2.678217 1.853347 -0.288332 30 1 0 1.353545 3.006475 -1.438486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499067 0.000000 3 C 2.564218 1.479606 0.000000 4 C 2.801840 2.508498 1.545177 0.000000 5 C 2.466729 2.903081 2.663655 1.548003 0.000000 6 C 1.492420 2.451576 3.027514 2.640803 1.545731 7 H 3.185324 3.070035 2.160361 1.108438 2.163993 8 H 3.005195 3.713542 3.468393 2.159742 1.106860 9 H 2.144357 2.684804 3.318794 3.172477 2.183503 10 C 2.251008 1.343196 2.615934 3.807773 4.062383 11 C 3.721142 2.620681 3.468972 4.849743 5.269365 12 C 4.367280 3.579094 4.484237 5.648203 5.743525 13 C 4.296190 4.018315 5.233381 6.208185 5.973242 14 C 3.103152 3.318376 4.664931 5.363910 4.873192 15 C 2.100000 2.250700 3.722258 4.550770 4.333293 16 H 4.218002 2.862781 3.219472 4.675525 5.352231 17 H 4.370740 3.587913 4.264366 5.255817 5.277258 18 H 5.127124 4.937077 6.077265 6.943831 6.570707 19 H 3.025108 3.314187 4.463935 4.931061 4.255285 20 H 1.076692 2.243158 3.163181 3.276957 3.010117 21 H 2.167252 3.431790 4.077428 3.524023 2.194766 22 H 3.358532 3.640840 3.280058 2.174173 1.107055 23 H 3.831382 3.373820 2.162649 1.108000 2.160762 24 H 3.383466 2.133438 1.108039 2.187209 3.241673 25 H 2.581776 2.910718 4.368934 5.190965 5.013449 26 H 3.688450 4.211187 5.603108 6.175137 5.511096 27 H 4.802983 4.537582 5.827809 6.905732 6.753818 28 H 5.441843 4.561702 5.351353 6.592987 6.784339 29 H 4.328905 3.320789 4.217845 5.657711 6.140846 30 H 3.213148 2.128716 1.113084 2.180805 3.514753 6 7 8 9 10 6 C 0.000000 7 H 3.250182 0.000000 8 H 2.167792 2.246219 0.000000 9 H 1.111432 4.013068 3.019732 0.000000 10 C 3.256936 4.407741 4.914217 3.160022 0.000000 11 C 4.566961 5.526937 6.215436 4.231253 1.484727 12 C 4.858050 6.486374 6.748686 4.201895 2.451428 13 C 4.762821 6.988445 6.864678 4.115625 2.859364 14 C 3.488917 6.071349 5.641694 2.976838 2.498322 15 C 3.078781 5.076646 5.027825 3.007488 1.498140 16 H 4.954437 5.371189 6.336936 4.627797 2.156783 17 H 4.537487 6.210045 6.337853 3.727709 2.786072 18 H 5.349017 7.796744 7.473084 4.548720 3.871669 19 H 2.924037 5.748862 5.069278 2.155570 2.832797 20 H 2.231080 3.302181 3.198679 3.089740 2.949719 21 H 1.103822 3.949289 2.342291 1.765883 4.118985 22 H 2.164428 2.948046 1.766108 2.324623 4.672703 23 H 3.456268 1.765176 2.729860 3.775373 4.575944 24 H 3.632876 2.990483 4.180713 3.608389 2.881148 25 H 3.763467 5.530515 5.551645 3.899350 2.231595 26 H 4.012606 6.805902 6.142855 3.594160 3.462982 27 H 5.502990 7.582610 7.586250 5.000248 3.264195 28 H 5.953921 7.429394 7.808531 5.271750 3.409201 29 H 5.381466 6.197294 7.012653 5.153896 2.136992 30 H 3.940472 2.286619 4.115647 4.360733 3.111024 11 12 13 14 15 11 C 0.000000 12 C 1.545961 0.000000 13 C 2.574101 1.540519 0.000000 14 C 3.045213 2.569453 1.547899 0.000000 15 C 2.561971 2.917207 2.462702 1.494318 0.000000 16 H 1.105646 2.186925 3.519677 4.007642 3.502023 17 H 2.172178 1.107903 2.173064 2.854831 3.350257 18 H 3.520806 2.176007 1.105057 2.182331 3.424880 19 H 3.464642 2.869443 2.189914 1.107998 2.151230 20 H 4.424464 5.209787 5.026535 3.788912 2.618115 21 H 5.460089 5.634116 5.276677 3.842282 3.588802 22 H 5.709381 5.966055 6.254110 5.249496 4.981006 23 H 5.406141 6.116858 6.836702 6.121853 5.447858 24 H 3.294193 4.161500 5.166982 4.867278 4.164866 25 H 3.189518 3.694388 3.081104 2.223636 1.078250 26 H 4.048020 3.522020 2.190397 1.105546 2.165045 27 H 2.869013 2.176599 1.106424 2.176910 2.750880 28 H 2.180475 1.104692 2.177020 3.518827 3.914693 29 H 1.108289 2.194799 2.929245 3.546438 2.933262 30 H 3.831252 5.091163 5.899247 5.415796 4.281117 16 17 18 19 20 16 H 0.000000 17 H 2.445780 0.000000 18 H 4.340976 2.480589 0.000000 19 H 4.230664 2.710438 2.498852 0.000000 20 H 4.952114 5.344136 5.904775 3.882483 0.000000 21 H 5.956130 5.352704 5.768321 3.280015 2.531998 22 H 5.710638 5.313115 6.700322 4.445612 4.033402 23 H 5.045034 5.575593 7.490430 5.580784 4.377155 24 H 2.767034 3.781075 5.914682 4.584998 4.139577 25 H 4.162436 4.302499 4.049381 3.057909 2.666390 26 H 5.060494 3.857101 2.523860 1.768800 4.172605 27 H 3.891115 3.085626 1.769654 3.093738 5.358940 28 H 2.557927 1.772003 2.506588 3.868032 6.252307 29 H 1.772171 3.089664 3.915334 4.213532 4.833383 30 H 3.477963 5.032822 6.827957 5.377214 3.521051 21 22 23 24 25 21 H 0.000000 22 H 2.692596 0.000000 23 H 4.318341 2.263579 0.000000 24 H 4.730609 3.533790 2.308005 0.000000 25 H 4.100732 5.783740 6.171968 4.947063 0.000000 26 H 4.076272 5.904585 6.988193 5.900836 2.469279 27 H 5.966446 7.150850 7.609596 5.844433 2.993960 28 H 6.734620 6.961774 6.983105 4.905624 4.566613 29 H 6.205522 6.682785 6.280441 4.158471 3.208380 30 H 4.919061 4.222434 2.712630 1.769933 4.726119 26 27 28 29 30 26 H 0.000000 27 H 2.489501 0.000000 28 H 4.348054 2.486787 0.000000 29 H 4.384120 2.790173 2.473011 0.000000 30 H 6.328055 6.341263 5.859327 4.348294 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028353 -0.821315 0.875807 2 6 0 -0.661441 0.597876 0.562000 3 6 0 -1.719620 1.522592 0.098975 4 6 0 -3.012970 0.773755 -0.293533 5 6 0 -2.919293 -0.715707 -0.704681 6 6 0 -1.626372 -1.473495 -0.326005 7 1 0 -3.721108 0.849901 0.555806 8 1 0 -3.780825 -1.244488 -0.253802 9 1 0 -0.911584 -1.433008 -1.176133 10 6 0 0.680249 0.621855 0.620905 11 6 0 1.747903 1.560182 0.191873 12 6 0 2.604055 0.849380 -0.881327 13 6 0 3.046994 -0.564479 -0.459416 14 6 0 1.853428 -1.471570 -0.073960 15 6 0 1.068026 -0.777133 0.990882 16 1 0 1.331775 2.499403 -0.216974 17 1 0 2.016779 0.782398 -1.818380 18 1 0 3.618389 -1.033898 -1.280577 19 1 0 1.221041 -1.663439 -0.963304 20 1 0 -1.383224 -1.085108 1.857513 21 1 0 -1.834862 -2.544881 -0.161422 22 1 0 -3.057393 -0.792928 -1.800371 23 1 0 -3.489278 1.325007 -1.128348 24 1 0 -1.355695 2.123442 -0.757930 25 1 0 1.276914 -1.008431 2.023107 26 1 0 2.218546 -2.459787 0.261224 27 1 0 3.739824 -0.494087 0.400355 28 1 0 3.492428 1.463886 -1.112670 29 1 0 2.374473 1.848226 1.059481 30 1 0 -1.951827 2.256145 0.903298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7981894 0.6467301 0.5526336 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 413.9058655779 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003605 0.000914 -0.003055 Ang= 0.55 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) = 0.657290890811E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.065373753 -0.010261280 0.020185705 2 6 0.000298770 0.000190616 -0.001421538 3 6 0.000140657 0.001035307 -0.000799372 4 6 0.001071192 0.000119408 -0.000213494 5 6 -0.000293974 0.000478092 0.001771530 6 6 -0.000361719 0.000122762 -0.000716793 7 1 -0.000545491 -0.000595758 -0.000291141 8 1 0.000229470 -0.000127248 -0.000121608 9 1 -0.000138048 -0.000212913 -0.000267763 10 6 -0.000263692 0.000767846 0.001612456 11 6 0.000354185 0.000320003 -0.000295714 12 6 0.000095145 -0.000516053 -0.000007911 13 6 0.000711521 0.000138373 -0.000084095 14 6 -0.001323091 -0.000271838 0.000593493 15 6 0.065095977 0.009440817 -0.021329976 16 1 0.000087045 0.000192097 -0.000231280 17 1 -0.000219680 -0.000013695 -0.000050861 18 1 0.000178076 0.000058132 -0.000054316 19 1 0.000417159 0.000106991 0.000323449 20 1 -0.000501699 -0.000657348 0.000491842 21 1 0.000531171 0.000316062 -0.000594441 22 1 -0.000351447 0.000097527 -0.000032167 23 1 -0.000020518 0.000402133 -0.000433019 24 1 -0.000333636 -0.000577975 0.000495633 25 1 -0.000026976 -0.000175971 0.000099720 26 1 0.000186236 0.000303178 0.000029220 27 1 -0.000074017 0.000147271 -0.000017825 28 1 -0.000092819 -0.000026619 -0.000068627 29 1 -0.000115685 -0.000234022 0.000268002 30 1 0.000639641 -0.000565892 0.001160889 ------------------------------------------------------------------- Cartesian Forces: Max 0.065373753 RMS 0.010322855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062361332 RMS 0.004861035 Search for a local minimum. Step number 10 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 9 10 DE= -4.65D-04 DEPred=-3.57D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-01 DXNew= 4.7655D+00 1.5897D+00 Trust test= 1.30D+00 RLast= 5.30D-01 DXMaxT set to 2.83D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00464 0.00789 0.00803 0.01334 Eigenvalues --- 0.01463 0.01623 0.01856 0.02150 0.02590 Eigenvalues --- 0.02724 0.03031 0.03367 0.03655 0.04156 Eigenvalues --- 0.04327 0.04704 0.04730 0.04942 0.05014 Eigenvalues --- 0.05212 0.05398 0.06048 0.06109 0.06188 Eigenvalues --- 0.06378 0.07551 0.07962 0.08084 0.08288 Eigenvalues --- 0.08367 0.08805 0.08986 0.09030 0.09072 Eigenvalues --- 0.09376 0.09687 0.09840 0.09903 0.11079 Eigenvalues --- 0.11658 0.12270 0.12826 0.13364 0.13719 Eigenvalues --- 0.16155 0.17215 0.18373 0.18875 0.21693 Eigenvalues --- 0.22045 0.24371 0.27035 0.27289 0.27467 Eigenvalues --- 0.27892 0.28814 0.28878 0.32081 0.32199 Eigenvalues --- 0.32688 0.32808 0.32845 0.32914 0.32935 Eigenvalues --- 0.32959 0.32990 0.33058 0.33083 0.33093 Eigenvalues --- 0.33163 0.33219 0.33260 0.33354 0.33929 Eigenvalues --- 0.35278 0.35692 0.36751 0.37032 0.42395 Eigenvalues --- 0.46624 0.502341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.05798377D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.74948 0.00000 0.00376 0.24676 Iteration 1 RMS(Cart)= 0.12966817 RMS(Int)= 0.08024106 Iteration 2 RMS(Cart)= 0.07004933 RMS(Int)= 0.01634603 Iteration 3 RMS(Cart)= 0.01519536 RMS(Int)= 0.00395538 Iteration 4 RMS(Cart)= 0.00034750 RMS(Int)= 0.00394042 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00394042 Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83283 -0.00279 -0.00078 -0.00476 -0.00297 2.82986 R2 2.82027 -0.00077 0.00089 -0.00467 -0.00326 2.81700 R3 3.96843 -0.06236 0.00000 0.00000 0.00000 3.96843 R4 2.03465 -0.00051 -0.00171 0.00275 0.00104 2.03570 R5 2.79605 -0.00003 0.00524 -0.00495 0.00529 2.80134 R6 2.53827 -0.00620 0.00000 0.00000 0.00000 2.53827 R7 2.91996 0.00027 -0.00193 0.00835 0.00732 2.92728 R8 2.09389 0.00034 0.00407 -0.00998 -0.00591 2.08798 R9 2.10342 -0.00118 -0.00542 0.00389 -0.00153 2.10190 R10 2.92530 0.00043 -0.00019 -0.01079 -0.01506 2.91024 R11 2.09464 -0.00012 0.00042 -0.00795 -0.00753 2.08712 R12 2.09382 -0.00015 -0.00113 0.00406 0.00292 2.09674 R13 2.92101 0.00071 0.00010 0.00901 0.00450 2.92550 R14 2.09166 0.00026 0.00187 -0.00263 -0.00076 2.09090 R15 2.09203 -0.00022 -0.00156 0.00335 0.00179 2.09382 R16 2.10030 -0.00014 -0.00175 -0.00216 -0.00392 2.09639 R17 2.08592 0.00012 -0.00020 0.00440 0.00421 2.09013 R18 2.80573 -0.00115 -0.00081 -0.00255 -0.00329 2.80244 R19 2.83107 -0.00064 0.00573 -0.00509 0.00069 2.83176 R20 2.92144 0.00013 0.00157 -0.00261 -0.00101 2.92043 R21 2.08937 0.00009 -0.00060 0.00621 0.00561 2.09498 R22 2.09436 -0.00010 0.00026 -0.00607 -0.00581 2.08855 R23 2.91116 0.00007 0.00166 -0.00824 -0.00663 2.90453 R24 2.09363 -0.00020 -0.00089 0.00470 0.00381 2.09744 R25 2.08757 0.00002 0.00046 -0.00142 -0.00095 2.08661 R26 2.92511 0.00021 -0.00073 0.00231 0.00150 2.92661 R27 2.08826 -0.00011 0.00030 -0.00203 -0.00173 2.08652 R28 2.09084 0.00009 0.00043 0.00100 0.00143 2.09227 R29 2.82385 0.00038 0.00142 -0.00055 0.00083 2.82469 R30 2.09381 0.00048 0.00118 -0.00110 0.00008 2.09389 R31 2.08918 -0.00033 -0.00150 -0.00035 -0.00185 2.08733 R32 2.03760 -0.00007 -0.00196 0.00889 0.00692 2.04452 A1 1.92113 -0.00123 0.00020 0.03064 0.01974 1.94087 A2 2.09843 0.00030 -0.00113 0.00836 0.01158 2.11000 A3 2.08875 0.00032 0.00223 -0.01961 -0.01444 2.07430 A4 2.07389 0.00346 0.00482 -0.02573 -0.02333 2.05055 A5 1.82576 -0.01027 -0.00063 0.00942 0.00992 1.83568 A6 2.37020 0.00683 -0.00996 0.03002 0.02093 2.39113 A7 1.95544 -0.00167 0.00828 -0.03804 -0.03746 1.91799 A8 1.92412 0.00042 -0.01457 0.04075 0.02628 1.95041 A9 1.91234 0.00071 0.01132 -0.02217 -0.00609 1.90624 A10 1.91906 0.00037 -0.00519 0.01677 0.01508 1.93414 A11 1.90533 0.00048 0.00017 0.00174 0.00309 1.90841 A12 1.84417 -0.00021 -0.00098 0.00293 0.00074 1.84491 A13 2.07501 -0.00080 -0.00393 -0.02602 -0.04670 2.02830 A14 1.88263 0.00025 0.00176 0.00454 0.01165 1.89429 A15 1.88609 0.00012 -0.00219 0.00487 0.00721 1.89331 A16 1.88417 0.00029 -0.00318 0.02680 0.02659 1.91076 A17 1.88032 0.00023 0.00771 -0.01564 -0.00105 1.87927 A18 1.84265 -0.00002 0.00021 0.00932 0.00711 1.84975 A19 2.04570 0.00068 -0.00805 0.02828 -0.00755 2.03815 A20 1.88007 -0.00006 0.00186 -0.01269 -0.00191 1.87817 A21 1.89910 -0.00032 0.00464 -0.01119 0.00146 1.90056 A22 1.89342 -0.00030 -0.00318 0.00378 0.00909 1.90251 A23 1.88874 -0.00019 0.00692 -0.01527 -0.00009 1.88864 A24 1.84704 0.00014 -0.00192 0.00551 -0.00037 1.84667 A25 1.89464 0.00027 -0.01158 0.06226 0.02753 1.92217 A26 1.92019 0.00001 0.00295 -0.01448 -0.00436 1.91583 A27 1.96034 -0.00019 0.00321 -0.01866 -0.00850 1.95184 A28 1.90996 -0.00048 0.00249 -0.00948 -0.00179 1.90816 A29 1.93305 0.00016 0.00084 -0.01585 -0.00693 1.92611 A30 1.84510 0.00021 0.00249 -0.00657 -0.00738 1.83773 A31 2.37013 0.00668 0.00175 -0.01462 -0.01329 2.35684 A32 1.82628 -0.00991 -0.00034 -0.00893 -0.00987 1.81640 A33 2.06621 0.00329 -0.00167 0.01419 0.01240 2.07861 A34 1.88415 -0.00173 -0.00142 0.00044 -0.00082 1.88334 A35 1.95311 0.00094 0.00099 -0.01067 -0.00981 1.94330 A36 1.92259 0.00014 0.00040 0.00871 0.00913 1.93171 A37 1.92016 0.00039 0.00418 -0.00909 -0.00498 1.91519 A38 1.92821 0.00054 -0.00444 0.01103 0.00648 1.93469 A39 1.85613 -0.00023 0.00020 -0.00016 0.00008 1.85621 A40 1.97261 0.00060 -0.00105 0.00451 0.00340 1.97600 A41 1.89799 0.00007 0.00155 -0.00486 -0.00329 1.89470 A42 1.91237 -0.00037 -0.00126 0.00209 0.00086 1.91323 A43 1.90558 -0.00074 0.00160 -0.00186 -0.00019 1.90539 A44 1.91417 0.00031 -0.00083 -0.00063 -0.00148 1.91269 A45 1.85749 0.00010 0.00007 0.00045 0.00051 1.85800 A46 1.96527 -0.00013 0.00055 0.00573 0.00635 1.97163 A47 1.91242 -0.00017 -0.00040 0.00066 0.00029 1.91272 A48 1.91185 0.00017 -0.00080 -0.00005 -0.00092 1.91092 A49 1.91221 -0.00017 -0.00076 -0.00125 -0.00205 1.91016 A50 1.90353 0.00028 0.00104 -0.00659 -0.00557 1.89796 A51 1.85530 0.00004 0.00038 0.00121 0.00159 1.85689 A52 1.88641 0.00038 -0.00048 0.00454 0.00401 1.89042 A53 1.91952 -0.00062 -0.00325 0.00636 0.00321 1.92273 A54 1.92267 0.00043 0.00444 -0.00992 -0.00553 1.91714 A55 1.93100 0.00009 -0.00116 -0.00315 -0.00433 1.92666 A56 1.95297 -0.00042 -0.00018 -0.00007 -0.00016 1.95281 A57 1.85153 0.00012 0.00056 0.00217 0.00272 1.85424 A58 1.97580 -0.00181 -0.01217 0.02512 0.01296 1.98877 A59 2.07931 0.00076 0.00561 -0.01028 -0.00455 2.07476 A60 2.07221 0.00047 0.00199 -0.00732 -0.00531 2.06691 D1 1.01961 -0.00052 -0.06369 0.18027 0.11114 1.13074 D2 -1.97423 -0.00118 -0.03829 0.10156 0.05963 -1.91460 D3 -1.51791 0.00034 -0.06653 0.15716 0.08929 -1.42861 D4 1.77144 -0.00032 -0.04113 0.07844 0.03779 1.80923 D5 -1.07974 0.00153 -0.02658 0.25571 0.23287 -0.84687 D6 1.00981 0.00111 -0.02886 0.27360 0.24509 1.25490 D7 3.05998 0.00126 -0.02166 0.24432 0.22794 -2.99527 D8 1.46161 0.00066 -0.02506 0.28962 0.26419 1.72580 D9 -2.73202 0.00025 -0.02735 0.30750 0.27641 -2.45561 D10 -0.68186 0.00039 -0.02014 0.27822 0.25926 -0.42260 D11 -0.22610 0.00020 0.07012 -0.22960 -0.15737 -0.38347 D12 -2.36935 0.00060 0.08154 -0.25387 -0.16881 -2.53816 D13 1.89134 0.00019 0.08493 -0.26790 -0.18133 1.71001 D14 2.70969 -0.00090 0.03761 -0.12513 -0.08799 2.62170 D15 0.56644 -0.00050 0.04903 -0.14940 -0.09944 0.46701 D16 -1.45605 -0.00091 0.05242 -0.16343 -0.11196 -1.56801 D17 2.89358 0.00014 0.02194 -0.08373 -0.06253 2.83105 D18 -0.01651 0.00006 0.02365 -0.03409 -0.01171 -0.02822 D19 -0.06192 0.00027 0.05027 -0.17482 -0.12328 -0.18520 D20 -2.97202 0.00019 0.05198 -0.12517 -0.07246 -3.04448 D21 -0.41472 -0.00036 0.00475 -0.10046 -0.09010 -0.50481 D22 1.73581 -0.00033 -0.00094 -0.07936 -0.07896 1.65685 D23 -2.56300 -0.00017 -0.00091 -0.06385 -0.06103 -2.62403 D24 1.73140 -0.00072 -0.01197 -0.06256 -0.07203 1.65938 D25 -2.40125 -0.00069 -0.01765 -0.04147 -0.06089 -2.46214 D26 -0.41688 -0.00053 -0.01763 -0.02595 -0.04296 -0.45984 D27 -2.53619 -0.00049 -0.01588 -0.04869 -0.06078 -2.59696 D28 -0.38566 -0.00046 -0.02157 -0.02759 -0.04964 -0.43530 D29 1.59872 -0.00030 -0.02154 -0.01208 -0.03171 1.56700 D30 0.29211 0.00019 -0.09012 0.52681 0.43454 0.72665 D31 2.43163 0.00023 -0.09834 0.54152 0.43971 2.87134 D32 -1.85685 0.00020 -0.09722 0.53575 0.43903 -1.41782 D33 -1.85765 0.00018 -0.08694 0.51673 0.43118 -1.42648 D34 0.28186 0.00023 -0.09516 0.53144 0.43635 0.71822 D35 2.27657 0.00020 -0.09404 0.52567 0.43567 2.71224 D36 2.44324 -0.00005 -0.08939 0.50049 0.41006 2.85330 D37 -1.70043 -0.00001 -0.09761 0.51520 0.41523 -1.28519 D38 0.29429 -0.00003 -0.09649 0.50943 0.41454 0.70883 D39 0.45963 0.00007 0.09688 -0.57167 -0.47411 -0.01448 D40 -1.63630 0.00019 0.09878 -0.58596 -0.48456 -2.12086 D41 2.61952 0.00012 0.09373 -0.56315 -0.47061 2.14890 D42 -1.67301 -0.00010 0.10246 -0.57815 -0.47353 -2.14654 D43 2.51425 0.00001 0.10435 -0.59244 -0.48398 2.03027 D44 0.48688 -0.00005 0.09930 -0.56964 -0.47003 0.01684 D45 2.61388 -0.00001 0.10282 -0.57867 -0.47774 2.13614 D46 0.51794 0.00010 0.10472 -0.59296 -0.48819 0.02976 D47 -1.50943 0.00004 0.09967 -0.57015 -0.47424 -1.98366 D48 -2.02928 0.00092 0.01456 0.02269 0.03727 -1.99201 D49 0.08616 0.00084 0.01945 0.00503 0.02455 0.11072 D50 2.14712 0.00124 0.02059 0.00378 0.02435 2.17147 D51 0.85723 -0.00013 0.01288 -0.03484 -0.02205 0.83518 D52 2.97268 -0.00021 0.01777 -0.05250 -0.03477 2.93791 D53 -1.24955 0.00019 0.01891 -0.05375 -0.03497 -1.28452 D54 2.01965 0.00118 -0.02126 0.01659 -0.00496 2.01469 D55 -1.69969 0.00032 -0.02833 0.02724 -0.00125 -1.70093 D56 -0.93911 0.00018 -0.02043 0.05973 0.03945 -0.89966 D57 1.62474 -0.00068 -0.02749 0.07038 0.04316 1.66790 D58 -0.85739 0.00108 0.00290 -0.00084 0.00195 -0.85544 D59 1.26168 0.00058 0.00533 -0.00366 0.00162 1.26330 D60 -2.99779 0.00054 0.00559 -0.00469 0.00086 -2.99693 D61 -2.99320 0.00079 -0.00001 0.01759 0.01749 -2.97571 D62 -0.87413 0.00029 0.00243 0.01476 0.01716 -0.85697 D63 1.14959 0.00025 0.00268 0.01373 0.01640 1.16599 D64 1.24587 0.00050 -0.00006 0.01667 0.01654 1.26242 D65 -2.91824 0.00000 0.00237 0.01384 0.01621 -2.90203 D66 -0.89452 -0.00004 0.00263 0.01281 0.01545 -0.87907 D67 0.96937 0.00032 -0.00559 0.00800 0.00242 0.97178 D68 3.10223 -0.00011 -0.00648 0.01078 0.00435 3.10659 D69 -1.15200 -0.00006 -0.00672 0.01259 0.00591 -1.14609 D70 -1.14541 0.00036 -0.00800 0.01251 0.00449 -1.14093 D71 0.98746 -0.00007 -0.00889 0.01529 0.00642 0.99388 D72 3.01641 -0.00002 -0.00912 0.01710 0.00798 3.02439 D73 3.10876 0.00049 -0.00853 0.01338 0.00481 3.11357 D74 -1.04156 0.00005 -0.00942 0.01616 0.00675 -1.03481 D75 0.98740 0.00011 -0.00965 0.01797 0.00831 0.99570 D76 -0.96217 -0.00043 -0.00725 0.02622 0.01908 -0.94309 D77 1.14759 -0.00045 -0.01085 0.02898 0.01821 1.16579 D78 -3.10079 -0.00042 -0.00950 0.02955 0.02014 -3.08066 D79 -3.09516 0.00001 -0.00655 0.02235 0.01584 -3.07932 D80 -0.98540 -0.00002 -0.01016 0.02512 0.01496 -0.97044 D81 1.04940 0.00001 -0.00881 0.02568 0.01689 1.06630 D82 1.16392 -0.00010 -0.00717 0.02531 0.01819 1.18210 D83 -3.00951 -0.00013 -0.01077 0.02808 0.01731 -2.99220 D84 -0.97471 -0.00010 -0.00943 0.02864 0.01924 -0.95547 D85 0.91692 -0.00108 0.01523 -0.05471 -0.03937 0.87755 D86 -1.64947 -0.00033 0.02081 -0.06419 -0.04330 -1.69278 D87 -1.18567 -0.00061 0.02018 -0.06347 -0.04322 -1.22888 D88 2.53112 0.00014 0.02576 -0.07295 -0.04714 2.48397 D89 3.03691 -0.00055 0.02034 -0.06409 -0.04368 2.99323 D90 0.47051 0.00020 0.02592 -0.07356 -0.04761 0.42290 Item Value Threshold Converged? Maximum Force 0.001525 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 1.292376 0.001800 NO RMS Displacement 0.195129 0.001200 NO Predicted change in Energy=-4.054821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769066 -0.057454 -2.031376 2 6 0 0.415409 1.147224 -1.215180 3 6 0 1.482723 2.147121 -0.973168 4 6 0 2.873032 1.486968 -1.148648 5 6 0 2.955240 -0.018956 -0.836984 6 6 0 1.784568 -0.899700 -1.337443 7 1 0 3.220235 1.668852 -2.181213 8 1 0 3.901308 -0.398677 -1.267120 9 1 0 1.317361 -1.415149 -0.473319 10 6 0 -0.840270 0.928556 -0.791353 11 6 0 -1.698689 1.489178 0.280129 12 6 0 -1.970767 0.366817 1.307077 13 6 0 -2.436035 -0.947186 0.659528 14 6 0 -1.449267 -1.476085 -0.410521 15 6 0 -1.208345 -0.387520 -1.406156 16 1 0 -1.207637 2.346168 0.783577 17 1 0 -1.039584 0.180329 1.881568 18 1 0 -2.577640 -1.714891 1.440362 19 1 0 -0.496592 -1.781180 0.066008 20 1 0 0.778352 -0.013081 -3.107666 21 1 0 2.163215 -1.708650 -1.989797 22 1 0 3.046310 -0.154090 0.258972 23 1 0 3.595663 2.007821 -0.487127 24 1 0 1.391130 2.610090 0.025879 25 1 0 -1.780661 -0.393432 -2.324282 26 1 0 -1.862022 -2.384137 -0.885009 27 1 0 -3.425802 -0.795891 0.186960 28 1 0 -2.725844 0.707396 2.037212 29 1 0 -2.645000 1.875727 -0.140082 30 1 0 1.375895 2.980423 -1.702108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497497 0.000000 3 C 2.547403 1.482405 0.000000 4 C 2.755199 2.481887 1.549049 0.000000 5 C 2.491468 2.820239 2.622736 1.540032 0.000000 6 C 1.490693 2.465652 3.083331 2.629940 1.548110 7 H 3.001801 3.012036 2.169576 1.104456 2.173906 8 H 3.242138 3.813659 3.523783 2.151057 1.106458 9 H 2.138108 2.815960 3.600967 3.361319 2.182718 10 C 2.258282 1.343197 2.629498 3.772015 3.912258 11 C 3.718191 2.611953 3.482101 4.789785 5.018114 12 C 4.339580 3.558743 4.505063 5.545061 5.386220 13 C 4.278465 4.003975 5.253294 6.113983 5.671596 14 C 3.092036 3.317566 4.694759 5.292143 4.658839 15 C 2.100000 2.242429 3.722061 4.498628 4.218441 16 H 4.196274 2.840207 3.219287 4.596039 5.054659 17 H 4.317278 3.555523 4.287170 5.118406 4.836203 18 H 5.099069 4.919548 6.101378 6.831156 6.218944 19 H 2.995354 3.323965 4.519860 4.848768 3.979444 20 H 1.077244 2.249341 3.117482 3.236601 3.145612 21 H 2.161442 3.436695 4.045192 3.379844 2.193479 22 H 3.231234 3.284536 3.042786 2.168983 1.108004 23 H 3.826188 3.374122 2.172592 1.109546 2.154151 24 H 3.425647 2.152263 1.104910 2.199307 3.178499 25 H 2.588394 2.902835 4.350815 5.155082 4.978057 26 H 3.694622 4.214999 5.632707 6.121739 5.366787 27 H 4.802418 4.527317 5.839592 6.831589 6.509208 28 H 5.417822 4.543014 5.370962 6.488824 6.408065 29 H 4.355460 3.324554 4.219690 5.622901 5.952998 30 H 3.115342 2.126088 1.112275 2.185897 3.498434 6 7 8 9 10 6 C 0.000000 7 H 3.061135 0.000000 8 H 2.176364 2.360954 0.000000 9 H 1.109360 4.006107 2.887925 0.000000 10 C 3.245074 4.355164 4.946763 3.201480 0.000000 11 C 4.522871 5.503299 6.108842 4.254335 1.482988 12 C 4.764461 6.388267 6.457068 4.142101 2.448873 13 C 4.669436 6.848857 6.646408 3.948457 2.858308 14 C 3.413076 5.901714 5.524782 2.768012 2.509623 15 C 3.037199 4.943855 5.111557 2.881909 1.498505 16 H 4.897721 5.371665 6.151492 4.701374 2.150578 17 H 4.416371 6.071898 5.887436 3.694082 2.782818 18 H 5.235417 7.627638 7.144203 4.350064 3.871280 19 H 2.819640 5.546848 4.798965 1.927506 2.862840 20 H 2.220868 3.106446 3.645429 3.032509 2.978577 21 H 1.106047 3.544214 2.293307 1.761056 4.172775 22 H 2.167133 3.050880 1.766295 2.261810 4.169029 23 H 3.529417 1.767985 2.548145 4.111882 4.575464 24 H 3.785772 3.017086 4.126199 4.056747 2.911112 25 H 3.733766 5.411325 5.779480 3.750695 2.232008 26 H 3.963062 6.628438 6.107702 3.349164 3.467950 27 H 5.429782 7.473487 7.480552 4.828773 3.258188 28 H 5.857889 7.353594 7.487399 5.211091 3.406622 29 H 5.362624 6.213694 7.021202 5.161513 2.139705 30 H 3.918590 2.313298 4.240901 4.564472 3.154524 11 12 13 14 15 11 C 0.000000 12 C 1.545426 0.000000 13 C 2.573615 1.537010 0.000000 14 C 3.054831 2.572624 1.548693 0.000000 15 C 2.570212 2.917523 2.467285 1.494760 0.000000 16 H 1.108613 2.185005 3.517176 4.011717 3.502568 17 H 2.170740 1.109919 2.171347 2.857485 3.340668 18 H 3.519198 2.172457 1.104140 2.180830 3.426302 19 H 3.490864 2.885713 2.193001 1.108040 2.148523 20 H 4.457541 5.214588 5.039502 3.791735 2.642405 21 H 5.503906 5.680383 5.362076 3.949459 3.667894 22 H 5.021533 5.151789 5.553877 4.733508 4.574848 23 H 5.374741 6.074307 6.813829 6.131459 5.446170 24 H 3.296676 4.239822 5.263356 4.995511 4.218254 25 H 3.214638 3.714954 3.104719 2.223610 1.081913 26 H 4.048061 3.519206 2.186301 1.104565 2.164571 27 H 2.865858 2.173403 1.107181 2.174014 2.760779 28 H 2.180268 1.104189 2.172474 3.519749 3.918982 29 H 1.105215 2.196740 2.941407 3.568971 2.964659 30 H 3.950461 5.204447 5.961061 5.432329 4.255458 16 17 18 19 20 16 H 0.000000 17 H 2.434068 0.000000 18 H 4.335951 2.480350 0.000000 19 H 4.249176 2.727383 2.494795 0.000000 20 H 4.965076 5.313639 5.902829 3.850177 0.000000 21 H 5.957836 5.367834 5.851644 3.362465 2.458136 22 H 4.962113 4.408989 5.954880 3.903436 4.061744 23 H 4.980046 5.516880 7.462136 5.604377 4.346092 24 H 2.719807 3.905854 6.037993 4.779996 4.132267 25 H 4.182410 4.309011 4.068657 3.047649 2.703128 26 H 5.058476 3.860937 2.523360 1.769855 4.187323 27 H 3.892139 3.085245 1.770580 3.092846 5.398357 28 H 2.561665 1.773554 2.499134 3.879204 6.266437 29 H 1.772137 3.088495 3.923630 4.246304 4.908512 30 H 3.640817 5.149544 6.895761 5.413438 3.360613 21 22 23 24 25 21 H 0.000000 22 H 2.872886 0.000000 23 H 4.257004 2.352087 0.000000 24 H 4.828104 3.230270 2.342193 0.000000 25 H 4.170832 5.479975 6.168145 4.960308 0.000000 26 H 4.228401 5.511217 7.016689 6.029512 2.457851 27 H 6.067002 6.504254 7.590532 5.901652 3.028993 28 H 6.779158 6.100988 6.929996 4.961368 4.596501 29 H 6.275997 6.055609 6.251701 4.105749 3.266021 30 H 4.763407 4.057251 2.710996 1.767291 4.661957 26 27 28 29 30 26 H 0.000000 27 H 2.473267 0.000000 28 H 4.340868 2.484602 0.000000 29 H 4.394816 2.802526 2.472274 0.000000 30 H 6.319039 6.394171 5.997785 4.452850 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033488 -0.809131 0.939987 2 6 0 -0.687074 0.608198 0.602832 3 6 0 -1.796227 1.507479 0.204587 4 6 0 -2.996419 0.670707 -0.304242 5 6 0 -2.655549 -0.686558 -0.947156 6 6 0 -1.561994 -1.532970 -0.251191 7 1 0 -3.696910 0.514971 0.535330 8 1 0 -3.589993 -1.276853 -0.998306 9 1 0 -0.737804 -1.728717 -0.967483 10 6 0 0.654423 0.661669 0.644111 11 6 0 1.683877 1.594233 0.124686 12 6 0 2.508787 0.843469 -0.944995 13 6 0 2.994523 -0.537481 -0.476556 14 6 0 1.840880 -1.454029 0.000413 15 6 0 1.062064 -0.723146 1.046148 16 1 0 1.221463 2.496261 -0.324250 17 1 0 1.881897 0.720744 -1.852666 18 1 0 3.543896 -1.034098 -1.295510 19 1 0 1.186291 -1.719716 -0.853212 20 1 0 -1.409081 -1.069696 1.915430 21 1 0 -1.959144 -2.530037 0.016150 22 1 0 -2.346882 -0.518416 -1.997929 23 1 0 -3.549480 1.270308 -1.056368 24 1 0 -1.476004 2.239306 -0.558768 25 1 0 1.284543 -0.921035 2.086281 26 1 0 2.251502 -2.405522 0.382661 27 1 0 3.716507 -0.413046 0.353567 28 1 0 3.375403 1.458823 -1.244245 29 1 0 2.334412 1.952620 0.943137 30 1 0 -2.113431 2.109466 1.084444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7347562 0.6687353 0.5768019 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 415.4534321165 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.003915 0.005149 -0.009724 Ang= 1.34 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) = 0.638324993057E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.066372523 -0.012761398 0.020275521 2 6 0.001510598 0.004537546 -0.003667187 3 6 0.000429609 -0.000727925 -0.001145833 4 6 -0.000939298 0.003371240 0.002815798 5 6 0.001100203 -0.001133176 0.002413185 6 6 0.003014389 -0.000913416 -0.002434731 7 1 -0.000399656 -0.001153481 -0.001349679 8 1 0.000205916 -0.000866925 0.000099556 9 1 -0.000862285 -0.000890229 0.001550593 10 6 0.003004151 -0.002849912 0.002400341 11 6 0.001039444 0.001809022 0.000509505 12 6 0.001410042 0.000202527 0.000951451 13 6 0.000233773 -0.001120711 -0.001760818 14 6 -0.002277924 0.001849890 0.000960843 15 6 0.061118964 0.009906128 -0.023812791 16 1 -0.000777156 -0.000174814 -0.000562841 17 1 -0.000887688 0.000081704 -0.000291646 18 1 -0.000037186 -0.000326073 0.000321369 19 1 0.001462196 0.000007210 0.000638400 20 1 -0.001609771 0.000533616 0.000780191 21 1 -0.000089059 0.000913092 -0.000464404 22 1 -0.000576691 0.000670761 -0.000235748 23 1 -0.000247113 0.000471321 -0.001374725 24 1 -0.000428214 -0.001361181 0.000935028 25 1 0.001362679 -0.000018134 0.001291937 26 1 0.000345044 -0.000229069 -0.000309012 27 1 -0.000089909 0.000082587 0.000216226 28 1 -0.000215836 0.000277641 0.000217626 29 1 -0.001134242 -0.000248113 -0.000215297 30 1 0.000707544 0.000060272 0.001247143 ------------------------------------------------------------------- Cartesian Forces: Max 0.066372523 RMS 0.010294361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061901565 RMS 0.004853482 Search for a local minimum. Step number 11 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 10 11 DE= -1.90D-03 DEPred=-4.05D-04 R= 4.68D+00 TightC=F SS= 1.41D+00 RLast= 2.08D+00 DXNew= 4.7655D+00 6.2374D+00 Trust test= 4.68D+00 RLast= 2.08D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00463 0.00795 0.00802 0.01301 Eigenvalues --- 0.01466 0.01609 0.01912 0.02178 0.02651 Eigenvalues --- 0.02861 0.03040 0.03375 0.03989 0.04231 Eigenvalues --- 0.04373 0.04686 0.04713 0.04961 0.05070 Eigenvalues --- 0.05203 0.05444 0.05965 0.06033 0.06167 Eigenvalues --- 0.06483 0.07622 0.08088 0.08264 0.08358 Eigenvalues --- 0.08397 0.08825 0.08934 0.09006 0.09229 Eigenvalues --- 0.09321 0.09502 0.09577 0.09734 0.11160 Eigenvalues --- 0.11703 0.12295 0.12677 0.13672 0.14099 Eigenvalues --- 0.16264 0.17289 0.18754 0.19038 0.21665 Eigenvalues --- 0.22437 0.24386 0.27095 0.27356 0.27474 Eigenvalues --- 0.27857 0.28756 0.29146 0.32044 0.32672 Eigenvalues --- 0.32726 0.32805 0.32859 0.32917 0.32931 Eigenvalues --- 0.32966 0.33024 0.33058 0.33090 0.33108 Eigenvalues --- 0.33182 0.33220 0.33294 0.33638 0.34044 Eigenvalues --- 0.35311 0.36650 0.36931 0.41936 0.45140 Eigenvalues --- 0.47160 0.504471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.65039532D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.74265 0.00000 0.00000 0.00294 0.25441 Iteration 1 RMS(Cart)= 0.24524241 RMS(Int)= 0.74433175 Iteration 2 RMS(Cart)= 0.16768093 RMS(Int)= 0.66497974 Iteration 3 RMS(Cart)= 0.11710315 RMS(Int)= 0.58851140 Iteration 4 RMS(Cart)= 0.10401436 RMS(Int)= 0.51579803 Iteration 5 RMS(Cart)= 0.09999090 RMS(Int)= 0.44743178 Iteration 6 RMS(Cart)= 0.09184032 RMS(Int)= 0.38477854 Iteration 7 RMS(Cart)= 0.08474451 RMS(Int)= 0.32898317 Iteration 8 RMS(Cart)= 0.07968003 RMS(Int)= 0.28116131 Iteration 9 RMS(Cart)= 0.07620805 RMS(Int)= 0.24261612 Iteration 10 RMS(Cart)= 0.06549341 RMS(Int)= 0.21410089 Iteration 11 RMS(Cart)= 0.05293773 RMS(Int)= 0.19474255 Iteration 12 RMS(Cart)= 0.04031582 RMS(Int)= 0.18228478 Iteration 13 RMS(Cart)= 0.02651395 RMS(Int)= 0.17536255 Iteration 14 RMS(Cart)= 0.01823846 RMS(Int)= 0.17145759 Iteration 15 RMS(Cart)= 0.01357183 RMS(Int)= 0.16977690 Iteration 16 RMS(Cart)= 0.00869271 RMS(Int)= 0.16986334 Iteration 17 RMS(Cart)= 0.00602272 RMS(Int)= 0.17029328 Iteration 18 RMS(Cart)= 0.00614253 RMS(Int)= 0.17090669 Iteration 19 RMS(Cart)= 0.00717016 RMS(Int)= 0.17161177 Iteration 20 RMS(Cart)= 0.00814253 RMS(Int)= 0.17238724 Iteration 21 RMS(Cart)= 0.00882800 RMS(Int)= 0.17320506 Iteration 22 RMS(Cart)= 0.00867971 RMS(Int)= 0.17402026 Iteration 23 RMS(Cart)= 0.00839069 RMS(Int)= 0.17483734 Iteration 24 RMS(Cart)= 0.00799297 RMS(Int)= 0.17565792 Iteration 25 RMS(Cart)= 0.00746920 RMS(Int)= 0.17647711 Iteration 26 RMS(Cart)= 0.00706096 RMS(Int)= 0.17729457 Iteration 27 RMS(Cart)= 0.00678933 RMS(Int)= 0.17809380 Iteration 28 RMS(Cart)= 0.00653072 RMS(Int)= 0.17881403 Iteration 29 RMS(Cart)= 0.00588302 RMS(Int)= 0.17945819 Iteration 30 RMS(Cart)= 0.00493760 RMS(Int)= 0.18002188 Iteration 31 RMS(Cart)= 0.00387335 RMS(Int)= 0.18048783 Iteration 32 RMS(Cart)= 0.00328391 RMS(Int)= 0.18087217 Iteration 33 RMS(Cart)= 0.00277794 RMS(Int)= 0.18118319 Iteration 34 RMS(Cart)= 0.00238621 RMS(Int)= 0.18143463 Iteration 35 RMS(Cart)= 0.00209398 RMS(Int)= 0.18164574 Iteration 36 RMS(Cart)= 0.00186882 RMS(Int)= 0.18182823 Iteration 37 RMS(Cart)= 0.00170201 RMS(Int)= 0.18198883 Iteration 38 RMS(Cart)= 0.00156368 RMS(Int)= 0.18213384 Iteration 39 RMS(Cart)= 0.00144483 RMS(Int)= 0.18226698 Iteration 40 RMS(Cart)= 0.00134062 RMS(Int)= 0.18239080 Iteration 41 RMS(Cart)= 0.00124778 RMS(Int)= 0.18250704 Iteration 42 RMS(Cart)= 0.00116392 RMS(Int)= 0.18261688 Iteration 43 RMS(Cart)= 0.00108736 RMS(Int)= 0.18272115 Iteration 44 RMS(Cart)= 0.00101694 RMS(Int)= 0.18282044 Iteration 45 RMS(Cart)= 0.00095183 RMS(Int)= 0.18291515 Iteration 46 RMS(Cart)= 0.00089141 RMS(Int)= 0.18300560 Iteration 47 RMS(Cart)= 0.00083519 RMS(Int)= 0.18309201 Iteration 48 RMS(Cart)= 0.00078278 RMS(Int)= 0.18317455 Iteration 49 RMS(Cart)= 0.00073386 RMS(Int)= 0.18325337 Iteration 50 RMS(Cart)= 0.00068815 RMS(Int)= 0.18332860 Iteration 51 RMS(Cart)= 0.00064540 RMS(Int)= 0.18340035 Iteration 52 RMS(Cart)= 0.00060541 RMS(Int)= 0.18346873 Iteration 53 RMS(Cart)= 0.00056797 RMS(Int)= 0.18353385 Iteration 54 RMS(Cart)= 0.00053291 RMS(Int)= 0.18359581 Iteration 55 RMS(Cart)= 0.00050007 RMS(Int)= 0.18365474 Iteration 56 RMS(Cart)= 0.00046930 RMS(Int)= 0.18371072 Iteration 57 RMS(Cart)= 0.00044046 RMS(Int)= 0.18376388 Iteration 58 RMS(Cart)= 0.00041415 RMS(Int)= 0.18381433 Iteration 59 RMS(Cart)= 0.00039452 RMS(Int)= 0.18386226 Iteration 60 RMS(Cart)= 0.00037798 RMS(Int)= 0.18390745 Iteration 61 RMS(Cart)= 0.00036313 RMS(Int)= 0.18394999 Iteration 62 RMS(Cart)= 0.00034944 RMS(Int)= 0.18399009 Iteration 63 RMS(Cart)= 0.00033663 RMS(Int)= 0.18402797 Iteration 64 RMS(Cart)= 0.00032448 RMS(Int)= 0.18406387 Iteration 65 RMS(Cart)= 0.00031288 RMS(Int)= 0.18409798 Iteration 66 RMS(Cart)= 0.00030172 RMS(Int)= 0.18413048 Iteration 67 RMS(Cart)= 0.00029096 RMS(Int)= 0.18416154 Iteration 68 RMS(Cart)= 0.00028057 RMS(Int)= 0.18419126 Iteration 69 RMS(Cart)= 0.00027051 RMS(Int)= 0.18421978 Iteration 70 RMS(Cart)= 0.00026078 RMS(Int)= 0.18424717 Iteration 71 RMS(Cart)= 0.00025137 RMS(Int)= 0.18427351 Iteration 72 RMS(Cart)= 0.00024226 RMS(Int)= 0.18429888 Iteration 73 RMS(Cart)= 0.00023345 RMS(Int)= 0.18432332 Iteration 74 RMS(Cart)= 0.00022493 RMS(Int)= 0.18434690 Iteration 75 RMS(Cart)= 0.00021670 RMS(Int)= 0.18436964 Iteration 76 RMS(Cart)= 0.00020875 RMS(Int)= 0.18439159 Iteration 77 RMS(Cart)= 0.00020107 RMS(Int)= 0.18441279 Iteration 78 RMS(Cart)= 0.00019366 RMS(Int)= 0.18443325 Iteration 79 RMS(Cart)= 0.00018651 RMS(Int)= 0.18445302 Iteration 80 RMS(Cart)= 0.00017962 RMS(Int)= 0.18447211 Iteration 81 RMS(Cart)= 0.00017296 RMS(Int)= 0.18449055 Iteration 82 RMS(Cart)= 0.00016655 RMS(Int)= 0.18450836 Iteration 83 RMS(Cart)= 0.00016036 RMS(Int)= 0.18452557 Iteration 84 RMS(Cart)= 0.00015440 RMS(Int)= 0.18454219 Iteration 85 RMS(Cart)= 0.00014866 RMS(Int)= 0.18455824 Iteration 86 RMS(Cart)= 0.00014312 RMS(Int)= 0.18457374 Iteration 87 RMS(Cart)= 0.00013779 RMS(Int)= 0.18458870 Iteration 88 RMS(Cart)= 0.00013265 RMS(Int)= 0.18460316 Iteration 89 RMS(Cart)= 0.00012770 RMS(Int)= 0.18461711 Iteration 90 RMS(Cart)= 0.00012293 RMS(Int)= 0.18463058 Iteration 91 RMS(Cart)= 0.00011833 RMS(Int)= 0.18464358 Iteration 92 RMS(Cart)= 0.00011391 RMS(Int)= 0.18465613 Iteration 93 RMS(Cart)= 0.00010965 RMS(Int)= 0.18466825 Iteration 94 RMS(Cart)= 0.00010554 RMS(Int)= 0.18467993 Iteration 95 RMS(Cart)= 0.00010159 RMS(Int)= 0.18469121 Iteration 96 RMS(Cart)= 0.00009779 RMS(Int)= 0.18470209 Iteration 97 RMS(Cart)= 0.00009412 RMS(Int)= 0.18471259 Iteration 98 RMS(Cart)= 0.00009059 RMS(Int)= 0.18472271 Iteration 99 RMS(Cart)= 0.00008720 RMS(Int)= 0.18473248 Iteration100 RMS(Cart)= 0.00008393 RMS(Int)= 0.18474189 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 5.85D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.23859150 RMS(Int)= 0.65542290 Iteration 2 RMS(Cart)= 0.15632038 RMS(Int)= 0.57641541 Iteration 3 RMS(Cart)= 0.10582604 RMS(Int)= 0.50074322 Iteration 4 RMS(Cart)= 0.10120021 RMS(Int)= 0.42876184 Iteration 5 RMS(Cart)= 0.09635102 RMS(Int)= 0.36123510 Iteration 6 RMS(Cart)= 0.08851011 RMS(Int)= 0.29967234 Iteration 7 RMS(Cart)= 0.08318250 RMS(Int)= 0.24582499 Iteration 8 RMS(Cart)= 0.07831960 RMS(Int)= 0.20192316 Iteration 9 RMS(Cart)= 0.06798382 RMS(Int)= 0.17007057 Iteration 10 RMS(Cart)= 0.05600030 RMS(Int)= 0.15043780 Iteration 11 RMS(Cart)= 0.03910424 RMS(Int)= 0.14029525 Iteration 12 RMS(Cart)= 0.02434676 RMS(Int)= 0.13528242 Iteration 13 RMS(Cart)= 0.01625498 RMS(Int)= 0.13308577 Iteration 14 RMS(Cart)= 0.00966206 RMS(Int)= 0.13259653 Iteration 15 RMS(Cart)= 0.00544918 RMS(Int)= 0.13248618 Iteration 16 RMS(Cart)= 0.00304499 RMS(Int)= 0.13248014 Iteration 17 RMS(Cart)= 0.00214668 RMS(Int)= 0.13253174 Iteration 18 RMS(Cart)= 0.00180350 RMS(Int)= 0.13262313 Iteration 19 RMS(Cart)= 0.00167473 RMS(Int)= 0.13274006 Iteration 20 RMS(Cart)= 0.00164114 RMS(Int)= 0.13287197 Iteration 21 RMS(Cart)= 0.00164530 RMS(Int)= 0.13301270 Iteration 22 RMS(Cart)= 0.00164171 RMS(Int)= 0.13315782 Iteration 23 RMS(Cart)= 0.00162113 RMS(Int)= 0.13330424 Iteration 24 RMS(Cart)= 0.00151561 RMS(Int)= 0.13344816 Iteration 25 RMS(Cart)= 0.00142052 RMS(Int)= 0.13358720 Iteration 26 RMS(Cart)= 0.00133394 RMS(Int)= 0.13372028 Iteration 27 RMS(Cart)= 0.00125047 RMS(Int)= 0.13384693 Iteration 28 RMS(Cart)= 0.00116998 RMS(Int)= 0.13396699 Iteration 29 RMS(Cart)= 0.00109294 RMS(Int)= 0.13408046 Iteration 30 RMS(Cart)= 0.00101974 RMS(Int)= 0.13418748 Iteration 31 RMS(Cart)= 0.00095059 RMS(Int)= 0.13428822 Iteration 32 RMS(Cart)= 0.00088558 RMS(Int)= 0.13438291 Iteration 33 RMS(Cart)= 0.00082466 RMS(Int)= 0.13447180 Iteration 34 RMS(Cart)= 0.00076770 RMS(Int)= 0.13455518 Iteration 35 RMS(Cart)= 0.00071848 RMS(Int)= 0.13463005 Iteration 36 RMS(Cart)= 0.00062429 RMS(Int)= 0.13469407 Iteration 37 RMS(Cart)= 0.00053907 RMS(Int)= 0.13474859 Iteration 38 RMS(Cart)= 0.00046572 RMS(Int)= 0.13479502 Iteration 39 RMS(Cart)= 0.00040290 RMS(Int)= 0.13483459 Iteration 40 RMS(Cart)= 0.00034915 RMS(Int)= 0.13486836 Iteration 41 RMS(Cart)= 0.00030313 RMS(Int)= 0.13489720 Iteration 42 RMS(Cart)= 0.00026367 RMS(Int)= 0.13492188 Iteration 43 RMS(Cart)= 0.00022978 RMS(Int)= 0.13494303 Iteration 44 RMS(Cart)= 0.00020061 RMS(Int)= 0.13496119 Iteration 45 RMS(Cart)= 0.00017543 RMS(Int)= 0.13497680 Iteration 46 RMS(Cart)= 0.00015365 RMS(Int)= 0.13499025 Iteration 47 RMS(Cart)= 0.00013477 RMS(Int)= 0.13500186 Iteration 48 RMS(Cart)= 0.00011836 RMS(Int)= 0.13501190 Iteration 49 RMS(Cart)= 0.00010407 RMS(Int)= 0.13502058 Iteration 50 RMS(Cart)= 0.00009159 RMS(Int)= 0.13502812 Iteration 51 RMS(Cart)= 0.00008069 RMS(Int)= 0.13503466 Iteration 52 RMS(Cart)= 0.00007114 RMS(Int)= 0.13504035 Iteration 53 RMS(Cart)= 0.00006276 RMS(Int)= 0.13504531 Iteration 54 RMS(Cart)= 0.00005541 RMS(Int)= 0.13504963 Iteration 55 RMS(Cart)= 0.00004894 RMS(Int)= 0.13505340 Iteration 56 RMS(Cart)= 0.00004325 RMS(Int)= 0.13505670 Iteration 57 RMS(Cart)= 0.00003824 RMS(Int)= 0.13505959 Iteration 58 RMS(Cart)= 0.00003382 RMS(Int)= 0.13506212 Iteration 59 RMS(Cart)= 0.00002992 RMS(Int)= 0.13506434 Iteration 60 RMS(Cart)= 0.00002648 RMS(Int)= 0.13506628 Iteration 61 RMS(Cart)= 0.00002344 RMS(Int)= 0.13506799 Iteration 62 RMS(Cart)= 0.00002076 RMS(Int)= 0.13506950 Iteration 63 RMS(Cart)= 0.00001838 RMS(Int)= 0.13507082 Iteration 64 RMS(Cart)= 0.00001628 RMS(Int)= 0.13507199 Iteration 65 RMS(Cart)= 0.00001442 RMS(Int)= 0.13507301 Iteration 66 RMS(Cart)= 0.00001278 RMS(Int)= 0.13507392 Iteration 67 RMS(Cart)= 0.00001132 RMS(Int)= 0.13507471 Iteration 68 RMS(Cart)= 0.00001004 RMS(Int)= 0.13507542 Iteration 69 RMS(Cart)= 0.00000889 RMS(Int)= 0.13507604 Iteration 70 RMS(Cart)= 0.00000788 RMS(Int)= 0.13507659 Iteration 71 RMS(Cart)= 0.00000699 RMS(Int)= 0.13507707 Iteration 72 RMS(Cart)= 0.00000620 RMS(Int)= 0.13507750 Iteration 73 RMS(Cart)= 0.00000549 RMS(Int)= 0.13507788 Iteration 74 RMS(Cart)= 0.00000487 RMS(Int)= 0.13507821 Iteration 75 RMS(Cart)= 0.00000432 RMS(Int)= 0.13507851 Iteration 76 RMS(Cart)= 0.00000383 RMS(Int)= 0.13507877 Iteration 77 RMS(Cart)= 0.00000339 RMS(Int)= 0.13507900 Iteration 78 RMS(Cart)= 0.00000301 RMS(Int)= 0.13507921 Iteration 79 RMS(Cart)= 0.00000267 RMS(Int)= 0.13507939 Iteration 80 RMS(Cart)= 0.00000237 RMS(Int)= 0.13507955 Iteration 81 RMS(Cart)= 0.00000210 RMS(Int)= 0.13507969 Iteration 82 RMS(Cart)= 0.00000186 RMS(Int)= 0.13507982 Iteration 83 RMS(Cart)= 0.00000165 RMS(Int)= 0.13507993 Iteration 84 RMS(Cart)= 0.00000146 RMS(Int)= 0.13508003 Iteration 85 RMS(Cart)= 0.00000130 RMS(Int)= 0.13508012 Iteration 86 RMS(Cart)= 0.00000115 RMS(Int)= 0.13508020 Iteration 87 RMS(Cart)= 0.00000102 RMS(Int)= 0.13508026 Iteration 88 RMS(Cart)= 0.00000091 RMS(Int)= 0.13508033 Iteration 1 RMS(Cart)= 0.00660394 RMS(Int)= 0.00098755 Iteration 2 RMS(Cart)= 0.00121748 RMS(Int)= 0.00105922 Iteration 3 RMS(Cart)= 0.00022448 RMS(Int)= 0.00108673 Iteration 4 RMS(Cart)= 0.00004139 RMS(Int)= 0.00109222 Iteration 5 RMS(Cart)= 0.00000763 RMS(Int)= 0.00109325 Iteration 6 RMS(Cart)= 0.00000141 RMS(Int)= 0.00109344 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00109348 ITry= 2 IFail=0 DXMaxC= 5.59D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22951923 RMS(Int)= 0.56643500 Iteration 2 RMS(Cart)= 0.14133979 RMS(Int)= 0.48800739 Iteration 3 RMS(Cart)= 0.09913097 RMS(Int)= 0.41318527 Iteration 4 RMS(Cart)= 0.09756677 RMS(Int)= 0.34203557 Iteration 5 RMS(Cart)= 0.09131889 RMS(Int)= 0.27557661 Iteration 6 RMS(Cart)= 0.08677081 RMS(Int)= 0.21586775 Iteration 7 RMS(Cart)= 0.08161199 RMS(Int)= 0.16600741 Iteration 8 RMS(Cart)= 0.07025783 RMS(Int)= 0.13008464 Iteration 9 RMS(Cart)= 0.05643282 RMS(Int)= 0.11045535 Iteration 10 RMS(Cart)= 0.03498828 RMS(Int)= 0.10267765 Iteration 11 RMS(Cart)= 0.01939579 RMS(Int)= 0.09986744 Iteration 12 RMS(Cart)= 0.01006498 RMS(Int)= 0.09921455 Iteration 13 RMS(Cart)= 0.00571559 RMS(Int)= 0.09899930 Iteration 14 RMS(Cart)= 0.00356438 RMS(Int)= 0.09887901 Iteration 15 RMS(Cart)= 0.00179165 RMS(Int)= 0.09880616 Iteration 16 RMS(Cart)= 0.00109825 RMS(Int)= 0.09875858 Iteration 17 RMS(Cart)= 0.00071629 RMS(Int)= 0.09872738 Iteration 18 RMS(Cart)= 0.00047619 RMS(Int)= 0.09870653 Iteration 19 RMS(Cart)= 0.00031912 RMS(Int)= 0.09869241 Iteration 20 RMS(Cart)= 0.00021509 RMS(Int)= 0.09868272 Iteration 21 RMS(Cart)= 0.00014580 RMS(Int)= 0.09867600 Iteration 22 RMS(Cart)= 0.00009948 RMS(Int)= 0.09867131 Iteration 23 RMS(Cart)= 0.00006839 RMS(Int)= 0.09866801 Iteration 24 RMS(Cart)= 0.00004743 RMS(Int)= 0.09866566 Iteration 25 RMS(Cart)= 0.00003323 RMS(Int)= 0.09866398 Iteration 26 RMS(Cart)= 0.00002354 RMS(Int)= 0.09866276 Iteration 27 RMS(Cart)= 0.00001688 RMS(Int)= 0.09866188 Iteration 28 RMS(Cart)= 0.00001225 RMS(Int)= 0.09866123 Iteration 29 RMS(Cart)= 0.00000901 RMS(Int)= 0.09866075 Iteration 30 RMS(Cart)= 0.00000670 RMS(Int)= 0.09866039 Iteration 31 RMS(Cart)= 0.00000504 RMS(Int)= 0.09866012 Iteration 32 RMS(Cart)= 0.00000383 RMS(Int)= 0.09865991 Iteration 33 RMS(Cart)= 0.00000293 RMS(Int)= 0.09865976 Iteration 34 RMS(Cart)= 0.00000226 RMS(Int)= 0.09865964 Iteration 35 RMS(Cart)= 0.00000175 RMS(Int)= 0.09865955 Iteration 36 RMS(Cart)= 0.00000136 RMS(Int)= 0.09865948 Iteration 37 RMS(Cart)= 0.00000107 RMS(Int)= 0.09865942 Iteration 38 RMS(Cart)= 0.00000084 RMS(Int)= 0.09865938 Iteration 1 RMS(Cart)= 0.00630614 RMS(Int)= 0.00093185 Iteration 2 RMS(Cart)= 0.00116493 RMS(Int)= 0.00099958 Iteration 3 RMS(Cart)= 0.00021523 RMS(Int)= 0.00102563 Iteration 4 RMS(Cart)= 0.00003977 RMS(Int)= 0.00103084 Iteration 5 RMS(Cart)= 0.00000735 RMS(Int)= 0.00103182 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00103200 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00103203 ITry= 3 IFail=0 DXMaxC= 4.78D+00 DCOld= 5.59D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.21802545 RMS(Int)= 0.47745665 Iteration 2 RMS(Cart)= 0.12111317 RMS(Int)= 0.39984048 Iteration 3 RMS(Cart)= 0.09688570 RMS(Int)= 0.32602931 Iteration 4 RMS(Cart)= 0.09206455 RMS(Int)= 0.25593727 Iteration 5 RMS(Cart)= 0.08955458 RMS(Int)= 0.19109748 Iteration 6 RMS(Cart)= 0.08487253 RMS(Int)= 0.13509275 Iteration 7 RMS(Cart)= 0.07110761 RMS(Int)= 0.09449973 Iteration 8 RMS(Cart)= 0.05159125 RMS(Int)= 0.07609117 Iteration 9 RMS(Cart)= 0.02639955 RMS(Int)= 0.07175096 Iteration 10 RMS(Cart)= 0.01370575 RMS(Int)= 0.07107275 Iteration 11 RMS(Cart)= 0.00541496 RMS(Int)= 0.07092657 Iteration 12 RMS(Cart)= 0.00256294 RMS(Int)= 0.07086527 Iteration 13 RMS(Cart)= 0.00134434 RMS(Int)= 0.07083604 Iteration 14 RMS(Cart)= 0.00062585 RMS(Int)= 0.07082403 Iteration 15 RMS(Cart)= 0.00029256 RMS(Int)= 0.07081850 Iteration 16 RMS(Cart)= 0.00013844 RMS(Int)= 0.07081592 Iteration 17 RMS(Cart)= 0.00006679 RMS(Int)= 0.07081469 Iteration 18 RMS(Cart)= 0.00003288 RMS(Int)= 0.07081410 Iteration 19 RMS(Cart)= 0.00001650 RMS(Int)= 0.07081381 Iteration 20 RMS(Cart)= 0.00000842 RMS(Int)= 0.07081366 Iteration 21 RMS(Cart)= 0.00000436 RMS(Int)= 0.07081359 Iteration 22 RMS(Cart)= 0.00000228 RMS(Int)= 0.07081355 Iteration 23 RMS(Cart)= 0.00000121 RMS(Int)= 0.07081353 Iteration 24 RMS(Cart)= 0.00000064 RMS(Int)= 0.07081352 Iteration 1 RMS(Cart)= 0.00412276 RMS(Int)= 0.00060450 Iteration 2 RMS(Cart)= 0.00076442 RMS(Int)= 0.00064856 Iteration 3 RMS(Cart)= 0.00014176 RMS(Int)= 0.00066557 Iteration 4 RMS(Cart)= 0.00002629 RMS(Int)= 0.00066899 Iteration 5 RMS(Cart)= 0.00000488 RMS(Int)= 0.00066964 Iteration 6 RMS(Cart)= 0.00000090 RMS(Int)= 0.00066976 ITry= 4 IFail=0 DXMaxC= 4.42D+00 DCOld= 4.78D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.20420303 RMS(Int)= 0.38851437 Iteration 2 RMS(Cart)= 0.10553319 RMS(Int)= 0.31193600 Iteration 3 RMS(Cart)= 0.09061740 RMS(Int)= 0.23941912 Iteration 4 RMS(Cart)= 0.08955238 RMS(Int)= 0.17084313 Iteration 5 RMS(Cart)= 0.08754382 RMS(Int)= 0.10947074 Iteration 6 RMS(Cart)= 0.07278313 RMS(Int)= 0.06417782 Iteration 7 RMS(Cart)= 0.04468324 RMS(Int)= 0.04847320 Iteration 8 RMS(Cart)= 0.00945794 RMS(Int)= 0.04764176 Iteration 9 RMS(Cart)= 0.00274124 RMS(Int)= 0.04757612 Iteration 10 RMS(Cart)= 0.00113523 RMS(Int)= 0.04755778 Iteration 11 RMS(Cart)= 0.00051730 RMS(Int)= 0.04755133 Iteration 12 RMS(Cart)= 0.00024338 RMS(Int)= 0.04754874 Iteration 13 RMS(Cart)= 0.00011604 RMS(Int)= 0.04754760 Iteration 14 RMS(Cart)= 0.00005562 RMS(Int)= 0.04754708 Iteration 15 RMS(Cart)= 0.00002672 RMS(Int)= 0.04754684 Iteration 16 RMS(Cart)= 0.00001285 RMS(Int)= 0.04754672 Iteration 17 RMS(Cart)= 0.00000618 RMS(Int)= 0.04754667 Iteration 18 RMS(Cart)= 0.00000298 RMS(Int)= 0.04754664 Iteration 19 RMS(Cart)= 0.00000143 RMS(Int)= 0.04754663 Iteration 20 RMS(Cart)= 0.00000069 RMS(Int)= 0.04754662 Iteration 1 RMS(Cart)= 0.00210501 RMS(Int)= 0.00030685 Iteration 2 RMS(Cart)= 0.00039137 RMS(Int)= 0.00032926 Iteration 3 RMS(Cart)= 0.00007277 RMS(Int)= 0.00033794 Iteration 4 RMS(Cart)= 0.00001353 RMS(Int)= 0.00033969 Iteration 5 RMS(Cart)= 0.00000252 RMS(Int)= 0.00034002 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00034008 ITry= 5 IFail=0 DXMaxC= 3.88D+00 DCOld= 4.42D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18353846 RMS(Int)= 0.29962166 Iteration 2 RMS(Cart)= 0.09315826 RMS(Int)= 0.22461124 Iteration 3 RMS(Cart)= 0.08733198 RMS(Int)= 0.15359574 Iteration 4 RMS(Cart)= 0.08725948 RMS(Int)= 0.08815203 Iteration 5 RMS(Cart)= 0.07269164 RMS(Int)= 0.03927809 Iteration 6 RMS(Cart)= 0.02867790 RMS(Int)= 0.02863082 Iteration 7 RMS(Cart)= 0.00189979 RMS(Int)= 0.02860327 Iteration 8 RMS(Cart)= 0.00011202 RMS(Int)= 0.02860323 Iteration 9 RMS(Cart)= 0.00000915 RMS(Int)= 0.02860323 Iteration 10 RMS(Cart)= 0.00000070 RMS(Int)= 0.02860323 Iteration 1 RMS(Cart)= 0.00101231 RMS(Int)= 0.00014634 Iteration 2 RMS(Cart)= 0.00018841 RMS(Int)= 0.00015704 Iteration 3 RMS(Cart)= 0.00003507 RMS(Int)= 0.00016118 Iteration 4 RMS(Cart)= 0.00000653 RMS(Int)= 0.00016202 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00016218 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00016221 ITry= 6 IFail=0 DXMaxC= 3.22D+00 DCOld= 3.88D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.15108503 RMS(Int)= 0.21113077 Iteration 2 RMS(Cart)= 0.08688555 RMS(Int)= 0.13786882 Iteration 3 RMS(Cart)= 0.08513113 RMS(Int)= 0.06964798 Iteration 4 RMS(Cart)= 0.06731487 RMS(Int)= 0.01926520 Iteration 5 RMS(Cart)= 0.01278506 RMS(Int)= 0.01418105 Iteration 6 RMS(Cart)= 0.00032720 RMS(Int)= 0.01417840 Iteration 7 RMS(Cart)= 0.00000546 RMS(Int)= 0.01417840 Iteration 8 RMS(Cart)= 0.00000019 RMS(Int)= 0.01417840 Iteration 1 RMS(Cart)= 0.00037615 RMS(Int)= 0.00005383 Iteration 2 RMS(Cart)= 0.00007010 RMS(Int)= 0.00005776 Iteration 3 RMS(Cart)= 0.00001306 RMS(Int)= 0.00005929 Iteration 4 RMS(Cart)= 0.00000243 RMS(Int)= 0.00005960 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00005966 ITry= 7 IFail=0 DXMaxC= 2.46D+00 DCOld= 3.22D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82986 -0.00180 -0.00004 -0.01063 0.00796 2.83782 R2 2.81700 0.00160 0.00176 0.00158 0.00203 2.81904 R3 3.96843 -0.06190 0.00000 0.00000 0.00000 3.96842 R4 2.03570 -0.00077 -0.00203 0.01344 0.00335 2.03905 R5 2.80134 -0.00144 0.00404 0.05616 0.04450 2.84583 R6 2.53827 -0.00610 0.00000 0.00000 0.00000 2.53827 R7 2.92728 -0.00111 -0.00386 0.04274 0.01349 2.94077 R8 2.08798 0.00031 0.00571 -0.02324 -0.00359 2.08439 R9 2.10190 -0.00084 -0.00518 -0.01894 -0.01276 2.08914 R10 2.91024 0.00273 0.00368 -0.10815 -0.05303 2.85721 R11 2.08712 0.00095 0.00237 -0.04520 -0.01571 2.07141 R12 2.09674 -0.00076 -0.00192 0.01494 0.00406 2.10080 R13 2.92550 0.00161 -0.00105 0.01251 -0.01191 2.91359 R14 2.09090 0.00043 0.00212 0.00089 0.00247 2.09338 R15 2.09382 -0.00036 -0.00207 0.00477 -0.00016 2.09367 R16 2.09639 0.00198 -0.00080 -0.02233 -0.00973 2.08665 R17 2.09013 -0.00042 -0.00129 0.02317 0.00798 2.09811 R18 2.80244 0.00029 0.00001 -0.01722 -0.00631 2.79613 R19 2.83176 -0.00109 0.00572 -0.00682 0.00383 2.83560 R20 2.92043 0.00022 0.00187 -0.00073 0.00150 2.92194 R21 2.09498 -0.00073 -0.00206 0.03056 0.01017 2.10514 R22 2.08855 0.00097 0.00176 -0.03210 -0.01108 2.07747 R23 2.90453 0.00142 0.00342 -0.03246 -0.01004 2.89449 R24 2.09744 -0.00091 -0.00189 0.01941 0.00587 2.10331 R25 2.08661 0.00038 0.00072 -0.00453 -0.00109 2.08552 R26 2.92661 -0.00024 -0.00114 0.01031 0.00243 2.92904 R27 2.08652 0.00046 0.00075 -0.00899 -0.00285 2.08368 R28 2.09227 0.00000 0.00008 0.00858 0.00351 2.09578 R29 2.82469 -0.00019 0.00125 0.01150 0.00593 2.83062 R30 2.09389 0.00153 0.00119 0.00630 0.00371 2.09760 R31 2.08733 0.00019 -0.00107 -0.01293 -0.00624 2.08109 R32 2.04452 -0.00182 -0.00380 0.03121 0.00868 2.05320 A1 1.94087 -0.00154 -0.00486 0.13268 0.00334 1.94421 A2 2.11000 -0.00100 -0.00414 0.03711 0.03505 2.14505 A3 2.07430 0.00173 0.00601 -0.11835 -0.03157 2.04273 A4 2.05055 0.00447 0.01097 -0.11289 -0.02595 2.02461 A5 1.83568 -0.01099 -0.00320 0.06120 0.02124 1.85691 A6 2.39113 0.00651 -0.01563 0.07238 0.00721 2.39833 A7 1.91799 -0.00130 0.01816 -0.21709 -0.09834 1.81965 A8 1.95041 0.00030 -0.02175 0.09499 0.01407 1.96448 A9 1.90624 0.00052 0.01322 0.01604 0.04060 1.94685 A10 1.93414 0.00012 -0.00922 0.05730 0.02565 1.95978 A11 1.90841 0.00042 -0.00062 0.05252 0.02628 1.93470 A12 1.84491 0.00002 -0.00120 0.00674 -0.00363 1.84128 A13 2.02830 -0.00041 0.00797 -0.39893 -0.20144 1.82687 A14 1.89429 0.00013 -0.00119 0.09068 0.04555 1.93983 A15 1.89331 0.00015 -0.00411 0.07535 0.04591 1.93922 A16 1.91076 -0.00007 -0.01011 0.15784 0.05674 1.96750 A17 1.87927 0.00023 0.00820 0.05766 0.05450 1.93377 A18 1.84975 0.00001 -0.00161 0.05347 0.00882 1.85857 A19 2.03815 0.00037 -0.00633 -0.20613 -0.17711 1.86104 A20 1.87817 0.00059 0.00241 0.04351 0.05530 1.93347 A21 1.90056 -0.00064 0.00439 0.03621 0.03772 1.93828 A22 1.90251 -0.00046 -0.00561 0.08161 0.05921 1.96172 A23 1.88864 -0.00003 0.00714 0.04603 0.04540 1.93404 A24 1.84667 0.00016 -0.00188 0.01809 -0.00970 1.83697 A25 1.92217 0.00020 -0.01900 0.03845 -0.08550 1.83667 A26 1.91583 0.00002 0.00416 0.00257 0.03834 1.95417 A27 1.95184 -0.00046 0.00549 -0.02518 0.01354 1.96538 A28 1.90816 -0.00103 0.00302 0.00759 0.03301 1.94117 A29 1.92611 0.00093 0.00265 -0.00034 0.02287 1.94899 A30 1.83773 0.00030 0.00446 -0.02543 -0.01707 1.82066 A31 2.35684 0.00644 0.00522 -0.06868 -0.02572 2.33113 A32 1.81640 -0.00912 0.00219 -0.05975 -0.02200 1.79440 A33 2.07861 0.00292 -0.00490 0.05880 0.01739 2.09600 A34 1.88334 -0.00166 -0.00124 -0.00948 -0.00377 1.87957 A35 1.94330 0.00110 0.00354 -0.04860 -0.01663 1.92667 A36 1.93171 0.00013 -0.00193 0.05396 0.01964 1.95135 A37 1.91519 0.00029 0.00558 -0.02403 -0.00434 1.91084 A38 1.93469 0.00045 -0.00624 0.02807 0.00441 1.93910 A39 1.85621 -0.00024 0.00018 -0.00007 0.00037 1.85658 A40 1.97600 0.00023 -0.00196 0.01747 0.00472 1.98072 A41 1.89470 0.00009 0.00244 -0.01848 -0.00493 1.88977 A42 1.91323 -0.00024 -0.00152 0.00306 -0.00012 1.91312 A43 1.90539 -0.00051 0.00170 0.00144 0.00267 1.90807 A44 1.91269 0.00042 -0.00047 -0.00786 -0.00380 1.90889 A45 1.85800 -0.00001 -0.00006 0.00349 0.00128 1.85929 A46 1.97163 -0.00040 -0.00107 0.03197 0.01200 1.98362 A47 1.91272 -0.00018 -0.00049 0.00325 0.00087 1.91359 A48 1.91092 0.00031 -0.00059 -0.00458 -0.00260 1.90832 A49 1.91016 0.00010 -0.00026 -0.01166 -0.00499 1.90517 A50 1.89796 0.00029 0.00250 -0.03002 -0.00964 1.88832 A51 1.85689 -0.00009 -0.00002 0.00952 0.00380 1.86069 A52 1.89042 0.00097 -0.00153 0.01873 0.00622 1.89664 A53 1.92273 -0.00045 -0.00417 0.01307 0.00126 1.92398 A54 1.91714 0.00024 0.00600 -0.02126 -0.00284 1.91430 A55 1.92666 -0.00022 -0.00008 -0.03373 -0.01375 1.91291 A56 1.95281 -0.00072 -0.00014 0.00467 0.00182 1.95463 A57 1.85424 0.00015 -0.00012 0.01817 0.00716 1.86140 A58 1.98877 -0.00194 -0.01586 0.04757 0.00421 1.99297 A59 2.07476 0.00086 0.00694 -0.01221 0.00185 2.07661 A60 2.06691 0.00074 0.00341 -0.01693 -0.00364 2.06327 D1 1.13074 -0.00117 -0.09413 0.32281 0.00756 1.13830 D2 -1.91460 -0.00140 -0.05475 0.14654 -0.01640 -1.93100 D3 -1.42861 -0.00042 -0.09146 0.27597 0.00794 -1.42067 D4 1.80923 -0.00065 -0.05207 0.09971 -0.01602 1.79321 D5 -0.84687 0.00265 -0.08724 1.57136 0.53677 -0.31010 D6 1.25490 0.00151 -0.09274 1.60671 0.54604 1.80095 D7 -2.99527 0.00163 -0.08092 1.56181 0.55819 -2.43707 D8 1.72580 0.00093 -0.09372 1.67275 0.56042 2.28622 D9 -2.45561 -0.00021 -0.09921 1.70809 0.56970 -1.88592 D10 -0.42260 -0.00010 -0.08739 1.66320 0.58185 0.15925 D11 -0.38347 0.00016 0.11264 -0.72710 -0.16930 -0.55277 D12 -2.53816 0.00074 0.12733 -0.71112 -0.14314 -2.68131 D13 1.71001 0.00021 0.13404 -0.78537 -0.17396 1.53604 D14 2.62170 -0.00088 0.06135 -0.48486 -0.13546 2.48624 D15 0.46701 -0.00030 0.07604 -0.46888 -0.10930 0.35771 D16 -1.56801 -0.00083 0.08276 -0.54313 -0.14012 -1.70813 D17 2.83105 0.00068 0.03867 -0.31525 -0.09195 2.73910 D18 -0.02822 -0.00005 0.02736 -0.01904 0.01313 -0.01509 D19 -0.18520 0.00097 0.08344 -0.52809 -0.12120 -0.30640 D20 -3.04448 0.00023 0.07213 -0.23188 -0.01612 -3.06060 D21 -0.50481 -0.00049 0.02807 -0.47670 -0.13584 -0.64066 D22 1.65685 -0.00077 0.01935 -0.48470 -0.16870 1.48815 D23 -2.62403 -0.00061 0.01477 -0.33500 -0.10468 -2.72871 D24 1.65938 -0.00094 0.00621 -0.46847 -0.16841 1.49097 D25 -2.46214 -0.00122 -0.00250 -0.47646 -0.20127 -2.66341 D26 -0.45984 -0.00107 -0.00709 -0.32677 -0.13724 -0.59708 D27 -2.59696 -0.00059 -0.00071 -0.39589 -0.14070 -2.73766 D28 -0.43530 -0.00088 -0.00943 -0.40389 -0.17356 -0.60886 D29 1.56700 -0.00072 -0.01401 -0.25419 -0.10953 1.45747 D30 0.72665 -0.00025 -0.20451 2.42625 0.74264 1.46929 D31 2.87134 -0.00013 -0.21430 2.42414 0.73761 -2.67423 D32 -1.41782 0.00004 -0.21297 2.48606 0.77842 -0.63941 D33 -1.42648 -0.00006 -0.20037 2.47301 0.78519 -0.64129 D34 0.71822 0.00006 -0.21016 2.47090 0.78016 1.49837 D35 2.71224 0.00023 -0.20883 2.53282 0.82096 -2.74999 D36 2.85330 -0.00016 -0.19746 2.29785 0.70770 -2.72219 D37 -1.28519 -0.00004 -0.20725 2.29574 0.70267 -0.58252 D38 0.70883 0.00013 -0.20592 2.35766 0.74347 1.45230 D39 -0.01448 0.00010 0.22165 -2.78191 -0.86800 -0.88248 D40 -2.12086 0.00060 0.22629 -2.81395 -0.88116 -3.00202 D41 2.14890 0.00031 0.21750 -2.78746 -0.89380 1.25510 D42 -2.14654 -0.00057 0.22723 -2.75700 -0.85777 -3.00431 D43 2.03027 -0.00007 0.23187 -2.78905 -0.87093 1.15933 D44 0.01684 -0.00036 0.22309 -2.76255 -0.88358 -0.86673 D45 2.13614 -0.00050 0.22869 -2.84512 -0.90721 1.22893 D46 0.02976 -0.00001 0.23333 -2.87716 -0.92037 -0.89061 D47 -1.98366 -0.00030 0.22454 -2.85067 -0.93302 -2.91668 D48 -1.99201 0.00077 0.00539 0.26681 0.11185 -1.88017 D49 0.11072 0.00072 0.01370 0.20170 0.09436 0.20508 D50 2.17147 0.00120 0.01492 0.20545 0.09668 2.26815 D51 0.83518 0.00032 0.01892 -0.08077 -0.01355 0.82163 D52 2.93791 0.00027 0.02722 -0.14588 -0.03103 2.90688 D53 -1.28452 0.00075 0.02844 -0.14213 -0.02872 -1.31324 D54 2.01469 0.00157 -0.02059 -0.10288 -0.06298 1.95171 D55 -1.70093 0.00121 -0.02882 -0.07657 -0.06006 -1.76099 D56 -0.89966 -0.00013 -0.03116 0.15671 0.03169 -0.86797 D57 1.66790 -0.00049 -0.03938 0.18303 0.03461 1.70251 D58 -0.85544 0.00100 0.00248 0.01188 0.00659 -0.84885 D59 1.26330 0.00057 0.00507 0.01208 0.00957 1.27287 D60 -2.99693 0.00047 0.00553 0.00758 0.00829 -2.98864 D61 -2.97571 0.00051 -0.00451 0.09139 0.03157 -2.94414 D62 -0.85697 0.00008 -0.00192 0.09159 0.03456 -0.82242 D63 1.16599 -0.00002 -0.00146 0.08709 0.03327 1.19926 D64 1.26242 0.00036 -0.00432 0.08939 0.03115 1.29356 D65 -2.90203 -0.00007 -0.00173 0.08958 0.03413 -2.86790 D66 -0.87907 -0.00016 -0.00127 0.08509 0.03285 -0.84622 D67 0.97178 0.00009 -0.00637 -0.00336 -0.00777 0.96401 D68 3.10659 -0.00019 -0.00779 0.00603 -0.00523 3.10135 D69 -1.14609 -0.00022 -0.00843 0.01674 -0.00164 -1.14773 D70 -1.14093 0.00018 -0.00938 0.00758 -0.00653 -1.14745 D71 0.99388 -0.00010 -0.01079 0.01697 -0.00399 0.98989 D72 3.02439 -0.00013 -0.01143 0.02768 -0.00040 3.02399 D73 3.11357 0.00025 -0.01001 0.00699 -0.00744 3.10613 D74 -1.03481 -0.00003 -0.01142 0.01639 -0.00490 -1.03971 D75 0.99570 -0.00006 -0.01206 0.02710 -0.00131 0.99439 D76 -0.94309 -0.00058 -0.01236 0.09566 0.02619 -0.91690 D77 1.16579 -0.00051 -0.01585 0.07396 0.01398 1.17977 D78 -3.08066 -0.00045 -0.01497 0.09117 0.02174 -3.05892 D79 -3.07932 -0.00014 -0.01082 0.07799 0.02044 -3.05888 D80 -0.97044 -0.00007 -0.01431 0.05629 0.00823 -0.96221 D81 1.06630 -0.00002 -0.01342 0.07350 0.01600 1.08229 D82 1.18210 -0.00025 -0.01205 0.08972 0.02391 1.20601 D83 -2.99220 -0.00018 -0.01554 0.06802 0.01170 -2.98050 D84 -0.95547 -0.00013 -0.01466 0.08523 0.01946 -0.93600 D85 0.87755 -0.00041 0.02579 -0.17406 -0.04322 0.83433 D86 -1.69278 -0.00009 0.03254 -0.20178 -0.04803 -1.74080 D87 -1.22888 -0.00033 0.03188 -0.18145 -0.04031 -1.26920 D88 2.48397 -0.00002 0.03863 -0.20917 -0.04512 2.43885 D89 2.99323 0.00009 0.03217 -0.18510 -0.04143 2.95181 D90 0.42290 0.00040 0.03892 -0.21282 -0.04623 0.37667 Item Value Threshold Converged? Maximum Force 0.002119 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 2.457377 0.001800 NO RMS Displacement 0.351824 0.001200 NO Predicted change in Energy=-1.863334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728598 -0.010293 -2.153511 2 6 0 0.397228 1.181607 -1.302215 3 6 0 1.503796 2.185210 -1.112016 4 6 0 2.805172 1.332772 -1.150729 5 6 0 2.438132 0.041705 -0.454680 6 6 0 1.776708 -0.859479 -1.516545 7 1 0 3.145072 1.176650 -2.181079 8 1 0 3.332676 -0.427948 -0.000407 9 1 0 1.349497 -1.769034 -1.058855 10 6 0 -0.846742 0.981059 -0.836924 11 6 0 -1.591846 1.491914 0.334915 12 6 0 -1.726315 0.331933 1.348406 13 6 0 -2.222418 -0.973660 0.719590 14 6 0 -1.358860 -1.456739 -0.473448 15 6 0 -1.225275 -0.332946 -1.454745 16 1 0 -1.040092 2.336313 0.807713 17 1 0 -0.731237 0.160412 1.816619 18 1 0 -2.255330 -1.765287 1.486431 19 1 0 -0.352553 -1.763697 -0.119568 20 1 0 0.706684 0.015419 -3.231999 21 1 0 2.518385 -1.242832 -2.248432 22 1 0 1.745922 0.227805 0.390129 23 1 0 3.635733 1.845680 -0.618792 24 1 0 1.403270 2.752702 -0.171547 25 1 0 -1.867612 -0.337056 -2.331034 26 1 0 -1.819169 -2.348204 -0.927525 27 1 0 -3.262798 -0.836394 0.360802 28 1 0 -2.409501 0.628790 2.162709 29 1 0 -2.578139 1.886215 0.051494 30 1 0 1.506368 2.943976 -1.916035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501711 0.000000 3 C 2.550662 1.505951 0.000000 4 C 2.668625 2.417436 1.556190 0.000000 5 C 2.410651 2.486560 2.428926 1.511971 0.000000 6 C 1.491769 2.472839 3.083545 2.448985 1.541808 7 H 2.692386 2.884974 2.203151 1.096142 2.183648 8 H 3.404632 3.591967 3.377731 2.168326 1.107767 9 H 2.162628 3.110036 3.957610 3.427628 2.197482 10 C 2.279886 1.343197 2.655313 3.682208 3.437862 11 C 3.719321 2.594784 3.486728 4.643946 4.355145 12 C 4.290354 3.501024 4.463399 5.270838 4.547303 13 C 4.229808 3.949103 5.217079 5.839040 4.912291 14 C 3.045044 3.275907 4.676148 5.057593 4.082013 15 C 2.100000 2.224781 3.729129 4.371676 3.815894 16 H 4.171771 2.801969 3.190542 4.430423 4.353952 17 H 4.233461 3.470360 4.203817 4.762958 3.900998 18 H 5.023246 4.847349 6.040644 6.493171 5.390892 19 H 2.894864 3.261233 4.474913 4.541216 3.340613 20 H 1.079017 2.275922 3.136512 3.235855 3.272934 21 H 2.175201 3.357460 3.751307 2.814416 2.207719 22 H 2.749863 2.364898 2.479213 2.171913 1.107921 23 H 3.775108 3.375793 2.214431 1.111694 2.171522 24 H 3.466627 2.181484 1.103011 2.222685 2.915580 25 H 2.622708 2.914499 4.383404 5.100624 4.712069 26 H 3.668785 4.184779 5.623876 5.914722 4.905085 27 H 4.789097 4.498193 5.832641 6.618933 5.825519 28 H 5.374556 4.493221 5.334807 6.218302 5.540302 29 H 4.403783 3.343921 4.255038 5.543616 5.368557 30 H 3.064152 2.170924 1.105523 2.206482 3.380372 6 7 8 9 10 6 C 0.000000 7 H 2.541623 0.000000 8 H 2.214934 2.713902 0.000000 9 H 1.104210 3.627745 2.617599 0.000000 10 C 3.275966 4.216585 4.489165 3.526433 0.000000 11 C 4.506008 5.372896 5.296153 4.607372 1.479648 12 C 4.679591 6.074637 5.290567 4.435041 2.443497 13 C 4.583268 6.468977 5.628078 4.068669 2.852392 14 C 3.358058 5.489639 4.826250 2.788445 2.517387 15 C 3.048435 4.680425 4.785295 2.974648 1.500533 16 H 4.852795 5.271935 5.235962 5.103733 2.139843 17 H 4.294176 5.660397 4.490338 4.039872 2.779944 18 H 5.108393 7.160305 5.935063 4.412853 3.863225 19 H 2.702389 5.012868 3.921650 1.944033 2.879672 20 H 2.202993 2.898038 4.187553 2.884447 3.013632 21 H 1.110272 2.500233 2.526009 1.748795 4.273421 22 H 2.195117 3.077180 1.760772 2.498814 2.965630 23 H 3.402914 1.768924 2.375632 4.299615 4.570311 24 H 3.872509 3.091283 3.724034 4.608286 2.940068 25 H 3.770595 5.238396 5.699394 3.744169 2.238743 26 H 3.936188 6.216083 5.575701 3.223838 3.469555 27 H 5.377879 7.181525 6.617974 4.915131 3.251923 28 H 5.768553 7.072618 6.226425 5.500737 3.400603 29 H 5.381661 6.184093 6.347896 5.479056 2.146236 30 H 3.833920 2.424673 4.286596 4.792894 3.248793 11 12 13 14 15 11 C 0.000000 12 C 1.546222 0.000000 13 C 2.573840 1.531698 0.000000 14 C 3.066315 2.579442 1.549980 0.000000 15 C 2.582125 2.924168 2.476397 1.497898 0.000000 16 H 1.113993 2.186501 3.515903 4.016245 3.503991 17 H 2.170022 1.113024 2.170994 2.872890 3.345041 18 H 3.517891 2.167312 1.102634 2.177151 3.429742 19 H 3.513034 2.904107 2.196529 1.110004 2.142753 20 H 4.492900 5.196130 5.017267 3.747442 2.648104 21 H 5.571941 5.782267 5.599717 4.269585 3.933552 22 H 3.569555 3.603549 4.159301 3.636361 3.542036 23 H 5.325627 5.908710 6.637611 5.989412 5.392090 24 H 3.288892 4.238476 5.274989 5.043798 4.251714 25 H 3.244759 3.742431 3.136473 2.227812 1.086507 26 H 4.048696 3.517332 2.182882 1.101264 2.166088 27 H 2.865967 2.168209 1.109036 2.169282 2.775098 28 H 2.180453 1.103611 2.164587 3.521733 3.925978 29 H 1.099352 2.196219 2.958340 3.596881 3.003943 30 H 4.095631 5.284845 6.016497 5.445813 4.291023 16 17 18 19 20 16 H 0.000000 17 H 2.418228 0.000000 18 H 4.331348 2.477943 0.000000 19 H 4.259418 2.755797 2.489939 0.000000 20 H 4.975645 5.251398 5.848762 3.738243 0.000000 21 H 5.900260 5.390156 6.083627 3.611876 2.415132 22 H 3.518815 2.859324 4.602642 2.937596 3.774246 23 H 4.913144 5.276531 7.223273 5.402153 4.331055 24 H 2.665024 3.902421 6.045367 4.845975 4.164650 25 H 4.205166 4.329186 4.094290 3.036659 2.750087 26 H 5.055958 3.873898 2.521351 1.773530 4.156591 27 H 3.899515 3.085746 1.773380 3.091953 5.421308 28 H 2.574282 1.776437 2.492534 3.894075 6.260168 29 H 1.772017 3.083036 3.936587 4.278359 5.007121 30 H 3.777899 5.166025 6.921294 5.370761 3.308731 21 22 23 24 25 21 H 0.000000 22 H 3.117928 0.000000 23 H 3.666483 2.684554 0.000000 24 H 4.639097 2.609214 2.450838 0.000000 25 H 4.479311 4.558665 6.163029 4.990858 0.000000 26 H 4.667014 4.591504 6.887666 6.080696 2.452938 27 H 6.355736 5.120611 7.466114 5.910769 3.072761 28 H 6.873515 4.535457 6.764794 4.949442 4.628199 29 H 6.407430 4.643544 6.250051 4.080706 3.335300 30 H 4.320188 3.571186 2.724572 1.757969 4.724525 26 27 28 29 30 26 H 0.000000 27 H 2.455488 0.000000 28 H 4.331343 2.474217 0.000000 29 H 4.411896 2.824363 2.463084 0.000000 30 H 6.327995 6.497701 6.109850 4.655451 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073163 -0.882971 0.964540 2 6 0 -0.745273 0.556540 0.689889 3 6 0 -1.908691 1.440862 0.326126 4 6 0 -2.890936 0.493594 -0.421941 5 6 0 -1.998770 -0.433911 -1.215560 6 6 0 -1.580196 -1.568703 -0.259415 7 1 0 -3.538075 -0.041397 0.282702 8 1 0 -2.524885 -0.811679 -2.114249 9 1 0 -0.812022 -2.215403 -0.718727 10 6 0 0.591943 0.661053 0.761345 11 6 0 1.571276 1.618718 0.201753 12 6 0 2.339804 0.897644 -0.929715 13 6 0 2.864766 -0.483776 -0.526983 14 6 0 1.764528 -1.435372 0.008163 15 6 0 1.017211 -0.736948 1.102430 16 1 0 1.048398 2.510272 -0.213830 17 1 0 1.657651 0.792244 -1.802860 18 1 0 3.363939 -0.956359 -1.389127 19 1 0 1.062415 -1.707570 -0.807346 20 1 0 -1.455763 -1.226276 1.913242 21 1 0 -2.425080 -2.256207 -0.044442 22 1 0 -1.110077 0.102921 -1.602248 23 1 0 -3.564151 1.066367 -1.096164 24 1 0 -1.607459 2.303575 -0.291628 25 1 0 1.273910 -0.972839 2.131486 26 1 0 2.223218 -2.374162 0.356096 27 1 0 3.635986 -0.368029 0.261550 28 1 0 3.182891 1.526442 -1.264043 29 1 0 2.260548 1.994463 0.971360 30 1 0 -2.386439 1.873256 1.224443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6774608 0.7282516 0.6385529 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 421.1507794451 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999424 -0.026897 0.017903 -0.010334 Ang= -3.89 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) = 0.746116261791E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0017 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 -0.074221132 -0.015429018 0.016098179 2 6 0.001294732 0.022758766 -0.015131218 3 6 -0.004611091 -0.002356413 -0.006452020 4 6 0.002323189 0.028501816 0.013666100 5 6 0.020503229 -0.025207630 0.006032649 6 6 0.000610943 -0.009135911 0.005343386 7 1 0.001568793 0.000297226 -0.002968359 8 1 -0.001816328 -0.002357502 -0.002059874 9 1 -0.002360084 -0.001388352 0.002223089 10 6 0.008793387 -0.008686887 0.001389818 11 6 0.002537178 0.004084300 0.002243457 12 6 0.003938403 0.001872337 0.001924038 13 6 -0.001397897 -0.003165326 -0.004843676 14 6 -0.001188412 0.005723331 0.002266028 15 6 0.056388320 0.007456486 -0.025450399 16 1 -0.002579009 -0.001116290 -0.000753120 17 1 -0.002229192 0.000008807 -0.000589851 18 1 -0.000336416 -0.000908618 0.001004113 19 1 0.000271372 -0.000750408 0.000718115 20 1 -0.003699492 0.003322360 0.002049381 21 1 -0.001396275 0.002624559 0.001069192 22 1 0.001083712 -0.003063420 0.002761432 23 1 -0.003161840 0.000380834 -0.002739008 24 1 0.000206461 -0.002195477 0.000433170 25 1 0.003862040 0.000265039 0.002729296 26 1 0.000061580 -0.001279224 -0.000988050 27 1 0.000168698 -0.000130058 0.000787013 28 1 -0.000211015 0.000721564 0.000738443 29 1 -0.003123248 0.000146612 -0.001180071 30 1 -0.001280607 -0.000993500 -0.000321253 ------------------------------------------------------------------- Cartesian Forces: Max 0.074221132 RMS 0.012188201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062083572 RMS 0.006012286 Search for a local minimum. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 1.08D-02 DEPred=-1.86D-03 R=-5.78D+00 Trust test=-5.78D+00 RLast= 3.84D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59944. Iteration 1 RMS(Cart)= 0.12652151 RMS(Int)= 0.09638106 Iteration 2 RMS(Cart)= 0.07999032 RMS(Int)= 0.02999893 Iteration 3 RMS(Cart)= 0.02924953 RMS(Int)= 0.00465488 Iteration 4 RMS(Cart)= 0.00121033 RMS(Int)= 0.00451902 Iteration 5 RMS(Cart)= 0.00000152 RMS(Int)= 0.00451902 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00451902 Iteration 1 RMS(Cart)= 0.00004809 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000741 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83782 0.00218 -0.00477 0.00000 -0.00722 2.83060 R2 2.81904 0.01731 -0.00122 0.00000 -0.00182 2.81721 R3 3.96842 -0.06208 0.00000 0.00000 0.00000 3.96842 R4 2.03905 -0.00189 -0.00201 0.00000 -0.00201 2.03704 R5 2.84583 -0.00283 -0.02667 0.00000 -0.03164 2.81419 R6 2.53827 -0.00564 0.00000 0.00000 0.00000 2.53827 R7 2.94077 0.00538 -0.00809 0.00000 -0.00876 2.93202 R8 2.08439 -0.00078 0.00215 0.00000 0.00215 2.08654 R9 2.08914 -0.00045 0.00765 0.00000 0.00765 2.09678 R10 2.85721 0.02614 0.03179 0.00000 0.03607 2.89329 R11 2.07141 0.00323 0.00942 0.00000 0.00942 2.08083 R12 2.10080 -0.00350 -0.00243 0.00000 -0.00243 2.09836 R13 2.91359 0.00713 0.00714 0.00000 0.01134 2.92494 R14 2.09338 -0.00131 -0.00148 0.00000 -0.00148 2.09189 R15 2.09367 0.00091 0.00009 0.00000 0.00009 2.09376 R16 2.08665 0.00298 0.00583 0.00000 0.00583 2.09249 R17 2.09811 -0.00254 -0.00479 0.00000 -0.00479 2.09332 R18 2.79613 0.00296 0.00378 0.00000 0.00372 2.79985 R19 2.83560 -0.00037 -0.00230 0.00000 -0.00230 2.83330 R20 2.92194 0.00009 -0.00090 0.00000 -0.00091 2.92102 R21 2.10514 -0.00244 -0.00609 0.00000 -0.00609 2.09905 R22 2.07747 0.00316 0.00664 0.00000 0.00664 2.08412 R23 2.89449 0.00373 0.00602 0.00000 0.00606 2.90055 R24 2.10331 -0.00224 -0.00352 0.00000 -0.00352 2.09979 R25 2.08552 0.00087 0.00065 0.00000 0.00065 2.08618 R26 2.92904 -0.00128 -0.00146 0.00000 -0.00140 2.92764 R27 2.08368 0.00136 0.00171 0.00000 0.00171 2.08538 R28 2.09578 -0.00043 -0.00210 0.00000 -0.00210 2.09367 R29 2.83062 -0.00091 -0.00355 0.00000 -0.00354 2.82707 R30 2.09760 0.00068 -0.00222 0.00000 -0.00222 2.09538 R31 2.08109 0.00142 0.00374 0.00000 0.00374 2.08483 R32 2.05320 -0.00449 -0.00520 0.00000 -0.00520 2.04800 A1 1.94421 0.00292 -0.00200 0.00000 0.01153 1.95573 A2 2.14505 -0.00654 -0.02101 0.00000 -0.02740 2.11765 A3 2.04273 0.00142 0.01892 0.00000 0.01540 2.05813 A4 2.02461 0.00862 0.01555 0.00000 0.01699 2.04160 A5 1.85691 -0.01414 -0.01273 0.00000 -0.01330 1.84361 A6 2.39833 0.00539 -0.00432 0.00000 -0.00484 2.39349 A7 1.81965 0.00163 0.05895 0.00000 0.06900 1.88864 A8 1.96448 -0.00122 -0.00844 0.00000 -0.00810 1.95637 A9 1.94685 -0.00086 -0.02434 0.00000 -0.03092 1.91592 A10 1.95978 -0.00032 -0.01537 0.00000 -0.01942 1.94036 A11 1.93470 -0.00042 -0.01575 0.00000 -0.01742 1.91728 A12 1.84128 0.00109 0.00217 0.00000 0.00386 1.84513 A13 1.82687 0.00700 0.12075 0.00000 0.13877 1.96564 A14 1.93983 -0.00759 -0.02730 0.00000 -0.03262 1.90721 A15 1.93922 0.00218 -0.02752 0.00000 -0.03316 1.90606 A16 1.96750 -0.00223 -0.03401 0.00000 -0.03586 1.93164 A17 1.93377 -0.00024 -0.03267 0.00000 -0.04102 1.89275 A18 1.85857 0.00082 -0.00528 0.00000 -0.00138 1.85719 A19 1.86104 0.00164 0.10617 0.00000 0.13663 1.99767 A20 1.93347 0.00428 -0.03315 0.00000 -0.04423 1.88924 A21 1.93828 -0.00224 -0.02261 0.00000 -0.03036 1.90792 A22 1.96172 0.00197 -0.03549 0.00000 -0.04517 1.91655 A23 1.93404 -0.00542 -0.02721 0.00000 -0.03573 1.89832 A24 1.83697 -0.00035 0.00581 0.00000 0.01133 1.84830 A25 1.83667 0.00247 0.05125 0.00000 0.07735 1.91402 A26 1.95417 0.00315 -0.02298 0.00000 -0.03246 1.92172 A27 1.96538 -0.00531 -0.00812 0.00000 -0.01493 1.95045 A28 1.94117 -0.00328 -0.01979 0.00000 -0.02711 1.91406 A29 1.94899 0.00130 -0.01371 0.00000 -0.02155 1.92744 A30 1.82066 0.00152 0.01023 0.00000 0.01410 1.83476 A31 2.33113 0.00655 0.01541 0.00000 0.01566 2.34679 A32 1.79440 -0.00664 0.01319 0.00000 0.01402 1.80842 A33 2.09600 0.00081 -0.01042 0.00000 -0.01024 2.08575 A34 1.87957 -0.00039 0.00226 0.00000 0.00218 1.88175 A35 1.92667 0.00095 0.00997 0.00000 0.01003 1.93671 A36 1.95135 -0.00030 -0.01177 0.00000 -0.01176 1.93959 A37 1.91084 0.00020 0.00260 0.00000 0.00265 1.91350 A38 1.93910 -0.00026 -0.00264 0.00000 -0.00259 1.93651 A39 1.85658 -0.00017 -0.00022 0.00000 -0.00026 1.85632 A40 1.98072 -0.00075 -0.00283 0.00000 -0.00279 1.97793 A41 1.88977 0.00051 0.00296 0.00000 0.00295 1.89272 A42 1.91312 -0.00005 0.00007 0.00000 0.00005 1.91317 A43 1.90807 0.00009 -0.00160 0.00000 -0.00164 1.90643 A44 1.90889 0.00049 0.00228 0.00000 0.00229 1.91118 A45 1.85929 -0.00027 -0.00077 0.00000 -0.00076 1.85853 A46 1.98362 -0.00050 -0.00719 0.00000 -0.00716 1.97646 A47 1.91359 -0.00012 -0.00052 0.00000 -0.00055 1.91304 A48 1.90832 0.00017 0.00156 0.00000 0.00156 1.90988 A49 1.90517 0.00035 0.00299 0.00000 0.00298 1.90815 A50 1.88832 0.00041 0.00578 0.00000 0.00577 1.89409 A51 1.86069 -0.00029 -0.00228 0.00000 -0.00227 1.85842 A52 1.89664 0.00149 -0.00373 0.00000 -0.00367 1.89297 A53 1.92398 -0.00061 -0.00075 0.00000 -0.00079 1.92319 A54 1.91430 -0.00014 0.00171 0.00000 0.00171 1.91601 A55 1.91291 0.00041 0.00824 0.00000 0.00824 1.92115 A56 1.95463 -0.00112 -0.00109 0.00000 -0.00112 1.95350 A57 1.86140 -0.00008 -0.00429 0.00000 -0.00428 1.85712 A58 1.99297 -0.00093 -0.00252 0.00000 -0.00255 1.99043 A59 2.07661 0.00058 -0.00111 0.00000 -0.00111 2.07551 A60 2.06327 0.00019 0.00218 0.00000 0.00219 2.06546 D1 1.13830 -0.00609 -0.00453 0.00000 0.00346 1.14176 D2 -1.93100 -0.00489 0.00983 0.00000 0.01539 -1.91561 D3 -1.42067 -0.00314 -0.00476 0.00000 -0.00227 -1.42294 D4 1.79321 -0.00194 0.00960 0.00000 0.00967 1.80288 D5 -0.31010 0.00547 -0.32176 0.00000 -0.32358 -0.63368 D6 1.80095 0.00481 -0.32732 0.00000 -0.32698 1.47396 D7 -2.43707 0.00532 -0.33460 0.00000 -0.33995 -2.77702 D8 2.28622 -0.00025 -0.33594 0.00000 -0.33368 1.95254 D9 -1.88592 -0.00091 -0.34150 0.00000 -0.33709 -2.22301 D10 0.15925 -0.00040 -0.34878 0.00000 -0.35005 -0.19080 D11 -0.55277 0.00244 0.10149 0.00000 0.09869 -0.45408 D12 -2.68131 0.00245 0.08581 0.00000 0.08133 -2.59998 D13 1.53604 0.00247 0.10428 0.00000 0.10217 1.63822 D14 2.48624 -0.00030 0.08120 0.00000 0.08190 2.56814 D15 0.35771 -0.00029 0.06552 0.00000 0.06453 0.42224 D16 -1.70813 -0.00027 0.08399 0.00000 0.08538 -1.62275 D17 2.73910 0.00218 0.05512 0.00000 0.05645 2.79556 D18 -0.01509 0.00075 -0.00787 0.00000 -0.00603 -0.02112 D19 -0.30640 0.00394 0.07265 0.00000 0.07081 -0.23560 D20 -3.06060 0.00251 0.00967 0.00000 0.00833 -3.05228 D21 -0.64066 0.00295 0.08143 0.00000 0.07352 -0.56714 D22 1.48815 0.00042 0.10113 0.00000 0.09900 1.58715 D23 -2.72871 -0.00205 0.06275 0.00000 0.05769 -2.67102 D24 1.49097 0.00233 0.10095 0.00000 0.09749 1.58846 D25 -2.66341 -0.00019 0.12065 0.00000 0.12297 -2.54044 D26 -0.59708 -0.00267 0.08227 0.00000 0.08166 -0.51543 D27 -2.73766 0.00322 0.08434 0.00000 0.07908 -2.65858 D28 -0.60886 0.00070 0.10404 0.00000 0.10456 -0.50429 D29 1.45747 -0.00178 0.06566 0.00000 0.06325 1.52072 D30 1.46929 -0.01272 -0.44517 0.00000 -0.44194 1.02735 D31 -2.67423 -0.00670 -0.44215 0.00000 -0.43802 -3.11225 D32 -0.63941 -0.00586 -0.46661 0.00000 -0.46726 -1.10667 D33 -0.64129 -0.00675 -0.47067 0.00000 -0.47199 -1.11328 D34 1.49837 -0.00073 -0.46766 0.00000 -0.46807 1.03030 D35 -2.74999 0.00011 -0.49212 0.00000 -0.49732 3.03588 D36 -2.72219 -0.00613 -0.42422 0.00000 -0.42213 3.13887 D37 -0.58252 -0.00011 -0.42121 0.00000 -0.41821 -1.00074 D38 1.45230 0.00073 -0.44567 0.00000 -0.44746 1.00484 D39 -0.88248 0.00981 0.52031 0.00000 0.51693 -0.36554 D40 -3.00202 0.00630 0.52820 0.00000 0.52421 -2.47781 D41 1.25510 0.00567 0.53578 0.00000 0.53627 1.79137 D42 -3.00431 0.00223 0.51418 0.00000 0.51003 -2.49428 D43 1.15933 -0.00129 0.52207 0.00000 0.51730 1.67664 D44 -0.86673 -0.00192 0.52965 0.00000 0.52936 -0.33737 D45 1.22893 0.00499 0.54382 0.00000 0.54477 1.77370 D46 -0.89061 0.00148 0.55171 0.00000 0.55204 -0.33857 D47 -2.91668 0.00084 0.55929 0.00000 0.56411 -2.35257 D48 -1.88017 -0.00052 -0.06704 0.00000 -0.06709 -1.94725 D49 0.20508 0.00003 -0.05657 0.00000 -0.05665 0.14843 D50 2.26815 0.00025 -0.05795 0.00000 -0.05798 2.21017 D51 0.82163 0.00019 0.00812 0.00000 0.00820 0.82983 D52 2.90688 0.00074 0.01860 0.00000 0.01865 2.92552 D53 -1.31324 0.00097 0.01721 0.00000 0.01731 -1.29593 D54 1.95171 0.00358 0.03775 0.00000 0.03793 1.98964 D55 -1.76099 0.00337 0.03600 0.00000 0.03614 -1.72485 D56 -0.86797 0.00049 -0.01900 0.00000 -0.01911 -0.88708 D57 1.70251 0.00028 -0.02075 0.00000 -0.02090 1.68162 D58 -0.84885 0.00046 -0.00395 0.00000 -0.00390 -0.85276 D59 1.27287 0.00045 -0.00574 0.00000 -0.00571 1.26716 D60 -2.98864 0.00038 -0.00497 0.00000 -0.00495 -2.99358 D61 -2.94414 -0.00057 -0.01892 0.00000 -0.01889 -2.96303 D62 -0.82242 -0.00058 -0.02071 0.00000 -0.02070 -0.84311 D63 1.19926 -0.00065 -0.01995 0.00000 -0.01993 1.17933 D64 1.29356 -0.00033 -0.01867 0.00000 -0.01866 1.27491 D65 -2.86790 -0.00034 -0.02046 0.00000 -0.02046 -2.88836 D66 -0.84622 -0.00041 -0.01969 0.00000 -0.01970 -0.86592 D67 0.96401 0.00012 0.00466 0.00000 0.00467 0.96869 D68 3.10135 0.00013 0.00314 0.00000 0.00313 3.10448 D69 -1.14773 -0.00019 0.00098 0.00000 0.00098 -1.14675 D70 -1.14745 -0.00010 0.00391 0.00000 0.00393 -1.14352 D71 0.98989 -0.00009 0.00239 0.00000 0.00239 0.99228 D72 3.02399 -0.00041 0.00024 0.00000 0.00024 3.02423 D73 3.10613 -0.00010 0.00446 0.00000 0.00449 3.11062 D74 -1.03971 -0.00009 0.00294 0.00000 0.00294 -1.03677 D75 0.99439 -0.00041 0.00079 0.00000 0.00079 0.99518 D76 -0.91690 -0.00085 -0.01570 0.00000 -0.01573 -0.93263 D77 1.17977 0.00021 -0.00838 0.00000 -0.00840 1.17137 D78 -3.05892 -0.00033 -0.01303 0.00000 -0.01306 -3.07198 D79 -3.05888 -0.00061 -0.01225 0.00000 -0.01227 -3.07115 D80 -0.96221 0.00045 -0.00493 0.00000 -0.00494 -0.96715 D81 1.08229 -0.00009 -0.00959 0.00000 -0.00960 1.07269 D82 1.20601 -0.00066 -0.01433 0.00000 -0.01434 1.19168 D83 -2.98050 0.00040 -0.00701 0.00000 -0.00700 -2.98750 D84 -0.93600 -0.00014 -0.01167 0.00000 -0.01167 -0.94767 D85 0.83433 0.00045 0.02591 0.00000 0.02587 0.86020 D86 -1.74080 0.00052 0.02879 0.00000 0.02878 -1.71202 D87 -1.26920 0.00003 0.02416 0.00000 0.02413 -1.24507 D88 2.43885 0.00010 0.02705 0.00000 0.02704 2.46590 D89 2.95181 0.00056 0.02483 0.00000 0.02481 2.97661 D90 0.37667 0.00063 0.02771 0.00000 0.02772 0.40439 Item Value Threshold Converged? Maximum Force 0.025701 0.000450 NO RMS Force 0.003596 0.000300 NO Maximum Displacement 1.515399 0.001800 NO RMS Displacement 0.219571 0.001200 NO Predicted change in Energy=-1.111340D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745496 -0.032774 -2.084190 2 6 0 0.402334 1.164617 -1.252221 3 6 0 1.481798 2.166899 -1.033297 4 6 0 2.848325 1.442453 -1.156206 5 6 0 2.790592 -0.009579 -0.674112 6 6 0 1.769616 -0.895163 -1.428476 7 1 0 3.193274 1.491871 -2.200737 8 1 0 3.804163 -0.445359 -0.764558 9 1 0 1.282836 -1.590795 -0.717669 10 6 0 -0.847928 0.951686 -0.809862 11 6 0 -1.660631 1.492603 0.304640 12 6 0 -1.875181 0.355079 1.329002 13 6 0 -2.353567 -0.955969 0.690071 14 6 0 -1.416048 -1.466710 -0.432581 15 6 0 -1.220503 -0.364087 -1.424583 16 1 0 -1.144466 2.344744 0.795797 17 1 0 -0.915977 0.174711 1.860113 18 1 0 -2.449758 -1.733297 1.467438 19 1 0 -0.439322 -1.772476 -0.005954 20 1 0 0.738145 0.012214 -3.161180 21 1 0 2.288036 -1.545524 -2.160158 22 1 0 2.547837 -0.027491 0.406790 23 1 0 3.604795 1.984092 -0.550083 24 1 0 1.385701 2.674221 -0.057318 25 1 0 -1.822818 -0.369773 -2.325529 26 1 0 -1.848444 -2.368339 -0.898675 27 1 0 -3.365947 -0.810439 0.264157 28 1 0 -2.601464 0.678256 2.095025 29 1 0 -2.625801 1.882387 -0.059817 30 1 0 1.410259 2.968537 -1.797108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497891 0.000000 3 C 2.546582 1.489207 0.000000 4 C 2.731180 2.463592 1.551556 0.000000 5 C 2.484206 2.723366 2.564959 1.531061 0.000000 6 C 1.490805 2.478552 3.100843 2.588860 1.547810 7 H 2.886130 2.965825 2.178929 1.101125 2.178782 8 H 3.356651 3.795033 3.505637 2.151941 1.106982 9 H 2.140922 2.941654 3.776172 3.441464 2.185285 10 C 2.265408 1.343197 2.637098 3.744742 3.765805 11 C 3.717893 2.605228 3.481322 4.739965 4.798738 12 C 4.320678 3.536261 4.486920 5.447031 5.090665 13 C 4.260634 3.983011 5.237587 6.018376 5.405462 14 C 3.075102 3.301849 4.686308 5.212652 4.458406 15 C 2.100000 2.236123 3.723093 4.459930 4.096067 16 H 4.185555 2.824830 3.205382 4.535066 4.815407 17 H 4.284982 3.522000 4.253229 4.987517 4.493875 18 H 5.071044 4.891716 6.076375 6.711079 5.917660 19 H 2.957943 3.299710 4.501646 4.739987 3.739865 20 H 1.077954 2.254978 3.118264 3.243203 3.224674 21 H 2.161854 3.424191 3.962565 3.201539 2.195455 22 H 3.074646 2.962536 2.832956 2.166561 1.107971 23 H 3.820579 3.379392 2.184956 1.110407 2.157090 24 H 3.441787 2.161876 1.104149 2.205465 3.091430 25 H 2.601547 2.908203 4.361772 5.145004 4.913295 26 H 3.686303 4.203900 5.628234 6.053767 5.209110 27 H 4.798277 4.516658 5.835114 6.760927 6.278909 28 H 5.401253 4.523649 5.354949 6.391768 6.100451 29 H 4.373965 3.332660 4.230954 5.600149 5.770113 30 H 3.087425 2.137040 1.109571 2.192651 3.469238 6 7 8 9 10 6 C 0.000000 7 H 2.884635 0.000000 8 H 2.186890 2.487701 0.000000 9 H 1.107297 3.918175 2.769714 0.000000 10 C 3.262679 4.307859 4.857544 3.318564 0.000000 11 C 4.524567 5.462353 5.896002 4.383657 1.481617 12 C 4.738284 6.280174 6.105623 4.236550 2.446615 13 C 4.636009 6.716854 6.347779 3.950716 2.855852 14 C 3.386285 5.755469 5.329537 2.716734 2.512716 15 C 3.036918 4.850610 5.068481 2.875977 1.499318 16 H 4.892470 5.340655 5.891375 4.865269 2.146318 17 H 4.378568 5.925484 5.436277 3.820569 2.781562 18 H 5.185741 7.463312 6.764031 4.327500 3.867957 19 H 2.769956 5.354325 4.510420 1.872264 2.869545 20 H 2.211229 3.023159 3.918372 2.972722 2.987797 21 H 1.107740 3.169680 2.335959 1.758765 4.230086 22 H 2.174093 3.086138 1.767774 2.304030 3.737679 23 H 3.525559 1.770957 2.447035 4.266076 4.578219 24 H 3.842911 3.042945 4.010103 4.317060 2.919340 25 H 3.739829 5.351866 5.839971 3.704213 2.234706 26 H 3.942245 6.481936 5.972252 3.231447 3.468643 27 H 5.407975 7.375616 7.252725 4.814989 3.255614 28 H 5.830698 7.259099 7.104349 5.305433 3.404117 29 H 5.376588 6.212702 6.874554 5.270029 2.142336 30 H 3.897846 2.350021 4.295534 4.687103 3.184611 11 12 13 14 15 11 C 0.000000 12 C 1.545739 0.000000 13 C 2.573756 1.534904 0.000000 14 C 3.059550 2.575441 1.549241 0.000000 15 C 2.575115 2.920279 2.471016 1.496022 0.000000 16 H 1.110768 2.185639 3.516789 4.013708 3.503374 17 H 2.170448 1.111163 2.171197 2.863700 3.342494 18 H 3.518700 2.170396 1.103536 2.179381 3.427768 19 H 3.499829 2.893145 2.194417 1.108826 2.146232 20 H 4.467391 5.206607 5.032712 3.777964 2.644555 21 H 5.558544 5.754902 5.478673 4.087905 3.774481 22 H 4.475748 4.534304 4.996606 4.299799 4.203285 23 H 5.356941 6.017872 6.758995 6.093497 5.437113 24 H 3.287457 4.234814 5.264883 5.013774 4.230015 25 H 3.226846 3.726090 3.117557 2.225306 1.083753 26 H 4.048470 3.518560 2.184961 1.103243 2.165159 27 H 2.865963 2.171339 1.107924 2.172152 2.766587 28 H 2.180322 1.103957 2.169341 3.520637 3.921883 29 H 1.102866 2.196570 2.948339 3.580350 2.980619 30 H 4.003260 5.234199 5.979480 5.433356 4.262166 16 17 18 19 20 16 H 0.000000 17 H 2.427760 0.000000 18 H 4.334202 2.479349 0.000000 19 H 4.253414 2.738785 2.492844 0.000000 20 H 4.964130 5.289226 5.885035 3.811431 0.000000 21 H 5.971090 5.421023 5.970042 3.482899 2.414696 22 H 4.405896 3.761787 5.386158 3.484028 4.000871 23 H 4.949439 5.433258 7.385593 5.546420 4.350151 24 H 2.690372 3.901514 6.038364 4.806919 4.139996 25 H 4.191830 4.317224 4.079075 3.043364 2.720801 26 H 5.057664 3.866201 2.522568 1.771335 4.180479 27 H 3.895228 3.085441 1.771710 3.092508 5.408629 28 H 2.566713 1.774713 2.496492 3.885236 6.262929 29 H 1.772062 3.086387 3.928953 4.259297 4.942886 30 H 3.693087 5.156753 6.903929 5.395034 3.324496 21 22 23 24 25 21 H 0.000000 22 H 2.993517 0.000000 23 H 4.096875 2.465611 0.000000 24 H 4.800249 2.977449 2.375600 0.000000 25 H 4.278885 5.165786 6.176720 4.970440 0.000000 26 H 4.402139 5.148892 6.985913 6.049379 2.455776 27 H 6.195577 5.967092 7.554048 5.901217 3.046623 28 H 6.852662 5.464752 6.871641 4.951155 4.609333 29 H 6.348842 5.534608 6.250682 4.088906 3.294003 30 H 4.612921 3.889400 2.709278 1.764680 4.677214 26 27 28 29 30 26 H 0.000000 27 H 2.466181 0.000000 28 H 4.337167 2.480469 0.000000 29 H 4.401890 2.811421 2.468576 0.000000 30 H 6.317323 6.429745 6.040530 4.526332 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042618 -0.824270 0.967539 2 6 0 -0.703769 0.597492 0.639738 3 6 0 -1.832609 1.489656 0.255680 4 6 0 -2.964903 0.610717 -0.338210 5 6 0 -2.429646 -0.615362 -1.082776 6 6 0 -1.564038 -1.563047 -0.217716 7 1 0 -3.650368 0.307170 0.468309 8 1 0 -3.291372 -1.170818 -1.500276 9 1 0 -0.723109 -1.955210 -0.821996 10 6 0 0.636693 0.669877 0.685560 11 6 0 1.644713 1.607077 0.137161 12 6 0 2.441347 0.858454 -0.955656 13 6 0 2.943969 -0.519931 -0.504704 14 6 0 1.812584 -1.445180 0.009133 15 6 0 1.052057 -0.717833 1.072452 16 1 0 1.156741 2.502197 -0.303802 17 1 0 1.787631 0.736383 -1.845844 18 1 0 3.468948 -1.014207 -1.340097 19 1 0 1.134222 -1.719218 -0.824068 20 1 0 -1.416583 -1.101540 1.939782 21 1 0 -2.147640 -2.456437 0.079523 22 1 0 -1.831845 -0.282766 -1.954334 23 1 0 -3.565043 1.218402 -1.047826 24 1 0 -1.519358 2.272108 -0.457613 25 1 0 1.293071 -0.922912 2.108973 26 1 0 2.243479 -2.389286 0.383485 27 1 0 3.690066 -0.393490 0.304523 28 1 0 3.297913 1.475652 -1.278276 29 1 0 2.315618 1.977946 0.930040 30 1 0 -2.205051 2.030121 1.150292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6975449 0.6889135 0.5982323 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 417.0849442055 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.006236 0.005173 -0.003989 Ang= -1.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 0.021179 -0.013315 0.006338 Ang= 2.96 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) = 0.627479395924E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.068141208 -0.013557345 0.020229979 2 6 0.003228549 0.009185194 -0.005648472 3 6 -0.000957909 -0.002441484 -0.001435141 4 6 -0.001828680 0.008445274 0.005426352 5 6 0.004076861 -0.005962084 0.002223780 6 6 0.005205327 -0.001381375 -0.001543439 7 1 0.000268597 -0.001213838 -0.001927489 8 1 -0.000754433 -0.001656419 0.000104678 9 1 -0.001134748 -0.001578776 0.002454957 10 6 0.005456591 -0.005381343 0.002389071 11 6 0.001520372 0.002738910 0.001241668 12 6 0.002375974 0.000854424 0.001385736 13 6 -0.000303418 -0.001940233 -0.003004786 14 6 -0.002190579 0.003602177 0.001277616 15 6 0.058777132 0.009345511 -0.024796466 16 1 -0.001475289 -0.000577408 -0.000674619 17 1 -0.001398345 0.000066514 -0.000459142 18 1 -0.000177066 -0.000549722 0.000589731 19 1 0.001548128 -0.000316373 0.000577400 20 1 -0.002438283 0.001562419 0.001017255 21 1 -0.000518457 0.001574989 -0.000160195 22 1 -0.000480628 0.000638489 -0.000282526 23 1 -0.001048710 0.000316711 -0.001983874 24 1 -0.000383136 -0.001592851 0.000799934 25 1 0.002340002 0.000085657 0.001931641 26 1 0.000235208 -0.000654460 -0.000578760 27 1 0.000008345 -0.000003551 0.000441711 28 1 -0.000221897 0.000455522 0.000417982 29 1 -0.001895420 -0.000106319 -0.000649312 30 1 0.000307121 0.000041790 0.000634729 ------------------------------------------------------------------- Cartesian Forces: Max 0.068141208 RMS 0.010488861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061949480 RMS 0.004941553 Search for a local minimum. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00461 0.00793 0.00804 0.01284 Eigenvalues --- 0.01466 0.01639 0.01916 0.02173 0.02713 Eigenvalues --- 0.02958 0.03046 0.03371 0.04118 0.04315 Eigenvalues --- 0.04583 0.04693 0.04735 0.04998 0.05162 Eigenvalues --- 0.05198 0.05478 0.05858 0.06025 0.06166 Eigenvalues --- 0.06570 0.07627 0.08003 0.08079 0.08386 Eigenvalues --- 0.08411 0.08638 0.08664 0.08875 0.08917 Eigenvalues --- 0.09134 0.09367 0.09485 0.09564 0.11161 Eigenvalues --- 0.11556 0.12307 0.12401 0.13683 0.14164 Eigenvalues --- 0.16309 0.17248 0.18581 0.18891 0.21318 Eigenvalues --- 0.22661 0.24229 0.26860 0.27189 0.27463 Eigenvalues --- 0.28031 0.28750 0.29226 0.32045 0.32693 Eigenvalues --- 0.32747 0.32820 0.32865 0.32918 0.32929 Eigenvalues --- 0.32970 0.33026 0.33074 0.33102 0.33112 Eigenvalues --- 0.33183 0.33222 0.33291 0.33633 0.33919 Eigenvalues --- 0.35260 0.36684 0.36938 0.41919 0.46296 Eigenvalues --- 0.47414 0.503711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.68595349D-04 EMin= 7.70295137D-04 Quartic linear search produced a step of -0.08143. Iteration 1 RMS(Cart)= 0.01825857 RMS(Int)= 0.00026181 Iteration 2 RMS(Cart)= 0.00025925 RMS(Int)= 0.00020662 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020662 Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83060 -0.00153 -0.00006 -0.00104 -0.00125 2.82935 R2 2.81721 0.00465 -0.00002 0.00612 0.00608 2.82329 R3 3.96842 -0.06195 0.00000 0.00000 0.00000 3.96842 R4 2.03704 -0.00093 -0.00011 -0.00084 -0.00095 2.03609 R5 2.81419 -0.00362 -0.00105 -0.00161 -0.00288 2.81132 R6 2.53827 -0.00595 0.00000 0.00000 0.00000 2.53827 R7 2.93202 -0.00091 -0.00039 0.00159 0.00121 2.93323 R8 2.08654 0.00001 0.00012 0.00075 0.00087 2.08741 R9 2.09678 -0.00043 0.00042 -0.00275 -0.00233 2.09445 R10 2.89329 0.00716 0.00138 0.00901 0.01058 2.90386 R11 2.08083 0.00186 0.00051 0.00072 0.00123 2.08206 R12 2.09836 -0.00164 -0.00013 -0.00237 -0.00250 2.09586 R13 2.92494 0.00164 0.00005 0.00170 0.00196 2.92689 R14 2.09189 -0.00005 -0.00008 -0.00047 -0.00055 2.09135 R15 2.09376 -0.00018 0.00001 -0.00032 -0.00031 2.09345 R16 2.09249 0.00307 0.00032 0.00106 0.00138 2.09386 R17 2.09332 -0.00106 -0.00026 -0.00102 -0.00128 2.09205 R18 2.79985 0.00132 0.00021 0.00004 0.00025 2.80011 R19 2.83330 -0.00103 -0.00013 0.00032 0.00021 2.83351 R20 2.92102 0.00018 -0.00005 0.00023 0.00017 2.92120 R21 2.09905 -0.00143 -0.00033 -0.00107 -0.00140 2.09765 R22 2.08412 0.00184 0.00036 0.00119 0.00155 2.08567 R23 2.90055 0.00234 0.00032 0.00085 0.00116 2.90171 R24 2.09979 -0.00144 -0.00019 -0.00144 -0.00163 2.09817 R25 2.08618 0.00057 0.00004 0.00046 0.00050 2.08667 R26 2.92764 -0.00062 -0.00008 -0.00181 -0.00190 2.92574 R27 2.08538 0.00082 0.00009 0.00042 0.00051 2.08589 R28 2.09367 -0.00018 -0.00011 -0.00002 -0.00014 2.09354 R29 2.82707 -0.00085 -0.00019 0.00060 0.00041 2.82748 R30 2.09538 0.00167 -0.00012 0.00168 0.00156 2.09693 R31 2.08483 0.00069 0.00020 -0.00034 -0.00013 2.08469 R32 2.04800 -0.00291 -0.00028 -0.00259 -0.00288 2.04512 A1 1.95573 -0.00116 -0.00121 0.01071 0.01001 1.96574 A2 2.11765 -0.00239 -0.00062 -0.00744 -0.00833 2.10932 A3 2.05813 0.00262 0.00132 -0.00274 -0.00150 2.05663 A4 2.04160 0.00540 0.00073 0.00734 0.00792 2.04951 A5 1.84361 -0.01198 -0.00065 -0.00316 -0.00386 1.83975 A6 2.39349 0.00656 -0.00019 -0.00655 -0.00687 2.38662 A7 1.88864 -0.00095 0.00239 0.00502 0.00788 1.89653 A8 1.95637 0.00022 -0.00049 -0.00919 -0.00968 1.94669 A9 1.91592 0.00011 -0.00079 0.00550 0.00438 1.92030 A10 1.94036 -0.00007 -0.00051 -0.00563 -0.00628 1.93408 A11 1.91728 0.00051 -0.00072 0.00362 0.00272 1.92000 A12 1.84513 0.00025 -0.00002 0.00087 0.00094 1.84608 A13 1.96564 0.00035 0.00510 -0.00437 0.00163 1.96726 A14 1.90721 -0.00046 -0.00105 -0.00020 -0.00152 1.90568 A15 1.90606 0.00020 -0.00104 -0.00012 -0.00145 1.90461 A16 1.93164 -0.00049 -0.00170 -0.00396 -0.00579 1.92585 A17 1.89275 0.00039 -0.00110 0.00904 0.00757 1.90032 A18 1.85719 0.00000 -0.00061 -0.00004 -0.00046 1.85673 A19 1.99767 -0.00023 0.00330 -0.00691 -0.00222 1.99545 A20 1.88924 0.00172 -0.00090 0.00909 0.00769 1.89694 A21 1.90792 -0.00075 -0.00060 0.00038 -0.00059 1.90733 A22 1.91655 -0.00046 -0.00114 -0.00394 -0.00552 1.91104 A23 1.89832 -0.00036 -0.00079 0.00078 -0.00040 1.89792 A24 1.84830 0.00009 -0.00013 0.00121 0.00129 1.84959 A25 1.91402 0.00026 0.00066 0.00623 0.00808 1.92210 A26 1.92172 0.00050 -0.00048 0.00210 0.00121 1.92293 A27 1.95045 -0.00089 0.00011 -0.00504 -0.00522 1.94522 A28 1.91406 -0.00173 -0.00048 -0.00266 -0.00350 1.91055 A29 1.92744 0.00129 -0.00011 -0.00398 -0.00441 1.92303 A30 1.83476 0.00054 0.00024 0.00310 0.00350 1.83826 A31 2.34679 0.00640 0.00082 0.00211 0.00286 2.34965 A32 1.80842 -0.00823 0.00065 0.00318 0.00389 1.81231 A33 2.08575 0.00225 -0.00058 -0.00153 -0.00216 2.08359 A34 1.88175 -0.00140 0.00013 -0.00127 -0.00114 1.88060 A35 1.93671 0.00114 0.00054 0.00181 0.00235 1.93905 A36 1.93959 0.00001 -0.00064 -0.00051 -0.00116 1.93843 A37 1.91350 0.00023 0.00014 0.00308 0.00322 1.91672 A38 1.93651 0.00031 -0.00015 -0.00307 -0.00323 1.93329 A39 1.85632 -0.00024 -0.00001 0.00005 0.00005 1.85637 A40 1.97793 -0.00010 -0.00016 -0.00196 -0.00213 1.97580 A41 1.89272 0.00021 0.00016 0.00176 0.00192 1.89464 A42 1.91317 -0.00016 0.00001 -0.00049 -0.00048 1.91269 A43 1.90643 -0.00031 -0.00008 0.00060 0.00053 1.90695 A44 1.91118 0.00046 0.00012 0.00015 0.00027 1.91144 A45 1.85853 -0.00010 -0.00004 0.00008 0.00004 1.85857 A46 1.97646 -0.00044 -0.00039 0.00010 -0.00030 1.97617 A47 1.91304 -0.00016 -0.00003 -0.00013 -0.00016 1.91288 A48 1.90988 0.00027 0.00009 -0.00068 -0.00060 1.90928 A49 1.90815 0.00022 0.00016 -0.00042 -0.00025 1.90790 A50 1.89409 0.00031 0.00031 0.00109 0.00140 1.89550 A51 1.85842 -0.00017 -0.00013 0.00005 -0.00008 1.85835 A52 1.89297 0.00116 -0.00021 0.00250 0.00229 1.89526 A53 1.92319 -0.00030 -0.00004 -0.00081 -0.00084 1.92235 A54 1.91601 0.00007 0.00009 0.00082 0.00092 1.91692 A55 1.92115 -0.00018 0.00045 -0.00094 -0.00050 1.92066 A56 1.95350 -0.00084 -0.00006 -0.00132 -0.00138 1.95212 A57 1.85712 0.00005 -0.00023 -0.00034 -0.00057 1.85655 A58 1.99043 -0.00156 -0.00014 -0.00332 -0.00345 1.98698 A59 2.07551 0.00072 -0.00006 0.00154 0.00148 2.07698 A60 2.06546 0.00064 0.00012 0.00150 0.00161 2.06707 D1 1.14176 -0.00164 -0.00090 -0.03229 -0.03288 1.10888 D2 -1.91561 -0.00173 0.00008 -0.00963 -0.00920 -1.92480 D3 -1.42294 -0.00096 -0.00046 -0.03283 -0.03320 -1.45614 D4 1.80288 -0.00105 0.00052 -0.01017 -0.00952 1.79336 D5 -0.63368 0.00339 -0.01736 0.05053 0.03314 -0.60054 D6 1.47396 0.00173 -0.01784 0.05255 0.03475 1.50871 D7 -2.77702 0.00217 -0.01777 0.05464 0.03666 -2.74037 D8 1.95254 0.00098 -0.01846 0.04913 0.03081 1.98335 D9 -2.22301 -0.00068 -0.01894 0.05115 0.03242 -2.19058 D10 -0.19080 -0.00024 -0.01888 0.05324 0.03433 -0.15648 D11 -0.45408 0.00020 0.00575 0.00265 0.00835 -0.44573 D12 -2.59998 0.00082 0.00503 0.01227 0.01714 -2.58283 D13 1.63822 0.00031 0.00585 0.01330 0.01911 1.65733 D14 2.56814 -0.00091 0.00436 -0.02881 -0.02437 2.54376 D15 0.42224 -0.00030 0.00365 -0.01919 -0.01558 0.40665 D16 -1.62275 -0.00081 0.00446 -0.01816 -0.01361 -1.63637 D17 2.79556 0.00115 0.00289 0.01129 0.01432 2.80988 D18 -0.02112 0.00001 -0.00058 -0.00253 -0.00298 -0.02410 D19 -0.23560 0.00151 0.00410 0.03986 0.04384 -0.19175 D20 -3.05228 0.00037 0.00064 0.02604 0.02654 -3.02574 D21 -0.56714 -0.00010 0.00508 0.00187 0.00663 -0.56051 D22 1.58715 -0.00083 0.00568 -0.00641 -0.00081 1.58635 D23 -2.67102 -0.00097 0.00383 -0.00663 -0.00301 -2.67404 D24 1.58846 -0.00053 0.00577 -0.00989 -0.00424 1.58422 D25 -2.54044 -0.00125 0.00638 -0.01817 -0.01168 -2.55211 D26 -0.51543 -0.00139 0.00453 -0.01839 -0.01388 -0.52931 D27 -2.65858 0.00005 0.00502 -0.00997 -0.00518 -2.66376 D28 -0.50429 -0.00068 0.00562 -0.01825 -0.01261 -0.51690 D29 1.52072 -0.00082 0.00377 -0.01847 -0.01482 1.50590 D30 1.02735 -0.00164 -0.02449 0.01768 -0.00665 1.02070 D31 -3.11225 -0.00109 -0.02440 0.01469 -0.00953 -3.12178 D32 -1.10667 -0.00045 -0.02534 0.02123 -0.00413 -1.11080 D33 -1.11328 -0.00093 -0.02550 0.02398 -0.00158 -1.11486 D34 1.03030 -0.00039 -0.02541 0.02099 -0.00446 1.02585 D35 3.03588 0.00026 -0.02636 0.02753 0.00094 3.03682 D36 3.13887 -0.00089 -0.02325 0.02094 -0.00220 3.13667 D37 -1.00074 -0.00034 -0.02316 0.01795 -0.00507 -1.00581 D38 1.00484 0.00030 -0.02410 0.02449 0.00032 1.00516 D39 -0.36554 0.00102 0.02859 -0.04528 -0.01685 -0.38239 D40 -2.47781 0.00132 0.02907 -0.05014 -0.02124 -2.49905 D41 1.79137 0.00094 0.02912 -0.05007 -0.02093 1.77044 D42 -2.49428 -0.00073 0.02832 -0.04927 -0.02114 -2.51542 D43 1.67664 -0.00042 0.02880 -0.05413 -0.02553 1.65111 D44 -0.33737 -0.00080 0.02884 -0.05406 -0.02522 -0.36259 D45 1.77370 -0.00038 0.02951 -0.04900 -0.01945 1.75425 D46 -0.33857 -0.00008 0.02999 -0.05386 -0.02384 -0.36241 D47 -2.35257 -0.00046 0.03004 -0.05379 -0.02353 -2.37611 D48 -1.94725 0.00037 -0.00364 -0.00630 -0.00995 -1.95720 D49 0.14843 0.00044 -0.00307 -0.00225 -0.00532 0.14311 D50 2.21017 0.00089 -0.00315 -0.00135 -0.00450 2.20567 D51 0.82983 0.00041 0.00044 0.00998 0.01042 0.84025 D52 2.92552 0.00048 0.00101 0.01403 0.01504 2.94056 D53 -1.29593 0.00093 0.00093 0.01493 0.01586 -1.28007 D54 1.98964 0.00211 0.00204 0.00590 0.00794 1.99757 D55 -1.72485 0.00195 0.00195 0.00585 0.00780 -1.71705 D56 -0.88708 -0.00016 -0.00102 -0.00602 -0.00704 -0.89412 D57 1.68162 -0.00032 -0.00112 -0.00607 -0.00718 1.67444 D58 -0.85276 0.00084 -0.00022 -0.00544 -0.00567 -0.85843 D59 1.26716 0.00052 -0.00031 -0.00472 -0.00504 1.26212 D60 -2.99358 0.00043 -0.00027 -0.00390 -0.00418 -2.99776 D61 -2.96303 0.00017 -0.00103 -0.00869 -0.00972 -2.97275 D62 -0.84311 -0.00015 -0.00113 -0.00796 -0.00909 -0.85220 D63 1.17933 -0.00024 -0.00109 -0.00714 -0.00823 1.17110 D64 1.27491 0.00013 -0.00102 -0.00880 -0.00982 1.26509 D65 -2.88836 -0.00018 -0.00111 -0.00808 -0.00919 -2.89755 D66 -0.86592 -0.00028 -0.00107 -0.00726 -0.00833 -0.87425 D67 0.96869 0.00005 0.00025 -0.00051 -0.00026 0.96842 D68 3.10448 -0.00010 0.00017 -0.00108 -0.00091 3.10358 D69 -1.14675 -0.00025 0.00005 -0.00149 -0.00143 -1.14819 D70 -1.14352 0.00006 0.00021 -0.00188 -0.00167 -1.14519 D71 0.99228 -0.00009 0.00013 -0.00245 -0.00232 0.98996 D72 3.02423 -0.00023 0.00001 -0.00285 -0.00284 3.02139 D73 3.11062 0.00011 0.00024 -0.00240 -0.00216 3.10845 D74 -1.03677 -0.00004 0.00016 -0.00297 -0.00281 -1.03958 D75 0.99518 -0.00019 0.00004 -0.00338 -0.00334 0.99184 D76 -0.93263 -0.00063 -0.00085 0.00166 0.00081 -0.93183 D77 1.17137 -0.00032 -0.00045 0.00157 0.00112 1.17249 D78 -3.07198 -0.00038 -0.00071 0.00117 0.00047 -3.07151 D79 -3.07115 -0.00027 -0.00067 0.00207 0.00140 -3.06975 D80 -0.96715 0.00004 -0.00027 0.00198 0.00171 -0.96543 D81 1.07269 -0.00002 -0.00052 0.00159 0.00106 1.07375 D82 1.19168 -0.00036 -0.00078 0.00163 0.00085 1.19253 D83 -2.98750 -0.00004 -0.00038 0.00155 0.00116 -2.98634 D84 -0.94767 -0.00011 -0.00064 0.00115 0.00052 -0.94715 D85 0.86020 0.00000 0.00141 0.00032 0.00175 0.86195 D86 -1.71202 0.00012 0.00157 0.00035 0.00192 -1.71010 D87 -1.24507 -0.00024 0.00132 0.00033 0.00165 -1.24341 D88 2.46590 -0.00012 0.00147 0.00035 0.00182 2.46772 D89 2.97661 0.00033 0.00135 0.00220 0.00355 2.98017 D90 0.40439 0.00046 0.00151 0.00222 0.00373 0.40812 Item Value Threshold Converged? Maximum Force 0.006643 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.083038 0.001800 NO RMS Displacement 0.018248 0.001200 NO Predicted change in Energy=-4.466981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740234 -0.035938 -2.090886 2 6 0 0.399988 1.164871 -1.263853 3 6 0 1.478626 2.161616 -1.026697 4 6 0 2.850809 1.444867 -1.139404 5 6 0 2.795234 -0.019375 -0.676559 6 6 0 1.782291 -0.896274 -1.453677 7 1 0 3.205890 1.504201 -2.180706 8 1 0 3.807479 -0.457887 -0.765089 9 1 0 1.309298 -1.618042 -0.758661 10 6 0 -0.846513 0.946581 -0.813563 11 6 0 -1.664683 1.496131 0.292864 12 6 0 -1.875237 0.368082 1.328609 13 6 0 -2.352830 -0.948988 0.700076 14 6 0 -1.416695 -1.466006 -0.419467 15 6 0 -1.221580 -0.371881 -1.421240 16 1 0 -1.158407 2.358994 0.773816 17 1 0 -0.916494 0.193499 1.860682 18 1 0 -2.445874 -1.720860 1.483625 19 1 0 -0.438781 -1.767994 0.009264 20 1 0 0.713952 0.008828 -3.167084 21 1 0 2.310258 -1.515716 -2.204100 22 1 0 2.541648 -0.052950 0.401308 23 1 0 3.596153 1.987964 -0.523312 24 1 0 1.370408 2.649585 -0.041640 25 1 0 -1.823974 -0.382898 -2.320252 26 1 0 -1.847623 -2.371513 -0.879193 27 1 0 -3.366553 -0.807927 0.276047 28 1 0 -2.601898 0.697360 2.092050 29 1 0 -2.633536 1.871879 -0.078970 30 1 0 1.413763 2.976385 -1.775266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497228 0.000000 3 C 2.550875 1.487684 0.000000 4 C 2.748204 2.469900 1.552198 0.000000 5 C 2.494719 2.735792 2.571532 1.536658 0.000000 6 C 1.494020 2.488999 3.102454 2.592574 1.548845 7 H 2.908531 2.971338 2.178847 1.101777 2.179995 8 H 3.368051 3.806981 3.514797 2.162361 1.106693 9 H 2.145160 2.970971 3.792932 3.450019 2.184144 10 C 2.261562 1.343197 2.632111 3.744950 3.770168 11 C 3.716601 2.606908 3.473399 4.737477 4.809096 12 C 4.323987 3.540110 4.473547 5.439307 5.097462 13 C 4.264994 3.987910 5.228543 6.015986 5.409424 14 C 3.080759 3.306787 4.680946 5.215657 4.460851 15 C 2.100000 2.239612 3.723625 4.468149 4.100440 16 H 4.188920 2.829598 3.199179 4.535400 4.836477 17 H 4.290953 3.526955 4.236395 4.975843 4.501093 18 H 5.076157 4.896428 6.064407 6.704995 5.918671 19 H 2.966601 3.305458 4.493495 4.739547 3.739903 20 H 1.077450 2.248843 3.130572 3.277171 3.245805 21 H 2.160449 3.423265 3.949768 3.192308 2.192629 22 H 3.075128 2.973644 2.841394 2.170905 1.107804 23 H 3.835328 3.382507 2.183455 1.109082 2.166648 24 H 3.436359 2.154042 1.104610 2.201821 3.091375 25 H 2.597721 2.908191 4.365203 5.156425 4.916397 26 H 3.690544 4.207818 5.624495 6.058690 5.208622 27 H 4.802504 4.522174 5.830188 6.762704 6.284656 28 H 5.404121 4.526806 5.340534 6.382246 6.108022 29 H 4.366909 3.332579 4.229895 5.602223 5.779750 30 H 3.102796 2.137958 1.108337 2.194303 3.477096 6 7 8 9 10 6 C 0.000000 7 H 2.884005 0.000000 8 H 2.183511 2.493125 0.000000 9 H 1.108025 3.920163 2.754434 0.000000 10 C 3.273603 4.313003 4.861535 3.350795 0.000000 11 C 4.544848 5.462700 5.906099 4.432645 1.481752 12 C 4.766259 6.278846 6.112205 4.294489 2.445779 13 C 4.662688 6.724315 6.351164 3.998340 2.855394 14 C 3.409941 5.769955 5.331768 2.751218 2.510178 15 C 3.049473 4.868159 5.072412 2.897805 1.499429 16 H 4.919980 5.339191 5.912958 4.924923 2.147548 17 H 4.410899 5.919866 5.443794 3.885458 2.779140 18 H 5.213930 7.467983 6.764335 4.374898 3.866558 19 H 2.798795 5.365338 4.510734 1.915195 2.865694 20 H 2.212763 3.069013 3.944276 2.966757 2.975482 21 H 1.107064 3.150017 2.330542 1.761161 4.238125 22 H 2.174578 3.087512 1.768271 2.305152 3.735587 23 H 3.531926 1.770109 2.466841 4.276491 4.572309 24 H 3.838830 3.042450 4.014857 4.327874 2.900143 25 H 3.744283 5.374025 5.842723 3.712350 2.234514 26 H 3.960131 6.500237 5.971194 3.247829 3.466450 27 H 5.432343 7.387732 7.257632 4.857004 3.258243 28 H 5.859434 7.255194 7.111817 5.365173 3.403832 29 H 5.389993 6.217024 6.883694 5.309187 2.142255 30 H 3.903424 2.354448 4.306339 4.706714 3.186507 11 12 13 14 15 11 C 0.000000 12 C 1.545832 0.000000 13 C 2.572543 1.535520 0.000000 14 C 3.056660 2.574861 1.548235 0.000000 15 C 2.573706 2.921726 2.472400 1.496238 0.000000 16 H 1.110028 2.187549 3.517788 4.015129 3.504275 17 H 2.171334 1.110301 2.171485 2.864130 3.344211 18 H 3.518125 2.171022 1.103808 2.178513 3.428830 19 H 3.498254 2.892559 2.193530 1.109650 2.146682 20 H 4.454348 5.200405 5.027673 3.776797 2.634236 21 H 5.577294 5.791985 5.522663 4.132501 3.794089 22 H 4.483819 4.532772 4.984783 4.282392 4.193481 23 H 5.346442 5.999144 6.746315 6.088459 5.439274 24 H 3.264066 4.197267 5.230906 4.984856 4.213189 25 H 3.222499 3.725692 3.118097 2.225305 1.082230 26 H 4.045474 3.518598 2.184697 1.103172 2.164318 27 H 2.864495 2.171384 1.107851 2.172270 2.769807 28 H 2.180247 1.104220 2.170274 3.520309 3.923233 29 H 1.103686 2.194927 2.939899 3.569050 2.971493 30 H 3.993137 5.220613 5.976880 5.439165 4.275659 16 17 18 19 20 16 H 0.000000 17 H 2.434988 0.000000 18 H 4.336659 2.479102 0.000000 19 H 4.258454 2.739236 2.490860 0.000000 20 H 4.955775 5.288752 5.882637 3.817732 0.000000 21 H 5.992746 5.464046 6.021809 3.538338 2.408270 22 H 4.432454 3.761550 5.369237 3.460929 4.009702 23 H 4.942272 5.409946 7.368125 5.538190 4.383331 24 H 2.672886 3.857604 5.999270 4.773967 4.144024 25 H 4.187387 4.316940 4.079998 3.043665 2.704005 26 H 5.058177 3.866937 2.522729 1.771560 4.178772 27 H 3.892694 3.084917 1.771818 3.092693 5.401182 28 H 2.565625 1.774258 2.498462 3.885234 6.255192 29 H 1.772154 3.086656 3.922333 4.251284 4.920680 30 H 3.673561 5.137574 6.897918 5.396813 3.351610 21 22 23 24 25 21 H 0.000000 22 H 2.996895 0.000000 23 H 4.093208 2.476335 0.000000 24 H 4.786365 2.978540 2.371432 0.000000 25 H 4.288198 5.155037 6.182860 4.959043 0.000000 26 H 4.446992 5.126511 6.983293 6.022346 2.455973 27 H 6.235245 5.957560 7.545546 5.873170 3.049749 28 H 6.890855 5.466044 6.849935 4.913556 4.608745 29 H 6.358701 5.542397 6.246595 4.078945 3.280664 30 H 4.600715 3.896982 2.703181 1.764692 4.697311 26 27 28 29 30 26 H 0.000000 27 H 2.467090 0.000000 28 H 4.337649 2.479607 0.000000 29 H 4.389122 2.800841 2.468568 0.000000 30 H 6.327685 6.432754 6.022924 4.525261 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041705 -0.826155 0.973212 2 6 0 -0.702438 0.596415 0.652458 3 6 0 -1.819688 1.494264 0.253934 4 6 0 -2.959184 0.630959 -0.350690 5 6 0 -2.435344 -0.613138 -1.084946 6 6 0 -1.590062 -1.565688 -0.203433 7 1 0 -3.655625 0.337612 0.451077 8 1 0 -3.297106 -1.166050 -1.504974 9 1 0 -0.763556 -1.990869 -0.806615 10 6 0 0.638780 0.660172 0.687795 11 6 0 1.650583 1.600916 0.152216 12 6 0 2.441750 0.863503 -0.952263 13 6 0 2.943252 -0.520603 -0.515723 14 6 0 1.812155 -1.447319 -0.006948 15 6 0 1.054078 -0.730244 1.065363 16 1 0 1.169163 2.507189 -0.270947 17 1 0 1.786499 0.751898 -1.841622 18 1 0 3.463795 -1.008428 -1.358013 19 1 0 1.130998 -1.712660 -0.841778 20 1 0 -1.398547 -1.102016 1.951713 21 1 0 -2.198877 -2.434711 0.112376 22 1 0 -1.824556 -0.295557 -1.952881 23 1 0 -3.544026 1.248231 -1.062728 24 1 0 -1.485388 2.262743 -0.465681 25 1 0 1.296800 -0.943100 2.098321 26 1 0 2.241165 -2.395931 0.357845 27 1 0 3.693198 -0.402522 0.291105 28 1 0 3.298740 1.483028 -1.270162 29 1 0 2.327302 1.952181 0.950205 30 1 0 -2.193036 2.050472 1.136914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6911211 0.6879782 0.5972749 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 416.8334615008 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001504 -0.000396 0.001696 Ang= -0.26 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) = 0.620184568731E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.065705376 -0.014282642 0.021074786 2 6 0.003363121 0.006642848 -0.003841865 3 6 -0.000046508 -0.002349514 -0.000442257 4 6 -0.002844412 0.004829192 0.004522530 5 6 0.002506000 -0.002934324 0.001012101 6 6 0.003490147 0.000347654 -0.001203257 7 1 0.000235997 -0.001170953 -0.001637121 8 1 -0.000626824 -0.000657224 0.000061397 9 1 -0.000986761 -0.001115807 0.001684080 10 6 0.004389803 -0.004253838 0.001721791 11 6 0.001170293 0.002432220 0.001120800 12 6 0.001916461 0.000861147 0.001212130 13 6 -0.000445637 -0.001618920 -0.002495487 14 6 -0.001007041 0.003058366 0.000824354 15 6 0.059555142 0.009691589 -0.024076305 16 1 -0.001283705 -0.000599709 -0.000498864 17 1 -0.001079576 0.000059932 -0.000361606 18 1 -0.000188728 -0.000449453 0.000534857 19 1 0.000992889 -0.000185943 0.000381284 20 1 -0.002034473 0.001230376 0.000512019 21 1 -0.000553546 0.001124726 -0.000291383 22 1 -0.000387555 0.000858884 -0.000419277 23 1 -0.000816841 -0.000265300 -0.001477007 24 1 -0.000272699 -0.001008598 0.000856883 25 1 0.001762449 0.000068858 0.001468064 26 1 0.000158027 -0.000741462 -0.000528782 27 1 0.000009300 -0.000032146 0.000386023 28 1 -0.000142986 0.000366110 0.000344299 29 1 -0.001565774 -0.000051962 -0.000629983 30 1 0.000438814 0.000145894 0.000185794 ------------------------------------------------------------------- Cartesian Forces: Max 0.065705376 RMS 0.010250367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062084964 RMS 0.004887789 Search for a local minimum. Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -7.29D-04 DEPred=-4.47D-04 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.5227D+00 4.4469D-01 Trust test= 1.63D+00 RLast= 1.48D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00462 0.00762 0.00798 0.00986 Eigenvalues --- 0.01404 0.01647 0.01809 0.02166 0.02566 Eigenvalues --- 0.02928 0.02983 0.03367 0.04093 0.04276 Eigenvalues --- 0.04379 0.04694 0.04716 0.04812 0.05017 Eigenvalues --- 0.05198 0.05475 0.05687 0.06027 0.06135 Eigenvalues --- 0.06490 0.07494 0.07728 0.08077 0.08369 Eigenvalues --- 0.08393 0.08647 0.08691 0.08885 0.09012 Eigenvalues --- 0.09222 0.09432 0.09496 0.09587 0.11062 Eigenvalues --- 0.11575 0.12300 0.12409 0.13657 0.13833 Eigenvalues --- 0.16190 0.17191 0.17648 0.18917 0.21249 Eigenvalues --- 0.22653 0.24257 0.26783 0.26974 0.27478 Eigenvalues --- 0.27929 0.28789 0.29491 0.32110 0.32640 Eigenvalues --- 0.32766 0.32778 0.32844 0.32880 0.32932 Eigenvalues --- 0.32948 0.32989 0.33055 0.33096 0.33120 Eigenvalues --- 0.33198 0.33229 0.33345 0.33439 0.33768 Eigenvalues --- 0.35513 0.36360 0.37086 0.38525 0.42563 Eigenvalues --- 0.47366 0.515601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.69110455D-04 EMin= 7.03740831D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06819032 RMS(Int)= 0.00260756 Iteration 2 RMS(Cart)= 0.00378326 RMS(Int)= 0.00056772 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00056770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056770 Iteration 1 RMS(Cart)= 0.00010428 RMS(Int)= 0.00001455 Iteration 2 RMS(Cart)= 0.00001935 RMS(Int)= 0.00001561 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00001602 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82935 -0.00154 -0.00251 0.00428 0.00204 2.83139 R2 2.82329 0.00152 0.01215 -0.00520 0.00652 2.82981 R3 3.96842 -0.06208 0.00000 0.00000 0.00000 3.96842 R4 2.03609 -0.00041 -0.00190 0.00197 0.00007 2.03615 R5 2.81132 -0.00311 -0.00576 -0.00101 -0.00602 2.80529 R6 2.53827 -0.00584 0.00000 0.00000 0.00000 2.53827 R7 2.93323 -0.00198 0.00243 -0.00610 -0.00319 2.93004 R8 2.08741 0.00035 0.00174 0.00276 0.00450 2.09191 R9 2.09445 -0.00004 -0.00466 -0.00112 -0.00579 2.08867 R10 2.90386 0.00282 0.02115 -0.01559 0.00531 2.90917 R11 2.08206 0.00156 0.00246 0.00255 0.00502 2.08707 R12 2.09586 -0.00150 -0.00501 -0.00492 -0.00993 2.08593 R13 2.92689 0.00083 0.00391 -0.00369 -0.00047 2.92642 R14 2.09135 -0.00032 -0.00109 -0.00317 -0.00426 2.08708 R15 2.09345 -0.00035 -0.00063 -0.00166 -0.00229 2.09115 R16 2.09386 0.00220 0.00275 0.00090 0.00365 2.09751 R17 2.09205 -0.00070 -0.00255 -0.00004 -0.00259 2.08946 R18 2.80011 0.00111 0.00051 0.00247 0.00304 2.80315 R19 2.83351 -0.00126 0.00042 0.00077 0.00135 2.83486 R20 2.92120 0.00015 0.00035 0.00191 0.00225 2.92345 R21 2.09765 -0.00127 -0.00280 -0.00285 -0.00564 2.09200 R22 2.08567 0.00157 0.00310 0.00320 0.00630 2.09197 R23 2.90171 0.00217 0.00233 0.00655 0.00883 2.91054 R24 2.09817 -0.00111 -0.00326 -0.00183 -0.00508 2.09308 R25 2.08667 0.00044 0.00099 0.00093 0.00192 2.08860 R26 2.92574 -0.00012 -0.00380 0.00188 -0.00198 2.92376 R27 2.08589 0.00071 0.00103 0.00179 0.00281 2.08871 R28 2.09354 -0.00016 -0.00028 0.00009 -0.00019 2.09335 R29 2.82748 -0.00095 0.00081 -0.00162 -0.00080 2.82668 R30 2.09693 0.00107 0.00311 0.00082 0.00393 2.10087 R31 2.08469 0.00077 -0.00027 0.00241 0.00214 2.08684 R32 2.04512 -0.00220 -0.00576 -0.00272 -0.00847 2.03665 A1 1.96574 -0.00172 0.02002 0.00300 0.02009 1.98584 A2 2.10932 -0.00157 -0.01667 -0.00340 -0.01910 2.09022 A3 2.05663 0.00247 -0.00299 0.00829 0.00673 2.06337 A4 2.04951 0.00512 0.01584 0.00842 0.02194 2.07145 A5 1.83975 -0.01160 -0.00771 -0.00467 -0.01252 1.82724 A6 2.38662 0.00647 -0.01374 -0.00592 -0.02048 2.36615 A7 1.89653 -0.00166 0.01577 -0.01007 0.00525 1.90178 A8 1.94669 0.00057 -0.01936 -0.00147 -0.02085 1.92584 A9 1.92030 0.00040 0.00876 0.00771 0.01650 1.93680 A10 1.93408 0.00014 -0.01255 0.00115 -0.01098 1.92310 A11 1.92000 0.00052 0.00545 -0.00129 0.00358 1.92358 A12 1.84608 0.00010 0.00189 0.00452 0.00652 1.85260 A13 1.96726 0.00029 0.00325 -0.01264 -0.00976 1.95750 A14 1.90568 -0.00005 -0.00305 0.00857 0.00502 1.91070 A15 1.90461 0.00017 -0.00291 0.00627 0.00381 1.90842 A16 1.92585 -0.00047 -0.01159 -0.00536 -0.01693 1.90892 A17 1.90032 -0.00004 0.01514 0.00157 0.01692 1.91724 A18 1.85673 0.00010 -0.00092 0.00256 0.00167 1.85840 A19 1.99545 0.00051 -0.00444 -0.01414 -0.02109 1.97436 A20 1.89694 0.00088 0.01539 0.00250 0.01851 1.91545 A21 1.90733 -0.00110 -0.00118 -0.00561 -0.00601 1.90133 A22 1.91104 -0.00043 -0.01103 0.00535 -0.00443 1.90661 A23 1.89792 -0.00013 -0.00080 0.00831 0.00771 1.90563 A24 1.84959 0.00025 0.00258 0.00496 0.00715 1.85674 A25 1.92210 0.00004 0.01615 -0.00063 0.01201 1.93411 A26 1.92293 0.00040 0.00242 -0.00158 0.00184 1.92477 A27 1.94522 -0.00087 -0.01045 -0.00743 -0.01666 1.92857 A28 1.91055 -0.00119 -0.00701 0.00070 -0.00562 1.90493 A29 1.92303 0.00123 -0.00882 0.00382 -0.00367 1.91937 A30 1.83826 0.00039 0.00700 0.00544 0.01196 1.85022 A31 2.34965 0.00663 0.00571 0.00587 0.01072 2.36036 A32 1.81231 -0.00868 0.00777 0.00432 0.01221 1.82451 A33 2.08359 0.00238 -0.00432 -0.00536 -0.01048 2.07311 A34 1.88060 -0.00149 -0.00229 -0.00379 -0.00613 1.87447 A35 1.93905 0.00123 0.00469 0.00597 0.01062 1.94967 A36 1.93843 -0.00007 -0.00232 -0.00261 -0.00499 1.93344 A37 1.91672 0.00013 0.00644 0.00197 0.00845 1.92517 A38 1.93329 0.00050 -0.00645 -0.00147 -0.00802 1.92527 A39 1.85637 -0.00024 0.00009 0.00009 0.00023 1.85660 A40 1.97580 0.00001 -0.00426 -0.00112 -0.00552 1.97028 A41 1.89464 0.00017 0.00384 0.00048 0.00435 1.89899 A42 1.91269 -0.00019 -0.00096 -0.00012 -0.00101 1.91168 A43 1.90695 -0.00038 0.00105 0.00007 0.00121 1.90816 A44 1.91144 0.00046 0.00053 0.00182 0.00236 1.91380 A45 1.85857 -0.00008 0.00008 -0.00116 -0.00111 1.85746 A46 1.97617 -0.00044 -0.00059 0.00145 0.00079 1.97696 A47 1.91288 -0.00016 -0.00032 -0.00073 -0.00101 1.91187 A48 1.90928 0.00028 -0.00119 -0.00115 -0.00235 1.90693 A49 1.90790 0.00019 -0.00050 0.00078 0.00031 1.90821 A50 1.89550 0.00031 0.00281 0.00167 0.00448 1.89998 A51 1.85835 -0.00017 -0.00015 -0.00222 -0.00239 1.85596 A52 1.89526 0.00085 0.00458 0.00008 0.00455 1.89980 A53 1.92235 -0.00025 -0.00168 0.00104 -0.00058 1.92177 A54 1.91692 0.00010 0.00183 0.00087 0.00271 1.91963 A55 1.92066 -0.00009 -0.00099 0.00049 -0.00050 1.92015 A56 1.95212 -0.00066 -0.00276 -0.00065 -0.00337 1.94875 A57 1.85655 0.00001 -0.00114 -0.00181 -0.00297 1.85358 A58 1.98698 -0.00136 -0.00689 -0.00556 -0.01247 1.97451 A59 2.07698 0.00063 0.00295 0.00452 0.00750 2.08448 A60 2.06707 0.00056 0.00322 0.00498 0.00822 2.07528 D1 1.10888 -0.00118 -0.06577 -0.02395 -0.09055 1.01833 D2 -1.92480 -0.00158 -0.01839 -0.00738 -0.02508 -1.94989 D3 -1.45614 -0.00061 -0.06640 -0.04041 -0.10709 -1.56323 D4 1.79336 -0.00101 -0.01903 -0.02385 -0.04162 1.75174 D5 -0.60054 0.00267 0.06628 0.07401 0.14083 -0.45971 D6 1.50871 0.00147 0.06950 0.07345 0.14285 1.65156 D7 -2.74037 0.00167 0.07331 0.07468 0.14861 -2.59176 D8 1.98335 0.00073 0.06162 0.08580 0.14774 2.13109 D9 -2.19058 -0.00047 0.06484 0.08525 0.14975 -2.04083 D10 -0.15648 -0.00027 0.06865 0.08647 0.15551 -0.00096 D11 -0.44573 0.00014 0.01670 -0.00576 0.01183 -0.43389 D12 -2.58283 0.00073 0.03429 0.00062 0.03534 -2.54749 D13 1.65733 -0.00001 0.03823 -0.00893 0.02988 1.68722 D14 2.54376 -0.00084 -0.04875 -0.02844 -0.07675 2.46701 D15 0.40665 -0.00025 -0.03116 -0.02206 -0.05324 0.35341 D16 -1.63637 -0.00099 -0.02722 -0.03160 -0.05870 -1.69507 D17 2.80988 0.00112 0.02865 0.02664 0.05612 2.86600 D18 -0.02410 0.00027 -0.00596 0.00855 0.00287 -0.02123 D19 -0.19175 0.00120 0.08768 0.04668 0.13407 -0.05768 D20 -3.02574 0.00035 0.05307 0.02859 0.08082 -2.94492 D21 -0.56051 -0.00033 0.01325 -0.01687 -0.00339 -0.56390 D22 1.58635 -0.00077 -0.00161 -0.02622 -0.02802 1.55833 D23 -2.67404 -0.00058 -0.00603 -0.01493 -0.02106 -2.69510 D24 1.58422 -0.00064 -0.00849 -0.02472 -0.03285 1.55137 D25 -2.55211 -0.00107 -0.02335 -0.03407 -0.05748 -2.60959 D26 -0.52931 -0.00089 -0.02777 -0.02278 -0.05052 -0.57983 D27 -2.66376 -0.00011 -0.01035 -0.01927 -0.02928 -2.69303 D28 -0.51690 -0.00054 -0.02521 -0.02863 -0.05391 -0.57081 D29 1.50590 -0.00036 -0.02963 -0.01733 -0.04695 1.45895 D30 1.02070 -0.00080 -0.01330 0.07202 0.05786 1.07856 D31 -3.12178 -0.00034 -0.01906 0.07106 0.05127 -3.07051 D32 -1.11080 -0.00015 -0.00827 0.07531 0.06670 -1.04410 D33 -1.11486 -0.00060 -0.00317 0.07376 0.07018 -1.04468 D34 1.02585 -0.00014 -0.00892 0.07280 0.06359 1.08943 D35 3.03682 0.00005 0.00187 0.07705 0.07902 3.11584 D36 3.13667 -0.00043 -0.00439 0.07279 0.06806 -3.07846 D37 -1.00581 0.00003 -0.01015 0.07183 0.06147 -0.94434 D38 1.00516 0.00022 0.00064 0.07607 0.07690 1.08207 D39 -0.38239 0.00091 -0.03370 -0.09157 -0.12535 -0.50774 D40 -2.49905 0.00116 -0.04247 -0.08967 -0.13165 -2.63070 D41 1.77044 0.00067 -0.04186 -0.09879 -0.14077 1.62967 D42 -2.51542 -0.00027 -0.04229 -0.08894 -0.13136 -2.64679 D43 1.65111 -0.00002 -0.05105 -0.08703 -0.13767 1.51344 D44 -0.36259 -0.00051 -0.05044 -0.09616 -0.14678 -0.50937 D45 1.75425 -0.00026 -0.03891 -0.10235 -0.14175 1.61250 D46 -0.36241 -0.00002 -0.04767 -0.10044 -0.14805 -0.51046 D47 -2.37611 -0.00050 -0.04706 -0.10957 -0.15717 -2.53327 D48 -1.95720 0.00056 -0.01989 0.00031 -0.01957 -1.97678 D49 0.14311 0.00051 -0.01065 0.00389 -0.00674 0.13637 D50 2.20567 0.00095 -0.00900 0.00617 -0.00285 2.20282 D51 0.84025 0.00028 0.02083 0.02218 0.04296 0.88321 D52 2.94056 0.00023 0.03008 0.02577 0.05580 2.99636 D53 -1.28007 0.00067 0.03172 0.02805 0.05969 -1.22038 D54 1.99757 0.00173 0.01587 -0.00928 0.00637 2.00395 D55 -1.71705 0.00160 0.01559 -0.00111 0.01429 -1.70277 D56 -0.89412 -0.00028 -0.01408 -0.02607 -0.03997 -0.93409 D57 1.67444 -0.00041 -0.01436 -0.01790 -0.03205 1.64238 D58 -0.85843 0.00093 -0.01134 -0.00422 -0.01564 -0.87407 D59 1.26212 0.00058 -0.01007 -0.00452 -0.01467 1.24746 D60 -2.99776 0.00048 -0.00835 -0.00571 -0.01411 -3.01187 D61 -2.97275 0.00027 -0.01944 -0.01033 -0.02981 -3.00256 D62 -0.85220 -0.00008 -0.01818 -0.01063 -0.02884 -0.88104 D63 1.17110 -0.00018 -0.01646 -0.01181 -0.02828 1.14282 D64 1.26509 0.00019 -0.01964 -0.01077 -0.03041 1.23468 D65 -2.89755 -0.00017 -0.01837 -0.01107 -0.02943 -2.92698 D66 -0.87425 -0.00027 -0.01665 -0.01225 -0.02888 -0.90312 D67 0.96842 0.00008 -0.00052 -0.00817 -0.00874 0.95968 D68 3.10358 -0.00009 -0.00182 -0.00671 -0.00853 3.09504 D69 -1.14819 -0.00022 -0.00286 -0.01046 -0.01332 -1.16151 D70 -1.14519 0.00013 -0.00334 -0.00809 -0.01146 -1.15665 D71 0.98996 -0.00004 -0.00463 -0.00663 -0.01125 0.97871 D72 3.02139 -0.00017 -0.00568 -0.01038 -0.01604 3.00535 D73 3.10845 0.00018 -0.00433 -0.00776 -0.01215 3.09630 D74 -1.03958 0.00001 -0.00562 -0.00630 -0.01194 -1.05152 D75 0.99184 -0.00013 -0.00667 -0.01005 -0.01673 0.97511 D76 -0.93183 -0.00058 0.00161 0.00378 0.00546 -0.92637 D77 1.17249 -0.00031 0.00224 0.00506 0.00733 1.17982 D78 -3.07151 -0.00038 0.00094 0.00399 0.00497 -3.06654 D79 -3.06975 -0.00022 0.00280 0.00316 0.00599 -3.06376 D80 -0.96543 0.00005 0.00342 0.00444 0.00786 -0.95757 D81 1.07375 -0.00002 0.00213 0.00337 0.00551 1.07926 D82 1.19253 -0.00029 0.00170 0.00447 0.00618 1.19871 D83 -2.98634 -0.00002 0.00233 0.00574 0.00806 -2.97828 D84 -0.94715 -0.00009 0.00103 0.00467 0.00570 -0.94145 D85 0.86195 -0.00001 0.00349 0.01131 0.01485 0.87680 D86 -1.71010 0.00009 0.00384 0.00333 0.00719 -1.70291 D87 -1.24341 -0.00018 0.00330 0.00968 0.01304 -1.23038 D88 2.46772 -0.00008 0.00365 0.00170 0.00537 2.47309 D89 2.98017 0.00027 0.00711 0.01203 0.01916 2.99932 D90 0.40812 0.00037 0.00745 0.00405 0.01149 0.41961 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.350623 0.001800 NO RMS Displacement 0.068285 0.001200 NO Predicted change in Energy=-9.584689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723160 -0.032989 -2.126714 2 6 0 0.398128 1.172680 -1.298680 3 6 0 1.478121 2.148137 -1.005714 4 6 0 2.846901 1.424566 -1.089207 5 6 0 2.752296 -0.048843 -0.653234 6 6 0 1.807583 -0.888380 -1.548135 7 1 0 3.228343 1.476560 -2.124372 8 1 0 3.758272 -0.504663 -0.657776 9 1 0 1.368733 -1.709769 -0.944202 10 6 0 -0.836804 0.938047 -0.825322 11 6 0 -1.676575 1.509397 0.255745 12 6 0 -1.860217 0.410227 1.328767 13 6 0 -2.320193 -0.934809 0.735901 14 6 0 -1.389550 -1.459819 -0.383050 15 6 0 -1.219522 -0.388202 -1.412705 16 1 0 -1.211860 2.409105 0.703076 17 1 0 -0.899537 0.266878 1.861073 18 1 0 -2.387229 -1.689828 1.540347 19 1 0 -0.401044 -1.739572 0.041852 20 1 0 0.628031 0.013133 -3.199000 21 1 0 2.386108 -1.377533 -2.353488 22 1 0 2.395013 -0.091504 0.393223 23 1 0 3.580405 1.955805 -0.458181 24 1 0 1.338356 2.586074 0.001313 25 1 0 -1.829018 -0.417913 -2.301059 26 1 0 -1.809095 -2.382745 -0.820863 27 1 0 -3.343757 -0.823065 0.327313 28 1 0 -2.589285 0.751354 2.086160 29 1 0 -2.660177 1.829516 -0.138654 30 1 0 1.449770 2.994749 -1.715697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498307 0.000000 3 C 2.565915 1.484497 0.000000 4 C 2.776898 2.470589 1.550511 0.000000 5 C 2.507746 2.729620 2.564076 1.539466 0.000000 6 C 1.497471 2.509334 3.102128 2.576919 1.548597 7 H 2.924839 2.963819 2.183046 1.104431 2.172032 8 H 3.404726 3.809829 3.515323 2.176844 1.104436 9 H 2.150975 3.062065 3.859947 3.468438 2.181189 10 C 2.251671 1.343197 2.618346 3.725053 3.726286 11 C 3.716691 2.614194 3.457076 4.719950 4.782181 12 C 4.337122 3.547525 4.428841 5.388176 5.041265 13 C 4.274323 3.996285 5.192780 5.966282 5.333364 14 C 3.088649 3.311227 4.650655 5.173572 4.383918 15 C 2.100000 2.250810 3.725042 4.463919 4.057992 16 H 4.209019 2.850936 3.197509 4.544792 4.857532 17 H 4.315728 3.533900 4.172632 4.907157 4.444919 18 H 5.085958 4.900228 6.012764 6.634012 5.824032 19 H 2.979755 3.304076 4.443303 4.673351 3.644896 20 H 1.077485 2.237995 3.176697 3.371462 3.316213 21 H 2.150493 3.401216 3.882175 3.108455 2.188692 22 H 3.024665 2.906586 2.795301 2.168010 1.106591 23 H 3.860460 3.383284 2.180913 1.103829 2.177711 24 H 3.430227 2.138152 1.106990 2.194092 3.061118 25 H 2.586923 2.914606 4.381746 5.169867 4.882619 26 H 3.693090 4.212029 5.600790 6.020459 5.126547 27 H 4.815214 4.541867 5.818549 6.736662 6.222761 28 H 5.416253 4.534236 5.296647 6.331531 6.056161 29 H 4.343763 3.336214 4.240144 5.603163 5.752207 30 H 3.140716 2.144712 1.105275 2.193158 3.476904 6 7 8 9 10 6 C 0.000000 7 H 2.818430 0.000000 8 H 2.178340 2.521303 0.000000 9 H 1.109957 3.873453 2.691508 0.000000 10 C 3.294097 4.301505 4.819150 3.448110 0.000000 11 C 4.598116 5.451996 5.867582 4.590949 1.483362 12 C 4.838977 6.241368 6.029162 4.481840 2.442554 13 C 4.717786 6.691943 6.251007 4.126922 2.854023 14 C 3.450452 5.742774 5.242887 2.825862 2.500179 15 C 3.071137 4.875173 5.036061 2.943654 1.500143 16 H 5.005836 5.345980 5.919812 5.132067 2.154223 17 H 4.503978 5.864000 5.351174 4.113606 2.769679 18 H 5.270435 7.415580 6.633516 4.503402 3.860821 19 H 2.851424 5.311166 4.394814 2.026155 2.848074 20 H 2.220231 3.171446 4.065014 2.932771 2.938632 21 H 1.105693 2.984576 2.349505 1.769610 4.252571 22 H 2.179210 3.080835 1.770247 2.336822 3.604091 23 H 3.524243 1.769129 2.474950 4.308613 4.547786 24 H 3.833117 3.053131 3.980332 4.398772 2.851428 25 H 3.743407 5.403438 5.824578 3.706152 2.236272 26 H 3.980252 6.478360 5.877871 3.250646 3.460207 27 H 5.482506 7.381838 7.177088 4.960903 3.273362 28 H 5.935425 7.217984 7.028388 5.559328 3.403347 29 H 5.416130 6.224333 6.849406 5.422874 2.142643 30 H 3.903178 2.373866 4.323686 4.768046 3.201751 11 12 13 14 15 11 C 0.000000 12 C 1.547022 0.000000 13 C 2.572729 1.540191 0.000000 14 C 3.050686 2.578549 1.547185 0.000000 15 C 2.567781 2.926370 2.475230 1.495815 0.000000 16 H 1.107041 2.192571 3.522958 4.022414 3.507351 17 H 2.173642 1.107612 2.174471 2.873618 3.353974 18 H 3.519982 2.175486 1.105297 2.178927 3.431951 19 H 3.496932 2.899478 2.193736 1.111732 2.147520 20 H 4.414213 5.181673 5.007401 3.764279 2.601033 21 H 5.625643 5.897996 5.647087 4.259694 3.855440 22 H 4.377170 4.385653 4.802265 4.098512 4.051452 23 H 5.323984 5.931472 6.678213 6.030969 5.426305 24 H 3.211508 4.089904 5.130420 4.894737 4.169953 25 H 3.205465 3.723227 3.119545 2.226535 1.077748 26 H 4.040472 3.524800 2.186609 1.104306 2.162424 27 H 2.867925 2.173662 1.107752 2.174625 2.780133 28 H 2.181304 1.105238 2.176868 3.525003 3.926435 29 H 1.107022 2.192634 2.919234 3.534678 2.935467 30 H 3.983326 5.186958 5.971966 5.448014 4.319871 16 17 18 19 20 16 H 0.000000 17 H 2.455125 0.000000 18 H 4.345545 2.478868 0.000000 19 H 4.278570 2.753888 2.488552 0.000000 20 H 4.934783 5.291710 5.869692 3.825454 0.000000 21 H 6.051990 5.591250 6.168000 3.692823 2.395762 22 H 4.399839 3.624511 5.171109 3.264586 4.004653 23 H 4.951747 5.319896 7.273060 5.455070 4.472425 24 H 2.650923 3.720960 5.876389 4.662443 4.167325 25 H 4.171060 4.319284 4.084822 3.045509 2.651261 26 H 5.063685 3.878219 2.527783 1.772162 4.163574 27 H 3.890129 3.084575 1.771349 3.095324 5.376729 28 H 2.560929 1.772182 2.509603 3.895164 6.231293 29 H 1.772584 3.088786 3.908878 4.227843 4.845336 30 H 3.643860 5.074821 6.875292 5.378503 3.430085 21 22 23 24 25 21 H 0.000000 22 H 3.032882 0.000000 23 H 4.016177 2.514263 0.000000 24 H 4.727901 2.905088 2.373848 0.000000 25 H 4.323298 5.020770 6.188100 4.935292 0.000000 26 H 4.578113 4.939465 6.928295 5.938989 2.460070 27 H 6.350235 5.785586 7.502209 5.800921 3.060543 28 H 6.999798 5.331010 6.781552 4.810317 4.603572 29 H 6.376178 5.433981 6.250032 4.071884 3.227655 30 H 4.516675 3.855643 2.683348 1.768489 4.768580 26 27 28 29 30 26 H 0.000000 27 H 2.471052 0.000000 28 H 4.345349 2.478218 0.000000 29 H 4.351195 2.778596 2.473309 0.000000 30 H 6.351250 6.459682 5.983385 4.553734 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050169 -0.830643 0.997935 2 6 0 -0.706648 0.594788 0.689614 3 6 0 -1.788586 1.507968 0.243246 4 6 0 -2.922037 0.669051 -0.401417 5 6 0 -2.383310 -0.585888 -1.111950 6 6 0 -1.664220 -1.566258 -0.152818 7 1 0 -3.645141 0.367349 0.376956 8 1 0 -3.211770 -1.113126 -1.617374 9 1 0 -0.884143 -2.119891 -0.715823 10 6 0 0.635992 0.631765 0.700877 11 6 0 1.667611 1.581038 0.216103 12 6 0 2.435750 0.883243 -0.931208 13 6 0 2.920608 -0.529440 -0.555141 14 6 0 1.783219 -1.454805 -0.061352 15 6 0 1.048361 -0.768644 1.046181 16 1 0 1.217619 2.526820 -0.142424 17 1 0 1.774030 0.819991 -1.817171 18 1 0 3.417917 -0.993732 -1.426232 19 1 0 1.085986 -1.682672 -0.896750 20 1 0 -1.349596 -1.104787 1.996015 21 1 0 -2.376828 -2.329249 0.211312 22 1 0 -1.680208 -0.274151 -1.907571 23 1 0 -3.478320 1.296484 -1.119271 24 1 0 -1.395660 2.242954 -0.485336 25 1 0 1.299069 -1.010663 2.066040 26 1 0 2.199989 -2.423907 0.265200 27 1 0 3.689709 -0.452584 0.238389 28 1 0 3.299113 1.505348 -1.229774 29 1 0 2.362896 1.856004 1.032480 30 1 0 -2.184094 2.096756 1.090910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6706323 0.6932045 0.6019780 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 416.9853925604 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.006404 0.001145 0.005255 Ang= -0.96 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) = 0.609586991169E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062819588 -0.013929020 0.022960088 2 6 0.001715749 0.000580490 -0.000489503 3 6 0.001087161 -0.001132381 0.001087900 4 6 -0.002547184 0.000969183 0.000654722 5 6 0.000265005 -0.000614711 -0.000365011 6 6 0.000202151 0.001434816 0.000293092 7 1 -0.000010558 0.000062086 -0.000823927 8 1 0.000249498 0.000230832 0.000150483 9 1 -0.000274968 -0.000306145 -0.000035570 10 6 0.000356148 -0.000604785 0.000076598 11 6 0.000270502 0.000364821 0.000592923 12 6 0.000218974 -0.000078477 -0.000152471 13 6 -0.000221526 0.000067586 -0.000633289 14 6 0.000576287 0.001200169 0.000320440 15 6 0.062011739 0.011450260 -0.023207267 16 1 -0.000469584 -0.000444671 -0.000083680 17 1 -0.000153817 -0.000097184 -0.000123915 18 1 0.000043584 0.000182487 0.000011430 19 1 -0.000452328 0.000215014 0.000093119 20 1 -0.000524121 0.000466479 0.000049324 21 1 0.000065240 -0.000154524 -0.000236214 22 1 -0.000334345 -0.000042329 0.000127344 23 1 0.000410383 -0.000065620 0.000073089 24 1 0.000047561 0.000221910 0.000282133 25 1 -0.000101033 0.000082474 0.000409700 26 1 0.000067739 -0.000381495 -0.000040861 27 1 0.000303276 -0.000022997 0.000147357 28 1 0.000085253 -0.000160380 -0.000206068 29 1 -0.000178703 -0.000086113 -0.000315482 30 1 0.000111506 0.000592225 -0.000616482 ------------------------------------------------------------------- Cartesian Forces: Max 0.062819588 RMS 0.010114932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061639820 RMS 0.004805575 Search for a local minimum. Step number 15 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 14 15 DE= -1.06D-03 DEPred=-9.58D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-01 DXNew= 2.5227D+00 2.0203D+00 Trust test= 1.11D+00 RLast= 6.73D-01 DXMaxT set to 2.02D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00460 0.00685 0.00800 0.00958 Eigenvalues --- 0.01401 0.01638 0.01755 0.02146 0.02485 Eigenvalues --- 0.02975 0.03011 0.03380 0.03998 0.04241 Eigenvalues --- 0.04331 0.04691 0.04731 0.04866 0.04999 Eigenvalues --- 0.05197 0.05512 0.05688 0.06088 0.06111 Eigenvalues --- 0.06474 0.07530 0.07705 0.08049 0.08339 Eigenvalues --- 0.08385 0.08489 0.08649 0.08851 0.08937 Eigenvalues --- 0.09253 0.09475 0.09525 0.09611 0.11024 Eigenvalues --- 0.11566 0.12280 0.12345 0.13636 0.13782 Eigenvalues --- 0.16101 0.17106 0.17426 0.18876 0.21119 Eigenvalues --- 0.22583 0.24296 0.26682 0.27072 0.27478 Eigenvalues --- 0.27952 0.28918 0.29498 0.32155 0.32560 Eigenvalues --- 0.32725 0.32818 0.32885 0.32895 0.32932 Eigenvalues --- 0.32946 0.32995 0.33092 0.33116 0.33147 Eigenvalues --- 0.33205 0.33250 0.33330 0.33481 0.33780 Eigenvalues --- 0.35541 0.36096 0.37025 0.38584 0.42580 Eigenvalues --- 0.47421 0.516441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.71549360D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17385 -0.17385 Iteration 1 RMS(Cart)= 0.02071540 RMS(Int)= 0.00022140 Iteration 2 RMS(Cart)= 0.00026668 RMS(Int)= 0.00011356 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011356 Iteration 1 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83139 -0.00145 0.00035 0.00273 0.00312 2.83451 R2 2.82981 -0.00087 0.00113 -0.00137 -0.00033 2.82948 R3 3.96842 -0.06164 0.00000 0.00000 0.00000 3.96842 R4 2.03615 0.00002 0.00001 0.00108 0.00109 2.03724 R5 2.80529 -0.00062 -0.00105 0.00178 0.00085 2.80615 R6 2.53827 -0.00588 0.00000 0.00000 0.00000 2.53827 R7 2.93004 -0.00162 -0.00055 -0.00441 -0.00487 2.92517 R8 2.09191 0.00034 0.00078 0.00103 0.00182 2.09372 R9 2.08867 0.00085 -0.00101 0.00229 0.00128 2.08995 R10 2.90917 0.00086 0.00092 0.00108 0.00198 2.91115 R11 2.08707 0.00077 0.00087 0.00191 0.00278 2.08986 R12 2.08593 0.00028 -0.00173 0.00162 -0.00011 2.08583 R13 2.92642 0.00038 -0.00008 -0.00089 -0.00109 2.92533 R14 2.08708 0.00013 -0.00074 0.00052 -0.00023 2.08686 R15 2.09115 0.00023 -0.00040 0.00096 0.00056 2.09171 R16 2.09751 0.00032 0.00063 -0.00019 0.00044 2.09795 R17 2.08946 0.00027 -0.00045 0.00131 0.00086 2.09032 R18 2.80315 -0.00063 0.00053 -0.00040 0.00013 2.80328 R19 2.83486 -0.00250 0.00023 -0.00205 -0.00181 2.83305 R20 2.92345 -0.00042 0.00039 -0.00140 -0.00100 2.92244 R21 2.09200 -0.00059 -0.00098 -0.00151 -0.00249 2.08952 R22 2.09197 0.00025 0.00110 0.00017 0.00127 2.09324 R23 2.91054 -0.00018 0.00153 -0.00317 -0.00163 2.90891 R24 2.09308 -0.00018 -0.00088 -0.00012 -0.00101 2.09208 R25 2.08860 -0.00025 0.00033 -0.00107 -0.00073 2.08787 R26 2.92376 0.00004 -0.00035 -0.00185 -0.00220 2.92156 R27 2.08871 -0.00012 0.00049 -0.00071 -0.00022 2.08849 R28 2.09335 -0.00034 -0.00003 -0.00108 -0.00111 2.09223 R29 2.82668 -0.00070 -0.00014 -0.00159 -0.00173 2.82495 R30 2.10087 -0.00042 0.00068 -0.00205 -0.00137 2.09950 R31 2.08684 0.00031 0.00037 0.00085 0.00122 2.08806 R32 2.03665 -0.00028 -0.00147 0.00024 -0.00123 2.03542 A1 1.98584 -0.00156 0.00349 0.00166 0.00452 1.99035 A2 2.09022 -0.00016 -0.00332 -0.00385 -0.00693 2.08329 A3 2.06337 0.00106 0.00117 0.00043 0.00188 2.06525 A4 2.07145 0.00415 0.00381 0.00463 0.00805 2.07950 A5 1.82724 -0.01031 -0.00218 -0.00013 -0.00231 1.82493 A6 2.36615 0.00624 -0.00356 -0.00219 -0.00582 2.36033 A7 1.90178 -0.00206 0.00091 -0.00189 -0.00112 1.90066 A8 1.92584 0.00090 -0.00363 0.00307 -0.00054 1.92530 A9 1.93680 0.00049 0.00287 -0.00135 0.00157 1.93837 A10 1.92310 0.00049 -0.00191 0.00260 0.00078 1.92388 A11 1.92358 0.00053 0.00062 -0.00226 -0.00170 1.92188 A12 1.85260 -0.00027 0.00113 -0.00007 0.00107 1.85367 A13 1.95750 -0.00013 -0.00170 0.00035 -0.00144 1.95607 A14 1.91070 -0.00008 0.00087 -0.00267 -0.00190 1.90880 A15 1.90842 0.00020 0.00066 0.00288 0.00365 1.91207 A16 1.90892 0.00027 -0.00294 0.00122 -0.00172 1.90720 A17 1.91724 -0.00026 0.00294 -0.00154 0.00144 1.91869 A18 1.85840 0.00000 0.00029 -0.00028 0.00001 1.85841 A19 1.97436 0.00121 -0.00367 -0.00090 -0.00509 1.96928 A20 1.91545 -0.00020 0.00322 -0.00195 0.00139 1.91684 A21 1.90133 -0.00065 -0.00104 0.00134 0.00045 1.90178 A22 1.90661 -0.00020 -0.00077 0.00376 0.00324 1.90985 A23 1.90563 -0.00044 0.00134 -0.00246 -0.00108 1.90455 A24 1.85674 0.00022 0.00124 0.00026 0.00143 1.85817 A25 1.93411 -0.00020 0.00209 0.00041 0.00174 1.93585 A26 1.92477 0.00030 0.00032 -0.00142 -0.00089 1.92388 A27 1.92857 -0.00037 -0.00290 0.00025 -0.00239 1.92617 A28 1.90493 -0.00022 -0.00098 0.00206 0.00126 1.90619 A29 1.91937 0.00058 -0.00064 0.00013 -0.00025 1.91912 A30 1.85022 -0.00009 0.00208 -0.00148 0.00050 1.85071 A31 2.36036 0.00714 0.00186 0.00321 0.00497 2.36534 A32 1.82451 -0.00967 0.00212 0.00020 0.00231 1.82682 A33 2.07311 0.00264 -0.00182 -0.00298 -0.00497 2.06813 A34 1.87447 -0.00148 -0.00107 -0.00112 -0.00222 1.87225 A35 1.94967 0.00118 0.00185 0.00289 0.00474 1.95441 A36 1.93344 -0.00026 -0.00087 -0.00269 -0.00356 1.92987 A37 1.92517 0.00005 0.00147 -0.00061 0.00088 1.92604 A38 1.92527 0.00076 -0.00139 0.00097 -0.00045 1.92482 A39 1.85660 -0.00019 0.00004 0.00058 0.00063 1.85723 A40 1.97028 0.00043 -0.00096 0.00034 -0.00066 1.96962 A41 1.89899 0.00010 0.00076 0.00059 0.00136 1.90035 A42 1.91168 -0.00026 -0.00018 0.00051 0.00034 1.91202 A43 1.90816 -0.00062 0.00021 -0.00080 -0.00057 1.90759 A44 1.91380 0.00022 0.00041 -0.00160 -0.00118 1.91262 A45 1.85746 0.00011 -0.00019 0.00102 0.00082 1.85828 A46 1.97696 -0.00037 0.00014 -0.00097 -0.00085 1.97610 A47 1.91187 -0.00017 -0.00018 -0.00163 -0.00180 1.91007 A48 1.90693 0.00029 -0.00041 0.00081 0.00040 1.90733 A49 1.90821 0.00004 0.00005 0.00044 0.00050 1.90872 A50 1.89998 0.00028 0.00078 0.00080 0.00158 1.90156 A51 1.85596 -0.00004 -0.00042 0.00067 0.00025 1.85621 A52 1.89980 0.00018 0.00079 -0.00274 -0.00200 1.89781 A53 1.92177 -0.00035 -0.00010 -0.00043 -0.00052 1.92125 A54 1.91963 0.00010 0.00047 -0.00109 -0.00060 1.91903 A55 1.92015 0.00021 -0.00009 0.00273 0.00265 1.92280 A56 1.94875 -0.00016 -0.00059 0.00185 0.00128 1.95003 A57 1.85358 0.00002 -0.00052 -0.00023 -0.00075 1.85283 A58 1.97451 -0.00110 -0.00217 -0.00290 -0.00513 1.96938 A59 2.08448 0.00049 0.00130 0.00136 0.00269 2.08717 A60 2.07528 0.00026 0.00143 -0.00119 0.00027 2.07555 D1 1.01833 -0.00055 -0.01574 -0.01211 -0.02802 0.99031 D2 -1.94989 -0.00150 -0.00436 -0.02248 -0.02679 -1.97667 D3 -1.56323 0.00029 -0.01862 -0.00925 -0.02791 -1.59114 D4 1.75174 -0.00066 -0.00724 -0.01962 -0.02668 1.72506 D5 -0.45971 0.00132 0.02448 0.01173 0.03630 -0.42341 D6 1.65156 0.00111 0.02483 0.01364 0.03844 1.69000 D7 -2.59176 0.00097 0.02584 0.01112 0.03707 -2.55468 D8 2.13109 0.00009 0.02568 0.00743 0.03315 2.16423 D9 -2.04083 -0.00012 0.02603 0.00935 0.03529 -2.00554 D10 -0.00096 -0.00026 0.02704 0.00682 0.03392 0.03296 D11 -0.43389 0.00044 0.00206 0.00860 0.01082 -0.42307 D12 -2.54749 0.00059 0.00614 0.00468 0.01092 -2.53658 D13 1.68722 0.00005 0.00520 0.00368 0.00897 1.69618 D14 2.46701 -0.00046 -0.01334 0.02368 0.01040 2.47741 D15 0.35341 -0.00031 -0.00926 0.01975 0.01050 0.36391 D16 -1.69507 -0.00085 -0.01021 0.01876 0.00855 -1.68652 D17 2.86600 0.00034 0.00976 0.01155 0.02143 2.88743 D18 -0.02123 0.00023 0.00050 0.01007 0.01057 -0.01066 D19 -0.05768 0.00005 0.02331 -0.00261 0.02069 -0.03700 D20 -2.94492 -0.00006 0.01405 -0.00410 0.00983 -2.93509 D21 -0.56390 -0.00046 -0.00059 -0.00585 -0.00639 -0.57028 D22 1.55833 -0.00025 -0.00487 -0.00592 -0.01083 1.54750 D23 -2.69510 -0.00018 -0.00366 -0.00614 -0.00982 -2.70492 D24 1.55137 -0.00035 -0.00571 -0.00163 -0.00728 1.54409 D25 -2.60959 -0.00015 -0.00999 -0.00171 -0.01173 -2.62132 D26 -0.57983 -0.00007 -0.00878 -0.00193 -0.01072 -0.59055 D27 -2.69303 -0.00007 -0.00509 -0.00151 -0.00653 -2.69956 D28 -0.57081 0.00014 -0.00937 -0.00159 -0.01097 -0.58178 D29 1.45895 0.00021 -0.00816 -0.00181 -0.00996 1.44899 D30 1.07856 -0.00009 0.01006 0.00673 0.01661 1.09517 D31 -3.07051 0.00035 0.00891 0.00951 0.01828 -3.05223 D32 -1.04410 0.00013 0.01160 0.00950 0.02103 -1.02307 D33 -1.04468 -0.00009 0.01220 0.00903 0.02116 -1.02353 D34 1.08943 0.00034 0.01105 0.01182 0.02282 1.11226 D35 3.11584 0.00012 0.01374 0.01181 0.02557 3.14142 D36 -3.07846 -0.00010 0.01183 0.00955 0.02131 -3.05714 D37 -0.94434 0.00033 0.01069 0.01234 0.02298 -0.92136 D38 1.08207 0.00012 0.01337 0.01233 0.02573 1.10780 D39 -0.50774 0.00066 -0.02179 -0.00754 -0.02935 -0.53709 D40 -2.63070 0.00055 -0.02289 -0.00739 -0.03019 -2.66089 D41 1.62967 0.00045 -0.02447 -0.00687 -0.03137 1.59830 D42 -2.64679 0.00023 -0.02284 -0.00715 -0.03000 -2.67679 D43 1.51344 0.00012 -0.02393 -0.00700 -0.03085 1.48260 D44 -0.50937 0.00003 -0.02552 -0.00647 -0.03203 -0.54140 D45 1.61250 0.00032 -0.02464 -0.00819 -0.03292 1.57958 D46 -0.51046 0.00021 -0.02574 -0.00804 -0.03377 -0.54422 D47 -2.53327 0.00011 -0.02732 -0.00751 -0.03495 -2.56822 D48 -1.97678 0.00081 -0.00340 0.00252 -0.00088 -1.97765 D49 0.13637 0.00061 -0.00117 0.00279 0.00162 0.13799 D50 2.20282 0.00097 -0.00050 0.00362 0.00313 2.20595 D51 0.88321 -0.00020 0.00747 0.00467 0.01211 0.89532 D52 2.99636 -0.00040 0.00970 0.00493 0.01461 3.01097 D53 -1.22038 -0.00005 0.01038 0.00576 0.01612 -1.20426 D54 2.00395 0.00113 0.00111 -0.00889 -0.00782 1.99613 D55 -1.70277 0.00058 0.00248 -0.01403 -0.01160 -1.71436 D56 -0.93409 -0.00014 -0.00695 -0.01107 -0.01797 -0.95206 D57 1.64238 -0.00070 -0.00557 -0.01621 -0.02174 1.62064 D58 -0.87407 0.00105 -0.00272 0.00010 -0.00262 -0.87669 D59 1.24746 0.00062 -0.00255 -0.00027 -0.00283 1.24463 D60 -3.01187 0.00066 -0.00245 0.00156 -0.00090 -3.01277 D61 -3.00256 0.00052 -0.00518 -0.00236 -0.00755 -3.01011 D62 -0.88104 0.00009 -0.00501 -0.00274 -0.00775 -0.88879 D63 1.14282 0.00013 -0.00492 -0.00091 -0.00582 1.13700 D64 1.23468 0.00027 -0.00529 -0.00329 -0.00858 1.22611 D65 -2.92698 -0.00017 -0.00512 -0.00367 -0.00878 -2.93577 D66 -0.90312 -0.00013 -0.00502 -0.00184 -0.00685 -0.90998 D67 0.95968 0.00029 -0.00152 0.00047 -0.00106 0.95863 D68 3.09504 -0.00004 -0.00148 -0.00083 -0.00231 3.09273 D69 -1.16151 -0.00002 -0.00232 -0.00048 -0.00279 -1.16430 D70 -1.15665 0.00032 -0.00199 0.00006 -0.00194 -1.15859 D71 0.97871 -0.00002 -0.00196 -0.00124 -0.00319 0.97552 D72 3.00535 0.00000 -0.00279 -0.00089 -0.00368 3.00167 D73 3.09630 0.00042 -0.00211 0.00020 -0.00193 3.09438 D74 -1.05152 0.00009 -0.00208 -0.00110 -0.00318 -1.05471 D75 0.97511 0.00010 -0.00291 -0.00076 -0.00366 0.97145 D76 -0.92637 -0.00046 0.00095 -0.00565 -0.00469 -0.93106 D77 1.17982 -0.00031 0.00127 -0.00428 -0.00301 1.17681 D78 -3.06654 -0.00044 0.00086 -0.00546 -0.00459 -3.07112 D79 -3.06376 -0.00001 0.00104 -0.00320 -0.00215 -3.06591 D80 -0.95757 0.00014 0.00137 -0.00184 -0.00047 -0.95804 D81 1.07926 0.00001 0.00096 -0.00301 -0.00205 1.07721 D82 1.19871 -0.00013 0.00108 -0.00469 -0.00361 1.19510 D83 -2.97828 0.00002 0.00140 -0.00333 -0.00193 -2.98021 D84 -0.94145 -0.00011 0.00099 -0.00450 -0.00351 -0.94496 D85 0.87680 -0.00036 0.00258 0.01076 0.01333 0.89013 D86 -1.70291 0.00011 0.00125 0.01496 0.01621 -1.68670 D87 -1.23038 -0.00016 0.00227 0.01133 0.01360 -1.21677 D88 2.47309 0.00031 0.00093 0.01554 0.01648 2.48957 D89 2.99932 -0.00022 0.00333 0.00873 0.01205 3.01137 D90 0.41961 0.00026 0.00200 0.01293 0.01493 0.43453 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.100681 0.001800 NO RMS Displacement 0.020694 0.001200 NO Predicted change in Energy=-9.006613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721051 -0.038170 -2.127503 2 6 0 0.402876 1.166685 -1.292660 3 6 0 1.481870 2.139898 -0.986552 4 6 0 2.848745 1.419882 -1.083154 5 6 0 2.755560 -0.058446 -0.660004 6 6 0 1.823849 -0.888001 -1.576583 7 1 0 3.221874 1.479269 -2.122515 8 1 0 3.763016 -0.510683 -0.654466 9 1 0 1.402179 -1.736149 -0.997480 10 6 0 -0.833850 0.934812 -0.822637 11 6 0 -1.686488 1.513703 0.244349 12 6 0 -1.871620 0.424021 1.325993 13 6 0 -2.321076 -0.927518 0.742159 14 6 0 -1.381401 -1.455530 -0.366173 15 6 0 -1.218430 -0.392326 -1.404325 16 1 0 -1.236667 2.421918 0.686428 17 1 0 -0.914710 0.289147 1.866139 18 1 0 -2.386926 -1.675021 1.553530 19 1 0 -0.393702 -1.722966 0.066570 20 1 0 0.600787 0.013428 -3.197594 21 1 0 2.408713 -1.340460 -2.399251 22 1 0 2.381957 -0.111890 0.380555 23 1 0 3.588321 1.945336 -0.454474 24 1 0 1.342249 2.562366 0.028132 25 1 0 -1.834420 -0.427598 -2.287188 26 1 0 -1.791377 -2.387337 -0.795795 27 1 0 -3.343033 -0.825438 0.328649 28 1 0 -2.608160 0.767424 2.074512 29 1 0 -2.669297 1.818915 -0.165430 30 1 0 1.453462 2.997323 -1.684512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499958 0.000000 3 C 2.573829 1.484949 0.000000 4 C 2.782744 2.467849 1.547935 0.000000 5 C 2.508624 2.726962 2.561569 1.540517 0.000000 6 C 1.497295 2.514262 3.103749 2.572977 1.548019 7 H 2.925194 2.955185 2.180472 1.105904 2.172776 8 H 3.412720 3.809382 3.512760 2.178702 1.104316 9 H 2.150354 3.084183 3.876882 3.472813 2.181793 10 C 2.251019 1.343197 2.615656 3.723529 3.727852 11 C 3.718903 2.616918 3.456260 4.726458 4.798052 12 C 4.343064 3.547143 4.420180 5.392363 5.058434 13 C 4.275563 3.993255 5.182651 5.963984 5.337938 14 C 3.087313 3.304245 4.637919 5.164900 4.376372 15 C 2.100000 2.252025 3.725361 4.464209 4.056857 16 H 4.219348 2.860157 3.204503 4.563561 4.889065 17 H 4.328051 3.533286 4.160134 4.913296 4.469128 18 H 5.088105 4.894802 5.997767 6.628935 5.827368 19 H 2.982477 3.291220 4.421374 4.659702 3.635435 20 H 1.078062 2.235609 3.191691 3.391502 3.329801 21 H 2.148955 3.396131 3.868805 3.089536 2.188342 22 H 3.009053 2.889838 2.783826 2.169484 1.106888 23 H 3.867113 3.384658 2.181306 1.103772 2.179650 24 H 3.434448 2.138887 1.107951 2.193115 3.056081 25 H 2.589901 2.921698 4.391067 5.176381 4.883843 26 H 3.688404 4.206268 5.589847 6.009012 5.110461 27 H 4.813446 4.541920 5.814006 6.735932 6.225637 28 H 5.421214 4.534710 5.289815 6.338325 6.076935 29 H 4.335084 3.336809 4.243755 5.608051 5.761785 30 H 3.153867 2.146744 1.105953 2.190152 3.476032 6 7 8 9 10 6 C 0.000000 7 H 2.802942 0.000000 8 H 2.180146 2.531386 0.000000 9 H 1.110190 3.862112 2.681973 0.000000 10 C 3.309751 4.293601 4.821712 3.487754 0.000000 11 C 4.626710 5.449335 5.882440 4.652262 1.483430 12 C 4.878816 6.240948 6.045246 4.558796 2.440182 13 C 4.749582 6.687546 6.256235 4.188419 2.851087 14 C 3.472868 5.734799 5.238403 2.868032 2.494375 15 C 3.087204 4.871854 5.038958 2.973041 1.499186 16 H 5.044159 5.353254 5.949367 5.204669 2.156623 17 H 4.553868 5.868311 5.373480 4.203583 2.766394 18 H 5.305435 7.410904 6.637222 4.568228 3.856092 19 H 2.883514 5.302715 4.389513 2.087478 2.836936 20 H 2.221741 3.189762 4.091684 2.922969 2.923620 21 H 1.106149 2.947658 2.359437 1.770492 4.263425 22 H 2.178123 3.082631 1.771335 2.344603 3.589522 23 H 3.521404 1.770272 2.470332 4.315948 4.551077 24 H 3.835633 3.054729 3.971105 4.419582 2.847481 25 H 3.754979 5.406419 5.831293 3.721723 2.236563 26 H 3.990927 6.468656 5.864561 3.265504 3.457492 27 H 5.507314 7.376848 7.180635 5.010494 3.274132 28 H 5.976089 7.218799 7.047890 5.638070 3.401421 29 H 5.432045 6.217027 6.858631 5.468793 2.140659 30 H 3.904431 2.371416 4.324481 4.783346 3.198214 11 12 13 14 15 11 C 0.000000 12 C 1.546491 0.000000 13 C 2.571006 1.539328 0.000000 14 C 3.046664 2.576132 1.546023 0.000000 15 C 2.563231 2.923648 2.471771 1.494899 0.000000 16 H 1.105725 2.191758 3.521046 4.020388 3.505931 17 H 2.173794 1.107079 2.172894 2.871395 3.354487 18 H 3.517461 2.173314 1.105179 2.178192 3.429227 19 H 3.489832 2.894813 2.191787 1.111008 2.148095 20 H 4.396524 5.171481 4.994428 3.755509 2.586503 21 H 5.648499 5.942397 5.692967 4.302511 3.878788 22 H 4.383303 4.390213 4.786911 4.065197 4.028303 23 H 5.338378 5.940995 6.678787 6.022609 5.428788 24 H 3.212428 4.072581 5.109704 4.870034 4.164038 25 H 3.193621 3.712374 3.108648 2.225347 1.077096 26 H 4.038689 3.523089 2.185625 1.104952 2.163017 27 H 2.867547 2.172764 1.107162 2.174350 2.775739 28 H 2.180804 1.104852 2.174951 3.521847 3.921566 29 H 1.107694 2.192342 2.913394 3.524339 2.920524 30 H 3.972520 5.171188 5.961563 5.440805 4.325185 16 17 18 19 20 16 H 0.000000 17 H 2.458472 0.000000 18 H 4.342796 2.474490 0.000000 19 H 4.274913 2.749271 2.487226 0.000000 20 H 4.925717 5.292838 5.860927 3.828686 0.000000 21 H 6.079942 5.647504 6.223710 3.752347 2.395612 22 H 4.428112 3.638104 5.153784 3.224660 3.998927 23 H 4.980893 5.329681 7.269295 5.439157 4.492475 24 H 2.665312 3.693191 5.847140 4.623751 4.177578 25 H 4.161664 4.313897 4.075837 3.048578 2.636963 26 H 5.062966 3.875306 2.526144 1.771598 4.153884 27 H 3.887172 3.082682 1.770950 3.093994 5.356473 28 H 2.558343 1.771988 2.507171 3.890720 6.217793 29 H 1.772486 3.089666 3.904119 4.216287 4.811158 30 H 3.631699 5.054658 6.860342 5.362781 3.452550 21 22 23 24 25 21 H 0.000000 22 H 3.039313 0.000000 23 H 3.996259 2.526810 0.000000 24 H 4.718218 2.890820 2.378755 0.000000 25 H 4.341665 4.999436 6.196433 4.938808 0.000000 26 H 4.616034 4.896751 6.915902 5.915913 2.463063 27 H 6.386648 5.769520 7.505608 5.789594 3.045783 28 H 7.044625 5.342654 6.795560 4.797418 4.588156 29 H 6.384182 5.435188 6.265566 4.084445 3.200889 30 H 4.498857 3.846272 2.679047 1.770509 4.785757 26 27 28 29 30 26 H 0.000000 27 H 2.472154 0.000000 28 H 4.342616 2.474931 0.000000 29 H 4.342886 2.773200 2.475220 0.000000 30 H 6.349279 6.455438 5.966530 4.548999 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051730 -0.830581 0.998341 2 6 0 -0.702601 0.593973 0.684290 3 6 0 -1.772760 1.517462 0.229315 4 6 0 -2.915960 0.687321 -0.403188 5 6 0 -2.391151 -0.578154 -1.107704 6 6 0 -1.699359 -1.563948 -0.135079 7 1 0 -3.635740 0.395026 0.383898 8 1 0 -3.222070 -1.092223 -1.622313 9 1 0 -0.942729 -2.155851 -0.691571 10 6 0 0.640189 0.623648 0.698819 11 6 0 1.683079 1.571125 0.234887 12 6 0 2.448070 0.882761 -0.919487 13 6 0 2.918574 -0.538397 -0.561065 14 6 0 1.771481 -1.457697 -0.082263 15 6 0 1.047309 -0.779297 1.035802 16 1 0 1.249255 2.528545 -0.108292 17 1 0 1.789736 0.836890 -1.808372 18 1 0 3.411889 -0.994742 -1.438454 19 1 0 1.073105 -1.664672 -0.921174 20 1 0 -1.329449 -1.097133 2.005337 21 1 0 -2.435886 -2.294033 0.249721 22 1 0 -1.671680 -0.279816 -1.894187 23 1 0 -3.473869 1.313519 -1.120771 24 1 0 -1.369913 2.239225 -0.508471 25 1 0 1.306224 -1.028549 2.051170 26 1 0 2.177880 -2.437134 0.228319 27 1 0 3.687542 -0.479473 0.233305 28 1 0 3.318602 1.499877 -1.205911 29 1 0 2.377667 1.820507 1.060927 30 1 0 -2.161403 2.120732 1.070834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6724972 0.6922209 0.6004530 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 416.9061897042 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001304 -0.000325 0.002971 Ang= -0.37 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) = 0.608462733128E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062509224 -0.012122037 0.023432346 2 6 0.001191713 0.000022274 -0.000335198 3 6 0.000361947 -0.000863867 0.000805478 4 6 -0.001160114 -0.000075254 0.000109438 5 6 -0.000015136 0.000060483 -0.000466868 6 6 -0.000451883 0.000778404 0.000464581 7 1 0.000055266 0.000026193 -0.000223736 8 1 0.000076569 0.000203444 0.000053638 9 1 0.000037597 -0.000095119 -0.000238793 10 6 0.000143844 0.000680098 -0.000257354 11 6 0.000115725 0.000164687 0.000304182 12 6 -0.000017828 0.000217154 0.000196287 13 6 -0.000537216 -0.000239164 -0.000037725 14 6 0.000522263 -0.000226751 0.000092544 15 6 0.062611772 0.010939895 -0.023755484 16 1 -0.000091759 -0.000093153 -0.000037412 17 1 0.000112556 0.000020682 0.000033919 18 1 -0.000056413 -0.000060585 0.000049865 19 1 -0.000340161 0.000202673 0.000115580 20 1 -0.000050045 0.000285275 0.000100041 21 1 0.000066683 -0.000177597 -0.000086019 22 1 -0.000085979 -0.000007464 0.000080964 23 1 0.000262367 -0.000115668 0.000108118 24 1 0.000001516 0.000101488 -0.000163421 25 1 -0.000264919 0.000130816 0.000129002 26 1 0.000201165 -0.000170193 -0.000069351 27 1 0.000019063 -0.000049462 -0.000002815 28 1 0.000005174 0.000028559 0.000047045 29 1 -0.000035854 0.000006082 -0.000114834 30 1 -0.000168691 0.000428108 -0.000334018 ------------------------------------------------------------------- Cartesian Forces: Max 0.062611772 RMS 0.010119270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061583978 RMS 0.004794696 Search for a local minimum. Step number 16 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 15 16 DE= -1.12D-04 DEPred=-9.01D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 3.3978D+00 5.2391D-01 Trust test= 1.25D+00 RLast= 1.75D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00460 0.00563 0.00806 0.00959 Eigenvalues --- 0.01399 0.01566 0.01661 0.02144 0.02524 Eigenvalues --- 0.02977 0.03007 0.03331 0.03920 0.04207 Eigenvalues --- 0.04326 0.04667 0.04711 0.04873 0.04992 Eigenvalues --- 0.05200 0.05516 0.05697 0.06093 0.06107 Eigenvalues --- 0.06482 0.07471 0.07707 0.07996 0.08335 Eigenvalues --- 0.08396 0.08445 0.08749 0.08860 0.08932 Eigenvalues --- 0.09219 0.09443 0.09479 0.09596 0.10938 Eigenvalues --- 0.11624 0.12271 0.12325 0.13504 0.13668 Eigenvalues --- 0.16041 0.16948 0.17230 0.18860 0.21065 Eigenvalues --- 0.22447 0.24317 0.26539 0.27141 0.27466 Eigenvalues --- 0.27983 0.29099 0.30707 0.32156 0.32384 Eigenvalues --- 0.32728 0.32807 0.32878 0.32893 0.32925 Eigenvalues --- 0.32961 0.32990 0.33078 0.33113 0.33181 Eigenvalues --- 0.33233 0.33286 0.33415 0.33497 0.33968 Eigenvalues --- 0.35664 0.36644 0.37006 0.38568 0.42636 Eigenvalues --- 0.47249 0.514931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.44505675D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.35200 -0.35223 0.00022 Iteration 1 RMS(Cart)= 0.01564393 RMS(Int)= 0.00007533 Iteration 2 RMS(Cart)= 0.00010424 RMS(Int)= 0.00001818 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001818 Iteration 1 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83451 -0.00232 0.00110 -0.00075 0.00033 2.83484 R2 2.82948 -0.00088 -0.00012 -0.00153 -0.00167 2.82781 R3 3.96842 -0.06158 0.00000 0.00000 0.00000 3.96843 R4 2.03724 -0.00008 0.00038 0.00008 0.00046 2.03770 R5 2.80615 -0.00098 0.00030 -0.00263 -0.00233 2.80381 R6 2.53827 -0.00601 0.00000 0.00000 0.00000 2.53827 R7 2.92517 -0.00048 -0.00171 -0.00226 -0.00396 2.92121 R8 2.09372 -0.00011 0.00064 -0.00041 0.00023 2.09396 R9 2.08995 0.00055 0.00045 0.00161 0.00207 2.09201 R10 2.91115 0.00023 0.00070 -0.00072 -0.00001 2.91115 R11 2.08986 0.00023 0.00098 0.00081 0.00179 2.09165 R12 2.08583 0.00018 -0.00004 0.00062 0.00059 2.08641 R13 2.92533 0.00024 -0.00038 -0.00096 -0.00134 2.92400 R14 2.08686 -0.00001 -0.00008 -0.00010 -0.00018 2.08668 R15 2.09171 0.00011 0.00020 0.00033 0.00053 2.09224 R16 2.09795 -0.00007 0.00015 -0.00040 -0.00025 2.09771 R17 2.09032 0.00017 0.00030 0.00055 0.00086 2.09117 R18 2.80328 -0.00053 0.00005 0.00109 0.00113 2.80441 R19 2.83305 -0.00158 -0.00064 0.00335 0.00270 2.83575 R20 2.92244 0.00024 -0.00035 0.00152 0.00118 2.92362 R21 2.08952 -0.00013 -0.00087 -0.00046 -0.00134 2.08818 R22 2.09324 0.00008 0.00045 0.00039 0.00083 2.09407 R23 2.90891 0.00096 -0.00058 0.00279 0.00222 2.91113 R24 2.09208 0.00011 -0.00035 0.00045 0.00010 2.09217 R25 2.08787 0.00004 -0.00026 0.00028 0.00002 2.08789 R26 2.92156 0.00112 -0.00077 0.00196 0.00118 2.92274 R27 2.08849 0.00008 -0.00008 0.00045 0.00037 2.08886 R28 2.09223 -0.00002 -0.00039 -0.00001 -0.00040 2.09184 R29 2.82495 0.00026 -0.00061 0.00034 -0.00028 2.82467 R30 2.09950 -0.00031 -0.00048 -0.00116 -0.00164 2.09786 R31 2.08806 0.00010 0.00043 0.00039 0.00082 2.08888 R32 2.03542 0.00004 -0.00043 0.00029 -0.00014 2.03527 A1 1.99035 -0.00121 0.00159 0.00165 0.00312 1.99348 A2 2.08329 0.00010 -0.00244 -0.00403 -0.00642 2.07688 A3 2.06525 0.00062 0.00066 0.00037 0.00107 2.06632 A4 2.07950 0.00375 0.00283 0.00212 0.00490 2.08440 A5 1.82493 -0.01015 -0.00081 -0.00022 -0.00104 1.82389 A6 2.36033 0.00646 -0.00204 -0.00159 -0.00358 2.35676 A7 1.90066 -0.00195 -0.00039 0.00046 0.00000 1.90066 A8 1.92530 0.00082 -0.00019 0.00044 0.00026 1.92556 A9 1.93837 0.00031 0.00055 -0.00241 -0.00184 1.93652 A10 1.92388 0.00045 0.00028 0.00121 0.00151 1.92539 A11 1.92188 0.00079 -0.00060 0.00130 0.00071 1.92259 A12 1.85367 -0.00034 0.00037 -0.00099 -0.00062 1.85304 A13 1.95607 -0.00039 -0.00050 0.00220 0.00168 1.95775 A14 1.90880 0.00009 -0.00067 0.00040 -0.00028 1.90852 A15 1.91207 0.00029 0.00128 0.00101 0.00230 1.91438 A16 1.90720 0.00031 -0.00060 -0.00031 -0.00091 1.90629 A17 1.91869 -0.00021 0.00050 -0.00279 -0.00228 1.91641 A18 1.85841 -0.00007 0.00000 -0.00064 -0.00064 1.85777 A19 1.96928 0.00116 -0.00179 0.00156 -0.00027 1.96901 A20 1.91684 -0.00026 0.00049 -0.00226 -0.00176 1.91508 A21 1.90178 -0.00056 0.00016 -0.00008 0.00009 1.90187 A22 1.90985 -0.00022 0.00114 0.00080 0.00196 1.91182 A23 1.90455 -0.00037 -0.00038 -0.00030 -0.00068 1.90387 A24 1.85817 0.00019 0.00050 0.00021 0.00071 1.85888 A25 1.93585 -0.00038 0.00061 0.00070 0.00122 1.93707 A26 1.92388 0.00035 -0.00031 0.00028 -0.00001 1.92387 A27 1.92617 -0.00014 -0.00084 -0.00018 -0.00099 1.92518 A28 1.90619 -0.00005 0.00044 0.00196 0.00243 1.90862 A29 1.91912 0.00040 -0.00009 -0.00089 -0.00094 1.91817 A30 1.85071 -0.00016 0.00017 -0.00197 -0.00181 1.84891 A31 2.36534 0.00702 0.00175 0.00110 0.00288 2.36822 A32 1.82682 -0.00975 0.00081 0.00002 0.00080 1.82762 A33 2.06813 0.00278 -0.00175 -0.00180 -0.00357 2.06456 A34 1.87225 -0.00129 -0.00078 0.00182 0.00101 1.87326 A35 1.95441 0.00095 0.00167 0.00046 0.00213 1.95655 A36 1.92987 -0.00021 -0.00125 -0.00194 -0.00319 1.92669 A37 1.92604 0.00014 0.00031 0.00003 0.00034 1.92638 A38 1.92482 0.00063 -0.00016 -0.00010 -0.00026 1.92457 A39 1.85723 -0.00018 0.00022 -0.00032 -0.00009 1.85713 A40 1.96962 0.00045 -0.00023 0.00063 0.00039 1.97001 A41 1.90035 0.00003 0.00048 -0.00105 -0.00057 1.89978 A42 1.91202 -0.00034 0.00012 0.00008 0.00020 1.91223 A43 1.90759 -0.00060 -0.00020 -0.00018 -0.00038 1.90720 A44 1.91262 0.00037 -0.00042 0.00085 0.00044 1.91306 A45 1.85828 0.00006 0.00029 -0.00040 -0.00011 1.85816 A46 1.97610 -0.00048 -0.00030 -0.00204 -0.00236 1.97374 A47 1.91007 0.00001 -0.00063 0.00066 0.00004 1.91010 A48 1.90733 0.00032 0.00014 0.00107 0.00122 1.90855 A49 1.90872 -0.00002 0.00018 0.00058 0.00077 1.90948 A50 1.90156 0.00029 0.00056 0.00021 0.00077 1.90234 A51 1.85621 -0.00010 0.00009 -0.00039 -0.00031 1.85591 A52 1.89781 0.00008 -0.00070 -0.00255 -0.00330 1.89451 A53 1.92125 -0.00040 -0.00018 -0.00076 -0.00093 1.92031 A54 1.91903 0.00030 -0.00021 0.00115 0.00096 1.91998 A55 1.92280 0.00021 0.00093 0.00206 0.00300 1.92580 A56 1.95003 -0.00020 0.00045 0.00031 0.00077 1.95080 A57 1.85283 0.00000 -0.00026 -0.00012 -0.00040 1.85243 A58 1.96938 -0.00097 -0.00180 -0.00143 -0.00330 1.96608 A59 2.08717 0.00034 0.00094 0.00038 0.00134 2.08851 A60 2.07555 0.00022 0.00009 -0.00058 -0.00047 2.07508 D1 0.99031 -0.00016 -0.00984 -0.00561 -0.01548 0.97483 D2 -1.97667 -0.00109 -0.00942 -0.00683 -0.01628 -1.99296 D3 -1.59114 0.00052 -0.00980 -0.00230 -0.01210 -1.60324 D4 1.72506 -0.00041 -0.00938 -0.00352 -0.01291 1.71215 D5 -0.42341 0.00083 0.01275 -0.00233 0.01043 -0.41297 D6 1.69000 0.00074 0.01350 0.00079 0.01429 1.70429 D7 -2.55468 0.00067 0.01302 -0.00155 0.01148 -2.54320 D8 2.16423 -0.00002 0.01163 -0.00712 0.00450 2.16874 D9 -2.00554 -0.00010 0.01239 -0.00401 0.00836 -1.99718 D10 0.03296 -0.00017 0.01190 -0.00635 0.00555 0.03851 D11 -0.42307 0.00032 0.00381 0.00762 0.01145 -0.41162 D12 -2.53658 0.00050 0.00383 0.00557 0.00942 -2.52715 D13 1.69618 0.00021 0.00315 0.00800 0.01116 1.70735 D14 2.47741 -0.00064 0.00368 0.00970 0.01338 2.49080 D15 0.36391 -0.00046 0.00371 0.00765 0.01136 0.37527 D16 -1.68652 -0.00074 0.00302 0.01009 0.01310 -1.67342 D17 2.88743 0.00027 0.00753 0.00522 0.01274 2.90017 D18 -0.01066 0.00040 0.00372 0.00908 0.01278 0.00212 D19 -0.03700 0.00008 0.00725 0.00308 0.01034 -0.02665 D20 -2.93509 0.00021 0.00344 0.00693 0.01038 -2.92470 D21 -0.57028 -0.00044 -0.00225 -0.00258 -0.00482 -0.57510 D22 1.54750 -0.00024 -0.00381 -0.00125 -0.00505 1.54244 D23 -2.70492 -0.00011 -0.00345 -0.00123 -0.00468 -2.70960 D24 1.54409 -0.00039 -0.00256 -0.00100 -0.00355 1.54054 D25 -2.62132 -0.00020 -0.00411 0.00033 -0.00379 -2.62511 D26 -0.59055 -0.00006 -0.00376 0.00035 -0.00341 -0.59396 D27 -2.69956 -0.00006 -0.00229 -0.00071 -0.00298 -2.70255 D28 -0.58178 0.00014 -0.00385 0.00062 -0.00322 -0.58500 D29 1.44899 0.00027 -0.00350 0.00065 -0.00285 1.44614 D30 1.09517 -0.00008 0.00584 -0.00534 0.00048 1.09566 D31 -3.05223 0.00026 0.00642 -0.00486 0.00155 -3.05068 D32 -1.02307 0.00002 0.00739 -0.00592 0.00146 -1.02161 D33 -1.02353 -0.00014 0.00743 -0.00707 0.00036 -1.02317 D34 1.11226 0.00019 0.00802 -0.00660 0.00142 1.11368 D35 3.14142 -0.00005 0.00898 -0.00766 0.00133 -3.14044 D36 -3.05714 -0.00013 0.00749 -0.00452 0.00296 -3.05419 D37 -0.92136 0.00021 0.00808 -0.00405 0.00402 -0.91734 D38 1.10780 -0.00003 0.00904 -0.00511 0.00393 1.11173 D39 -0.53709 0.00048 -0.01030 0.00776 -0.00254 -0.53963 D40 -2.66089 0.00033 -0.01060 0.00565 -0.00494 -2.66583 D41 1.59830 0.00032 -0.01101 0.00740 -0.00362 1.59468 D42 -2.67679 0.00017 -0.01053 0.00901 -0.00152 -2.67831 D43 1.48260 0.00002 -0.01083 0.00690 -0.00392 1.47868 D44 -0.54140 0.00001 -0.01124 0.00865 -0.00260 -0.54400 D45 1.57958 0.00027 -0.01156 0.00848 -0.00308 1.57650 D46 -0.54422 0.00012 -0.01185 0.00637 -0.00548 -0.54970 D47 -2.56822 0.00012 -0.01227 0.00811 -0.00416 -2.57238 D48 -1.97765 0.00086 -0.00030 0.00095 0.00065 -1.97701 D49 0.13799 0.00075 0.00057 0.00246 0.00304 0.14103 D50 2.20595 0.00100 0.00110 0.00108 0.00218 2.20813 D51 0.89532 -0.00040 0.00425 -0.00305 0.00119 0.89651 D52 3.01097 -0.00051 0.00513 -0.00154 0.00358 3.01455 D53 -1.20426 -0.00026 0.00566 -0.00293 0.00273 -1.20154 D54 1.99613 0.00112 -0.00275 -0.00731 -0.01006 1.98607 D55 -1.71436 0.00047 -0.00409 -0.01030 -0.01439 -1.72876 D56 -0.95206 0.00012 -0.00632 -0.00468 -0.01098 -0.96303 D57 1.62064 -0.00053 -0.00765 -0.00767 -0.01531 1.60533 D58 -0.87669 0.00108 -0.00092 0.00404 0.00312 -0.87357 D59 1.24463 0.00064 -0.00099 0.00348 0.00249 1.24711 D60 -3.01277 0.00054 -0.00031 0.00245 0.00214 -3.01063 D61 -3.01011 0.00065 -0.00265 0.00230 -0.00034 -3.01045 D62 -0.88879 0.00021 -0.00272 0.00175 -0.00097 -0.88977 D63 1.13700 0.00011 -0.00204 0.00072 -0.00132 1.13568 D64 1.22611 0.00041 -0.00301 0.00274 -0.00028 1.22583 D65 -2.93577 -0.00004 -0.00309 0.00218 -0.00091 -2.93667 D66 -0.90998 -0.00013 -0.00241 0.00115 -0.00125 -0.91123 D67 0.95863 0.00028 -0.00037 0.00010 -0.00028 0.95835 D68 3.09273 -0.00007 -0.00081 -0.00007 -0.00089 3.09184 D69 -1.16430 0.00000 -0.00098 0.00043 -0.00055 -1.16485 D70 -1.15859 0.00037 -0.00068 0.00114 0.00046 -1.15813 D71 0.97552 0.00002 -0.00112 0.00097 -0.00015 0.97537 D72 3.00167 0.00009 -0.00129 0.00148 0.00019 3.00186 D73 3.09438 0.00043 -0.00068 0.00125 0.00057 3.09495 D74 -1.05471 0.00008 -0.00112 0.00108 -0.00004 -1.05475 D75 0.97145 0.00015 -0.00129 0.00158 0.00030 0.97175 D76 -0.93106 -0.00036 -0.00165 -0.00754 -0.00918 -0.94023 D77 1.17681 -0.00029 -0.00106 -0.00708 -0.00814 1.16867 D78 -3.07112 -0.00035 -0.00162 -0.00700 -0.00861 -3.07973 D79 -3.06591 -0.00002 -0.00076 -0.00741 -0.00816 -3.07407 D80 -0.95804 0.00004 -0.00017 -0.00695 -0.00712 -0.96516 D81 1.07721 -0.00001 -0.00072 -0.00687 -0.00759 1.06962 D82 1.19510 -0.00006 -0.00127 -0.00738 -0.00865 1.18645 D83 -2.98021 0.00000 -0.00068 -0.00692 -0.00761 -2.98782 D84 -0.94496 -0.00005 -0.00124 -0.00684 -0.00808 -0.95304 D85 0.89013 -0.00057 0.00469 0.01033 0.01501 0.90514 D86 -1.68670 0.00003 0.00570 0.01295 0.01865 -1.66805 D87 -1.21677 -0.00026 0.00479 0.01161 0.01640 -1.20038 D88 2.48957 0.00034 0.00580 0.01423 0.02004 2.50962 D89 3.01137 -0.00028 0.00424 0.01025 0.01447 3.02584 D90 0.43453 0.00032 0.00525 0.01287 0.01812 0.45265 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.051590 0.001800 NO RMS Displacement 0.015632 0.001200 NO Predicted change in Energy=-3.306310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720198 -0.039156 -2.127193 2 6 0 0.406524 1.163277 -1.286861 3 6 0 1.484331 2.132489 -0.970054 4 6 0 2.849934 1.416610 -1.080798 5 6 0 2.763677 -0.066379 -0.672769 6 6 0 1.830366 -0.888599 -1.593127 7 1 0 3.217615 1.487182 -2.122407 8 1 0 3.773404 -0.513308 -0.676552 9 1 0 1.416906 -1.747823 -1.024781 10 6 0 -0.832826 0.934793 -0.822122 11 6 0 -1.694427 1.518043 0.236088 12 6 0 -1.886058 0.434446 1.323590 13 6 0 -2.325350 -0.923847 0.744612 14 6 0 -1.371012 -1.453166 -0.351372 15 6 0 -1.216238 -0.396963 -1.397679 16 1 0 -1.252765 2.430523 0.675835 17 1 0 -0.933391 0.306646 1.872981 18 1 0 -2.395299 -1.666282 1.560550 19 1 0 -0.384830 -1.704363 0.092195 20 1 0 0.589571 0.021477 -3.195840 21 1 0 2.412943 -1.327055 -2.425549 22 1 0 2.394478 -0.132135 0.368954 23 1 0 3.593857 1.935169 -0.450978 24 1 0 1.346165 2.541844 0.050322 25 1 0 -1.838748 -0.438931 -2.275568 26 1 0 -1.766327 -2.394718 -0.774562 27 1 0 -3.343710 -0.829931 0.320978 28 1 0 -2.630217 0.780326 2.063397 29 1 0 -2.674854 1.816643 -0.185292 30 1 0 1.451438 2.999780 -1.657277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500132 0.000000 3 C 2.576609 1.483714 0.000000 4 C 2.783877 2.465135 1.545839 0.000000 5 C 2.508365 2.728613 2.561274 1.540514 0.000000 6 C 1.496413 2.516211 3.104019 2.572156 1.547312 7 H 2.926913 2.950471 2.179130 1.106851 2.172800 8 H 3.413392 3.810419 3.510875 2.177337 1.104223 9 H 2.149479 3.092582 3.881284 3.474240 2.182879 10 C 2.250260 1.343197 2.612581 3.723142 3.736240 11 C 3.720266 2.619013 3.454971 4.732409 4.817791 12 C 4.350261 3.549871 4.416297 5.401421 5.084911 13 C 4.278470 3.993258 5.176383 5.966023 5.351862 14 C 3.086442 3.298568 4.625222 5.155974 4.372886 15 C 2.100000 2.253883 3.724791 4.463543 4.058880 16 H 4.224792 2.865542 3.207721 4.576671 4.917831 17 H 4.342272 3.537483 4.154748 4.926498 4.504254 18 H 5.094439 4.895341 5.990505 6.632753 5.844864 19 H 2.986584 3.278933 4.398133 4.645437 3.630601 20 H 1.078307 2.231908 3.195479 3.395444 3.331718 21 H 2.147810 3.394714 3.866424 3.086586 2.187363 22 H 3.007093 2.893402 2.783852 2.169753 1.107167 23 H 3.868536 3.384317 2.181392 1.104082 2.178207 24 H 3.434380 2.138090 1.108074 2.192466 3.055328 25 H 2.594232 2.930164 4.399935 5.182109 4.887748 26 H 3.682538 4.200364 5.576791 5.994153 5.094356 27 H 4.809804 4.541177 5.809706 6.735960 6.234639 28 H 5.427511 4.537915 5.287691 6.350030 6.107177 29 H 4.329128 3.336950 4.244341 5.611171 5.775901 30 H 3.160801 2.145180 1.107046 2.189646 3.477436 6 7 8 9 10 6 C 0.000000 7 H 2.801595 0.000000 8 H 2.180906 2.530091 0.000000 9 H 1.110060 3.861683 2.682978 0.000000 10 C 3.318403 4.289749 4.830688 3.506965 0.000000 11 C 4.643502 5.449000 5.903937 4.683596 1.484030 12 C 4.906067 6.247450 6.076868 4.602904 2.442074 13 C 4.768253 6.690091 6.275592 4.220684 2.852512 14 C 3.479872 5.730420 5.239665 2.883191 2.492710 15 C 3.092200 4.871784 5.042825 2.982838 1.500615 16 H 5.066602 5.357644 5.979755 5.241929 2.158108 17 H 4.591391 5.881126 5.415382 4.259316 2.769163 18 H 5.329794 7.417095 6.662347 4.606896 3.857984 19 H 2.900496 5.297927 4.393233 2.120325 2.828750 20 H 2.221823 3.194865 4.095070 2.920343 2.914086 21 H 1.106602 2.942673 2.360514 1.769545 4.268718 22 H 2.177205 3.083280 1.771951 2.347039 3.601735 23 H 3.519669 1.770854 2.465393 4.316573 4.553463 24 H 3.834490 3.055386 3.969105 4.422906 2.844604 25 H 3.759032 5.412964 5.835977 3.725179 2.238639 26 H 3.984299 6.459528 5.851318 3.257922 3.458226 27 H 5.517092 7.374966 7.193652 5.031606 3.274976 28 H 6.004355 7.226184 7.084291 5.683977 3.403042 29 H 5.440344 6.211453 6.873867 5.491145 2.139224 30 H 3.907326 2.371430 4.323788 4.789675 3.190536 11 12 13 14 15 11 C 0.000000 12 C 1.547115 0.000000 13 C 2.572836 1.540504 0.000000 14 C 3.045947 2.575626 1.546649 0.000000 15 C 2.562247 2.923218 2.469240 1.494750 0.000000 16 H 1.105017 2.192025 3.522352 4.018978 3.506490 17 H 2.173954 1.107131 2.173679 2.869878 3.357422 18 H 3.519282 2.174519 1.105376 2.179456 3.428188 19 H 3.481329 2.888689 2.190998 1.110138 2.149479 20 H 4.385714 5.169577 4.991749 3.756256 2.582522 21 H 5.661218 5.969954 5.715236 4.316994 3.884912 22 H 4.411336 4.422142 4.800490 4.054986 4.028448 23 H 5.349018 5.952372 6.681349 6.011711 5.428821 24 H 3.213701 4.063202 5.096379 4.848146 4.159231 25 H 3.187318 3.703912 3.097324 2.224855 1.077019 26 H 4.041817 3.524308 2.187204 1.105388 2.163769 27 H 2.870597 2.174541 1.106952 2.175319 2.769004 28 H 2.181510 1.104862 2.176314 3.522101 3.919744 29 H 1.108134 2.193033 2.914989 3.524095 2.915047 30 H 3.959399 5.158041 5.952147 5.431422 4.326864 16 17 18 19 20 16 H 0.000000 17 H 2.458864 0.000000 18 H 4.344182 2.475325 0.000000 19 H 4.265118 2.741583 2.489880 0.000000 20 H 4.918086 5.300347 5.863550 3.839161 0.000000 21 H 6.097163 5.687205 6.254858 3.782715 2.395114 22 H 4.468084 3.678226 5.168701 3.205160 3.998629 23 H 5.000483 5.343112 7.272323 5.419519 4.496912 24 H 2.675462 3.676217 5.829894 4.585671 4.178785 25 H 4.157875 4.311150 4.065949 3.053113 2.637349 26 H 5.064617 3.873065 2.525663 1.770986 4.153413 27 H 3.889542 3.083855 1.770735 3.093856 5.344493 28 H 2.558486 1.771962 2.508771 3.886011 6.213087 29 H 1.772209 3.090190 3.906006 4.209358 4.789831 30 H 3.616653 5.040149 6.850104 5.344296 3.461254 21 22 23 24 25 21 H 0.000000 22 H 3.039313 0.000000 23 H 3.991941 2.526766 0.000000 24 H 4.715542 2.889749 2.381486 0.000000 25 H 4.346048 5.000782 6.203118 4.943526 0.000000 26 H 4.618654 4.872290 6.898130 5.893868 2.466448 27 H 6.397625 5.780660 7.508098 5.782478 3.026524 28 H 7.072847 5.380640 6.811376 4.792393 4.575984 29 H 6.386491 5.459217 6.275458 4.092679 3.186839 30 H 4.498471 3.847575 2.679275 1.771068 4.799202 26 27 28 29 30 26 H 0.000000 27 H 2.477277 0.000000 28 H 4.345252 2.477503 0.000000 29 H 4.348359 2.776335 2.476398 0.000000 30 H 6.343012 6.447762 5.952252 4.537933 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054095 -0.825298 0.999907 2 6 0 -0.699492 0.596319 0.677948 3 6 0 -1.759517 1.524771 0.213481 4 6 0 -2.912116 0.700168 -0.403903 5 6 0 -2.405222 -0.577794 -1.098924 6 6 0 -1.719144 -1.560940 -0.120714 7 1 0 -3.630783 0.422245 0.390700 8 1 0 -3.245574 -1.085641 -1.604106 9 1 0 -0.975219 -2.171382 -0.674039 10 6 0 0.643330 0.620835 0.698047 11 6 0 1.695073 1.564945 0.245456 12 6 0 2.462488 0.880344 -0.910382 13 6 0 2.919545 -0.548914 -0.561856 14 6 0 1.759219 -1.460785 -0.098978 15 6 0 1.045362 -0.786740 1.028120 16 1 0 1.271825 2.528522 -0.091357 17 1 0 1.809082 0.847505 -1.803533 18 1 0 3.414237 -1.001553 -1.440637 19 1 0 1.061279 -1.645546 -0.942276 20 1 0 -1.324196 -1.080242 2.012228 21 1 0 -2.463221 -2.276530 0.277844 22 1 0 -1.686045 -0.295139 -1.891836 23 1 0 -3.469533 1.322498 -1.125699 24 1 0 -1.350261 2.233358 -0.533674 25 1 0 1.312721 -1.041365 2.039878 26 1 0 2.151450 -2.450740 0.197716 27 1 0 3.684071 -0.504873 0.237458 28 1 0 3.339435 1.493171 -1.186294 29 1 0 2.386530 1.800965 1.078608 30 1 0 -2.138381 2.143287 1.049814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6747118 0.6910685 0.5987231 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 416.7933368720 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000099 -0.000281 0.002333 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) = 0.608114509774E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062498410 -0.011397444 0.023569600 2 6 -0.000182947 -0.000724003 -0.000103596 3 6 0.000250172 0.000212253 0.000340949 4 6 0.000116516 -0.000308268 -0.000251549 5 6 -0.000220959 0.000214219 -0.000100335 6 6 -0.000237108 0.000121499 0.000180493 7 1 -0.000020237 0.000012226 0.000111387 8 1 0.000026794 -0.000001457 0.000056032 9 1 0.000152721 0.000009078 -0.000127532 10 6 -0.000527384 0.000018351 0.000097909 11 6 -0.000021194 -0.000403111 -0.000008237 12 6 -0.000099448 -0.000038028 -0.000217694 13 6 -0.000107609 0.000161337 0.000184052 14 6 -0.000122583 -0.000480926 0.000206563 15 6 0.063051182 0.011886347 -0.023947468 16 1 0.000118621 0.000030003 0.000022797 17 1 0.000045681 -0.000006370 -0.000003675 18 1 0.000016557 0.000062412 -0.000077403 19 1 -0.000095855 0.000198128 0.000122149 20 1 -0.000002665 -0.000039188 0.000012264 21 1 0.000049228 -0.000165763 -0.000045862 22 1 0.000025959 0.000012952 0.000015355 23 1 0.000116367 0.000019970 0.000031130 24 1 0.000024608 0.000082628 -0.000152154 25 1 -0.000141659 0.000193157 0.000099171 26 1 0.000217993 0.000086079 0.000010885 27 1 0.000047613 0.000032970 0.000000550 28 1 0.000014102 -0.000019092 -0.000068142 29 1 0.000040180 0.000000374 0.000070201 30 1 -0.000036238 0.000229667 -0.000027842 ------------------------------------------------------------------- Cartesian Forces: Max 0.063051182 RMS 0.010156640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061726718 RMS 0.004803815 Search for a local minimum. Step number 17 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 15 16 17 DE= -3.48D-05 DEPred=-3.31D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-02 DXNew= 3.3978D+00 2.4068D-01 Trust test= 1.05D+00 RLast= 8.02D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00447 0.00515 0.00830 0.00965 Eigenvalues --- 0.01400 0.01474 0.01667 0.02142 0.02513 Eigenvalues --- 0.02898 0.03029 0.03455 0.04026 0.04253 Eigenvalues --- 0.04360 0.04656 0.04707 0.04878 0.05010 Eigenvalues --- 0.05205 0.05515 0.05715 0.06106 0.06136 Eigenvalues --- 0.06551 0.07396 0.07750 0.07969 0.08333 Eigenvalues --- 0.08380 0.08442 0.08753 0.08863 0.08937 Eigenvalues --- 0.09268 0.09454 0.09522 0.09745 0.10861 Eigenvalues --- 0.11677 0.12268 0.12318 0.13503 0.13634 Eigenvalues --- 0.16012 0.17163 0.17187 0.18816 0.21139 Eigenvalues --- 0.22552 0.24328 0.26819 0.27377 0.27519 Eigenvalues --- 0.28576 0.29155 0.30988 0.32167 0.32443 Eigenvalues --- 0.32705 0.32776 0.32877 0.32906 0.32933 Eigenvalues --- 0.32965 0.32978 0.33094 0.33116 0.33180 Eigenvalues --- 0.33261 0.33345 0.33445 0.33537 0.33964 Eigenvalues --- 0.36413 0.36578 0.37130 0.38479 0.42671 Eigenvalues --- 0.46988 0.519641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.36363173D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00617 0.21504 -0.26905 0.04784 Iteration 1 RMS(Cart)= 0.00630135 RMS(Int)= 0.00003271 Iteration 2 RMS(Cart)= 0.00002669 RMS(Int)= 0.00002560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002560 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83484 -0.00219 0.00059 -0.00080 -0.00023 2.83461 R2 2.82781 -0.00032 -0.00040 0.00002 -0.00035 2.82746 R3 3.96843 -0.06173 0.00000 0.00000 0.00000 3.96842 R4 2.03770 -0.00001 0.00024 -0.00004 0.00020 2.03790 R5 2.80381 0.00001 0.00046 0.00160 0.00202 2.80583 R6 2.53827 -0.00601 0.00000 0.00000 0.00000 2.53827 R7 2.92121 0.00034 -0.00095 0.00050 -0.00047 2.92074 R8 2.09396 -0.00011 0.00019 -0.00045 -0.00026 2.09370 R9 2.09201 0.00020 0.00057 0.00037 0.00095 2.09296 R10 2.91115 0.00043 0.00019 -0.00091 -0.00071 2.91044 R11 2.09165 -0.00011 0.00039 -0.00051 -0.00012 2.09152 R12 2.08641 0.00011 0.00045 0.00018 0.00064 2.08705 R13 2.92400 0.00045 -0.00023 -0.00049 -0.00068 2.92331 R14 2.08668 0.00002 0.00015 0.00000 0.00016 2.08684 R15 2.09224 0.00001 0.00024 -0.00005 0.00019 2.09243 R16 2.09771 -0.00013 -0.00008 -0.00055 -0.00063 2.09708 R17 2.09117 0.00013 0.00032 0.00039 0.00071 2.09188 R18 2.80441 -0.00101 -0.00011 -0.00009 -0.00020 2.80421 R19 2.83575 -0.00247 -0.00045 -0.00004 -0.00050 2.83526 R20 2.92362 -0.00015 -0.00032 -0.00021 -0.00053 2.92310 R21 2.08818 0.00008 -0.00029 0.00033 0.00004 2.08822 R22 2.09407 -0.00006 -0.00002 -0.00016 -0.00018 2.09389 R23 2.91113 0.00024 -0.00077 -0.00001 -0.00077 2.91036 R24 2.09217 0.00004 0.00002 0.00023 0.00025 2.09242 R25 2.08789 -0.00006 -0.00025 0.00001 -0.00024 2.08765 R26 2.92274 0.00083 -0.00038 0.00050 0.00012 2.92286 R27 2.08886 -0.00010 -0.00018 -0.00012 -0.00030 2.08856 R28 2.09184 -0.00004 -0.00024 0.00001 -0.00023 2.09160 R29 2.82467 0.00026 -0.00035 0.00100 0.00065 2.82532 R30 2.09786 -0.00008 -0.00050 -0.00022 -0.00073 2.09713 R31 2.08888 -0.00016 0.00017 -0.00054 -0.00037 2.08851 R32 2.03527 -0.00001 0.00013 -0.00005 0.00008 2.03535 A1 1.99348 -0.00114 0.00006 0.00093 0.00110 1.99458 A2 2.07688 0.00043 -0.00066 -0.00026 -0.00096 2.07592 A3 2.06632 0.00033 0.00010 -0.00035 -0.00031 2.06601 A4 2.08440 0.00335 0.00076 -0.00035 0.00051 2.08490 A5 1.82389 -0.00999 0.00008 0.00088 0.00095 1.82484 A6 2.35676 0.00669 -0.00033 -0.00044 -0.00074 2.35602 A7 1.90066 -0.00178 -0.00050 -0.00103 -0.00152 1.89914 A8 1.92556 0.00077 0.00088 0.00000 0.00088 1.92644 A9 1.93652 0.00036 -0.00045 0.00041 -0.00004 1.93648 A10 1.92539 0.00034 0.00071 0.00030 0.00100 1.92638 A11 1.92259 0.00071 -0.00054 0.00161 0.00109 1.92369 A12 1.85304 -0.00033 -0.00008 -0.00126 -0.00135 1.85170 A13 1.95775 -0.00057 0.00016 -0.00311 -0.00295 1.95480 A14 1.90852 0.00014 -0.00066 0.00135 0.00072 1.90925 A15 1.91438 0.00024 0.00064 0.00086 0.00148 1.91585 A16 1.90629 0.00036 0.00042 0.00084 0.00126 1.90755 A17 1.91641 -0.00003 -0.00050 0.00047 -0.00003 1.91638 A18 1.85777 -0.00011 -0.00008 -0.00025 -0.00034 1.85743 A19 1.96901 0.00118 -0.00012 -0.00225 -0.00227 1.96674 A20 1.91508 -0.00021 -0.00059 0.00103 0.00042 1.91550 A21 1.90187 -0.00052 0.00039 0.00020 0.00055 1.90242 A22 1.91182 -0.00033 0.00094 0.00045 0.00134 1.91316 A23 1.90387 -0.00035 -0.00061 0.00108 0.00047 1.90434 A24 1.85888 0.00016 -0.00002 -0.00041 -0.00041 1.85846 A25 1.93707 -0.00030 -0.00018 -0.00174 -0.00177 1.93530 A26 1.92387 0.00031 -0.00028 0.00194 0.00161 1.92548 A27 1.92518 -0.00005 0.00026 0.00037 0.00058 1.92576 A28 1.90862 -0.00014 0.00056 0.00082 0.00136 1.90998 A29 1.91817 0.00031 0.00011 0.00016 0.00022 1.91839 A30 1.84891 -0.00012 -0.00047 -0.00151 -0.00196 1.84694 A31 2.36822 0.00697 0.00060 -0.00014 0.00051 2.36873 A32 1.82762 -0.00989 -0.00007 -0.00082 -0.00090 1.82672 A33 2.06456 0.00299 -0.00062 0.00054 -0.00005 2.06452 A34 1.87326 -0.00136 -0.00019 0.00148 0.00128 1.87454 A35 1.95655 0.00091 0.00055 -0.00107 -0.00051 1.95604 A36 1.92669 -0.00008 -0.00057 0.00030 -0.00026 1.92642 A37 1.92638 0.00016 -0.00021 0.00002 -0.00019 1.92619 A38 1.92457 0.00060 0.00028 -0.00073 -0.00044 1.92413 A39 1.85713 -0.00017 0.00013 -0.00005 0.00008 1.85721 A40 1.97001 0.00047 0.00012 -0.00003 0.00009 1.97010 A41 1.89978 0.00008 0.00009 -0.00030 -0.00021 1.89957 A42 1.91223 -0.00037 0.00013 -0.00024 -0.00011 1.91212 A43 1.90720 -0.00066 -0.00019 0.00011 -0.00008 1.90713 A44 1.91306 0.00037 -0.00037 0.00030 -0.00007 1.91299 A45 1.85816 0.00009 0.00023 0.00016 0.00039 1.85856 A46 1.97374 -0.00046 -0.00024 -0.00157 -0.00182 1.97192 A47 1.91010 0.00002 -0.00035 0.00055 0.00020 1.91031 A48 1.90855 0.00025 0.00021 0.00039 0.00060 1.90915 A49 1.90948 -0.00006 0.00010 0.00015 0.00026 1.90974 A50 1.90234 0.00034 0.00014 0.00025 0.00039 1.90273 A51 1.85591 -0.00006 0.00017 0.00034 0.00050 1.85641 A52 1.89451 0.00004 -0.00068 -0.00101 -0.00170 1.89280 A53 1.92031 -0.00040 -0.00009 -0.00112 -0.00121 1.91911 A54 1.91998 0.00035 -0.00026 0.00160 0.00135 1.92133 A55 1.92580 0.00014 0.00063 -0.00019 0.00044 1.92624 A56 1.95080 -0.00017 0.00045 0.00022 0.00067 1.95147 A57 1.85243 0.00003 -0.00003 0.00052 0.00049 1.85292 A58 1.96608 -0.00105 -0.00056 -0.00089 -0.00148 1.96461 A59 2.08851 0.00025 0.00024 -0.00049 -0.00025 2.08826 A60 2.07508 0.00033 -0.00034 0.00019 -0.00015 2.07494 D1 0.97483 -0.00010 -0.00196 -0.00204 -0.00397 0.97087 D2 -1.99296 -0.00100 -0.00483 -0.00245 -0.00733 -2.00029 D3 -1.60324 0.00046 -0.00112 -0.00249 -0.00360 -1.60684 D4 1.71215 -0.00044 -0.00399 -0.00290 -0.00696 1.70519 D5 -0.41297 0.00059 0.00136 0.00806 0.00939 -0.40359 D6 1.70429 0.00043 0.00176 0.00924 0.01101 1.71530 D7 -2.54320 0.00043 0.00116 0.00878 0.00991 -2.53329 D8 2.16874 0.00007 0.00029 0.00853 0.00880 2.17753 D9 -1.99718 -0.00010 0.00069 0.00971 0.01042 -1.98677 D10 0.03851 -0.00009 0.00010 0.00925 0.00933 0.04783 D11 -0.41162 0.00027 0.00190 0.00000 0.00185 -0.40977 D12 -2.52715 0.00051 0.00078 0.00028 0.00105 -2.52611 D13 1.70735 0.00021 0.00062 0.00159 0.00219 1.70954 D14 2.49080 -0.00074 0.00606 0.00073 0.00676 2.49755 D15 0.37527 -0.00050 0.00494 0.00101 0.00595 0.38122 D16 -1.67342 -0.00080 0.00478 0.00232 0.00709 -1.66633 D17 2.90017 0.00002 0.00213 -0.00007 0.00201 2.90218 D18 0.00212 0.00000 0.00228 0.00209 0.00435 0.00647 D19 -0.02665 -0.00006 -0.00177 -0.00063 -0.00238 -0.02903 D20 -2.92470 -0.00007 -0.00163 0.00153 -0.00005 -2.92475 D21 -0.57510 -0.00038 -0.00128 -0.00322 -0.00449 -0.57959 D22 1.54244 -0.00021 -0.00109 -0.00328 -0.00434 1.53810 D23 -2.70960 -0.00012 -0.00119 -0.00231 -0.00349 -2.71309 D24 1.54054 -0.00036 -0.00006 -0.00369 -0.00376 1.53678 D25 -2.62511 -0.00018 0.00013 -0.00374 -0.00361 -2.62872 D26 -0.59396 -0.00010 0.00003 -0.00278 -0.00276 -0.59672 D27 -2.70255 -0.00013 -0.00006 -0.00408 -0.00415 -2.70670 D28 -0.58500 0.00005 0.00013 -0.00414 -0.00400 -0.58901 D29 1.44614 0.00014 0.00003 -0.00318 -0.00315 1.44299 D30 1.09566 -0.00005 0.00091 0.01059 0.01154 1.10720 D31 -3.05068 0.00019 0.00160 0.01036 0.01200 -3.03868 D32 -1.02161 -0.00002 0.00147 0.01056 0.01205 -1.00956 D33 -1.02317 -0.00010 0.00132 0.01035 0.01170 -1.01147 D34 1.11368 0.00015 0.00201 0.01013 0.01216 1.12584 D35 -3.14044 -0.00007 0.00188 0.01032 0.01221 -3.12823 D36 -3.05419 -0.00016 0.00148 0.00990 0.01140 -3.04279 D37 -0.91734 0.00008 0.00217 0.00968 0.01186 -0.90548 D38 1.11173 -0.00013 0.00204 0.00987 0.01191 1.12364 D39 -0.53963 0.00031 -0.00051 -0.01251 -0.01301 -0.55264 D40 -2.66583 0.00022 -0.00041 -0.01435 -0.01479 -2.68062 D41 1.59468 0.00026 -0.00023 -0.01310 -0.01332 1.58136 D42 -2.67831 0.00000 -0.00036 -0.01261 -0.01296 -2.69126 D43 1.47868 -0.00009 -0.00026 -0.01446 -0.01473 1.46394 D44 -0.54400 -0.00005 -0.00008 -0.01320 -0.01327 -0.55727 D45 1.57650 0.00019 -0.00052 -0.01299 -0.01348 1.56302 D46 -0.54970 0.00010 -0.00042 -0.01483 -0.01525 -0.56496 D47 -2.57238 0.00014 -0.00024 -0.01357 -0.01379 -2.58617 D48 -1.97701 0.00083 0.00075 -0.00129 -0.00055 -1.97755 D49 0.14103 0.00067 0.00070 -0.00094 -0.00024 0.14079 D50 2.20813 0.00098 0.00084 -0.00149 -0.00065 2.20748 D51 0.89651 -0.00031 0.00063 -0.00382 -0.00319 0.89333 D52 3.01455 -0.00047 0.00058 -0.00347 -0.00288 3.01167 D53 -1.20154 -0.00016 0.00073 -0.00402 -0.00329 -1.20482 D54 1.98607 0.00124 -0.00210 -0.00057 -0.00265 1.98342 D55 -1.72876 0.00055 -0.00334 -0.00252 -0.00585 -1.73461 D56 -0.96303 0.00015 -0.00213 0.00121 -0.00092 -0.96396 D57 1.60533 -0.00054 -0.00337 -0.00074 -0.00413 1.60120 D58 -0.87357 0.00106 0.00019 0.00217 0.00237 -0.87120 D59 1.24711 0.00058 0.00009 0.00209 0.00218 1.24929 D60 -3.01063 0.00053 0.00049 0.00198 0.00247 -3.00816 D61 -3.01045 0.00072 -0.00025 0.00253 0.00229 -3.00816 D62 -0.88977 0.00025 -0.00034 0.00244 0.00210 -0.88766 D63 1.13568 0.00019 0.00006 0.00234 0.00240 1.13807 D64 1.22583 0.00047 -0.00044 0.00302 0.00257 1.22840 D65 -2.93667 0.00000 -0.00054 0.00293 0.00239 -2.93429 D66 -0.91123 -0.00006 -0.00014 0.00283 0.00268 -0.90855 D67 0.95835 0.00034 0.00018 0.00184 0.00202 0.96037 D68 3.09184 -0.00005 -0.00011 0.00136 0.00125 3.09309 D69 -1.16485 0.00003 0.00002 0.00230 0.00231 -1.16254 D70 -1.15813 0.00039 0.00012 0.00216 0.00228 -1.15584 D71 0.97537 0.00001 -0.00017 0.00168 0.00151 0.97688 D72 3.00186 0.00009 -0.00004 0.00261 0.00257 3.00443 D73 3.09495 0.00045 0.00016 0.00173 0.00189 3.09683 D74 -1.05475 0.00007 -0.00013 0.00125 0.00112 -1.05363 D75 0.97175 0.00015 -0.00001 0.00219 0.00218 0.97393 D76 -0.94023 -0.00028 -0.00135 -0.00511 -0.00646 -0.94670 D77 1.16867 -0.00033 -0.00107 -0.00665 -0.00772 1.16095 D78 -3.07973 -0.00032 -0.00131 -0.00574 -0.00704 -3.08677 D79 -3.07407 0.00006 -0.00081 -0.00485 -0.00567 -3.07974 D80 -0.96516 0.00001 -0.00052 -0.00640 -0.00692 -0.97208 D81 1.06962 0.00002 -0.00076 -0.00548 -0.00624 1.06338 D82 1.18645 -0.00003 -0.00115 -0.00548 -0.00663 1.17983 D83 -2.98782 -0.00007 -0.00086 -0.00702 -0.00789 -2.99571 D84 -0.95304 -0.00006 -0.00110 -0.00611 -0.00721 -0.96024 D85 0.90514 -0.00077 0.00233 0.00374 0.00607 0.91121 D86 -1.66805 -0.00005 0.00336 0.00592 0.00928 -1.65878 D87 -1.20038 -0.00039 0.00249 0.00587 0.00836 -1.19202 D88 2.50962 0.00032 0.00351 0.00805 0.01156 2.52118 D89 3.02584 -0.00041 0.00184 0.00520 0.00704 3.03288 D90 0.45265 0.00031 0.00286 0.00738 0.01024 0.46289 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.029948 0.001800 NO RMS Displacement 0.006302 0.001200 NO Predicted change in Energy=-9.815838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720425 -0.040147 -2.127032 2 6 0 0.407715 1.160656 -1.284230 3 6 0 1.486005 2.130769 -0.966816 4 6 0 2.850809 1.414898 -1.083807 5 6 0 2.762138 -0.066935 -0.673527 6 6 0 1.834935 -0.888164 -1.600315 7 1 0 3.214021 1.484432 -2.126985 8 1 0 3.771925 -0.513924 -0.668889 9 1 0 1.427796 -1.755620 -1.040628 10 6 0 -0.832497 0.934130 -0.820831 11 6 0 -1.694732 1.518069 0.236332 12 6 0 -1.891034 0.435491 1.323618 13 6 0 -2.328959 -0.922581 0.744175 14 6 0 -1.367764 -1.452398 -0.345650 15 6 0 -1.214936 -0.398281 -1.394833 16 1 0 -1.251916 2.429635 0.676866 17 1 0 -0.940212 0.307438 1.876402 18 1 0 -2.403669 -1.664104 1.560307 19 1 0 -0.382688 -1.695598 0.103831 20 1 0 0.584586 0.022183 -3.195037 21 1 0 2.420713 -1.316377 -2.436315 22 1 0 2.385300 -0.131347 0.365649 23 1 0 3.598972 1.932365 -0.457530 24 1 0 1.350280 2.537853 0.054648 25 1 0 -1.840321 -0.441420 -2.270672 26 1 0 -1.755618 -2.397736 -0.766782 27 1 0 -3.344618 -0.828378 0.314489 28 1 0 -2.637695 0.782348 2.060250 29 1 0 -2.673771 1.818603 -0.186655 30 1 0 1.450163 3.000734 -1.651313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500010 0.000000 3 C 2.577807 1.484783 0.000000 4 C 2.782805 2.464451 1.545589 0.000000 5 C 2.506388 2.724564 2.558209 1.540137 0.000000 6 C 1.496226 2.516849 3.104356 2.569606 1.546951 7 H 2.922732 2.947952 2.179399 1.106787 2.173356 8 H 3.415010 3.807988 3.508360 2.177376 1.104306 9 H 2.150231 3.099125 3.887526 3.475488 2.183321 10 C 2.250987 1.343197 2.613180 3.723846 3.734331 11 C 3.721090 2.619186 3.455439 4.734485 4.817029 12 C 4.353496 3.551194 4.418647 5.407402 5.088519 13 C 4.280334 3.992955 5.177296 5.969533 5.353623 14 C 3.086796 3.295650 4.622654 5.153894 4.368421 15 C 2.100000 2.252890 3.724833 4.462582 4.055514 16 H 4.225138 2.865411 3.207371 4.578429 4.916203 17 H 4.348105 3.540408 4.158721 4.935701 4.511063 18 H 5.098399 4.896381 5.993078 6.639363 5.850344 19 H 2.989001 3.272559 4.390829 4.641247 3.625846 20 H 1.078412 2.231274 3.197446 3.395984 3.332819 21 H 2.148347 3.393399 3.862113 3.078006 2.187487 22 H 2.998930 2.881357 2.775133 2.169907 1.107268 23 H 3.868342 3.385719 2.182513 1.104420 2.178106 24 H 3.435480 2.139555 1.107938 2.192873 3.050983 25 H 2.595973 2.931447 4.402345 5.182785 4.886076 26 H 3.679579 4.196418 5.572746 5.987976 5.084432 27 H 4.806965 4.537859 5.808031 6.735788 6.232852 28 H 5.430175 4.539073 5.290206 6.356799 6.111711 29 H 4.329039 3.336633 4.243800 5.611492 5.774201 30 H 3.163192 2.146471 1.107547 2.190604 3.476771 6 7 8 9 10 6 C 0.000000 7 H 2.794364 0.000000 8 H 2.181637 2.535887 0.000000 9 H 1.109726 3.855996 2.678608 0.000000 10 C 3.323182 4.287561 4.829145 3.520226 0.000000 11 C 4.649922 5.448142 5.901928 4.700835 1.483923 12 C 4.917752 6.250482 6.077876 4.626582 2.442908 13 C 4.778685 6.690433 6.275710 4.241778 2.852371 14 C 3.485660 5.726333 5.234656 2.896566 2.491551 15 C 3.095791 4.867887 5.040749 2.991966 1.500353 16 H 5.071685 5.357199 5.976167 5.258041 2.157670 17 H 4.606351 5.888130 5.418245 4.286343 2.771175 18 H 5.343911 7.420772 6.665598 4.631778 3.858655 19 H 2.910999 5.293907 4.387967 2.142718 2.823614 20 H 2.221540 3.192622 4.102190 2.917715 2.911464 21 H 1.106977 2.927380 2.365058 1.768265 4.272931 22 H 2.177312 3.083949 1.771825 2.352167 3.591266 23 H 3.517551 1.770850 2.461486 4.319171 4.557014 24 H 3.835542 3.056591 3.962475 4.431653 2.846560 25 H 3.762508 5.410724 5.836803 3.731048 2.238278 26 H 3.983172 6.451256 5.840553 3.259053 3.457804 27 H 5.522483 7.370593 7.191043 5.046985 3.272024 28 H 6.016208 7.229692 7.086025 5.708322 3.403293 29 H 5.445498 6.208273 6.871698 5.507013 2.138870 30 H 3.908219 2.374159 4.325339 4.795450 3.189215 11 12 13 14 15 11 C 0.000000 12 C 1.546835 0.000000 13 C 2.572338 1.540095 0.000000 14 C 3.044550 2.573789 1.546712 0.000000 15 C 2.561894 2.922714 2.468054 1.495093 0.000000 16 H 1.105038 2.191658 3.521634 4.016110 3.505769 17 H 2.173651 1.107263 2.173362 2.866590 3.357751 18 H 3.518768 2.174194 1.105219 2.179585 3.427571 19 H 3.473712 2.881758 2.189878 1.109754 2.149805 20 H 4.382608 5.168922 4.989861 3.755671 2.579885 21 H 5.666922 5.983084 5.729745 4.329197 3.891726 22 H 4.402722 4.418828 4.795161 4.041857 4.016497 23 H 5.355034 5.962657 6.688436 6.011456 5.429932 24 H 3.216375 4.066488 5.097730 4.844596 4.159593 25 H 3.185257 3.700063 3.091858 2.225107 1.077062 26 H 4.042707 3.523534 2.188103 1.105191 2.164395 27 H 2.869503 2.174538 1.106828 2.175577 2.764473 28 H 2.181088 1.104735 2.175811 3.520677 3.918638 29 H 1.108041 2.192395 2.915378 3.525675 2.915899 30 H 3.956244 5.156964 5.950843 5.429168 4.326875 16 17 18 19 20 16 H 0.000000 17 H 2.457594 0.000000 18 H 4.343466 2.475601 0.000000 19 H 4.254582 2.732214 2.491321 0.000000 20 H 4.915302 5.303383 5.864003 3.843035 0.000000 21 H 6.100221 5.703694 6.274438 3.802001 2.395571 22 H 4.459241 3.678850 5.168247 3.190170 3.993072 23 H 5.006520 5.356474 7.282716 5.415797 4.497695 24 H 2.677740 3.679660 5.832289 4.574681 4.180351 25 H 4.156580 4.309201 4.060631 3.055475 2.636200 26 H 5.063729 3.869015 2.524585 1.770848 4.150781 27 H 3.889134 3.083962 1.770843 3.093458 5.336560 28 H 2.558845 1.772227 2.507955 3.879800 6.211198 29 H 1.772202 3.089507 3.905647 4.205122 4.784807 30 H 3.612175 5.041083 6.850347 5.338109 3.464690 21 22 23 24 25 21 H 0.000000 22 H 3.042458 0.000000 23 H 3.982236 2.531705 0.000000 24 H 4.712304 2.879691 2.384440 0.000000 25 H 4.353091 4.990211 6.205501 4.946020 0.000000 26 H 4.625843 4.854495 6.893261 5.889091 2.469015 27 H 6.406568 5.772385 7.512067 5.782828 3.015909 28 H 7.085989 5.379312 6.823325 4.796685 4.570591 29 H 6.390840 5.449912 6.279619 4.094940 3.185195 30 H 4.493956 3.840905 2.680282 1.770462 4.802012 26 27 28 29 30 26 H 0.000000 27 H 2.481321 0.000000 28 H 4.345470 2.478278 0.000000 29 H 4.353972 2.776273 2.474612 0.000000 30 H 6.340577 6.443323 5.950422 4.533155 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055631 -0.825113 0.998853 2 6 0 -0.698575 0.595331 0.675001 3 6 0 -1.757493 1.526597 0.210222 4 6 0 -2.912505 0.702223 -0.402313 5 6 0 -2.404367 -0.574030 -1.098729 6 6 0 -1.728136 -1.560287 -0.117368 7 1 0 -3.628150 0.423697 0.394715 8 1 0 -3.242300 -1.077863 -1.612064 9 1 0 -0.992155 -2.182366 -0.667679 10 6 0 0.644214 0.619446 0.697655 11 6 0 1.697556 1.562744 0.247448 12 6 0 2.468458 0.879088 -0.906253 13 6 0 2.921885 -0.551089 -0.558561 14 6 0 1.756081 -1.460769 -0.105016 15 6 0 1.043898 -0.789146 1.025038 16 1 0 1.275208 2.526421 -0.090277 17 1 0 1.818299 0.848699 -1.802021 18 1 0 3.420534 -1.002548 -1.435512 19 1 0 1.059802 -1.634509 -0.951518 20 1 0 -1.321817 -1.078116 2.012809 21 1 0 -2.479532 -2.266687 0.284876 22 1 0 -1.678641 -0.290762 -1.885572 23 1 0 -3.473682 1.323371 -1.122729 24 1 0 -1.348352 2.233069 -0.538795 25 1 0 1.314076 -1.045078 2.035762 26 1 0 2.141405 -2.455046 0.185478 27 1 0 3.681485 -0.510435 0.245444 28 1 0 3.347364 1.491014 -1.177378 29 1 0 2.386812 1.798471 1.082381 30 1 0 -2.132649 2.148701 1.046228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6770301 0.6905755 0.5981542 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 416.7878855155 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000333 0.000166 0.000643 Ang= -0.09 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) = 0.608029710878E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062672730 -0.011384723 0.023564213 2 6 0.000102341 0.000128626 -0.000062162 3 6 -0.000192414 0.000118119 -0.000082419 4 6 0.000267514 0.000007086 0.000060818 5 6 0.000141123 -0.000070860 -0.000056437 6 6 -0.000158383 -0.000140311 0.000146772 7 1 -0.000014664 -0.000003902 0.000113978 8 1 -0.000045883 -0.000049476 -0.000001925 9 1 0.000075047 0.000037475 -0.000032052 10 6 -0.000214160 -0.000041290 0.000241416 11 6 -0.000034873 -0.000152514 -0.000102304 12 6 0.000003663 0.000047780 -0.000035631 13 6 -0.000061458 -0.000016784 0.000065468 14 6 -0.000157418 -0.000397065 0.000058525 15 6 0.062816243 0.011567456 -0.023992552 16 1 0.000107640 0.000063861 0.000033532 17 1 -0.000008199 0.000003045 0.000018370 18 1 -0.000015292 -0.000004326 -0.000041506 19 1 0.000028189 0.000103797 0.000102566 20 1 0.000040232 -0.000044646 -0.000007783 21 1 -0.000023495 -0.000021986 0.000001253 22 1 0.000047510 -0.000004047 -0.000000687 23 1 -0.000067122 0.000029025 -0.000059281 24 1 0.000001445 -0.000029480 -0.000125914 25 1 -0.000073998 0.000126278 0.000073510 26 1 0.000158644 0.000093768 -0.000002898 27 1 -0.000009251 0.000013091 0.000007078 28 1 -0.000009553 0.000022434 0.000017274 29 1 -0.000020807 0.000048531 0.000026609 30 1 -0.000009890 -0.000048962 0.000072168 ------------------------------------------------------------------- Cartesian Forces: Max 0.062816243 RMS 0.010148264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061727350 RMS 0.004803281 Search for a local minimum. Step number 18 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 15 16 17 18 DE= -8.48D-06 DEPred=-9.82D-06 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 7.19D-02 DXNew= 3.3978D+00 2.1559D-01 Trust test= 8.64D-01 RLast= 7.19D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00330 0.00474 0.00777 0.01039 Eigenvalues --- 0.01362 0.01427 0.01666 0.02138 0.02535 Eigenvalues --- 0.02798 0.03038 0.03455 0.04081 0.04288 Eigenvalues --- 0.04361 0.04685 0.04713 0.04885 0.05026 Eigenvalues --- 0.05215 0.05533 0.05675 0.06104 0.06148 Eigenvalues --- 0.06513 0.07351 0.07720 0.07960 0.08325 Eigenvalues --- 0.08371 0.08425 0.08760 0.08889 0.08928 Eigenvalues --- 0.09270 0.09444 0.09505 0.09710 0.10811 Eigenvalues --- 0.11648 0.12261 0.12309 0.13573 0.13646 Eigenvalues --- 0.15996 0.17107 0.17191 0.18788 0.21122 Eigenvalues --- 0.22561 0.24319 0.26785 0.27368 0.27508 Eigenvalues --- 0.28428 0.29267 0.31556 0.32167 0.32540 Eigenvalues --- 0.32738 0.32850 0.32876 0.32921 0.32929 Eigenvalues --- 0.32967 0.33005 0.33101 0.33123 0.33184 Eigenvalues --- 0.33234 0.33425 0.33496 0.33623 0.34061 Eigenvalues --- 0.36195 0.36613 0.37714 0.38797 0.42640 Eigenvalues --- 0.46956 0.523651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.33934021D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89151 0.27877 -0.18449 -0.01369 0.02790 Iteration 1 RMS(Cart)= 0.00642718 RMS(Int)= 0.00002912 Iteration 2 RMS(Cart)= 0.00002624 RMS(Int)= 0.00002157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002157 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83461 -0.00211 -0.00002 -0.00005 -0.00008 2.83453 R2 2.82746 -0.00013 -0.00042 0.00004 -0.00036 2.82710 R3 3.96842 -0.06173 0.00000 0.00000 0.00000 3.96843 R4 2.03790 0.00000 0.00004 -0.00001 0.00003 2.03793 R5 2.80583 -0.00057 -0.00046 0.00048 0.00000 2.80583 R6 2.53827 -0.00604 0.00000 0.00000 0.00000 2.53827 R7 2.92074 0.00042 -0.00047 0.00012 -0.00037 2.92037 R8 2.09370 -0.00013 -0.00008 -0.00020 -0.00028 2.09342 R9 2.09296 -0.00008 0.00039 0.00016 0.00055 2.09351 R10 2.91044 0.00071 -0.00010 0.00033 0.00023 2.91067 R11 2.09152 -0.00011 0.00014 -0.00014 0.00000 2.09153 R12 2.08705 -0.00007 0.00031 -0.00019 0.00012 2.08717 R13 2.92331 0.00053 -0.00013 0.00021 0.00011 2.92343 R14 2.08684 -0.00002 0.00008 -0.00007 0.00001 2.08684 R15 2.09243 -0.00002 0.00013 -0.00009 0.00004 2.09247 R16 2.09708 -0.00007 -0.00008 -0.00014 -0.00022 2.09686 R17 2.09188 0.00000 0.00013 0.00009 0.00022 2.09210 R18 2.80421 -0.00087 0.00013 -0.00015 -0.00003 2.80418 R19 2.83526 -0.00209 0.00050 -0.00077 -0.00027 2.83499 R20 2.92310 0.00009 0.00021 -0.00044 -0.00022 2.92287 R21 2.08822 0.00011 -0.00004 0.00011 0.00007 2.08829 R22 2.09389 0.00002 -0.00003 0.00021 0.00017 2.09407 R23 2.91036 0.00059 0.00024 -0.00026 -0.00002 2.91033 R24 2.09242 0.00000 0.00015 -0.00013 0.00002 2.09244 R25 2.08765 0.00003 -0.00001 -0.00003 -0.00004 2.08761 R26 2.92286 0.00089 0.00028 -0.00016 0.00011 2.92298 R27 2.08856 -0.00003 0.00002 -0.00016 -0.00014 2.08842 R28 2.09160 0.00001 -0.00002 -0.00014 -0.00016 2.09144 R29 2.82532 0.00013 -0.00007 0.00048 0.00041 2.82572 R30 2.09713 0.00004 -0.00029 0.00000 -0.00029 2.09684 R31 2.08851 -0.00013 0.00010 -0.00043 -0.00033 2.08818 R32 2.03535 -0.00002 0.00022 -0.00037 -0.00015 2.03520 A1 1.99458 -0.00111 -0.00021 0.00018 0.00009 1.99467 A2 2.07592 0.00042 -0.00036 0.00006 -0.00035 2.07557 A3 2.06601 0.00030 0.00000 0.00068 0.00062 2.06663 A4 2.08490 0.00338 0.00005 -0.00005 0.00007 2.08497 A5 1.82484 -0.01011 0.00010 0.00020 0.00030 1.82514 A6 2.35602 0.00677 0.00013 -0.00018 -0.00006 2.35596 A7 1.89914 -0.00165 0.00004 0.00054 0.00059 1.89974 A8 1.92644 0.00070 0.00054 -0.00008 0.00046 1.92690 A9 1.93648 0.00030 -0.00079 0.00021 -0.00059 1.93589 A10 1.92638 0.00028 0.00044 -0.00021 0.00022 1.92660 A11 1.92369 0.00068 -0.00007 0.00003 -0.00004 1.92365 A12 1.85170 -0.00025 -0.00016 -0.00051 -0.00067 1.85103 A13 1.95480 -0.00054 0.00090 0.00127 0.00218 1.95698 A14 1.90925 0.00008 -0.00024 -0.00016 -0.00038 1.90887 A15 1.91585 0.00022 0.00007 -0.00032 -0.00026 1.91559 A16 1.90755 0.00034 0.00020 -0.00064 -0.00043 1.90711 A17 1.91638 0.00002 -0.00088 0.00003 -0.00086 1.91552 A18 1.85743 -0.00010 -0.00012 -0.00027 -0.00039 1.85704 A19 1.96674 0.00105 0.00086 0.00129 0.00225 1.96899 A20 1.91550 -0.00010 -0.00088 0.00012 -0.00079 1.91471 A21 1.90242 -0.00050 0.00012 -0.00066 -0.00057 1.90184 A22 1.91316 -0.00028 0.00027 -0.00058 -0.00036 1.91280 A23 1.90434 -0.00037 -0.00037 0.00001 -0.00036 1.90398 A24 1.85846 0.00015 -0.00005 -0.00026 -0.00030 1.85816 A25 1.93530 -0.00028 0.00004 0.00068 0.00086 1.93616 A26 1.92548 0.00031 -0.00021 0.00046 0.00020 1.92569 A27 1.92576 -0.00012 0.00027 -0.00039 -0.00017 1.92559 A28 1.90998 -0.00019 0.00040 -0.00020 0.00018 1.91015 A29 1.91839 0.00034 -0.00008 -0.00004 -0.00017 1.91822 A30 1.84694 -0.00005 -0.00043 -0.00057 -0.00099 1.84595 A31 2.36873 0.00690 0.00007 0.00046 0.00054 2.36928 A32 1.82672 -0.00980 -0.00014 -0.00014 -0.00027 1.82645 A33 2.06452 0.00297 -0.00024 0.00021 -0.00001 2.06451 A34 1.87454 -0.00143 0.00024 0.00088 0.00112 1.87566 A35 1.95604 0.00093 0.00006 -0.00052 -0.00046 1.95557 A36 1.92642 -0.00007 -0.00032 0.00011 -0.00022 1.92621 A37 1.92619 0.00018 -0.00017 0.00003 -0.00014 1.92605 A38 1.92413 0.00063 0.00023 -0.00057 -0.00033 1.92380 A39 1.85721 -0.00020 -0.00004 0.00003 -0.00001 1.85720 A40 1.97010 0.00043 0.00022 -0.00013 0.00009 1.97018 A41 1.89957 0.00010 -0.00022 0.00024 0.00003 1.89959 A42 1.91212 -0.00036 0.00007 -0.00021 -0.00014 1.91197 A43 1.90713 -0.00065 -0.00008 -0.00004 -0.00012 1.90700 A44 1.91299 0.00040 0.00003 0.00009 0.00013 1.91312 A45 1.85856 0.00006 -0.00004 0.00007 0.00003 1.85858 A46 1.97192 -0.00040 -0.00021 -0.00115 -0.00138 1.97054 A47 1.91031 0.00003 0.00004 0.00027 0.00031 1.91062 A48 1.90915 0.00022 0.00020 0.00012 0.00032 1.90947 A49 1.90974 -0.00009 0.00009 0.00015 0.00024 1.90998 A50 1.90273 0.00033 -0.00006 0.00052 0.00047 1.90320 A51 1.85641 -0.00007 -0.00004 0.00017 0.00013 1.85653 A52 1.89280 0.00004 -0.00048 -0.00092 -0.00140 1.89141 A53 1.91911 -0.00036 0.00000 -0.00085 -0.00085 1.91825 A54 1.92133 0.00035 -0.00005 0.00139 0.00134 1.92267 A55 1.92624 0.00013 0.00044 -0.00021 0.00023 1.92647 A56 1.95147 -0.00018 0.00013 0.00019 0.00033 1.95180 A57 1.85292 0.00002 -0.00003 0.00041 0.00039 1.85331 A58 1.96461 -0.00099 0.00002 -0.00105 -0.00104 1.96357 A59 2.08826 0.00024 0.00001 -0.00037 -0.00036 2.08790 A60 2.07494 0.00030 -0.00030 0.00054 0.00024 2.07518 D1 0.97087 -0.00011 0.00072 0.00008 0.00083 0.97170 D2 -2.00029 -0.00097 -0.00090 0.00026 -0.00066 -2.00094 D3 -1.60684 0.00049 0.00172 -0.00174 -0.00001 -1.60685 D4 1.70519 -0.00037 0.00010 -0.00156 -0.00150 1.70369 D5 -0.40359 0.00064 -0.00369 -0.00420 -0.00791 -0.41150 D6 1.71530 0.00043 -0.00329 -0.00369 -0.00698 1.70832 D7 -2.53329 0.00048 -0.00379 -0.00435 -0.00816 -2.54145 D8 2.17753 0.00009 -0.00478 -0.00261 -0.00740 2.17013 D9 -1.98677 -0.00012 -0.00439 -0.00210 -0.00647 -1.99324 D10 0.04783 -0.00007 -0.00489 -0.00276 -0.00766 0.04018 D11 -0.40977 0.00025 0.00126 0.00162 0.00285 -0.40692 D12 -2.52611 0.00053 0.00035 0.00158 0.00191 -2.52420 D13 1.70954 0.00020 0.00070 0.00213 0.00282 1.71235 D14 2.49755 -0.00080 0.00354 0.00142 0.00495 2.50250 D15 0.38122 -0.00053 0.00262 0.00138 0.00401 0.38523 D16 -1.66633 -0.00085 0.00298 0.00194 0.00492 -1.66141 D17 2.90218 0.00003 0.00008 0.00237 0.00243 2.90461 D18 0.00647 -0.00002 0.00147 -0.00039 0.00108 0.00755 D19 -0.02903 0.00000 -0.00201 0.00257 0.00056 -0.02848 D20 -2.92475 -0.00005 -0.00062 -0.00020 -0.00079 -2.92554 D21 -0.57959 -0.00034 -0.00015 0.00043 0.00028 -0.57932 D22 1.53810 -0.00021 0.00055 0.00035 0.00091 1.53900 D23 -2.71309 -0.00016 0.00031 -0.00025 0.00007 -2.71302 D24 1.53678 -0.00036 0.00082 0.00055 0.00136 1.53814 D25 -2.62872 -0.00022 0.00152 0.00047 0.00199 -2.62673 D26 -0.59672 -0.00017 0.00128 -0.00013 0.00115 -0.59557 D27 -2.70670 -0.00008 0.00085 -0.00018 0.00065 -2.70604 D28 -0.58901 0.00005 0.00155 -0.00026 0.00128 -0.58773 D29 1.44299 0.00011 0.00131 -0.00086 0.00044 1.44344 D30 1.10720 -0.00020 -0.00302 -0.00467 -0.00766 1.09954 D31 -3.03868 0.00009 -0.00273 -0.00444 -0.00714 -3.04582 D32 -1.00956 -0.00007 -0.00322 -0.00507 -0.00828 -1.01783 D33 -1.01147 -0.00018 -0.00347 -0.00487 -0.00832 -1.01979 D34 1.12584 0.00011 -0.00318 -0.00463 -0.00780 1.11804 D35 -3.12823 -0.00005 -0.00367 -0.00526 -0.00893 -3.13716 D36 -3.04279 -0.00027 -0.00293 -0.00419 -0.00711 -3.04990 D37 -0.90548 0.00002 -0.00264 -0.00396 -0.00659 -0.91208 D38 1.12364 -0.00015 -0.00313 -0.00459 -0.00773 1.11591 D39 -0.55264 0.00041 0.00489 0.00611 0.01101 -0.54163 D40 -2.68062 0.00032 0.00487 0.00522 0.01007 -2.67054 D41 1.58136 0.00030 0.00520 0.00605 0.01126 1.59262 D42 -2.69126 0.00001 0.00524 0.00549 0.01074 -2.68053 D43 1.46394 -0.00007 0.00521 0.00460 0.00980 1.47374 D44 -0.55727 -0.00009 0.00555 0.00543 0.01099 -0.54628 D45 1.56302 0.00021 0.00536 0.00613 0.01151 1.57453 D46 -0.56496 0.00012 0.00533 0.00524 0.01057 -0.55439 D47 -2.58617 0.00010 0.00567 0.00607 0.01176 -2.57441 D48 -1.97755 0.00080 0.00073 -0.00505 -0.00432 -1.98187 D49 0.14079 0.00065 0.00071 -0.00474 -0.00403 0.13676 D50 2.20748 0.00095 0.00048 -0.00496 -0.00448 2.20300 D51 0.89333 -0.00030 -0.00082 -0.00203 -0.00285 0.89048 D52 3.01167 -0.00046 -0.00084 -0.00173 -0.00256 3.00911 D53 -1.20482 -0.00015 -0.00107 -0.00195 -0.00301 -1.20784 D54 1.98342 0.00122 -0.00149 0.00193 0.00045 1.98387 D55 -1.73461 0.00055 -0.00205 0.00063 -0.00141 -1.73601 D56 -0.96396 0.00011 -0.00040 -0.00031 -0.00072 -0.96468 D57 1.60120 -0.00056 -0.00096 -0.00160 -0.00257 1.59863 D58 -0.87120 0.00106 0.00075 0.00160 0.00235 -0.86885 D59 1.24929 0.00059 0.00064 0.00163 0.00227 1.25157 D60 -3.00816 0.00052 0.00050 0.00173 0.00224 -3.00592 D61 -3.00816 0.00072 0.00063 0.00166 0.00229 -3.00587 D62 -0.88766 0.00025 0.00052 0.00169 0.00221 -0.88545 D63 1.13807 0.00018 0.00039 0.00179 0.00218 1.14025 D64 1.22840 0.00047 0.00064 0.00194 0.00259 1.23099 D65 -2.93429 0.00000 0.00053 0.00197 0.00251 -2.93178 D66 -0.90855 -0.00008 0.00040 0.00207 0.00247 -0.90608 D67 0.96037 0.00033 -0.00001 0.00126 0.00125 0.96162 D68 3.09309 -0.00004 -0.00002 0.00086 0.00084 3.09393 D69 -1.16254 0.00002 0.00007 0.00128 0.00135 -1.16118 D70 -1.15584 0.00037 0.00018 0.00107 0.00125 -1.15459 D71 0.97688 0.00001 0.00017 0.00067 0.00084 0.97772 D72 3.00443 0.00007 0.00025 0.00110 0.00135 3.00578 D73 3.09683 0.00045 0.00026 0.00096 0.00122 3.09805 D74 -1.05363 0.00008 0.00025 0.00056 0.00081 -1.05282 D75 0.97393 0.00014 0.00033 0.00098 0.00132 0.97524 D76 -0.94670 -0.00026 -0.00095 -0.00411 -0.00506 -0.95175 D77 1.16095 -0.00030 -0.00071 -0.00544 -0.00615 1.15480 D78 -3.08677 -0.00029 -0.00078 -0.00463 -0.00540 -3.09217 D79 -3.07974 0.00004 -0.00091 -0.00378 -0.00469 -3.08443 D80 -0.97208 0.00000 -0.00067 -0.00511 -0.00579 -0.97787 D81 1.06338 0.00001 -0.00074 -0.00429 -0.00503 1.05835 D82 1.17983 -0.00002 -0.00087 -0.00436 -0.00523 1.17459 D83 -2.99571 -0.00006 -0.00064 -0.00569 -0.00633 -3.00204 D84 -0.96024 -0.00004 -0.00070 -0.00487 -0.00558 -0.96582 D85 0.91121 -0.00079 0.00129 0.00365 0.00495 0.91616 D86 -1.65878 -0.00010 0.00174 0.00526 0.00700 -1.65178 D87 -1.19202 -0.00045 0.00133 0.00540 0.00673 -1.18529 D88 2.52118 0.00024 0.00177 0.00700 0.00878 2.52996 D89 3.03288 -0.00044 0.00100 0.00489 0.00589 3.03877 D90 0.46289 0.00025 0.00144 0.00650 0.00794 0.47083 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.037140 0.001800 NO RMS Displacement 0.006426 0.001200 NO Predicted change in Energy=-4.551282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721335 -0.040833 -2.125100 2 6 0 0.408695 1.159232 -1.281296 3 6 0 1.486671 2.129761 -0.964087 4 6 0 2.852261 1.416707 -1.086390 5 6 0 2.770409 -0.066959 -0.680879 6 6 0 1.835815 -0.889191 -1.599414 7 1 0 3.212845 1.490716 -2.130172 8 1 0 3.781379 -0.511245 -0.688061 9 1 0 1.429150 -1.753201 -1.034309 10 6 0 -0.831750 0.933004 -0.818377 11 6 0 -1.695410 1.517653 0.237210 12 6 0 -1.898249 0.435317 1.323367 13 6 0 -2.335218 -0.922165 0.741855 14 6 0 -1.367407 -1.452361 -0.341998 15 6 0 -1.213793 -0.399328 -1.392459 16 1 0 -1.251287 2.427709 0.679639 17 1 0 -0.950197 0.305879 1.880585 18 1 0 -2.415661 -1.663569 1.557446 19 1 0 -0.383909 -1.690243 0.113370 20 1 0 0.584462 0.022461 -3.192931 21 1 0 2.416270 -1.323390 -2.436191 22 1 0 2.404954 -0.135358 0.362121 23 1 0 3.600897 1.933982 -0.460410 24 1 0 1.353053 2.534852 0.058284 25 1 0 -1.839739 -0.442168 -2.267812 26 1 0 -1.749271 -2.400026 -0.762917 27 1 0 -3.348072 -0.826630 0.306100 28 1 0 -2.647837 0.783266 2.056472 29 1 0 -2.672516 1.821226 -0.188308 30 1 0 1.447476 3.001497 -1.646619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499968 0.000000 3 C 2.577823 1.484783 0.000000 4 C 2.782838 2.464812 1.545394 0.000000 5 C 2.507023 2.727955 2.560033 1.540261 0.000000 6 C 1.496035 2.516725 3.104772 2.571677 1.547010 7 H 2.924601 2.948513 2.178947 1.106788 2.173143 8 H 3.413245 3.810172 3.509528 2.176907 1.104310 9 H 2.150124 3.095900 3.884023 3.475093 2.183415 10 C 2.251212 1.343197 2.613146 3.725284 3.740907 11 C 3.721565 2.619463 3.455927 4.737449 4.826740 12 C 4.356703 3.553915 4.422812 5.416401 5.105453 13 C 4.282370 3.994297 5.179896 5.976851 5.368704 14 C 3.087832 3.295032 4.622159 5.156672 4.376723 15 C 2.100000 2.252539 3.724553 4.463682 4.060872 16 H 4.225103 2.865282 3.207339 4.580403 4.924268 17 H 4.354279 3.545743 4.166177 4.949300 4.532441 18 H 5.102467 4.899352 5.997973 6.650487 5.869804 19 H 2.992134 3.269988 4.387757 4.643852 3.635328 20 H 1.078427 2.231029 3.197255 3.394754 3.331182 21 H 2.148146 3.395224 3.867233 3.085479 2.187500 22 H 3.004959 2.891682 2.780798 2.169602 1.107287 23 H 3.868199 3.385889 2.182194 1.104482 2.177632 24 H 3.435169 2.139770 1.107789 2.192750 3.053634 25 H 2.596255 2.931408 4.402218 5.183247 4.890052 26 H 3.677666 4.194502 5.570526 5.987168 5.086988 27 H 4.805027 4.536163 5.807612 6.739119 6.243960 28 H 5.432863 4.541413 5.294429 6.366310 6.129712 29 H 4.328586 3.335675 4.242153 5.611894 5.782154 30 H 3.164174 2.146268 1.107840 2.190626 3.478251 6 7 8 9 10 6 C 0.000000 7 H 2.800335 0.000000 8 H 2.181428 2.531948 0.000000 9 H 1.109609 3.860762 2.682410 0.000000 10 C 3.323600 4.288426 4.835679 3.517669 0.000000 11 C 4.651412 5.449421 5.913355 4.698737 1.483909 12 C 4.923434 6.258121 6.099180 4.628157 2.443804 13 C 4.783319 6.697129 6.294940 4.244508 2.852436 14 C 3.486959 5.730443 5.245517 2.896641 2.490749 15 C 3.095626 4.869457 5.045834 2.991052 1.500212 16 H 5.072090 5.357376 5.986299 5.253796 2.157360 17 H 4.615241 5.900927 5.445498 4.289256 2.773394 18 H 5.351680 7.431563 6.691297 4.637651 3.859470 19 H 2.915902 5.299870 4.402494 2.146698 2.819599 20 H 2.221777 3.192746 4.096279 2.919953 2.910885 21 H 1.107092 2.940641 2.362004 1.767602 4.272969 22 H 2.177108 3.083558 1.771643 2.349388 3.607107 23 H 3.518970 1.770643 2.462425 4.317542 4.558339 24 H 3.834722 3.055878 3.966422 4.425715 2.847422 25 H 3.762483 5.411432 5.839294 3.731752 2.237857 26 H 3.979345 6.452120 5.844757 3.254904 3.457457 27 H 5.523366 7.372323 7.205337 5.047483 3.269960 28 H 6.022105 7.237131 7.109362 5.710378 3.403726 29 H 5.446341 6.206251 6.880620 5.505989 2.138772 30 H 3.910306 2.373355 4.324962 4.793998 3.187400 11 12 13 14 15 11 C 0.000000 12 C 1.546716 0.000000 13 C 2.572301 1.540082 0.000000 14 C 3.043691 2.572656 1.546772 0.000000 15 C 2.561756 2.922469 2.467033 1.495308 0.000000 16 H 1.105074 2.191477 3.521424 4.013996 3.505300 17 H 2.173573 1.107271 2.173265 2.864498 3.358515 18 H 3.518802 2.174358 1.105143 2.179755 3.427060 19 H 3.467848 2.876686 2.189189 1.109601 2.150045 20 H 4.381699 5.170227 4.989929 3.756689 2.579404 21 H 5.667849 5.986852 5.730410 4.326487 3.888524 22 H 4.422785 4.446034 4.820009 4.057213 4.030330 23 H 5.358252 5.972308 6.696303 6.013766 5.430864 24 H 3.218669 4.071787 5.101135 4.843448 4.159659 25 H 3.183845 3.697292 3.087717 2.225388 1.076980 26 H 4.043682 3.523343 2.189006 1.105017 2.164684 27 H 2.869094 2.174701 1.106744 2.175915 2.760949 28 H 2.180861 1.104714 2.175877 3.519970 3.917925 29 H 1.108133 2.192121 2.916362 3.527507 2.916970 30 H 3.953269 5.157516 5.950521 5.427933 4.325801 16 17 18 19 20 16 H 0.000000 17 H 2.456642 0.000000 18 H 4.343371 2.476031 0.000000 19 H 4.246238 2.725479 2.492807 0.000000 20 H 4.914467 5.308114 5.865963 3.847431 0.000000 21 H 6.101648 5.711582 6.277931 3.804713 2.395724 22 H 4.476408 3.709105 5.196399 3.202702 3.997186 23 H 5.008709 5.370608 7.294730 5.416910 4.496606 24 H 2.679580 3.687013 5.837588 4.568534 4.180101 25 H 4.155711 4.308139 4.056613 3.057313 2.635996 26 H 5.063198 3.866335 2.523991 1.770842 4.149665 27 H 3.889313 3.084053 1.770798 3.093418 5.331885 28 H 2.559338 1.772234 2.507975 3.875470 6.211507 29 H 1.772299 3.089171 3.906076 4.202279 4.782387 30 H 3.608882 5.045430 6.852205 5.335162 3.465621 21 22 23 24 25 21 H 0.000000 22 H 3.040082 0.000000 23 H 3.989677 2.527648 0.000000 24 H 4.715810 2.885972 2.383881 0.000000 25 H 4.349542 5.002809 6.205910 4.946443 0.000000 26 H 4.616354 4.863333 6.891983 5.886578 2.471053 27 H 6.402700 5.794678 7.516427 5.784595 3.007973 28 H 7.089936 5.407900 6.834143 4.802908 4.566634 29 H 6.390409 5.469177 6.280324 4.095763 3.184464 30 H 4.501848 3.845993 2.680280 1.770132 4.801093 26 27 28 29 30 26 H 0.000000 27 H 2.484862 0.000000 28 H 4.346231 2.479091 0.000000 29 H 4.359074 2.777041 2.473258 0.000000 30 H 6.338499 6.439328 5.950211 4.527035 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055904 -0.823784 0.997876 2 6 0 -0.697630 0.595821 0.671892 3 6 0 -1.755985 1.527826 0.207316 4 6 0 -2.914881 0.704811 -0.399188 5 6 0 -2.415397 -0.575931 -1.093896 6 6 0 -1.729555 -1.559870 -0.116796 7 1 0 -3.629068 0.431526 0.400957 8 1 0 -3.259620 -1.080646 -1.595942 9 1 0 -0.993337 -2.177897 -0.671105 10 6 0 0.645170 0.619252 0.694638 11 6 0 1.699562 1.561904 0.245581 12 6 0 2.475150 0.877433 -0.904329 13 6 0 2.926071 -0.552951 -0.554291 14 6 0 1.755981 -1.460684 -0.107733 15 6 0 1.043667 -0.789367 1.022705 16 1 0 1.277467 2.524668 -0.095168 17 1 0 1.829017 0.847133 -1.803019 18 1 0 3.429149 -1.004879 -1.428370 19 1 0 1.061810 -1.627564 -0.957141 20 1 0 -1.321058 -1.074922 2.012581 21 1 0 -2.475524 -2.271034 0.287468 22 1 0 -1.698088 -0.297165 -1.890038 23 1 0 -3.476425 1.325551 -1.119765 24 1 0 -1.347896 2.231773 -0.544426 25 1 0 1.314679 -1.044355 2.033359 26 1 0 2.135807 -2.457645 0.180128 27 1 0 3.681015 -0.513059 0.254009 28 1 0 3.355571 1.488833 -1.171616 29 1 0 2.386028 1.799692 1.082349 30 1 0 -2.127009 2.153242 1.043083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6796337 0.6893064 0.5968042 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 416.6969625303 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000310 -0.000163 0.000317 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) = 0.607985379323E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062754701 -0.011366176 0.023718793 2 6 0.000162342 0.000223750 -0.000008453 3 6 -0.000253285 0.000117534 -0.000189706 4 6 0.000365692 -0.000089553 -0.000079879 5 6 -0.000049269 0.000044196 0.000102644 6 6 0.000027439 -0.000126139 -0.000069721 7 1 -0.000029458 -0.000023152 0.000074579 8 1 -0.000027317 -0.000062570 -0.000002437 9 1 0.000039728 0.000039335 0.000035894 10 6 -0.000160632 0.000008408 0.000259891 11 6 -0.000055326 -0.000045052 -0.000137699 12 6 0.000006705 0.000034483 0.000016388 13 6 0.000002258 -0.000042790 0.000039957 14 6 -0.000184619 -0.000294091 -0.000050154 15 6 0.062746090 0.011458444 -0.023937603 16 1 0.000091969 0.000072805 0.000042334 17 1 -0.000010432 0.000006961 0.000027337 18 1 -0.000015631 -0.000015187 -0.000023924 19 1 0.000105970 0.000037224 0.000067699 20 1 0.000083121 -0.000060433 -0.000006938 21 1 -0.000019065 0.000016838 0.000011718 22 1 0.000015884 0.000006462 -0.000011644 23 1 -0.000064745 0.000039220 -0.000052230 24 1 -0.000025530 -0.000060010 -0.000046245 25 1 -0.000077551 0.000060885 0.000028728 26 1 0.000094739 0.000085791 0.000012516 27 1 -0.000031417 0.000002900 -0.000001107 28 1 -0.000018015 0.000018214 0.000034182 29 1 0.000010568 0.000049183 0.000021272 30 1 0.000024489 -0.000137480 0.000123810 ------------------------------------------------------------------- Cartesian Forces: Max 0.062754701 RMS 0.010150022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061720899 RMS 0.004802744 Search for a local minimum. Step number 19 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 15 16 17 18 19 DE= -4.43D-06 DEPred=-4.55D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 3.3978D+00 1.5841D-01 Trust test= 9.74D-01 RLast= 5.28D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00304 0.00470 0.00739 0.01042 Eigenvalues --- 0.01342 0.01423 0.01667 0.02145 0.02581 Eigenvalues --- 0.02751 0.03078 0.03446 0.03971 0.04336 Eigenvalues --- 0.04551 0.04688 0.04727 0.04885 0.05014 Eigenvalues --- 0.05215 0.05525 0.05677 0.06102 0.06142 Eigenvalues --- 0.06491 0.07407 0.07691 0.07959 0.08319 Eigenvalues --- 0.08367 0.08445 0.08801 0.08924 0.08958 Eigenvalues --- 0.09278 0.09437 0.09545 0.09646 0.11007 Eigenvalues --- 0.11542 0.12267 0.12326 0.13537 0.13675 Eigenvalues --- 0.16072 0.17159 0.17396 0.19081 0.21150 Eigenvalues --- 0.22533 0.24350 0.26793 0.27314 0.27578 Eigenvalues --- 0.28559 0.29311 0.31831 0.32159 0.32550 Eigenvalues --- 0.32664 0.32847 0.32904 0.32909 0.32958 Eigenvalues --- 0.32974 0.33021 0.33077 0.33107 0.33134 Eigenvalues --- 0.33184 0.33338 0.33542 0.33648 0.34382 Eigenvalues --- 0.36011 0.36907 0.38546 0.40325 0.42569 Eigenvalues --- 0.46968 0.514301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.33712057D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.03561 0.15944 -0.18221 -0.12688 0.11404 Iteration 1 RMS(Cart)= 0.00242331 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000714 Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83453 -0.00218 -0.00040 0.00023 -0.00016 2.83437 R2 2.82710 -0.00015 -0.00006 0.00011 0.00005 2.82715 R3 3.96843 -0.06172 0.00000 0.00000 0.00000 3.96842 R4 2.03793 -0.00001 -0.00008 0.00000 -0.00008 2.03785 R5 2.80583 -0.00067 0.00027 -0.00052 -0.00025 2.80558 R6 2.53827 -0.00606 0.00000 0.00000 0.00000 2.53827 R7 2.92037 0.00041 0.00040 0.00013 0.00052 2.92089 R8 2.09342 -0.00006 -0.00026 -0.00010 -0.00036 2.09306 R9 2.09351 -0.00019 0.00008 -0.00039 -0.00030 2.09321 R10 2.91067 0.00061 -0.00036 0.00038 0.00002 2.91069 R11 2.09153 -0.00008 -0.00032 -0.00003 -0.00034 2.09118 R12 2.08717 -0.00006 0.00015 -0.00020 -0.00005 2.08712 R13 2.92343 0.00047 -0.00002 0.00002 0.00000 2.92343 R14 2.08684 0.00000 0.00005 0.00000 0.00005 2.08690 R15 2.09247 -0.00002 -0.00002 0.00001 -0.00001 2.09246 R16 2.09686 -0.00003 -0.00018 -0.00001 -0.00020 2.09666 R17 2.09210 -0.00003 0.00006 0.00000 0.00006 2.09216 R18 2.80418 -0.00084 -0.00004 -0.00005 -0.00009 2.80410 R19 2.83499 -0.00192 0.00013 0.00048 0.00062 2.83561 R20 2.92287 0.00018 0.00002 0.00016 0.00017 2.92304 R21 2.08829 0.00011 0.00028 0.00017 0.00045 2.08873 R22 2.09407 0.00000 -0.00016 0.00013 -0.00004 2.09403 R23 2.91033 0.00065 0.00006 0.00016 0.00022 2.91055 R24 2.09244 0.00000 0.00017 -0.00010 0.00006 2.09250 R25 2.08761 0.00004 0.00004 0.00004 0.00008 2.08769 R26 2.92298 0.00088 0.00029 -0.00012 0.00017 2.92314 R27 2.08842 -0.00001 -0.00003 -0.00009 -0.00012 2.08830 R28 2.09144 0.00003 0.00007 -0.00004 0.00003 2.09148 R29 2.82572 0.00001 0.00033 0.00010 0.00044 2.82616 R30 2.09684 0.00011 -0.00002 0.00025 0.00023 2.09707 R31 2.08818 -0.00011 -0.00021 -0.00032 -0.00053 2.08765 R32 2.03520 0.00002 0.00015 -0.00013 0.00002 2.03521 A1 1.99467 -0.00113 -0.00026 -0.00023 -0.00044 1.99422 A2 2.07557 0.00046 0.00051 0.00028 0.00077 2.07634 A3 2.06663 0.00028 -0.00024 -0.00014 -0.00039 2.06624 A4 2.08497 0.00335 -0.00075 -0.00005 -0.00079 2.08419 A5 1.82514 -0.01016 0.00045 -0.00022 0.00024 1.82538 A6 2.35596 0.00684 0.00047 0.00011 0.00056 2.35652 A7 1.89974 -0.00161 -0.00015 0.00003 -0.00009 1.89964 A8 1.92690 0.00068 0.00025 -0.00030 -0.00005 1.92684 A9 1.93589 0.00030 -0.00023 0.00035 0.00011 1.93600 A10 1.92660 0.00026 0.00013 -0.00001 0.00011 1.92671 A11 1.92365 0.00065 0.00041 -0.00023 0.00018 1.92383 A12 1.85103 -0.00022 -0.00042 0.00016 -0.00026 1.85077 A13 1.95698 -0.00062 -0.00031 -0.00037 -0.00068 1.95630 A14 1.90887 0.00012 0.00034 -0.00020 0.00014 1.90901 A15 1.91559 0.00022 -0.00011 -0.00015 -0.00026 1.91533 A16 1.90711 0.00038 0.00042 -0.00014 0.00028 1.90739 A17 1.91552 0.00003 -0.00023 0.00082 0.00059 1.91611 A18 1.85704 -0.00010 -0.00009 0.00005 -0.00003 1.85701 A19 1.96899 0.00103 0.00021 -0.00061 -0.00037 1.96861 A20 1.91471 -0.00012 -0.00013 0.00071 0.00058 1.91529 A21 1.90184 -0.00047 0.00004 0.00004 0.00007 1.90191 A22 1.91280 -0.00030 -0.00010 -0.00012 -0.00022 1.91258 A23 1.90398 -0.00036 0.00019 0.00003 0.00022 1.90420 A24 1.85816 0.00015 -0.00025 -0.00002 -0.00026 1.85790 A25 1.93616 -0.00028 -0.00050 0.00009 -0.00037 1.93579 A26 1.92569 0.00028 0.00042 0.00017 0.00058 1.92627 A27 1.92559 -0.00008 0.00037 -0.00025 0.00011 1.92570 A28 1.91015 -0.00021 0.00016 -0.00029 -0.00014 1.91002 A29 1.91822 0.00034 0.00005 0.00014 0.00018 1.91840 A30 1.84595 -0.00002 -0.00050 0.00014 -0.00035 1.84560 A31 2.36928 0.00686 -0.00041 0.00013 -0.00030 2.36898 A32 1.82645 -0.00975 -0.00044 0.00014 -0.00028 1.82617 A33 2.06451 0.00297 0.00051 0.00009 0.00061 2.06512 A34 1.87566 -0.00149 0.00056 0.00031 0.00087 1.87653 A35 1.95557 0.00096 -0.00063 -0.00025 -0.00088 1.95469 A36 1.92621 -0.00007 0.00031 0.00006 0.00037 1.92658 A37 1.92605 0.00019 -0.00014 -0.00010 -0.00024 1.92582 A38 1.92380 0.00066 -0.00005 0.00001 -0.00004 1.92377 A39 1.85720 -0.00021 -0.00006 -0.00004 -0.00010 1.85710 A40 1.97018 0.00042 0.00010 0.00025 0.00035 1.97053 A41 1.89959 0.00009 -0.00020 0.00022 0.00002 1.89961 A42 1.91197 -0.00035 -0.00006 -0.00009 -0.00016 1.91181 A43 1.90700 -0.00064 0.00004 -0.00010 -0.00006 1.90694 A44 1.91312 0.00039 0.00013 -0.00010 0.00003 1.91315 A45 1.85858 0.00005 -0.00002 -0.00020 -0.00022 1.85837 A46 1.97054 -0.00035 -0.00034 -0.00014 -0.00048 1.97007 A47 1.91062 0.00002 0.00026 0.00011 0.00036 1.91098 A48 1.90947 0.00020 0.00010 -0.00005 0.00005 1.90952 A49 1.90998 -0.00010 0.00001 0.00000 0.00001 1.90999 A50 1.90320 0.00030 -0.00008 0.00020 0.00012 1.90332 A51 1.85653 -0.00006 0.00007 -0.00011 -0.00004 1.85649 A52 1.89141 0.00003 -0.00020 -0.00064 -0.00083 1.89058 A53 1.91825 -0.00032 -0.00022 -0.00023 -0.00045 1.91781 A54 1.92267 0.00032 0.00039 0.00065 0.00104 1.92371 A55 1.92647 0.00010 -0.00017 -0.00015 -0.00033 1.92614 A56 1.95180 -0.00015 0.00001 0.00016 0.00016 1.95196 A57 1.85331 0.00001 0.00019 0.00023 0.00042 1.85373 A58 1.96357 -0.00097 0.00022 -0.00058 -0.00035 1.96322 A59 2.08790 0.00025 -0.00035 -0.00017 -0.00053 2.08737 A60 2.07518 0.00027 -0.00006 0.00006 0.00000 2.07518 D1 0.97170 -0.00011 0.00225 0.00019 0.00245 0.97415 D2 -2.00094 -0.00095 0.00139 0.00091 0.00232 -1.99862 D3 -1.60685 0.00051 0.00232 0.00040 0.00272 -1.60413 D4 1.70369 -0.00034 0.00146 0.00112 0.00259 1.70628 D5 -0.41150 0.00066 -0.00246 0.00096 -0.00150 -0.41300 D6 1.70832 0.00039 -0.00230 0.00077 -0.00153 1.70679 D7 -2.54145 0.00048 -0.00244 0.00090 -0.00155 -2.54300 D8 2.17013 0.00012 -0.00227 0.00090 -0.00137 2.16876 D9 -1.99324 -0.00015 -0.00212 0.00071 -0.00140 -1.99463 D10 0.04018 -0.00006 -0.00225 0.00084 -0.00142 0.03876 D11 -0.40692 0.00025 -0.00062 -0.00058 -0.00122 -0.40814 D12 -2.52420 0.00053 -0.00085 -0.00040 -0.00126 -2.52546 D13 1.71235 0.00019 -0.00035 -0.00062 -0.00098 1.71137 D14 2.50250 -0.00082 0.00048 -0.00163 -0.00115 2.50135 D15 0.38523 -0.00054 0.00025 -0.00145 -0.00119 0.38403 D16 -1.66141 -0.00088 0.00075 -0.00167 -0.00091 -1.66233 D17 2.90461 -0.00003 -0.00180 0.00099 -0.00081 2.90380 D18 0.00755 -0.00008 -0.00015 -0.00093 -0.00108 0.00647 D19 -0.02848 -0.00003 -0.00267 0.00192 -0.00076 -0.02924 D20 -2.92554 -0.00009 -0.00103 0.00000 -0.00103 -2.92657 D21 -0.57932 -0.00038 -0.00020 -0.00012 -0.00032 -0.57964 D22 1.53900 -0.00023 0.00036 -0.00067 -0.00032 1.53868 D23 -2.71302 -0.00015 0.00038 -0.00081 -0.00043 -2.71345 D24 1.53814 -0.00040 0.00010 -0.00048 -0.00038 1.53776 D25 -2.62673 -0.00025 0.00066 -0.00103 -0.00038 -2.62711 D26 -0.59557 -0.00018 0.00068 -0.00117 -0.00048 -0.59605 D27 -2.70604 -0.00012 -0.00008 -0.00043 -0.00052 -2.70656 D28 -0.58773 0.00003 0.00047 -0.00099 -0.00051 -0.58824 D29 1.44344 0.00011 0.00050 -0.00112 -0.00062 1.44282 D30 1.09954 -0.00013 0.00009 0.00106 0.00116 1.10070 D31 -3.04582 0.00011 0.00002 0.00100 0.00103 -3.04479 D32 -1.01783 -0.00003 -0.00032 0.00140 0.00108 -1.01675 D33 -1.01979 -0.00014 -0.00042 0.00165 0.00123 -1.01856 D34 1.11804 0.00011 -0.00049 0.00159 0.00110 1.11914 D35 -3.13716 -0.00004 -0.00084 0.00199 0.00116 -3.13600 D36 -3.04990 -0.00025 -0.00042 0.00120 0.00078 -3.04912 D37 -0.91208 -0.00001 -0.00049 0.00114 0.00065 -0.91142 D38 1.11591 -0.00015 -0.00084 0.00154 0.00070 1.11661 D39 -0.54163 0.00032 0.00117 -0.00142 -0.00025 -0.54188 D40 -2.67054 0.00030 0.00085 -0.00150 -0.00065 -2.67119 D41 1.59262 0.00026 0.00133 -0.00158 -0.00025 1.59237 D42 -2.68053 -0.00003 0.00126 -0.00183 -0.00057 -2.68110 D43 1.47374 -0.00005 0.00094 -0.00191 -0.00097 1.47277 D44 -0.54628 -0.00009 0.00142 -0.00199 -0.00057 -0.54685 D45 1.57453 0.00016 0.00150 -0.00176 -0.00026 1.57426 D46 -0.55439 0.00013 0.00118 -0.00184 -0.00066 -0.55504 D47 -2.57441 0.00009 0.00166 -0.00192 -0.00025 -2.57466 D48 -1.98187 0.00079 -0.00015 -0.00323 -0.00338 -1.98526 D49 0.13676 0.00063 -0.00034 -0.00330 -0.00364 0.13312 D50 2.20300 0.00094 -0.00061 -0.00347 -0.00409 2.19891 D51 0.89048 -0.00029 -0.00209 -0.00111 -0.00319 0.88728 D52 3.00911 -0.00045 -0.00227 -0.00118 -0.00345 3.00566 D53 -1.20784 -0.00014 -0.00255 -0.00135 -0.00390 -1.21174 D54 1.98387 0.00118 0.00026 0.00068 0.00094 1.98481 D55 -1.73601 0.00051 -0.00005 -0.00045 -0.00050 -1.73651 D56 -0.96468 0.00007 0.00170 -0.00085 0.00085 -0.96383 D57 1.59863 -0.00060 0.00139 -0.00197 -0.00059 1.59804 D58 -0.86885 0.00107 0.00088 0.00162 0.00250 -0.86634 D59 1.25157 0.00060 0.00086 0.00181 0.00267 1.25424 D60 -3.00592 0.00052 0.00069 0.00164 0.00234 -3.00358 D61 -3.00587 0.00072 0.00138 0.00179 0.00317 -3.00269 D62 -0.88545 0.00025 0.00136 0.00198 0.00334 -0.88212 D63 1.14025 0.00018 0.00119 0.00181 0.00300 1.14325 D64 1.23099 0.00046 0.00157 0.00189 0.00346 1.23445 D65 -2.93178 -0.00001 0.00155 0.00208 0.00363 -2.92815 D66 -0.90608 -0.00008 0.00138 0.00192 0.00329 -0.90279 D67 0.96162 0.00031 0.00056 -0.00021 0.00035 0.96197 D68 3.09393 -0.00004 0.00053 -0.00023 0.00029 3.09423 D69 -1.16118 0.00002 0.00081 -0.00033 0.00048 -1.16070 D70 -1.15459 0.00036 0.00072 -0.00058 0.00013 -1.15446 D71 0.97772 0.00001 0.00069 -0.00061 0.00008 0.97780 D72 3.00578 0.00007 0.00097 -0.00070 0.00027 3.00605 D73 3.09805 0.00044 0.00064 -0.00023 0.00041 3.09846 D74 -1.05282 0.00009 0.00061 -0.00025 0.00036 -1.05247 D75 0.97524 0.00014 0.00089 -0.00035 0.00054 0.97579 D76 -0.95175 -0.00024 -0.00102 -0.00173 -0.00276 -0.95451 D77 1.15480 -0.00029 -0.00149 -0.00245 -0.00394 1.15087 D78 -3.09217 -0.00028 -0.00115 -0.00192 -0.00307 -3.09524 D79 -3.08443 0.00004 -0.00113 -0.00177 -0.00290 -3.08733 D80 -0.97787 -0.00001 -0.00159 -0.00249 -0.00408 -0.98195 D81 1.05835 0.00001 -0.00126 -0.00196 -0.00322 1.05513 D82 1.17459 0.00000 -0.00118 -0.00175 -0.00293 1.17167 D83 -3.00204 -0.00005 -0.00164 -0.00247 -0.00411 -3.00614 D84 -0.96582 -0.00003 -0.00131 -0.00193 -0.00324 -0.96906 D85 0.91616 -0.00081 0.00003 0.00212 0.00215 0.91831 D86 -1.65178 -0.00014 0.00045 0.00332 0.00377 -1.64801 D87 -1.18529 -0.00050 0.00053 0.00289 0.00342 -1.18188 D88 2.52996 0.00017 0.00095 0.00409 0.00503 2.53499 D89 3.03877 -0.00048 0.00039 0.00260 0.00300 3.04176 D90 0.47083 0.00019 0.00081 0.00380 0.00461 0.47544 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.009535 0.001800 NO RMS Displacement 0.002422 0.001200 NO Predicted change in Energy=-2.130034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721493 -0.040249 -2.125319 2 6 0 0.408709 1.159694 -1.281545 3 6 0 1.486858 2.130452 -0.966262 4 6 0 2.852492 1.416871 -1.088498 5 6 0 2.769703 -0.066036 -0.680377 6 6 0 1.835072 -0.888977 -1.598241 7 1 0 3.212366 1.489084 -2.132459 8 1 0 3.780225 -0.511430 -0.686183 9 1 0 1.428096 -1.752103 -1.032216 10 6 0 -0.831157 0.932918 -0.817344 11 6 0 -1.693454 1.517125 0.239537 12 6 0 -1.899617 0.433551 1.323962 13 6 0 -2.336773 -0.923067 0.740277 14 6 0 -1.366598 -1.452847 -0.341793 15 6 0 -1.213340 -0.399401 -1.392224 16 1 0 -1.246241 2.425077 0.683759 17 1 0 -0.952876 0.302570 1.883111 18 1 0 -2.419932 -1.665317 1.554742 19 1 0 -0.383216 -1.688017 0.115525 20 1 0 0.586208 0.022709 -3.193331 21 1 0 2.415527 -1.324729 -2.434252 22 1 0 2.403750 -0.132465 0.362572 23 1 0 3.601489 1.935264 -0.463922 24 1 0 1.353825 2.536814 0.055475 25 1 0 -1.840579 -0.441236 -2.266710 26 1 0 -1.745521 -2.401209 -0.763058 27 1 0 -3.348487 -0.826080 0.302156 28 1 0 -2.650289 0.781547 2.055997 29 1 0 -2.669671 1.824740 -0.185069 30 1 0 1.447293 3.001342 -1.649591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499884 0.000000 3 C 2.577041 1.484648 0.000000 4 C 2.781969 2.464849 1.545670 0.000000 5 C 2.506729 2.727290 2.559684 1.540270 0.000000 6 C 1.496064 2.516318 3.104449 2.571365 1.547011 7 H 2.922902 2.948397 2.179161 1.106606 2.173221 8 H 3.413058 3.809754 3.509632 2.177359 1.104338 9 H 2.150490 3.095137 3.883560 3.474833 2.183237 10 C 2.251350 1.343197 2.613323 3.725185 3.739367 11 C 3.721550 2.619263 3.456083 4.737020 4.824149 12 C 4.358009 3.555885 4.426377 5.419356 5.105831 13 C 4.282990 3.995414 5.182317 5.978980 5.369252 14 C 3.088127 3.295484 4.623008 5.156895 4.375714 15 C 2.100000 2.252570 3.724603 4.463416 4.059864 16 H 4.223829 2.863996 3.206120 4.577881 4.918772 17 H 4.357586 3.550158 4.172815 4.955094 4.534858 18 H 5.104140 4.901675 6.002194 6.654701 5.872458 19 H 2.992809 3.269313 4.387271 4.643254 3.633893 20 H 1.078385 2.231405 3.195871 3.392647 3.330235 21 H 2.148274 3.395351 3.867260 3.085185 2.187654 22 H 3.004679 2.890153 2.779800 2.169658 1.107283 23 H 3.867462 3.385832 2.182225 1.104456 2.178054 24 H 3.434670 2.139469 1.107598 2.192932 3.053034 25 H 2.597114 2.931352 4.401884 5.183210 4.889983 26 H 3.676418 4.193991 5.570056 5.985430 5.084007 27 H 4.803635 4.535188 5.807799 6.739206 6.243020 28 H 5.433937 4.543088 5.298074 6.369622 6.130453 29 H 4.329290 3.334812 4.240337 5.610421 5.779893 30 H 3.162970 2.146109 1.107680 2.190881 3.478068 6 7 8 9 10 6 C 0.000000 7 H 2.799554 0.000000 8 H 2.181286 2.533029 0.000000 9 H 1.109504 3.859980 2.681700 0.000000 10 C 3.322330 4.288231 4.834065 3.515642 0.000000 11 C 4.649436 5.449241 5.910428 4.695667 1.483864 12 C 4.923032 6.260460 6.098710 4.626266 2.444619 13 C 4.782689 6.698062 6.294593 4.243027 2.852673 14 C 3.485298 5.729603 5.243534 2.894228 2.490927 15 C 3.094340 4.868387 5.044476 2.989414 1.500542 16 H 5.068034 5.355963 5.980399 5.248379 2.156882 17 H 4.616519 5.906086 5.446660 4.288338 2.775718 18 H 5.352481 7.434277 6.692917 4.637586 3.860288 19 H 2.914834 5.298642 4.400151 2.145290 2.817836 20 H 2.221518 3.189422 4.095465 2.920471 2.912511 21 H 1.107124 2.939996 2.362118 1.767307 4.272274 22 H 2.177267 3.083579 1.771491 2.349587 3.604424 23 H 3.518984 1.770454 2.463262 4.317785 4.558284 24 H 3.834373 3.055972 3.966013 4.425313 2.847532 25 H 3.762676 5.410769 5.839215 3.731835 2.237833 26 H 3.975553 6.449053 5.840466 3.250482 3.457660 27 H 5.521299 7.371033 7.203773 5.045178 3.268686 28 H 6.021841 7.239786 7.109350 5.708737 3.404151 29 H 5.445551 6.205107 6.878224 5.504831 2.138984 30 H 3.909935 2.373935 4.325540 4.793409 3.187844 11 12 13 14 15 11 C 0.000000 12 C 1.546807 0.000000 13 C 2.572768 1.540197 0.000000 14 C 3.043930 2.572420 1.546861 0.000000 15 C 2.562465 2.922747 2.466554 1.495541 0.000000 16 H 1.105309 2.191560 3.521722 4.013045 3.505490 17 H 2.173692 1.107304 2.173346 2.864062 3.359826 18 H 3.519299 2.174680 1.105081 2.179793 3.426809 19 H 3.464829 2.874168 2.189030 1.109724 2.150104 20 H 4.383460 5.172432 4.991150 3.757923 2.580801 21 H 5.666482 5.986334 5.729165 4.324266 3.887253 22 H 4.418526 4.445629 4.820817 4.056484 4.029132 23 H 5.357809 5.976105 6.699486 6.014657 5.430928 24 H 3.218627 4.076476 5.104924 4.845195 4.160232 25 H 3.184038 3.696168 3.085504 2.225605 1.076988 26 H 4.044904 3.523530 2.189634 1.104735 2.164787 27 H 2.869436 2.174853 1.106762 2.176095 2.758955 28 H 2.180856 1.104756 2.176034 3.519911 3.917868 29 H 1.108114 2.192160 2.918481 3.530600 2.919748 30 H 3.954238 5.161141 5.952446 5.428454 4.325536 16 17 18 19 20 16 H 0.000000 17 H 2.455513 0.000000 18 H 4.343671 2.476420 0.000000 19 H 4.240902 2.722373 2.494008 0.000000 20 H 4.915391 5.312002 5.867751 3.849012 0.000000 21 H 6.098491 5.712606 6.277718 3.803459 2.395453 22 H 4.468403 3.710557 5.199886 3.201242 3.996496 23 H 5.005754 5.377405 7.300458 5.416807 4.494380 24 H 2.677232 3.694992 5.843539 4.568382 4.179079 25 H 4.156231 4.308397 4.054321 3.058335 2.638782 26 H 5.063160 3.865349 2.523602 1.770996 4.149526 27 H 3.890383 3.084190 1.770736 3.093639 5.331107 28 H 2.560386 1.772152 2.508279 3.873474 6.213388 29 H 1.772405 3.088974 3.907660 4.202107 4.785155 30 H 3.609949 5.052145 6.855719 5.334462 3.463648 21 22 23 24 25 21 H 0.000000 22 H 3.040371 0.000000 23 H 3.989519 2.528473 0.000000 24 H 4.715662 2.884736 2.384036 0.000000 25 H 4.350066 5.002279 6.205957 4.946266 0.000000 26 H 4.611510 4.861141 6.890936 5.887276 2.472144 27 H 6.400035 5.794221 7.517584 5.786333 3.003491 28 H 7.089516 5.407997 6.838551 4.807908 4.564715 29 H 6.390401 5.465361 6.278329 4.093096 3.186733 30 H 4.502007 3.845044 2.680092 1.769682 4.800238 26 27 28 29 30 26 H 0.000000 27 H 2.487008 0.000000 28 H 4.346909 2.479497 0.000000 29 H 4.364260 2.779394 2.472045 0.000000 30 H 6.337789 6.438788 5.953911 4.525330 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056281 -0.823476 0.997930 2 6 0 -0.698354 0.596091 0.671791 3 6 0 -1.757815 1.527138 0.208247 4 6 0 -2.916021 0.702980 -0.398726 5 6 0 -2.414054 -0.576132 -1.094667 6 6 0 -1.727769 -1.559995 -0.117800 7 1 0 -3.629484 0.427877 0.401190 8 1 0 -3.256744 -1.081945 -1.598244 9 1 0 -0.990613 -2.176694 -0.672130 10 6 0 0.644455 0.619937 0.693574 11 6 0 1.697910 1.562801 0.242917 12 6 0 2.476926 0.876953 -0.903973 13 6 0 2.927570 -0.552966 -0.551186 14 6 0 1.756088 -1.460357 -0.107281 15 6 0 1.043281 -0.788642 1.022917 16 1 0 1.273736 2.523590 -0.101569 17 1 0 1.833348 0.845367 -1.804491 18 1 0 3.433447 -1.005815 -1.423092 19 1 0 1.062617 -1.624579 -0.957937 20 1 0 -1.323189 -1.074980 2.012040 21 1 0 -2.473023 -2.272631 0.285277 22 1 0 -1.696483 -0.295353 -1.889859 23 1 0 -3.478586 1.323903 -1.118308 24 1 0 -1.350733 2.232047 -0.542859 25 1 0 1.315297 -1.041940 2.033735 26 1 0 2.133552 -2.458082 0.179956 27 1 0 3.680012 -0.511967 0.259414 28 1 0 3.357791 1.488482 -1.169671 29 1 0 2.382675 1.805143 1.079747 30 1 0 -2.129235 2.151585 1.044350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6802992 0.6892046 0.5967192 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 416.6990948464 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000149 0.000159 -0.000184 Ang= 0.03 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) = 0.607957692741E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062833243 -0.011562990 0.023732004 2 6 0.000119320 0.000199617 -0.000075119 3 6 -0.000129620 0.000113870 -0.000163129 4 6 0.000216825 -0.000032348 0.000038463 5 6 0.000040781 0.000028314 0.000082404 6 6 0.000106681 -0.000126100 -0.000091427 7 1 -0.000014097 -0.000023827 0.000007472 8 1 -0.000023445 -0.000010111 -0.000011488 9 1 -0.000017548 0.000020035 0.000052689 10 6 -0.000165077 -0.000200307 0.000190217 11 6 -0.000040487 -0.000001572 -0.000072597 12 6 0.000021070 0.000014501 -0.000014202 13 6 0.000039163 -0.000011310 -0.000022120 14 6 -0.000089599 -0.000021008 -0.000067409 15 6 0.062726260 0.011628343 -0.023769587 16 1 0.000022947 0.000012212 0.000033566 17 1 -0.000023077 0.000005463 0.000000126 18 1 -0.000006951 -0.000002825 0.000004192 19 1 0.000061639 -0.000002961 0.000026044 20 1 0.000017635 -0.000034354 0.000001864 21 1 -0.000018776 0.000043197 0.000018954 22 1 0.000003364 0.000007696 -0.000017098 23 1 -0.000055250 0.000001684 -0.000037473 24 1 -0.000004680 -0.000029894 0.000053178 25 1 -0.000013229 0.000026476 0.000012526 26 1 0.000027503 0.000021233 0.000012020 27 1 -0.000016818 0.000001071 0.000004834 28 1 -0.000012685 0.000004166 0.000011863 29 1 0.000020474 0.000023682 0.000002045 30 1 0.000040919 -0.000091950 0.000057188 ------------------------------------------------------------------- Cartesian Forces: Max 0.062833243 RMS 0.010154420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061784137 RMS 0.004807450 Search for a local minimum. Step number 20 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 15 16 17 18 19 20 DE= -2.77D-06 DEPred=-2.13D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 3.3978D+00 6.2356D-02 Trust test= 1.30D+00 RLast= 2.08D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00289 0.00468 0.00642 0.01060 Eigenvalues --- 0.01336 0.01416 0.01712 0.02142 0.02596 Eigenvalues --- 0.02812 0.03064 0.03450 0.03827 0.04337 Eigenvalues --- 0.04484 0.04672 0.04713 0.04898 0.04997 Eigenvalues --- 0.05215 0.05518 0.05775 0.06097 0.06144 Eigenvalues --- 0.06552 0.07400 0.07569 0.07964 0.08320 Eigenvalues --- 0.08368 0.08443 0.08832 0.08900 0.08997 Eigenvalues --- 0.09217 0.09441 0.09529 0.09623 0.10962 Eigenvalues --- 0.11688 0.12276 0.12326 0.13416 0.13609 Eigenvalues --- 0.16041 0.17150 0.17207 0.19099 0.21120 Eigenvalues --- 0.22491 0.24416 0.26827 0.27340 0.27652 Eigenvalues --- 0.28817 0.29323 0.31975 0.32007 0.32315 Eigenvalues --- 0.32739 0.32847 0.32908 0.32921 0.32947 Eigenvalues --- 0.32965 0.33028 0.33072 0.33118 0.33185 Eigenvalues --- 0.33222 0.33334 0.33514 0.33634 0.34280 Eigenvalues --- 0.36103 0.37125 0.38720 0.40153 0.42638 Eigenvalues --- 0.48050 0.508921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.33305627D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36456 -0.28972 -0.11255 -0.01476 0.05246 Iteration 1 RMS(Cart)= 0.00183541 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83437 -0.00211 -0.00007 0.00005 -0.00002 2.83435 R2 2.82715 -0.00012 0.00009 0.00020 0.00029 2.82745 R3 3.96842 -0.06178 0.00000 0.00000 0.00000 3.96842 R4 2.03785 -0.00001 -0.00006 0.00000 -0.00006 2.03779 R5 2.80558 -0.00054 -0.00005 0.00006 0.00001 2.80559 R6 2.53827 -0.00607 0.00000 0.00000 0.00000 2.53827 R7 2.92089 0.00033 0.00039 0.00011 0.00050 2.92139 R8 2.09306 0.00004 -0.00015 0.00016 0.00001 2.09306 R9 2.09321 -0.00011 -0.00021 -0.00015 -0.00036 2.09285 R10 2.91069 0.00058 0.00005 -0.00024 -0.00019 2.91049 R11 2.09118 -0.00001 -0.00021 0.00007 -0.00014 2.09104 R12 2.08712 -0.00006 -0.00006 -0.00016 -0.00023 2.08689 R13 2.92343 0.00053 0.00010 0.00009 0.00020 2.92362 R14 2.08690 -0.00002 0.00002 -0.00010 -0.00007 2.08682 R15 2.09246 -0.00002 -0.00003 -0.00004 -0.00007 2.09239 R16 2.09666 0.00002 -0.00005 0.00004 -0.00001 2.09665 R17 2.09216 -0.00004 -0.00003 -0.00008 -0.00012 2.09204 R18 2.80410 -0.00082 -0.00009 0.00001 -0.00007 2.80402 R19 2.83561 -0.00213 0.00008 -0.00015 -0.00007 2.83555 R20 2.92304 0.00009 0.00000 -0.00001 -0.00001 2.92304 R21 2.08873 0.00003 0.00024 0.00000 0.00023 2.08896 R22 2.09403 -0.00001 -0.00004 -0.00001 -0.00005 2.09398 R23 2.91055 0.00054 -0.00001 0.00012 0.00011 2.91066 R24 2.09250 -0.00002 0.00001 -0.00007 -0.00006 2.09244 R25 2.08769 0.00002 0.00003 0.00004 0.00008 2.08776 R26 2.92314 0.00078 0.00000 -0.00002 -0.00001 2.92313 R27 2.08830 0.00001 -0.00006 0.00004 -0.00002 2.08827 R28 2.09148 0.00001 0.00003 0.00002 0.00005 2.09152 R29 2.82616 -0.00015 0.00018 -0.00010 0.00008 2.82624 R30 2.09707 0.00007 0.00018 0.00008 0.00026 2.09733 R31 2.08765 -0.00003 -0.00025 -0.00003 -0.00028 2.08736 R32 2.03521 0.00000 0.00000 -0.00004 -0.00004 2.03518 A1 1.99422 -0.00116 -0.00036 0.00006 -0.00030 1.99392 A2 2.07634 0.00042 0.00063 0.00001 0.00064 2.07697 A3 2.06624 0.00033 -0.00014 -0.00009 -0.00023 2.06600 A4 2.08419 0.00339 -0.00056 0.00001 -0.00055 2.08363 A5 1.82538 -0.01016 0.00013 -0.00020 -0.00006 1.82532 A6 2.35652 0.00681 0.00041 0.00007 0.00048 2.35700 A7 1.89964 -0.00163 0.00007 0.00015 0.00022 1.89986 A8 1.92684 0.00070 -0.00003 -0.00017 -0.00020 1.92664 A9 1.93600 0.00032 0.00009 0.00019 0.00028 1.93629 A10 1.92671 0.00025 -0.00006 -0.00023 -0.00030 1.92642 A11 1.92383 0.00063 -0.00002 -0.00020 -0.00022 1.92361 A12 1.85077 -0.00020 -0.00006 0.00026 0.00021 1.85098 A13 1.95630 -0.00056 -0.00006 -0.00010 -0.00016 1.95615 A14 1.90901 0.00010 0.00001 0.00004 0.00005 1.90906 A15 1.91533 0.00022 -0.00029 0.00004 -0.00025 1.91508 A16 1.90739 0.00035 0.00007 -0.00020 -0.00013 1.90726 A17 1.91611 0.00000 0.00027 0.00012 0.00039 1.91650 A18 1.85701 -0.00008 0.00000 0.00011 0.00012 1.85713 A19 1.96861 0.00106 0.00013 -0.00019 -0.00007 1.96855 A20 1.91529 -0.00014 0.00023 -0.00005 0.00018 1.91547 A21 1.90191 -0.00049 -0.00004 0.00001 -0.00003 1.90188 A22 1.91258 -0.00028 -0.00026 0.00001 -0.00025 1.91233 A23 1.90420 -0.00037 0.00007 0.00007 0.00014 1.90434 A24 1.85790 0.00017 -0.00014 0.00016 0.00002 1.85792 A25 1.93579 -0.00027 -0.00007 0.00013 0.00006 1.93585 A26 1.92627 0.00026 0.00017 -0.00016 0.00001 1.92628 A27 1.92570 -0.00010 0.00006 -0.00008 -0.00003 1.92567 A28 1.91002 -0.00021 -0.00022 -0.00016 -0.00037 1.90964 A29 1.91840 0.00034 0.00009 -0.00005 0.00004 1.91844 A30 1.84560 -0.00001 -0.00003 0.00034 0.00030 1.84590 A31 2.36898 0.00689 -0.00024 0.00027 0.00002 2.36900 A32 1.82617 -0.00976 -0.00013 0.00019 0.00007 1.82624 A33 2.06512 0.00295 0.00041 -0.00010 0.00031 2.06543 A34 1.87653 -0.00150 0.00030 0.00018 0.00048 1.87701 A35 1.95469 0.00100 -0.00045 0.00014 -0.00031 1.95439 A36 1.92658 -0.00008 0.00030 -0.00017 0.00013 1.92670 A37 1.92582 0.00017 -0.00011 -0.00017 -0.00027 1.92554 A38 1.92377 0.00067 -0.00001 0.00006 0.00005 1.92381 A39 1.85710 -0.00021 -0.00004 -0.00004 -0.00008 1.85702 A40 1.97053 0.00040 0.00011 0.00020 0.00031 1.97084 A41 1.89961 0.00009 0.00005 -0.00004 0.00000 1.89962 A42 1.91181 -0.00033 -0.00007 -0.00003 -0.00010 1.91171 A43 1.90694 -0.00062 -0.00001 -0.00002 -0.00003 1.90691 A44 1.91315 0.00038 0.00000 -0.00005 -0.00005 1.91309 A45 1.85837 0.00006 -0.00009 -0.00006 -0.00015 1.85822 A46 1.97007 -0.00035 -0.00008 -0.00003 -0.00011 1.96996 A47 1.91098 0.00000 0.00015 -0.00007 0.00008 1.91106 A48 1.90952 0.00020 -0.00004 0.00001 -0.00004 1.90949 A49 1.90999 -0.00008 -0.00003 0.00008 0.00005 1.91004 A50 1.90332 0.00030 0.00002 0.00009 0.00011 1.90343 A51 1.85649 -0.00006 -0.00001 -0.00009 -0.00010 1.85640 A52 1.89058 0.00005 -0.00017 -0.00029 -0.00045 1.89012 A53 1.91781 -0.00030 -0.00013 -0.00004 -0.00017 1.91763 A54 1.92371 0.00028 0.00038 0.00014 0.00052 1.92422 A55 1.92614 0.00010 -0.00028 0.00008 -0.00020 1.92594 A56 1.95196 -0.00014 0.00002 0.00017 0.00018 1.95214 A57 1.85373 0.00000 0.00019 -0.00005 0.00014 1.85387 A58 1.96322 -0.00096 0.00002 -0.00012 -0.00009 1.96313 A59 2.08737 0.00025 -0.00028 -0.00011 -0.00039 2.08698 A60 2.07518 0.00027 0.00005 0.00008 0.00012 2.07530 D1 0.97415 -0.00017 0.00192 -0.00071 0.00121 0.97536 D2 -1.99862 -0.00102 0.00193 -0.00015 0.00178 -1.99685 D3 -1.60413 0.00046 0.00176 -0.00063 0.00113 -1.60300 D4 1.70628 -0.00038 0.00177 -0.00008 0.00170 1.70797 D5 -0.41300 0.00070 -0.00204 0.00083 -0.00121 -0.41421 D6 1.70679 0.00044 -0.00224 0.00060 -0.00164 1.70515 D7 -2.54300 0.00053 -0.00215 0.00087 -0.00128 -2.54428 D8 2.16876 0.00011 -0.00162 0.00079 -0.00083 2.16793 D9 -1.99463 -0.00015 -0.00182 0.00056 -0.00126 -1.99589 D10 0.03876 -0.00007 -0.00173 0.00083 -0.00090 0.03786 D11 -0.40814 0.00026 -0.00090 0.00020 -0.00071 -0.40884 D12 -2.52546 0.00055 -0.00085 0.00050 -0.00035 -2.52581 D13 1.71137 0.00018 -0.00081 0.00016 -0.00066 1.71072 D14 2.50135 -0.00080 -0.00101 -0.00060 -0.00161 2.49974 D15 0.38403 -0.00051 -0.00096 -0.00030 -0.00126 0.38277 D16 -1.66233 -0.00088 -0.00092 -0.00064 -0.00156 -1.66388 D17 2.90380 0.00000 -0.00086 0.00128 0.00042 2.90422 D18 0.00647 -0.00008 -0.00115 -0.00060 -0.00175 0.00472 D19 -0.02924 -0.00002 -0.00069 0.00198 0.00129 -0.02795 D20 -2.92657 -0.00009 -0.00098 0.00010 -0.00088 -2.92745 D21 -0.57964 -0.00037 0.00033 -0.00016 0.00017 -0.57947 D22 1.53868 -0.00022 0.00038 -0.00045 -0.00007 1.53861 D23 -2.71345 -0.00014 0.00023 -0.00027 -0.00005 -2.71350 D24 1.53776 -0.00039 0.00029 -0.00042 -0.00013 1.53763 D25 -2.62711 -0.00025 0.00035 -0.00071 -0.00037 -2.62747 D26 -0.59605 -0.00016 0.00019 -0.00054 -0.00034 -0.59639 D27 -2.70656 -0.00011 0.00017 -0.00036 -0.00019 -2.70675 D28 -0.58824 0.00004 0.00023 -0.00065 -0.00043 -0.58867 D29 1.44282 0.00012 0.00007 -0.00048 -0.00040 1.44241 D30 1.10070 -0.00015 -0.00061 0.00037 -0.00024 1.10045 D31 -3.04479 0.00012 -0.00069 0.00021 -0.00048 -3.04527 D32 -1.01675 -0.00004 -0.00076 0.00039 -0.00036 -1.01711 D33 -1.01856 -0.00015 -0.00063 0.00052 -0.00011 -1.01867 D34 1.11914 0.00012 -0.00071 0.00037 -0.00034 1.11880 D35 -3.13600 -0.00004 -0.00078 0.00055 -0.00023 -3.13623 D36 -3.04912 -0.00025 -0.00083 0.00044 -0.00040 -3.04952 D37 -0.91142 0.00002 -0.00091 0.00028 -0.00063 -0.91205 D38 1.11661 -0.00014 -0.00098 0.00046 -0.00052 1.11610 D39 -0.54188 0.00034 0.00136 -0.00078 0.00057 -0.54131 D40 -2.67119 0.00033 0.00133 -0.00056 0.00078 -2.67042 D41 1.59237 0.00026 0.00145 -0.00084 0.00060 1.59298 D42 -2.68110 0.00000 0.00116 -0.00060 0.00056 -2.68054 D43 1.47277 -0.00002 0.00114 -0.00037 0.00077 1.47354 D44 -0.54685 -0.00008 0.00125 -0.00066 0.00060 -0.54625 D45 1.57426 0.00016 0.00144 -0.00084 0.00059 1.57486 D46 -0.55504 0.00015 0.00141 -0.00061 0.00080 -0.55425 D47 -2.57466 0.00008 0.00153 -0.00090 0.00063 -2.57404 D48 -1.98526 0.00079 -0.00157 -0.00250 -0.00407 -1.98933 D49 0.13312 0.00062 -0.00178 -0.00250 -0.00428 0.12884 D50 2.19891 0.00094 -0.00192 -0.00258 -0.00449 2.19442 D51 0.88728 -0.00027 -0.00132 -0.00039 -0.00171 0.88557 D52 3.00566 -0.00044 -0.00153 -0.00039 -0.00192 3.00374 D53 -1.21174 -0.00012 -0.00167 -0.00047 -0.00213 -1.21387 D54 1.98481 0.00118 0.00100 0.00089 0.00189 1.98670 D55 -1.73651 0.00054 0.00069 0.00066 0.00135 -1.73516 D56 -0.96383 0.00005 0.00087 -0.00065 0.00022 -0.96361 D57 1.59804 -0.00059 0.00055 -0.00088 -0.00033 1.59772 D58 -0.86634 0.00106 0.00084 0.00088 0.00172 -0.86463 D59 1.25424 0.00060 0.00093 0.00095 0.00188 1.25612 D60 -3.00358 0.00054 0.00081 0.00084 0.00165 -3.00193 D61 -3.00269 0.00069 0.00126 0.00070 0.00196 -3.00074 D62 -0.88212 0.00023 0.00135 0.00077 0.00212 -0.87999 D63 1.14325 0.00017 0.00124 0.00065 0.00189 1.14514 D64 1.23445 0.00044 0.00137 0.00082 0.00219 1.23664 D65 -2.92815 -0.00002 0.00147 0.00089 0.00235 -2.92580 D66 -0.90279 -0.00009 0.00135 0.00077 0.00212 -0.90066 D67 0.96197 0.00031 0.00016 -0.00051 -0.00035 0.96162 D68 3.09423 -0.00004 0.00017 -0.00047 -0.00030 3.09393 D69 -1.16070 0.00001 0.00022 -0.00061 -0.00039 -1.16110 D70 -1.15446 0.00036 0.00003 -0.00057 -0.00053 -1.15499 D71 0.97780 0.00002 0.00004 -0.00053 -0.00049 0.97731 D72 3.00605 0.00007 0.00009 -0.00067 -0.00058 3.00547 D73 3.09846 0.00043 0.00014 -0.00045 -0.00031 3.09816 D74 -1.05247 0.00009 0.00015 -0.00041 -0.00026 -1.05272 D75 0.97579 0.00014 0.00020 -0.00055 -0.00035 0.97544 D76 -0.95451 -0.00024 -0.00066 -0.00043 -0.00108 -0.95560 D77 1.15087 -0.00027 -0.00118 -0.00053 -0.00171 1.14915 D78 -3.09524 -0.00028 -0.00081 -0.00053 -0.00134 -3.09658 D79 -3.08733 0.00005 -0.00077 -0.00038 -0.00115 -3.08847 D80 -0.98195 0.00002 -0.00129 -0.00049 -0.00177 -0.98373 D81 1.05513 0.00001 -0.00092 -0.00048 -0.00140 1.05373 D82 1.17167 0.00000 -0.00075 -0.00037 -0.00112 1.17055 D83 -3.00614 -0.00003 -0.00127 -0.00048 -0.00175 -3.00789 D84 -0.96906 -0.00004 -0.00090 -0.00047 -0.00138 -0.97044 D85 0.91831 -0.00079 0.00014 0.00104 0.00118 0.91950 D86 -1.64801 -0.00015 0.00057 0.00134 0.00191 -1.64610 D87 -1.18188 -0.00051 0.00057 0.00123 0.00180 -1.18008 D88 2.53499 0.00013 0.00100 0.00152 0.00252 2.53751 D89 3.04176 -0.00049 0.00051 0.00113 0.00164 3.04340 D90 0.47544 0.00015 0.00094 0.00142 0.00236 0.47781 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006727 0.001800 NO RMS Displacement 0.001834 0.001200 NO Predicted change in Energy=-7.279488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721620 -0.040129 -2.125133 2 6 0 0.408799 1.159992 -1.281642 3 6 0 1.487188 2.131017 -0.967971 4 6 0 2.853100 1.417383 -1.090134 5 6 0 2.770447 -0.065033 -0.680594 6 6 0 1.835109 -0.888735 -1.597229 7 1 0 3.212437 1.488437 -2.134279 8 1 0 3.780786 -0.510737 -0.686772 9 1 0 1.427951 -1.750730 -1.029624 10 6 0 -0.830330 0.932338 -0.815903 11 6 0 -1.692103 1.516562 0.241341 12 6 0 -1.901262 0.432251 1.324450 13 6 0 -2.338509 -0.923727 0.739201 14 6 0 -1.366984 -1.453351 -0.341721 15 6 0 -1.213032 -0.399427 -1.391630 16 1 0 -1.243045 2.422985 0.687127 17 1 0 -0.955776 0.300100 1.885384 18 1 0 -2.423491 -1.666484 1.552998 19 1 0 -0.383863 -1.687770 0.116870 20 1 0 0.586752 0.021994 -3.193214 21 1 0 2.415059 -1.325808 -2.432820 22 1 0 2.405252 -0.130413 0.362647 23 1 0 3.602063 1.936708 -0.466506 24 1 0 1.354758 2.538073 0.053571 25 1 0 -1.840532 -0.440035 -2.265962 26 1 0 -1.744648 -2.401785 -0.763564 27 1 0 -3.349535 -0.825712 0.299659 28 1 0 -2.653011 0.780416 2.055361 29 1 0 -2.667375 1.827029 -0.183290 30 1 0 1.447530 3.001185 -1.651903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499874 0.000000 3 C 2.576624 1.484655 0.000000 4 C 2.781865 2.465265 1.545934 0.000000 5 C 2.506992 2.727513 2.559683 1.540167 0.000000 6 C 1.496220 2.516196 3.104178 2.571310 1.547114 7 H 2.922460 2.948772 2.179374 1.106531 2.172977 8 H 3.413042 3.809922 3.509776 2.177373 1.104299 9 H 2.150628 3.094267 3.882689 3.474428 2.183046 10 C 2.251293 1.343197 2.613588 3.725335 3.738803 11 C 3.721498 2.619238 3.456571 4.737250 4.823459 12 C 4.359160 3.557766 4.429740 5.422606 5.108068 13 C 4.283637 3.996673 5.184772 5.981645 5.371648 14 C 3.088692 3.296425 4.624519 5.158522 4.377282 15 C 2.100000 2.252603 3.724757 4.463757 4.060233 16 H 4.223227 2.863528 3.206052 4.576931 4.916199 17 H 4.360465 3.554086 4.178752 4.960803 4.538976 18 H 5.105429 4.903673 6.005806 6.658738 5.876271 19 H 2.993892 3.270152 4.388718 4.645079 3.635779 20 H 1.078353 2.231774 3.195382 3.392106 3.330068 21 H 2.148344 3.395511 3.867346 3.085415 2.187728 22 H 3.005299 2.890442 2.779830 2.169520 1.107246 23 H 3.867284 3.385952 2.182183 1.104336 2.178162 24 H 3.434347 2.139332 1.107602 2.192951 3.052758 25 H 2.596994 2.930607 4.401000 5.182928 4.890311 26 H 3.676107 4.194280 5.570712 5.985981 5.084621 27 H 4.803234 4.535262 5.808874 6.740599 6.244494 28 H 5.434884 4.544705 5.301501 6.373157 6.133036 29 H 4.329240 3.333791 4.238930 5.609440 5.779024 30 H 3.162354 2.146171 1.107488 2.190808 3.477822 6 7 8 9 10 6 C 0.000000 7 H 2.799358 0.000000 8 H 2.181163 2.532784 0.000000 9 H 1.109499 3.859645 2.681597 0.000000 10 C 3.321347 4.288511 4.833376 3.513455 0.000000 11 C 4.648336 5.449668 5.909641 4.693111 1.483825 12 C 4.923585 6.263247 6.100812 4.625012 2.445014 13 C 4.783224 6.699884 6.296804 4.242511 2.852706 14 C 3.485469 5.730487 5.244723 2.893667 2.490855 15 C 3.094004 4.868299 5.044545 2.988622 1.500506 16 H 5.065650 5.355842 5.977726 5.244174 2.156725 17 H 4.618546 5.911332 5.450547 4.287812 2.777123 18 H 5.353924 7.437287 6.696669 4.637957 3.860535 19 H 2.915550 5.299938 4.401766 2.145014 2.816800 20 H 2.221484 3.188420 4.094864 2.920837 2.913495 21 H 1.107062 2.940223 2.361829 1.767456 4.271557 22 H 2.177437 3.083321 1.771446 2.349247 3.603804 23 H 3.519062 1.770374 2.463828 4.317530 4.558173 24 H 3.833914 3.056043 3.965975 4.424082 2.847627 25 H 3.762827 5.410068 5.839354 3.732216 2.237540 26 H 3.974793 6.448673 5.840580 3.249622 3.457613 27 H 5.521113 7.371487 7.205118 5.044504 3.268274 28 H 6.022517 7.242780 7.111970 5.707722 3.404322 29 H 5.444903 6.204289 6.877312 5.503484 2.139020 30 H 3.909564 2.374024 4.325409 4.792527 3.188679 11 12 13 14 15 11 C 0.000000 12 C 1.546804 0.000000 13 C 2.573075 1.540253 0.000000 14 C 3.044018 2.572368 1.546854 0.000000 15 C 2.562639 2.922745 2.466178 1.495582 0.000000 16 H 1.105432 2.191450 3.521823 4.012465 3.505444 17 H 2.173668 1.107273 2.173348 2.864207 3.360705 18 H 3.519539 2.174775 1.105067 2.179815 3.426584 19 H 3.463341 2.873193 2.188995 1.109859 2.150098 20 H 4.384414 5.173763 4.991537 3.758290 2.581187 21 H 5.665598 5.986526 5.728858 4.323519 3.886555 22 H 4.417642 4.448339 4.824356 4.059072 4.030116 23 H 5.357776 5.979757 6.702703 6.016602 5.431254 24 H 3.219023 4.080598 5.108265 4.847226 4.160656 25 H 3.183846 3.695353 3.084307 2.225704 1.076968 26 H 4.045496 3.523648 2.189892 1.104585 2.164837 27 H 2.869970 2.174894 1.106787 2.176191 2.758046 28 H 2.180808 1.104797 2.176073 3.519885 3.917565 29 H 1.108087 2.192171 2.919898 3.532281 2.921010 30 H 3.955475 5.164544 5.954529 5.429638 4.325563 16 17 18 19 20 16 H 0.000000 17 H 2.454585 0.000000 18 H 4.343609 2.476312 0.000000 19 H 4.238124 2.721462 2.494594 0.000000 20 H 4.916296 5.314969 5.868480 3.849941 0.000000 21 H 6.096659 5.714280 6.278088 3.803407 2.395303 22 H 4.464885 3.714913 5.205113 3.203892 3.996788 23 H 5.004239 5.383657 7.305388 5.418927 4.493681 24 H 2.676419 3.701706 5.848226 4.569962 4.178768 25 H 4.156273 4.308627 4.053205 3.058858 2.639124 26 H 5.063054 3.865155 2.523481 1.771078 4.148895 27 H 3.891204 3.084163 1.770682 3.093827 5.330396 28 H 2.560879 1.772061 2.508459 3.872819 6.214404 29 H 1.772429 3.088769 3.908811 4.202182 4.786140 30 H 3.611727 5.058077 6.858815 5.335622 3.462970 21 22 23 24 25 21 H 0.000000 22 H 3.040346 0.000000 23 H 3.989911 2.528407 0.000000 24 H 4.715502 2.884421 2.383799 0.000000 25 H 4.349999 5.003212 6.205545 4.945628 0.000000 26 H 4.609480 4.863039 6.891885 5.888652 2.472824 27 H 6.398991 5.796980 7.519487 5.788435 3.001374 28 H 7.089802 5.411184 6.842717 4.812352 4.563273 29 H 6.389985 5.464537 6.276790 4.091362 3.187597 30 H 4.502090 3.844809 2.679606 1.769668 4.799002 26 27 28 29 30 26 H 0.000000 27 H 2.487993 0.000000 28 H 4.347168 2.479372 0.000000 29 H 4.367037 2.781297 2.471268 0.000000 30 H 6.338078 6.439377 5.957354 4.524148 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056268 -0.823581 0.997648 2 6 0 -0.698890 0.596176 0.671775 3 6 0 -1.759431 1.526541 0.209310 4 6 0 -2.917417 0.701854 -0.398039 5 6 0 -2.414538 -0.576251 -1.094943 6 6 0 -1.726885 -1.560072 -0.118832 7 1 0 -3.630312 0.425445 0.401829 8 1 0 -3.256835 -1.082809 -1.598341 9 1 0 -0.988864 -2.174983 -0.673990 10 6 0 0.643942 0.620086 0.691988 11 6 0 1.696798 1.563382 0.240962 12 6 0 2.478740 0.876864 -0.903530 13 6 0 2.929237 -0.552716 -0.548938 14 6 0 1.757130 -1.460113 -0.106726 15 6 0 1.043282 -0.788004 1.022636 16 1 0 1.271506 2.522856 -0.106193 17 1 0 1.837381 0.844490 -1.805563 18 1 0 3.437004 -1.005992 -1.419505 19 1 0 1.064458 -1.623544 -0.958361 20 1 0 -1.323561 -1.075942 2.011411 21 1 0 -2.471105 -2.274033 0.283639 22 1 0 -1.697681 -0.294254 -1.890296 23 1 0 -3.480531 1.323111 -1.116719 24 1 0 -1.353192 2.232086 -0.541661 25 1 0 1.315222 -1.039881 2.033807 26 1 0 2.133551 -2.458017 0.180679 27 1 0 3.680151 -0.510877 0.263069 28 1 0 3.359995 1.488601 -1.167622 29 1 0 2.379870 1.808674 1.078280 30 1 0 -2.131261 2.150065 1.045666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6810707 0.6888706 0.5964337 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 416.6803843951 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000082 -0.000154 Ang= 0.02 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) = 0.607948860771E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062784677 -0.011680922 0.023769356 2 6 0.000210418 0.000150040 -0.000073960 3 6 -0.000050073 0.000033425 -0.000070845 4 6 0.000043920 0.000013850 0.000019421 5 6 0.000013248 -0.000010972 0.000043761 6 6 0.000059027 -0.000057290 -0.000050848 7 1 -0.000008824 0.000000552 -0.000026229 8 1 0.000004057 -0.000004448 -0.000003112 9 1 -0.000026754 0.000007882 0.000026472 10 6 -0.000171980 -0.000106546 0.000103168 11 6 -0.000019396 0.000021162 -0.000010347 12 6 0.000005362 -0.000005039 -0.000011965 13 6 0.000024556 0.000005566 -0.000023921 14 6 0.000002468 0.000073055 -0.000048651 15 6 0.062729710 0.011616890 -0.023719594 16 1 -0.000004346 -0.000013039 0.000015422 17 1 -0.000006360 -0.000000553 -0.000002915 18 1 -0.000000114 0.000000876 0.000011215 19 1 0.000010299 -0.000015014 -0.000003544 20 1 0.000003895 -0.000002110 0.000007283 21 1 -0.000012342 0.000032113 0.000013352 22 1 -0.000010288 -0.000006674 -0.000007391 23 1 -0.000013231 0.000004699 -0.000005922 24 1 -0.000001455 -0.000011398 0.000052087 25 1 -0.000011797 -0.000002818 -0.000005554 26 1 -0.000008120 -0.000015038 0.000005832 27 1 -0.000002030 -0.000001526 0.000002314 28 1 -0.000007209 -0.000004019 -0.000000147 29 1 0.000013969 0.000011934 -0.000011758 30 1 0.000018067 -0.000034638 0.000007019 ------------------------------------------------------------------- Cartesian Forces: Max 0.062784677 RMS 0.010152228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061797380 RMS 0.004808393 Search for a local minimum. Step number 21 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 15 16 17 18 19 20 21 DE= -8.83D-07 DEPred=-7.28D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.39D-02 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00164 0.00287 0.00453 0.00621 0.01009 Eigenvalues --- 0.01305 0.01396 0.01702 0.02139 0.02614 Eigenvalues --- 0.02812 0.03062 0.03482 0.03848 0.04336 Eigenvalues --- 0.04432 0.04661 0.04708 0.04892 0.05004 Eigenvalues --- 0.05219 0.05520 0.05734 0.06095 0.06175 Eigenvalues --- 0.06585 0.07374 0.07585 0.07965 0.08321 Eigenvalues --- 0.08376 0.08449 0.08791 0.08885 0.08982 Eigenvalues --- 0.09197 0.09436 0.09539 0.09841 0.10881 Eigenvalues --- 0.11731 0.12262 0.12310 0.13454 0.13591 Eigenvalues --- 0.15959 0.17156 0.17221 0.18794 0.21178 Eigenvalues --- 0.22607 0.24313 0.26863 0.27322 0.27701 Eigenvalues --- 0.28875 0.29754 0.31894 0.32046 0.32328 Eigenvalues --- 0.32797 0.32859 0.32913 0.32919 0.32938 Eigenvalues --- 0.32964 0.33020 0.33087 0.33118 0.33188 Eigenvalues --- 0.33233 0.33399 0.33502 0.33638 0.34304 Eigenvalues --- 0.36182 0.36634 0.38677 0.40618 0.42673 Eigenvalues --- 0.47335 0.515531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.33129407D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34522 -0.39788 -0.00826 0.04027 0.02064 Iteration 1 RMS(Cart)= 0.00052035 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83435 -0.00210 0.00001 0.00014 0.00015 2.83450 R2 2.82745 -0.00021 0.00013 0.00000 0.00012 2.82757 R3 3.96842 -0.06180 0.00000 0.00000 0.00000 3.96842 R4 2.03779 -0.00001 -0.00002 -0.00002 -0.00004 2.03775 R5 2.80559 -0.00056 -0.00002 -0.00008 -0.00010 2.80549 R6 2.53827 -0.00609 0.00000 0.00000 0.00000 2.53827 R7 2.92139 0.00022 0.00018 -0.00001 0.00017 2.92156 R8 2.09306 0.00004 0.00004 0.00008 0.00013 2.09319 R9 2.09285 -0.00003 -0.00016 0.00000 -0.00016 2.09269 R10 2.91049 0.00063 -0.00007 0.00019 0.00013 2.91062 R11 2.09104 0.00002 -0.00003 0.00008 0.00005 2.09109 R12 2.08689 -0.00001 -0.00010 0.00002 -0.00008 2.08681 R13 2.92362 0.00050 0.00007 0.00001 0.00009 2.92371 R14 2.08682 0.00001 -0.00003 0.00003 0.00000 2.08682 R15 2.09239 0.00000 -0.00003 0.00001 -0.00002 2.09237 R16 2.09665 0.00002 0.00003 0.00002 0.00006 2.09671 R17 2.09204 -0.00003 -0.00007 -0.00005 -0.00012 2.09192 R18 2.80402 -0.00079 -0.00001 0.00001 -0.00001 2.80402 R19 2.83555 -0.00213 -0.00003 0.00001 -0.00002 2.83553 R20 2.92304 0.00009 0.00001 -0.00002 -0.00001 2.92303 R21 2.08896 -0.00001 0.00005 -0.00004 0.00002 2.08898 R22 2.09398 0.00000 -0.00002 0.00000 -0.00002 2.09396 R23 2.91066 0.00050 0.00004 -0.00008 -0.00003 2.91062 R24 2.09244 -0.00001 -0.00003 0.00000 -0.00003 2.09241 R25 2.08776 0.00000 0.00003 0.00000 0.00003 2.08779 R26 2.92313 0.00076 -0.00002 -0.00005 -0.00007 2.92306 R27 2.08827 0.00001 0.00001 0.00001 0.00003 2.08830 R28 2.09152 0.00000 0.00003 -0.00001 0.00001 2.09154 R29 2.82624 -0.00018 -0.00003 -0.00011 -0.00014 2.82610 R30 2.09733 0.00001 0.00011 -0.00003 0.00008 2.09741 R31 2.08736 0.00001 -0.00004 0.00005 0.00000 2.08737 R32 2.03518 0.00001 -0.00001 0.00004 0.00003 2.03521 A1 1.99392 -0.00116 -0.00011 0.00003 -0.00008 1.99384 A2 2.07697 0.00037 0.00022 -0.00007 0.00015 2.07712 A3 2.06600 0.00036 -0.00009 0.00004 -0.00005 2.06595 A4 2.08363 0.00344 -0.00016 0.00010 -0.00007 2.08356 A5 1.82532 -0.01015 -0.00007 -0.00010 -0.00016 1.82516 A6 2.35700 0.00676 0.00015 -0.00003 0.00012 2.35712 A7 1.89986 -0.00167 0.00008 -0.00010 -0.00003 1.89984 A8 1.92664 0.00071 -0.00011 0.00001 -0.00011 1.92653 A9 1.93629 0.00033 0.00013 0.00003 0.00015 1.93644 A10 1.92642 0.00028 -0.00014 -0.00004 -0.00018 1.92624 A11 1.92361 0.00065 -0.00011 -0.00003 -0.00014 1.92347 A12 1.85098 -0.00022 0.00015 0.00014 0.00030 1.85128 A13 1.95615 -0.00054 -0.00009 0.00000 -0.00009 1.95606 A14 1.90906 0.00009 0.00002 -0.00014 -0.00012 1.90894 A15 1.91508 0.00022 -0.00009 -0.00001 -0.00009 1.91498 A16 1.90726 0.00035 -0.00006 0.00006 0.00000 1.90725 A17 1.91650 -0.00002 0.00016 0.00005 0.00020 1.91671 A18 1.85713 -0.00008 0.00007 0.00004 0.00011 1.85724 A19 1.96855 0.00108 -0.00009 -0.00007 -0.00016 1.96839 A20 1.91547 -0.00015 0.00007 0.00006 0.00013 1.91560 A21 1.90188 -0.00049 0.00001 0.00007 0.00008 1.90197 A22 1.91233 -0.00028 -0.00008 0.00004 -0.00004 1.91229 A23 1.90434 -0.00038 0.00005 -0.00013 -0.00008 1.90426 A24 1.85792 0.00017 0.00005 0.00003 0.00007 1.85800 A25 1.93585 -0.00029 0.00002 -0.00005 -0.00003 1.93582 A26 1.92628 0.00027 -0.00007 -0.00011 -0.00018 1.92610 A27 1.92567 -0.00010 -0.00002 -0.00003 -0.00005 1.92562 A28 1.90964 -0.00019 -0.00016 0.00004 -0.00012 1.90952 A29 1.91844 0.00035 0.00001 0.00001 0.00001 1.91845 A30 1.84590 -0.00002 0.00022 0.00015 0.00038 1.84628 A31 2.36900 0.00690 -0.00002 0.00007 0.00004 2.36905 A32 1.82624 -0.00977 0.00007 0.00007 0.00015 1.82639 A33 2.06543 0.00294 0.00008 -0.00007 0.00000 2.06543 A34 1.87701 -0.00150 0.00002 0.00006 0.00009 1.87709 A35 1.95439 0.00100 -0.00002 0.00005 0.00003 1.95441 A36 1.92670 -0.00009 0.00004 -0.00010 -0.00006 1.92664 A37 1.92554 0.00017 -0.00007 -0.00014 -0.00021 1.92534 A38 1.92381 0.00068 0.00005 0.00013 0.00018 1.92399 A39 1.85702 -0.00021 -0.00002 0.00000 -0.00002 1.85700 A40 1.97084 0.00039 0.00008 0.00015 0.00023 1.97107 A41 1.89962 0.00009 0.00000 -0.00003 -0.00003 1.89959 A42 1.91171 -0.00033 -0.00002 -0.00001 -0.00003 1.91169 A43 1.90691 -0.00062 0.00000 -0.00006 -0.00006 1.90685 A44 1.91309 0.00037 -0.00003 -0.00008 -0.00011 1.91299 A45 1.85822 0.00006 -0.00005 0.00003 -0.00002 1.85819 A46 1.96996 -0.00035 0.00011 0.00002 0.00013 1.97009 A47 1.91106 0.00000 -0.00002 -0.00008 -0.00010 1.91096 A48 1.90949 0.00021 -0.00005 0.00001 -0.00004 1.90945 A49 1.91004 -0.00008 0.00000 0.00004 0.00004 1.91007 A50 1.90343 0.00029 0.00000 0.00001 0.00001 1.90344 A51 1.85640 -0.00005 -0.00005 0.00000 -0.00005 1.85635 A52 1.89012 0.00007 0.00001 -0.00014 -0.00013 1.88999 A53 1.91763 -0.00030 0.00004 0.00006 0.00010 1.91773 A54 1.92422 0.00026 0.00001 -0.00005 -0.00003 1.92419 A55 1.92594 0.00010 -0.00007 0.00011 0.00004 1.92598 A56 1.95214 -0.00014 0.00002 0.00008 0.00010 1.95225 A57 1.85387 0.00000 -0.00001 -0.00006 -0.00006 1.85380 A58 1.96313 -0.00096 0.00008 -0.00003 0.00006 1.96319 A59 2.08698 0.00027 -0.00008 -0.00001 -0.00009 2.08689 A60 2.07530 0.00026 0.00003 -0.00006 -0.00003 2.07527 D1 0.97536 -0.00016 0.00032 -0.00006 0.00026 0.97563 D2 -1.99685 -0.00102 0.00068 0.00011 0.00079 -1.99605 D3 -1.60300 0.00047 0.00032 -0.00007 0.00025 -1.60275 D4 1.70797 -0.00038 0.00068 0.00009 0.00078 1.70875 D5 -0.41421 0.00072 -0.00005 0.00017 0.00011 -0.41410 D6 1.70515 0.00048 -0.00029 0.00011 -0.00017 1.70498 D7 -2.54428 0.00055 -0.00007 0.00022 0.00015 -2.54413 D8 2.16793 0.00010 0.00005 0.00015 0.00020 2.16813 D9 -1.99589 -0.00014 -0.00018 0.00009 -0.00009 -1.99598 D10 0.03786 -0.00007 0.00004 0.00020 0.00023 0.03809 D11 -0.40884 0.00027 -0.00039 0.00010 -0.00029 -0.40913 D12 -2.52581 0.00056 -0.00019 0.00021 0.00002 -2.52579 D13 1.71072 0.00018 -0.00039 0.00001 -0.00038 1.71034 D14 2.49974 -0.00078 -0.00093 -0.00013 -0.00107 2.49868 D15 0.38277 -0.00049 -0.00074 -0.00002 -0.00076 0.38202 D16 -1.66388 -0.00087 -0.00094 -0.00022 -0.00115 -1.66504 D17 2.90422 0.00002 0.00000 0.00038 0.00038 2.90460 D18 0.00472 -0.00003 -0.00070 0.00004 -0.00066 0.00406 D19 -0.02795 -0.00001 0.00050 0.00057 0.00107 -0.02688 D20 -2.92745 -0.00006 -0.00020 0.00023 0.00003 -2.92742 D21 -0.57947 -0.00037 0.00015 -0.00014 0.00001 -0.57946 D22 1.53861 -0.00021 0.00003 -0.00017 -0.00014 1.53847 D23 -2.71350 -0.00013 0.00007 -0.00020 -0.00012 -2.71362 D24 1.53763 -0.00039 -0.00003 -0.00023 -0.00026 1.53738 D25 -2.62747 -0.00023 -0.00015 -0.00025 -0.00040 -2.62787 D26 -0.59639 -0.00015 -0.00011 -0.00028 -0.00039 -0.59678 D27 -2.70675 -0.00010 0.00001 -0.00009 -0.00008 -2.70683 D28 -0.58867 0.00006 -0.00012 -0.00011 -0.00023 -0.58889 D29 1.44241 0.00014 -0.00007 -0.00014 -0.00021 1.44220 D30 1.10045 -0.00014 0.00008 0.00023 0.00031 1.10076 D31 -3.04527 0.00014 -0.00003 0.00028 0.00025 -3.04502 D32 -1.01711 -0.00002 0.00007 0.00039 0.00046 -1.01665 D33 -1.01867 -0.00014 0.00016 0.00036 0.00052 -1.01814 D34 1.11880 0.00013 0.00005 0.00042 0.00046 1.11926 D35 -3.13623 -0.00003 0.00015 0.00052 0.00067 -3.13556 D36 -3.04952 -0.00024 0.00002 0.00025 0.00027 -3.04925 D37 -0.91205 0.00004 -0.00009 0.00031 0.00021 -0.91184 D38 1.11610 -0.00012 0.00001 0.00041 0.00042 1.11652 D39 -0.54131 0.00036 -0.00019 -0.00015 -0.00034 -0.54165 D40 -2.67042 0.00034 -0.00001 -0.00001 -0.00002 -2.67043 D41 1.59298 0.00027 -0.00019 -0.00022 -0.00041 1.59257 D42 -2.68054 0.00001 -0.00016 -0.00021 -0.00037 -2.68091 D43 1.47354 -0.00001 0.00002 -0.00007 -0.00005 1.47349 D44 -0.54625 -0.00008 -0.00016 -0.00028 -0.00044 -0.54669 D45 1.57486 0.00018 -0.00020 -0.00019 -0.00039 1.57446 D46 -0.55425 0.00016 -0.00002 -0.00005 -0.00007 -0.55432 D47 -2.57404 0.00009 -0.00020 -0.00026 -0.00047 -2.57451 D48 -1.98933 0.00081 -0.00095 -0.00063 -0.00158 -1.99091 D49 0.12884 0.00064 -0.00104 -0.00073 -0.00176 0.12708 D50 2.19442 0.00096 -0.00105 -0.00076 -0.00181 2.19260 D51 0.88557 -0.00027 -0.00018 -0.00023 -0.00041 0.88516 D52 3.00374 -0.00044 -0.00027 -0.00033 -0.00060 3.00314 D53 -1.21387 -0.00012 -0.00028 -0.00037 -0.00065 -1.21452 D54 1.98670 0.00116 0.00063 0.00001 0.00064 1.98734 D55 -1.73516 0.00052 0.00070 -0.00017 0.00053 -1.73463 D56 -0.96361 0.00006 0.00009 -0.00028 -0.00019 -0.96380 D57 1.59772 -0.00058 0.00016 -0.00046 -0.00030 1.59742 D58 -0.86463 0.00106 0.00027 0.00042 0.00068 -0.86394 D59 1.25612 0.00060 0.00033 0.00042 0.00074 1.25686 D60 -3.00193 0.00054 0.00026 0.00043 0.00068 -3.00125 D61 -3.00074 0.00068 0.00032 0.00040 0.00072 -3.00002 D62 -0.87999 0.00022 0.00038 0.00040 0.00078 -0.87921 D63 1.14514 0.00017 0.00031 0.00041 0.00072 1.14586 D64 1.23664 0.00042 0.00036 0.00040 0.00076 1.23741 D65 -2.92580 -0.00003 0.00042 0.00040 0.00082 -2.92498 D66 -0.90066 -0.00009 0.00035 0.00041 0.00077 -0.89990 D67 0.96162 0.00030 -0.00026 -0.00024 -0.00050 0.96112 D68 3.09393 -0.00004 -0.00020 -0.00024 -0.00044 3.09349 D69 -1.16110 0.00001 -0.00029 -0.00028 -0.00057 -1.16167 D70 -1.15499 0.00036 -0.00031 -0.00026 -0.00058 -1.15557 D71 0.97731 0.00002 -0.00025 -0.00026 -0.00051 0.97680 D72 3.00547 0.00007 -0.00035 -0.00030 -0.00065 3.00483 D73 3.09816 0.00043 -0.00024 -0.00021 -0.00045 3.09770 D74 -1.05272 0.00009 -0.00018 -0.00021 -0.00039 -1.05312 D75 0.97544 0.00014 -0.00028 -0.00025 -0.00052 0.97491 D76 -0.95560 -0.00025 0.00021 -0.00016 0.00005 -0.95554 D77 1.14915 -0.00027 0.00015 -0.00008 0.00007 1.14922 D78 -3.09658 -0.00029 0.00017 -0.00014 0.00003 -3.09655 D79 -3.08847 0.00005 0.00016 -0.00010 0.00006 -3.08841 D80 -0.98373 0.00003 0.00010 -0.00002 0.00008 -0.98364 D81 1.05373 0.00001 0.00012 -0.00008 0.00004 1.05377 D82 1.17055 -0.00001 0.00022 -0.00013 0.00009 1.17064 D83 -3.00789 -0.00002 0.00016 -0.00005 0.00011 -3.00778 D84 -0.97044 -0.00005 0.00018 -0.00011 0.00007 -0.97037 D85 0.91950 -0.00079 -0.00013 0.00045 0.00032 0.91981 D86 -1.64610 -0.00015 -0.00016 0.00061 0.00045 -1.64564 D87 -1.18008 -0.00052 -0.00014 0.00040 0.00026 -1.17982 D88 2.53751 0.00011 -0.00017 0.00057 0.00040 2.53791 D89 3.04340 -0.00050 -0.00010 0.00035 0.00025 3.04366 D90 0.47781 0.00013 -0.00012 0.00051 0.00039 0.47820 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001993 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-1.270530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721602 -0.039993 -2.125272 2 6 0 0.408862 1.160316 -1.281877 3 6 0 1.487303 2.131327 -0.968591 4 6 0 2.853208 1.417443 -1.090495 5 6 0 2.770241 -0.064857 -0.680347 6 6 0 1.835020 -0.888645 -1.597102 7 1 0 3.212381 1.487997 -2.134760 8 1 0 3.780464 -0.510831 -0.686037 9 1 0 1.427542 -1.750380 -1.029274 10 6 0 -0.829929 0.932197 -0.815469 11 6 0 -1.691627 1.516462 0.241809 12 6 0 -1.901646 0.431939 1.324531 13 6 0 -2.338578 -0.924002 0.739006 14 6 0 -1.366884 -1.453495 -0.341773 15 6 0 -1.212887 -0.399397 -1.391394 16 1 0 -1.242135 2.422392 0.688182 17 1 0 -0.956595 0.299664 1.886131 18 1 0 -2.423673 -1.666799 1.552773 19 1 0 -0.383774 -1.688011 0.116892 20 1 0 0.586845 0.021876 -3.193359 21 1 0 2.415046 -1.325720 -2.432553 22 1 0 2.404567 -0.129858 0.362737 23 1 0 3.602166 1.937043 -0.467165 24 1 0 1.354985 2.538510 0.052988 25 1 0 -1.840590 -0.439657 -2.265615 26 1 0 -1.744485 -2.401900 -0.763742 27 1 0 -3.349558 -0.826037 0.299328 28 1 0 -2.653909 0.780032 2.054970 29 1 0 -2.666530 1.827784 -0.183018 30 1 0 1.447921 3.001193 -1.652785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499955 0.000000 3 C 2.576595 1.484603 0.000000 4 C 2.781839 2.465272 1.546023 0.000000 5 C 2.507059 2.727452 2.559734 1.540233 0.000000 6 C 1.496287 2.516254 3.104217 2.571264 1.547160 7 H 2.922126 2.948644 2.179384 1.106559 2.173053 8 H 3.413169 3.809915 3.509903 2.177528 1.104299 9 H 2.150578 3.094135 3.882641 3.474388 2.183020 10 C 2.251219 1.343197 2.613603 3.725131 3.738127 11 C 3.721465 2.619259 3.456693 4.737126 4.822780 12 C 4.359506 3.558419 4.430723 5.423302 5.108118 13 C 4.283721 3.997096 5.185392 5.981980 5.371473 14 C 3.088791 3.296828 4.624958 5.158686 4.377071 15 C 2.100000 2.252725 3.724830 4.463696 4.059903 16 H 4.223165 2.863522 3.206157 4.576619 4.915123 17 H 4.361544 3.555485 4.180558 4.962291 4.539712 18 H 5.105612 4.904189 6.006561 6.659195 5.876205 19 H 2.994182 3.270749 4.389368 4.645394 3.635661 20 H 1.078330 2.231924 3.195340 3.392056 3.330160 21 H 2.148317 3.395468 3.867178 3.085134 2.187731 22 H 3.005101 2.890007 2.779706 2.169632 1.107234 23 H 3.867252 3.385890 2.182160 1.104293 2.178337 24 H 3.434337 2.139260 1.107669 2.192947 3.052581 25 H 2.596971 2.930476 4.400807 5.182805 4.890124 26 H 3.676133 4.194609 5.571047 5.986061 5.084434 27 H 4.803218 4.535585 5.809376 6.740854 6.244285 28 H 5.435158 4.545297 5.302599 6.374055 6.133286 29 H 4.329016 3.333322 4.238348 5.608868 5.778226 30 H 3.162214 2.146169 1.107402 2.190722 3.477761 6 7 8 9 10 6 C 0.000000 7 H 2.799040 0.000000 8 H 2.181177 2.533146 0.000000 9 H 1.109529 3.859382 2.681517 0.000000 10 C 3.320898 4.288322 4.832680 3.512564 0.000000 11 C 4.647943 5.449604 5.908858 4.692241 1.483822 12 C 4.923673 6.263803 6.100621 4.624544 2.445084 13 C 4.783051 6.699956 6.296359 4.241860 2.852699 14 C 3.485268 5.730344 5.244266 2.893029 2.490830 15 C 3.093771 4.868043 5.044155 2.988001 1.500497 16 H 5.065014 5.355819 5.976518 5.242981 2.156747 17 H 4.619318 5.912703 5.450933 4.287934 2.777550 18 H 5.353849 7.437455 6.696256 4.637436 3.860488 19 H 2.915443 5.299933 4.401287 2.144401 2.816707 20 H 2.221492 3.188037 4.095075 2.920775 2.913810 21 H 1.106998 2.939630 2.361933 1.767680 4.271184 22 H 2.177408 3.083425 1.771485 2.349119 3.602511 23 H 3.519102 1.770438 2.464098 4.317644 4.557905 24 H 3.833878 3.056098 3.965802 4.423928 2.847509 25 H 3.762793 5.409758 5.839211 3.731920 2.237486 26 H 3.974579 6.448372 5.840140 3.249114 3.457642 27 H 5.520889 7.371471 7.204687 5.043836 3.268439 28 H 6.022673 7.243508 7.112004 5.707345 3.404332 29 H 5.444499 6.203736 6.876472 5.502802 2.138965 30 H 3.909448 2.373895 4.325467 4.792351 3.189113 11 12 13 14 15 11 C 0.000000 12 C 1.546798 0.000000 13 C 2.573250 1.540235 0.000000 14 C 3.044121 2.572431 1.546815 0.000000 15 C 2.562628 2.922628 2.465967 1.495507 0.000000 16 H 1.105441 2.191301 3.521807 4.012339 3.505422 17 H 2.173630 1.107256 2.173277 2.864517 3.361033 18 H 3.519612 2.174697 1.105081 2.179818 3.426430 19 H 3.463341 2.873415 2.189063 1.109899 2.150088 20 H 4.384701 5.174173 4.991621 3.758366 2.581392 21 H 5.665243 5.986558 5.728622 4.323272 3.886385 22 H 4.416311 4.447936 4.823864 4.058594 4.029342 23 H 5.357591 5.980591 6.703199 6.016887 5.431196 24 H 3.219019 4.081680 5.109014 4.847733 4.160710 25 H 3.183672 3.694936 3.083883 2.225631 1.076985 26 H 4.045675 3.523666 2.189836 1.104587 2.164846 27 H 2.870426 2.174855 1.106795 2.176169 2.757884 28 H 2.180795 1.104812 2.175988 3.519865 3.917272 29 H 1.108077 2.192289 2.920617 3.532856 2.921230 30 H 3.956094 5.165760 5.955283 5.430113 4.325765 16 17 18 19 20 16 H 0.000000 17 H 2.454097 0.000000 18 H 4.343389 2.475969 0.000000 19 H 4.237755 2.721981 2.494673 0.000000 20 H 4.916706 5.316069 5.868612 3.850140 0.000000 21 H 6.096089 5.714969 6.277927 3.803199 2.395237 22 H 4.462995 3.715189 5.204831 3.203611 3.996617 23 H 5.003763 5.385287 7.306063 5.419397 4.493569 24 H 2.676189 3.703546 5.849123 4.570651 4.178786 25 H 4.156247 4.308717 4.052894 3.058929 2.639349 26 H 5.063025 3.865365 2.523472 1.771069 4.148834 27 H 3.891623 3.084059 1.770669 3.093890 5.330393 28 H 2.560969 1.772043 2.508424 3.873099 6.214679 29 H 1.772413 3.088755 3.909483 4.202586 4.786219 30 H 3.612691 5.060028 6.859664 5.336244 3.462824 21 22 23 24 25 21 H 0.000000 22 H 3.040368 0.000000 23 H 3.989690 2.528846 0.000000 24 H 4.715286 2.884052 2.383725 0.000000 25 H 4.350106 5.002556 6.205379 4.945412 0.000000 26 H 4.609207 4.862690 6.892101 5.889093 2.472905 27 H 6.398712 5.796433 7.519880 5.789093 3.000868 28 H 7.089877 5.411075 6.843852 4.813669 4.562519 29 H 6.389632 5.463170 6.276084 4.090649 3.187581 30 H 4.501727 3.844604 2.679344 1.769851 4.798887 26 27 28 29 30 26 H 0.000000 27 H 2.487915 0.000000 28 H 4.347054 2.479045 0.000000 29 H 4.367794 2.782436 2.471140 0.000000 30 H 6.338396 6.440050 5.958692 4.523915 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056303 -0.823571 0.997753 2 6 0 -0.699213 0.596356 0.671931 3 6 0 -1.760003 1.526421 0.209599 4 6 0 -2.917665 0.701387 -0.398121 5 6 0 -2.414059 -0.576379 -1.095269 6 6 0 -1.726525 -1.560176 -0.118978 7 1 0 -3.630414 0.424439 0.401730 8 1 0 -3.255902 -1.083177 -1.599185 9 1 0 -0.988039 -2.174687 -0.674016 10 6 0 0.643630 0.620173 0.691458 11 6 0 1.696353 1.563619 0.240445 12 6 0 2.479207 0.876879 -0.903282 13 6 0 2.929452 -0.552692 -0.548418 14 6 0 1.757282 -1.460058 -0.106446 15 6 0 1.043244 -0.787722 1.022560 16 1 0 1.270881 2.522689 -0.107634 17 1 0 1.838614 0.844483 -1.805838 18 1 0 3.437480 -1.005997 -1.418837 19 1 0 1.064786 -1.623703 -0.958236 20 1 0 -1.323735 -1.076152 2.011399 21 1 0 -2.470720 -2.274173 0.283299 22 1 0 -1.696835 -0.293989 -1.890134 23 1 0 -3.480929 1.322696 -1.116571 24 1 0 -1.353880 2.232094 -0.541414 25 1 0 1.315259 -1.039118 2.033848 26 1 0 2.133691 -2.457911 0.181161 27 1 0 3.680186 -0.510798 0.263763 28 1 0 3.360730 1.488543 -1.166708 29 1 0 2.378725 1.809775 1.078066 30 1 0 -2.132297 2.149561 1.045920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6811543 0.6888476 0.5964110 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 416.6794126363 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\to minimimum ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000046 -0.000056 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) = 0.607947208962E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062762351 -0.011679930 0.023808360 2 6 0.000206024 0.000052116 -0.000085454 3 6 0.000000356 0.000007130 -0.000009991 4 6 -0.000001518 -0.000014597 0.000011082 5 6 0.000003676 0.000015861 0.000003845 6 6 0.000019388 -0.000009764 -0.000015947 7 1 -0.000003432 -0.000003777 -0.000006543 8 1 0.000000622 0.000009295 -0.000002259 9 1 -0.000008820 0.000003683 0.000005586 10 6 -0.000194564 -0.000057487 0.000066219 11 6 -0.000006975 0.000009092 0.000006894 12 6 -0.000002219 0.000001463 -0.000003350 13 6 -0.000000438 0.000000693 -0.000004483 14 6 0.000018749 0.000042434 -0.000021526 15 6 0.062749050 0.011650352 -0.023765642 16 1 -0.000002688 -0.000005895 0.000004483 17 1 0.000004954 0.000000484 0.000000019 18 1 0.000000686 -0.000001960 0.000006201 19 1 -0.000005732 -0.000008108 -0.000006614 20 1 -0.000003990 0.000005405 0.000006274 21 1 -0.000002823 0.000009017 0.000005623 22 1 -0.000001921 0.000002070 -0.000003567 23 1 0.000000459 -0.000005437 0.000001142 24 1 -0.000000496 -0.000002547 0.000017280 25 1 -0.000005563 -0.000003112 -0.000006783 26 1 -0.000006888 -0.000014915 -0.000000082 27 1 -0.000000400 -0.000002482 -0.000001500 28 1 -0.000003796 -0.000000057 -0.000000525 29 1 0.000006337 0.000002978 -0.000005512 30 1 0.000004312 -0.000002005 -0.000003230 ------------------------------------------------------------------- Cartesian Forces: Max 0.062762351 RMS 0.010154613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061805026 RMS 0.004808950 Search for a local minimum. Step number 22 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 15 16 17 18 19 20 21 22 DE= -1.65D-07 DEPred=-1.27D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.44D-03 DXMaxT set to 2.02D+00 ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00161 0.00281 0.00422 0.00655 0.00959 Eigenvalues --- 0.01254 0.01382 0.01706 0.02138 0.02603 Eigenvalues --- 0.02766 0.03062 0.03463 0.03943 0.04344 Eigenvalues --- 0.04396 0.04666 0.04706 0.04886 0.05006 Eigenvalues --- 0.05221 0.05511 0.05545 0.06094 0.06144 Eigenvalues --- 0.06441 0.07386 0.07588 0.07929 0.08323 Eigenvalues --- 0.08375 0.08468 0.08837 0.08954 0.09003 Eigenvalues --- 0.09193 0.09434 0.09541 0.09700 0.10750 Eigenvalues --- 0.11549 0.12255 0.12315 0.13518 0.13530 Eigenvalues --- 0.15838 0.17166 0.17238 0.18706 0.21169 Eigenvalues --- 0.22562 0.24224 0.26867 0.27343 0.27714 Eigenvalues --- 0.28528 0.30093 0.32044 0.32065 0.32405 Eigenvalues --- 0.32756 0.32848 0.32888 0.32921 0.32956 Eigenvalues --- 0.32965 0.33016 0.33089 0.33123 0.33149 Eigenvalues --- 0.33197 0.33340 0.33627 0.33665 0.34370 Eigenvalues --- 0.36042 0.36321 0.39062 0.40786 0.42591 Eigenvalues --- 0.46960 0.513431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.33107594D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16505 -0.09833 -0.14242 0.06465 0.01105 Iteration 1 RMS(Cart)= 0.00017499 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83450 -0.00214 0.00004 -0.00001 0.00003 2.83453 R2 2.82757 -0.00023 0.00004 -0.00001 0.00003 2.82761 R3 3.96842 -0.06181 0.00000 0.00000 0.00000 3.96842 R4 2.03775 -0.00001 -0.00001 -0.00001 -0.00001 2.03774 R5 2.80549 -0.00053 0.00000 0.00000 0.00000 2.80549 R6 2.53827 -0.00610 0.00000 0.00000 0.00000 2.53827 R7 2.92156 0.00019 0.00003 -0.00001 0.00001 2.92157 R8 2.09319 0.00002 0.00005 0.00001 0.00006 2.09325 R9 2.09269 0.00000 -0.00003 0.00001 -0.00002 2.09266 R10 2.91062 0.00057 0.00000 -0.00008 -0.00007 2.91055 R11 2.09109 0.00000 0.00003 0.00000 0.00002 2.09112 R12 2.08681 0.00000 -0.00003 0.00001 -0.00002 2.08680 R13 2.92371 0.00049 0.00003 -0.00001 0.00002 2.92373 R14 2.08682 0.00000 -0.00001 0.00000 -0.00001 2.08681 R15 2.09237 0.00000 -0.00001 0.00000 -0.00001 2.09236 R16 2.09671 0.00000 0.00003 -0.00001 0.00001 2.09672 R17 2.09192 -0.00001 -0.00003 -0.00001 -0.00005 2.09188 R18 2.80402 -0.00079 0.00000 0.00002 0.00002 2.80404 R19 2.83553 -0.00214 -0.00005 0.00002 -0.00003 2.83550 R20 2.92303 0.00009 -0.00001 0.00002 0.00000 2.92303 R21 2.08898 0.00000 -0.00002 0.00000 -0.00001 2.08897 R22 2.09396 0.00000 -0.00001 0.00000 -0.00001 2.09395 R23 2.91062 0.00052 -0.00001 0.00002 0.00001 2.91063 R24 2.09241 0.00000 -0.00001 0.00003 0.00001 2.09242 R25 2.08779 0.00000 0.00000 0.00001 0.00001 2.08780 R26 2.92306 0.00078 -0.00003 0.00003 0.00000 2.92306 R27 2.08830 0.00001 0.00001 0.00001 0.00002 2.08832 R28 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 R29 2.82610 -0.00015 -0.00006 -0.00004 -0.00009 2.82601 R30 2.09741 -0.00001 0.00002 -0.00003 -0.00001 2.09739 R31 2.08737 0.00002 0.00003 0.00003 0.00006 2.08742 R32 2.03521 0.00001 0.00000 0.00003 0.00004 2.03524 A1 1.99384 -0.00116 0.00000 0.00002 0.00002 1.99386 A2 2.07712 0.00037 0.00001 -0.00007 -0.00006 2.07707 A3 2.06595 0.00037 0.00000 -0.00001 -0.00001 2.06594 A4 2.08356 0.00344 0.00001 0.00003 0.00004 2.08360 A5 1.82516 -0.01013 -0.00005 -0.00002 -0.00006 1.82510 A6 2.35712 0.00674 0.00001 0.00000 0.00000 2.35712 A7 1.89984 -0.00169 0.00001 -0.00001 0.00000 1.89983 A8 1.92653 0.00072 -0.00003 -0.00001 -0.00004 1.92649 A9 1.93644 0.00032 0.00004 -0.00001 0.00003 1.93647 A10 1.92624 0.00029 -0.00006 0.00001 -0.00005 1.92618 A11 1.92347 0.00066 -0.00005 0.00001 -0.00004 1.92343 A12 1.85128 -0.00023 0.00009 0.00002 0.00011 1.85138 A13 1.95606 -0.00054 0.00000 -0.00001 -0.00001 1.95605 A14 1.90894 0.00010 -0.00002 -0.00001 -0.00003 1.90891 A15 1.91498 0.00023 -0.00001 0.00004 0.00003 1.91501 A16 1.90725 0.00035 -0.00003 0.00000 -0.00002 1.90723 A17 1.91671 -0.00003 0.00002 -0.00004 -0.00001 1.91669 A18 1.85724 -0.00008 0.00003 0.00002 0.00005 1.85729 A19 1.96839 0.00109 -0.00003 0.00000 -0.00003 1.96836 A20 1.91560 -0.00016 0.00000 -0.00005 -0.00006 1.91555 A21 1.90197 -0.00050 0.00001 0.00000 0.00001 1.90198 A22 1.91229 -0.00028 0.00000 0.00003 0.00003 1.91232 A23 1.90426 -0.00037 -0.00002 0.00001 -0.00001 1.90425 A24 1.85800 0.00017 0.00004 0.00002 0.00005 1.85805 A25 1.93582 -0.00029 0.00002 -0.00001 0.00001 1.93583 A26 1.92610 0.00028 -0.00008 -0.00002 -0.00009 1.92600 A27 1.92562 -0.00010 -0.00002 0.00001 0.00000 1.92562 A28 1.90952 -0.00018 -0.00004 0.00001 -0.00003 1.90950 A29 1.91845 0.00035 -0.00001 -0.00001 -0.00001 1.91844 A30 1.84628 -0.00003 0.00012 0.00002 0.00014 1.84642 A31 2.36905 0.00691 0.00003 0.00002 0.00003 2.36908 A32 1.82639 -0.00978 0.00005 0.00000 0.00006 1.82645 A33 2.06543 0.00295 -0.00003 -0.00001 -0.00004 2.06539 A34 1.87709 -0.00149 -0.00003 0.00005 0.00002 1.87711 A35 1.95441 0.00099 0.00006 -0.00001 0.00004 1.95445 A36 1.92664 -0.00009 -0.00003 -0.00004 -0.00006 1.92658 A37 1.92534 0.00017 -0.00003 -0.00004 -0.00008 1.92526 A38 1.92399 0.00067 0.00004 0.00005 0.00009 1.92408 A39 1.85700 -0.00021 0.00000 0.00000 0.00000 1.85700 A40 1.97107 0.00039 0.00003 0.00007 0.00010 1.97116 A41 1.89959 0.00009 -0.00001 -0.00004 -0.00004 1.89955 A42 1.91169 -0.00033 0.00000 -0.00002 -0.00001 1.91167 A43 1.90685 -0.00061 -0.00001 -0.00001 -0.00002 1.90683 A44 1.91299 0.00038 -0.00003 -0.00001 -0.00004 1.91295 A45 1.85819 0.00006 0.00000 0.00001 0.00001 1.85821 A46 1.97009 -0.00036 0.00007 0.00000 0.00006 1.97015 A47 1.91096 0.00000 -0.00004 -0.00001 -0.00005 1.91091 A48 1.90945 0.00021 -0.00002 0.00003 0.00001 1.90946 A49 1.91007 -0.00008 0.00001 0.00000 0.00001 1.91008 A50 1.90344 0.00029 -0.00001 -0.00002 -0.00002 1.90341 A51 1.85635 -0.00005 -0.00001 0.00000 -0.00001 1.85634 A52 1.88999 0.00007 0.00003 -0.00005 -0.00002 1.88997 A53 1.91773 -0.00031 0.00005 0.00002 0.00006 1.91779 A54 1.92419 0.00026 -0.00006 -0.00001 -0.00007 1.92412 A55 1.92598 0.00010 0.00001 0.00005 0.00006 1.92604 A56 1.95225 -0.00014 0.00001 0.00003 0.00005 1.95229 A57 1.85380 0.00001 -0.00004 -0.00004 -0.00007 1.85373 A58 1.96319 -0.00097 0.00004 0.00002 0.00006 1.96325 A59 2.08689 0.00028 0.00000 -0.00003 -0.00002 2.08687 A60 2.07527 0.00026 0.00000 -0.00004 -0.00004 2.07523 D1 0.97563 -0.00017 -0.00007 -0.00012 -0.00019 0.97543 D2 -1.99605 -0.00103 0.00008 -0.00018 -0.00010 -1.99615 D3 -1.60275 0.00046 -0.00009 -0.00003 -0.00012 -1.60287 D4 1.70875 -0.00039 0.00006 -0.00009 -0.00002 1.70873 D5 -0.41410 0.00072 0.00014 0.00007 0.00020 -0.41389 D6 1.70498 0.00048 0.00005 0.00006 0.00011 1.70509 D7 -2.54413 0.00055 0.00015 0.00007 0.00022 -2.54391 D8 2.16813 0.00010 0.00016 -0.00005 0.00012 2.16824 D9 -1.99598 -0.00014 0.00008 -0.00006 0.00002 -1.99596 D10 0.03809 -0.00008 0.00017 -0.00004 0.00013 0.03822 D11 -0.40913 0.00027 -0.00003 0.00013 0.00009 -0.40904 D12 -2.52579 0.00055 0.00005 0.00013 0.00019 -2.52561 D13 1.71034 0.00019 -0.00006 0.00013 0.00006 1.71040 D14 2.49868 -0.00077 -0.00025 0.00021 -0.00004 2.49863 D15 0.38202 -0.00050 -0.00016 0.00021 0.00005 0.38207 D16 -1.66504 -0.00086 -0.00028 0.00020 -0.00008 -1.66511 D17 2.90460 0.00002 0.00013 0.00005 0.00018 2.90478 D18 0.00406 -0.00002 -0.00016 0.00004 -0.00012 0.00394 D19 -0.02688 -0.00002 0.00032 -0.00002 0.00029 -0.02658 D20 -2.92742 -0.00005 0.00003 -0.00004 0.00000 -2.92742 D21 -0.57946 -0.00037 0.00003 -0.00011 -0.00007 -0.57954 D22 1.53847 -0.00021 -0.00001 -0.00012 -0.00013 1.53834 D23 -2.71362 -0.00013 0.00001 -0.00008 -0.00007 -2.71369 D24 1.53738 -0.00038 -0.00004 -0.00012 -0.00016 1.53722 D25 -2.62787 -0.00023 -0.00008 -0.00013 -0.00022 -2.62809 D26 -0.59678 -0.00014 -0.00006 -0.00009 -0.00016 -0.59694 D27 -2.70683 -0.00009 0.00001 -0.00009 -0.00008 -2.70691 D28 -0.58889 0.00006 -0.00004 -0.00010 -0.00014 -0.58903 D29 1.44220 0.00015 -0.00002 -0.00006 -0.00008 1.44212 D30 1.10076 -0.00014 0.00003 0.00008 0.00011 1.10088 D31 -3.04502 0.00014 0.00001 0.00008 0.00009 -3.04493 D32 -1.01665 -0.00003 0.00006 0.00007 0.00013 -1.01652 D33 -1.01814 -0.00015 0.00008 0.00009 0.00017 -1.01797 D34 1.11926 0.00013 0.00006 0.00010 0.00015 1.11941 D35 -3.13556 -0.00004 0.00011 0.00008 0.00019 -3.13537 D36 -3.04925 -0.00023 0.00004 0.00009 0.00013 -3.04911 D37 -0.91184 0.00005 0.00002 0.00010 0.00011 -0.91173 D38 1.11652 -0.00013 0.00007 0.00009 0.00015 1.11667 D39 -0.54165 0.00036 -0.00012 -0.00005 -0.00017 -0.54182 D40 -2.67043 0.00033 -0.00001 -0.00003 -0.00004 -2.67047 D41 1.59257 0.00027 -0.00013 -0.00005 -0.00018 1.59238 D42 -2.68091 0.00002 -0.00010 0.00000 -0.00010 -2.68101 D43 1.47349 -0.00002 0.00001 0.00002 0.00003 1.47352 D44 -0.54669 -0.00007 -0.00011 0.00000 -0.00011 -0.54681 D45 1.57446 0.00018 -0.00013 -0.00005 -0.00018 1.57428 D46 -0.55432 0.00015 -0.00003 -0.00002 -0.00005 -0.55437 D47 -2.57451 0.00009 -0.00015 -0.00005 -0.00019 -2.57470 D48 -1.99091 0.00081 -0.00023 -0.00018 -0.00041 -1.99132 D49 0.12708 0.00065 -0.00026 -0.00021 -0.00047 0.12661 D50 2.19260 0.00097 -0.00024 -0.00024 -0.00048 2.19212 D51 0.88516 -0.00027 0.00009 -0.00016 -0.00007 0.88509 D52 3.00314 -0.00044 0.00006 -0.00019 -0.00013 3.00301 D53 -1.21452 -0.00012 0.00008 -0.00023 -0.00015 -1.21467 D54 1.98734 0.00116 0.00016 -0.00003 0.00013 1.98746 D55 -1.73463 0.00052 0.00023 -0.00012 0.00011 -1.73452 D56 -0.96380 0.00008 -0.00007 -0.00004 -0.00012 -0.96391 D57 1.59742 -0.00057 0.00000 -0.00013 -0.00013 1.59729 D58 -0.86394 0.00105 0.00001 0.00020 0.00021 -0.86373 D59 1.25686 0.00059 0.00002 0.00020 0.00022 1.25708 D60 -3.00125 0.00054 0.00002 0.00018 0.00020 -3.00105 D61 -3.00002 0.00068 -0.00002 0.00021 0.00020 -2.99982 D62 -0.87921 0.00023 -0.00001 0.00021 0.00020 -0.87901 D63 1.14586 0.00017 -0.00001 0.00020 0.00019 1.14605 D64 1.23741 0.00043 -0.00002 0.00021 0.00019 1.23760 D65 -2.92498 -0.00003 -0.00001 0.00021 0.00020 -2.92477 D66 -0.89990 -0.00009 -0.00001 0.00020 0.00019 -0.89971 D67 0.96112 0.00030 -0.00015 -0.00011 -0.00026 0.96087 D68 3.09349 -0.00004 -0.00012 -0.00012 -0.00024 3.09325 D69 -1.16167 0.00002 -0.00017 -0.00011 -0.00028 -1.16194 D70 -1.15557 0.00036 -0.00015 -0.00010 -0.00025 -1.15582 D71 0.97680 0.00002 -0.00013 -0.00011 -0.00024 0.97656 D72 3.00483 0.00008 -0.00018 -0.00009 -0.00027 3.00455 D73 3.09770 0.00043 -0.00014 -0.00010 -0.00024 3.09746 D74 -1.05312 0.00008 -0.00012 -0.00011 -0.00022 -1.05334 D75 0.97491 0.00014 -0.00017 -0.00009 -0.00026 0.97466 D76 -0.95554 -0.00025 0.00020 -0.00005 0.00015 -0.95539 D77 1.14922 -0.00027 0.00026 -0.00001 0.00025 1.14947 D78 -3.09655 -0.00029 0.00021 -0.00005 0.00015 -3.09640 D79 -3.08841 0.00005 0.00021 -0.00004 0.00017 -3.08824 D80 -0.98364 0.00003 0.00027 0.00000 0.00026 -0.98338 D81 1.05377 0.00001 0.00021 -0.00004 0.00017 1.05394 D82 1.17064 -0.00001 0.00022 -0.00003 0.00019 1.17083 D83 -3.00778 -0.00002 0.00028 0.00000 0.00029 -3.00749 D84 -0.97037 -0.00004 0.00023 -0.00004 0.00019 -0.97018 D85 0.91981 -0.00079 -0.00009 0.00015 0.00007 0.91988 D86 -1.64564 -0.00016 -0.00016 0.00024 0.00008 -1.64557 D87 -1.17982 -0.00052 -0.00017 0.00014 -0.00003 -1.17985 D88 2.53791 0.00012 -0.00024 0.00022 -0.00002 2.53789 D89 3.04366 -0.00050 -0.00014 0.00013 -0.00001 3.04365 D90 0.47820 0.00013 -0.00021 0.00022 0.00000 0.47820 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.877068D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 -DE/DX = -0.0021 ! ! R2 R(1,6) 1.4963 -DE/DX = -0.0002 ! ! R3 R(1,15) 2.1 -DE/DX = -0.0618 ! ! R4 R(1,20) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4846 -DE/DX = -0.0005 ! ! R6 R(2,10) 1.3432 -DE/DX = -0.0061 ! ! R7 R(3,4) 1.546 -DE/DX = 0.0002 ! ! R8 R(3,24) 1.1077 -DE/DX = 0.0 ! ! R9 R(3,30) 1.1074 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5402 -DE/DX = 0.0006 ! ! R11 R(4,7) 1.1066 -DE/DX = 0.0 ! ! R12 R(4,23) 1.1043 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5472 -DE/DX = 0.0005 ! ! R14 R(5,8) 1.1043 -DE/DX = 0.0 ! ! R15 R(5,22) 1.1072 -DE/DX = 0.0 ! ! R16 R(6,9) 1.1095 -DE/DX = 0.0 ! ! R17 R(6,21) 1.107 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4838 -DE/DX = -0.0008 ! ! R19 R(10,15) 1.5005 -DE/DX = -0.0021 ! ! R20 R(11,12) 1.5468 -DE/DX = 0.0001 ! ! R21 R(11,16) 1.1054 -DE/DX = 0.0 ! ! R22 R(11,29) 1.1081 -DE/DX = 0.0 ! ! R23 R(12,13) 1.5402 -DE/DX = 0.0005 ! ! R24 R(12,17) 1.1073 -DE/DX = 0.0 ! ! R25 R(12,28) 1.1048 -DE/DX = 0.0 ! ! R26 R(13,14) 1.5468 -DE/DX = 0.0008 ! ! R27 R(13,18) 1.1051 -DE/DX = 0.0 ! ! R28 R(13,27) 1.1068 -DE/DX = 0.0 ! ! R29 R(14,15) 1.4955 -DE/DX = -0.0001 ! ! R30 R(14,19) 1.1099 -DE/DX = 0.0 ! ! R31 R(14,26) 1.1046 -DE/DX = 0.0 ! ! R32 R(15,25) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.2387 -DE/DX = -0.0012 ! ! A2 A(2,1,20) 119.0105 -DE/DX = 0.0004 ! ! A3 A(6,1,20) 118.3703 -DE/DX = 0.0004 ! ! A4 A(1,2,3) 119.3794 -DE/DX = 0.0034 ! ! A5 A(1,2,10) 104.5741 -DE/DX = -0.0101 ! ! A6 A(3,2,10) 135.0528 -DE/DX = 0.0067 ! ! A7 A(2,3,4) 108.8526 -DE/DX = -0.0017 ! ! A8 A(2,3,24) 110.3822 -DE/DX = 0.0007 ! ! A9 A(2,3,30) 110.9498 -DE/DX = 0.0003 ! ! A10 A(4,3,24) 110.3653 -DE/DX = 0.0003 ! ! A11 A(4,3,30) 110.207 -DE/DX = 0.0007 ! ! A12 A(24,3,30) 106.0703 -DE/DX = -0.0002 ! ! A13 A(3,4,5) 112.0737 -DE/DX = -0.0005 ! ! A14 A(3,4,7) 109.3744 -DE/DX = 0.0001 ! ! A15 A(3,4,23) 109.7205 -DE/DX = 0.0002 ! ! A16 A(5,4,7) 109.2775 -DE/DX = 0.0003 ! ! A17 A(5,4,23) 109.8192 -DE/DX = 0.0 ! ! A18 A(7,4,23) 106.412 -DE/DX = -0.0001 ! ! A19 A(4,5,6) 112.7803 -DE/DX = 0.0011 ! ! A20 A(4,5,8) 109.7558 -DE/DX = -0.0002 ! ! A21 A(4,5,22) 108.9746 -DE/DX = -0.0005 ! ! A22 A(6,5,8) 109.5662 -DE/DX = -0.0003 ! ! A23 A(6,5,22) 109.1061 -DE/DX = -0.0004 ! ! A24 A(8,5,22) 106.4555 -DE/DX = 0.0002 ! ! A25 A(1,6,5) 110.9143 -DE/DX = -0.0003 ! ! A26 A(1,6,9) 110.3573 -DE/DX = 0.0003 ! ! A27 A(1,6,21) 110.3301 -DE/DX = -0.0001 ! ! A28 A(5,6,9) 109.4076 -DE/DX = -0.0002 ! ! A29 A(5,6,21) 109.9192 -DE/DX = 0.0003 ! ! A30 A(9,6,21) 105.784 -DE/DX = 0.0 ! ! A31 A(2,10,11) 135.7364 -DE/DX = 0.0069 ! ! A32 A(2,10,15) 104.6445 -DE/DX = -0.0098 ! ! A33 A(11,10,15) 118.3403 -DE/DX = 0.0029 ! ! A34 A(10,11,12) 107.5495 -DE/DX = -0.0015 ! ! A35 A(10,11,16) 111.9795 -DE/DX = 0.001 ! ! A36 A(10,11,29) 110.3884 -DE/DX = -0.0001 ! ! A37 A(12,11,16) 110.3137 -DE/DX = 0.0002 ! ! A38 A(12,11,29) 110.2365 -DE/DX = 0.0007 ! ! A39 A(16,11,29) 106.3982 -DE/DX = -0.0002 ! ! A40 A(11,12,13) 112.9337 -DE/DX = 0.0004 ! ! A41 A(11,12,17) 108.8385 -DE/DX = 0.0001 ! ! A42 A(11,12,28) 109.5315 -DE/DX = -0.0003 ! ! A43 A(13,12,17) 109.2547 -DE/DX = -0.0006 ! ! A44 A(13,12,28) 109.606 -DE/DX = 0.0004 ! ! A45 A(17,12,28) 106.4667 -DE/DX = 0.0001 ! ! A46 A(12,13,14) 112.8778 -DE/DX = -0.0004 ! ! A47 A(12,13,18) 109.49 -DE/DX = 0.0 ! ! A48 A(12,13,27) 109.4034 -DE/DX = 0.0002 ! ! A49 A(14,13,18) 109.4391 -DE/DX = -0.0001 ! ! A50 A(14,13,27) 109.059 -DE/DX = 0.0003 ! ! A51 A(18,13,27) 106.3611 -DE/DX = -0.0001 ! ! A52 A(13,14,15) 108.2885 -DE/DX = 0.0001 ! ! A53 A(13,14,19) 109.8778 -DE/DX = -0.0003 ! ! A54 A(13,14,26) 110.248 -DE/DX = 0.0003 ! ! A55 A(15,14,19) 110.3503 -DE/DX = 0.0001 ! ! A56 A(15,14,26) 111.8555 -DE/DX = -0.0001 ! ! A57 A(19,14,26) 106.2152 -DE/DX = 0.0 ! ! A58 A(10,15,14) 112.4823 -DE/DX = -0.001 ! ! A59 A(10,15,25) 119.57 -DE/DX = 0.0003 ! ! A60 A(14,15,25) 118.9043 -DE/DX = 0.0003 ! ! D1 D(6,1,2,3) 55.8993 -DE/DX = -0.0002 ! ! D2 D(6,1,2,10) -114.3654 -DE/DX = -0.001 ! ! D3 D(20,1,2,3) -91.8311 -DE/DX = 0.0005 ! ! D4 D(20,1,2,10) 97.9043 -DE/DX = -0.0004 ! ! D5 D(2,1,6,5) -23.7261 -DE/DX = 0.0007 ! ! D6 D(2,1,6,9) 97.6879 -DE/DX = 0.0005 ! ! D7 D(2,1,6,21) -145.7682 -DE/DX = 0.0005 ! ! D8 D(20,1,6,5) 124.2246 -DE/DX = 0.0001 ! ! D9 D(20,1,6,9) -114.3615 -DE/DX = -0.0001 ! ! D10 D(20,1,6,21) 2.1825 -DE/DX = -0.0001 ! ! D11 D(1,2,3,4) -23.4416 -DE/DX = 0.0003 ! ! D12 D(1,2,3,24) -144.7173 -DE/DX = 0.0006 ! ! D13 D(1,2,3,30) 97.9951 -DE/DX = 0.0002 ! ! D14 D(10,2,3,4) 143.1636 -DE/DX = -0.0008 ! ! D15 D(10,2,3,24) 21.888 -DE/DX = -0.0005 ! ! D16 D(10,2,3,30) -95.3996 -DE/DX = -0.0009 ! ! D17 D(1,2,10,11) 166.4212 -DE/DX = 0.0 ! ! D18 D(1,2,10,15) 0.2324 -DE/DX = 0.0 ! ! D19 D(3,2,10,11) -1.5398 -DE/DX = 0.0 ! ! D20 D(3,2,10,15) -167.7287 -DE/DX = -0.0001 ! ! D21 D(2,3,4,5) -33.2009 -DE/DX = -0.0004 ! ! D22 D(2,3,4,7) 88.1479 -DE/DX = -0.0002 ! ! D23 D(2,3,4,23) -155.479 -DE/DX = -0.0001 ! ! D24 D(24,3,4,5) 88.0851 -DE/DX = -0.0004 ! ! D25 D(24,3,4,7) -150.5661 -DE/DX = -0.0002 ! ! D26 D(24,3,4,23) -34.1929 -DE/DX = -0.0001 ! ! D27 D(30,3,4,5) -155.0899 -DE/DX = -0.0001 ! ! D28 D(30,3,4,7) -33.7411 -DE/DX = 0.0001 ! ! D29 D(30,3,4,23) 82.6321 -DE/DX = 0.0001 ! ! D30 D(3,4,5,6) 63.0692 -DE/DX = -0.0001 ! ! D31 D(3,4,5,8) -174.4666 -DE/DX = 0.0001 ! ! D32 D(3,4,5,22) -58.2499 -DE/DX = 0.0 ! ! D33 D(7,4,5,6) -58.3353 -DE/DX = -0.0001 ! ! D34 D(7,4,5,8) 64.1289 -DE/DX = 0.0001 ! ! D35 D(7,4,5,22) -179.6544 -DE/DX = 0.0 ! ! D36 D(23,4,5,6) -174.709 -DE/DX = -0.0002 ! ! D37 D(23,4,5,8) -52.2448 -DE/DX = 0.0 ! ! D38 D(23,4,5,22) 63.9719 -DE/DX = -0.0001 ! ! D39 D(4,5,6,1) -31.0343 -DE/DX = 0.0004 ! ! D40 D(4,5,6,9) -153.0045 -DE/DX = 0.0003 ! ! D41 D(4,5,6,21) 91.2473 -DE/DX = 0.0003 ! ! D42 D(8,5,6,1) -153.6048 -DE/DX = 0.0 ! ! D43 D(8,5,6,9) 84.425 -DE/DX = 0.0 ! ! D44 D(8,5,6,21) -31.3232 -DE/DX = -0.0001 ! ! D45 D(22,5,6,1) 90.2102 -DE/DX = 0.0002 ! ! D46 D(22,5,6,9) -31.7601 -DE/DX = 0.0001 ! ! D47 D(22,5,6,21) -147.5083 -DE/DX = 0.0001 ! ! D48 D(2,10,11,12) -114.0706 -DE/DX = 0.0008 ! ! D49 D(2,10,11,16) 7.2809 -DE/DX = 0.0006 ! ! D50 D(2,10,11,29) 125.6268 -DE/DX = 0.001 ! ! D51 D(15,10,11,12) 50.7157 -DE/DX = -0.0003 ! ! D52 D(15,10,11,16) 172.0672 -DE/DX = -0.0004 ! ! D53 D(15,10,11,29) -69.5869 -DE/DX = -0.0001 ! ! D54 D(2,10,15,14) 113.8661 -DE/DX = 0.0012 ! ! D55 D(2,10,15,25) -99.3871 -DE/DX = 0.0005 ! ! D56 D(11,10,15,14) -55.2214 -DE/DX = 0.0001 ! ! D57 D(11,10,15,25) 91.5253 -DE/DX = -0.0006 ! ! D58 D(10,11,12,13) -49.5004 -DE/DX = 0.0011 ! ! D59 D(10,11,12,17) 72.0127 -DE/DX = 0.0006 ! ! D60 D(10,11,12,28) -171.9589 -DE/DX = 0.0005 ! ! D61 D(16,11,12,13) -171.8883 -DE/DX = 0.0007 ! ! D62 D(16,11,12,17) -50.3752 -DE/DX = 0.0002 ! ! D63 D(16,11,12,28) 65.6532 -DE/DX = 0.0002 ! ! D64 D(29,11,12,13) 70.8982 -DE/DX = 0.0004 ! ! D65 D(29,11,12,17) -167.5887 -DE/DX = 0.0 ! ! D66 D(29,11,12,28) -51.5604 -DE/DX = -0.0001 ! ! D67 D(11,12,13,14) 55.0684 -DE/DX = 0.0003 ! ! D68 D(11,12,13,18) 177.244 -DE/DX = 0.0 ! ! D69 D(11,12,13,27) -66.5586 -DE/DX = 0.0 ! ! D70 D(17,12,13,14) -66.2093 -DE/DX = 0.0004 ! ! D71 D(17,12,13,18) 55.9664 -DE/DX = 0.0 ! ! D72 D(17,12,13,27) 172.1638 -DE/DX = 0.0001 ! ! D73 D(28,12,13,14) 177.4853 -DE/DX = 0.0004 ! ! D74 D(28,12,13,18) -60.3391 -DE/DX = 0.0001 ! ! D75 D(28,12,13,27) 55.8583 -DE/DX = 0.0001 ! ! D76 D(12,13,14,15) -54.7486 -DE/DX = -0.0003 ! ! D77 D(12,13,14,19) 65.8457 -DE/DX = -0.0003 ! ! D78 D(12,13,14,26) -177.4192 -DE/DX = -0.0003 ! ! D79 D(18,13,14,15) -176.9529 -DE/DX = 0.0 ! ! D80 D(18,13,14,19) -56.3585 -DE/DX = 0.0 ! ! D81 D(18,13,14,26) 60.3766 -DE/DX = 0.0 ! ! D82 D(27,13,14,15) 67.0727 -DE/DX = 0.0 ! ! D83 D(27,13,14,19) -172.333 -DE/DX = 0.0 ! ! D84 D(27,13,14,26) -55.5979 -DE/DX = 0.0 ! ! D85 D(13,14,15,10) 52.7015 -DE/DX = -0.0008 ! ! D86 D(13,14,15,25) -94.2885 -DE/DX = -0.0002 ! ! D87 D(19,14,15,10) -67.5985 -DE/DX = -0.0005 ! ! D88 D(19,14,15,25) 145.4116 -DE/DX = 0.0001 ! ! D89 D(26,14,15,10) 174.3887 -DE/DX = -0.0005 ! ! D90 D(26,14,15,25) 27.3987 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721602 -0.039993 -2.125272 2 6 0 0.408862 1.160316 -1.281877 3 6 0 1.487303 2.131327 -0.968591 4 6 0 2.853208 1.417443 -1.090495 5 6 0 2.770241 -0.064857 -0.680347 6 6 0 1.835020 -0.888645 -1.597102 7 1 0 3.212381 1.487997 -2.134760 8 1 0 3.780464 -0.510831 -0.686037 9 1 0 1.427542 -1.750380 -1.029274 10 6 0 -0.829929 0.932197 -0.815469 11 6 0 -1.691627 1.516462 0.241809 12 6 0 -1.901646 0.431939 1.324531 13 6 0 -2.338578 -0.924002 0.739006 14 6 0 -1.366884 -1.453495 -0.341773 15 6 0 -1.212887 -0.399397 -1.391394 16 1 0 -1.242135 2.422392 0.688182 17 1 0 -0.956595 0.299664 1.886131 18 1 0 -2.423673 -1.666799 1.552773 19 1 0 -0.383774 -1.688011 0.116892 20 1 0 0.586845 0.021876 -3.193359 21 1 0 2.415046 -1.325720 -2.432553 22 1 0 2.404567 -0.129858 0.362737 23 1 0 3.602166 1.937043 -0.467165 24 1 0 1.354985 2.538510 0.052988 25 1 0 -1.840590 -0.439657 -2.265615 26 1 0 -1.744485 -2.401900 -0.763742 27 1 0 -3.349558 -0.826037 0.299328 28 1 0 -2.653909 0.780032 2.054970 29 1 0 -2.666530 1.827784 -0.183018 30 1 0 1.447921 3.001193 -1.652785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499955 0.000000 3 C 2.576595 1.484603 0.000000 4 C 2.781839 2.465272 1.546023 0.000000 5 C 2.507059 2.727452 2.559734 1.540233 0.000000 6 C 1.496287 2.516254 3.104217 2.571264 1.547160 7 H 2.922126 2.948644 2.179384 1.106559 2.173053 8 H 3.413169 3.809915 3.509903 2.177528 1.104299 9 H 2.150578 3.094135 3.882641 3.474388 2.183020 10 C 2.251219 1.343197 2.613603 3.725131 3.738127 11 C 3.721465 2.619259 3.456693 4.737126 4.822780 12 C 4.359506 3.558419 4.430723 5.423302 5.108118 13 C 4.283721 3.997096 5.185392 5.981980 5.371473 14 C 3.088791 3.296828 4.624958 5.158686 4.377071 15 C 2.100000 2.252725 3.724830 4.463696 4.059903 16 H 4.223165 2.863522 3.206157 4.576619 4.915123 17 H 4.361544 3.555485 4.180558 4.962291 4.539712 18 H 5.105612 4.904189 6.006561 6.659195 5.876205 19 H 2.994182 3.270749 4.389368 4.645394 3.635661 20 H 1.078330 2.231924 3.195340 3.392056 3.330160 21 H 2.148317 3.395468 3.867178 3.085134 2.187731 22 H 3.005101 2.890007 2.779706 2.169632 1.107234 23 H 3.867252 3.385890 2.182160 1.104293 2.178337 24 H 3.434337 2.139260 1.107669 2.192947 3.052581 25 H 2.596971 2.930476 4.400807 5.182805 4.890124 26 H 3.676133 4.194609 5.571047 5.986061 5.084434 27 H 4.803218 4.535585 5.809376 6.740854 6.244285 28 H 5.435158 4.545297 5.302599 6.374055 6.133286 29 H 4.329016 3.333322 4.238348 5.608868 5.778226 30 H 3.162214 2.146169 1.107402 2.190722 3.477761 6 7 8 9 10 6 C 0.000000 7 H 2.799040 0.000000 8 H 2.181177 2.533146 0.000000 9 H 1.109529 3.859382 2.681517 0.000000 10 C 3.320898 4.288322 4.832680 3.512564 0.000000 11 C 4.647943 5.449604 5.908858 4.692241 1.483822 12 C 4.923673 6.263803 6.100621 4.624544 2.445084 13 C 4.783051 6.699956 6.296359 4.241860 2.852699 14 C 3.485268 5.730344 5.244266 2.893029 2.490830 15 C 3.093771 4.868043 5.044155 2.988001 1.500497 16 H 5.065014 5.355819 5.976518 5.242981 2.156747 17 H 4.619318 5.912703 5.450933 4.287934 2.777550 18 H 5.353849 7.437455 6.696256 4.637436 3.860488 19 H 2.915443 5.299933 4.401287 2.144401 2.816707 20 H 2.221492 3.188037 4.095075 2.920775 2.913810 21 H 1.106998 2.939630 2.361933 1.767680 4.271184 22 H 2.177408 3.083425 1.771485 2.349119 3.602511 23 H 3.519102 1.770438 2.464098 4.317644 4.557905 24 H 3.833878 3.056098 3.965802 4.423928 2.847509 25 H 3.762793 5.409758 5.839211 3.731920 2.237486 26 H 3.974579 6.448372 5.840140 3.249114 3.457642 27 H 5.520889 7.371471 7.204687 5.043836 3.268439 28 H 6.022673 7.243508 7.112004 5.707345 3.404332 29 H 5.444499 6.203736 6.876472 5.502802 2.138965 30 H 3.909448 2.373895 4.325467 4.792351 3.189113 11 12 13 14 15 11 C 0.000000 12 C 1.546798 0.000000 13 C 2.573250 1.540235 0.000000 14 C 3.044121 2.572431 1.546815 0.000000 15 C 2.562628 2.922628 2.465967 1.495507 0.000000 16 H 1.105441 2.191301 3.521807 4.012339 3.505422 17 H 2.173630 1.107256 2.173277 2.864517 3.361033 18 H 3.519612 2.174697 1.105081 2.179818 3.426430 19 H 3.463341 2.873415 2.189063 1.109899 2.150088 20 H 4.384701 5.174173 4.991621 3.758366 2.581392 21 H 5.665243 5.986558 5.728622 4.323272 3.886385 22 H 4.416311 4.447936 4.823864 4.058594 4.029342 23 H 5.357591 5.980591 6.703199 6.016887 5.431196 24 H 3.219019 4.081680 5.109014 4.847733 4.160710 25 H 3.183672 3.694936 3.083883 2.225631 1.076985 26 H 4.045675 3.523666 2.189836 1.104587 2.164846 27 H 2.870426 2.174855 1.106795 2.176169 2.757884 28 H 2.180795 1.104812 2.175988 3.519865 3.917272 29 H 1.108077 2.192289 2.920617 3.532856 2.921230 30 H 3.956094 5.165760 5.955283 5.430113 4.325765 16 17 18 19 20 16 H 0.000000 17 H 2.454097 0.000000 18 H 4.343389 2.475969 0.000000 19 H 4.237755 2.721981 2.494673 0.000000 20 H 4.916706 5.316069 5.868612 3.850140 0.000000 21 H 6.096089 5.714969 6.277927 3.803199 2.395237 22 H 4.462995 3.715189 5.204831 3.203611 3.996617 23 H 5.003763 5.385287 7.306063 5.419397 4.493569 24 H 2.676189 3.703546 5.849123 4.570651 4.178786 25 H 4.156247 4.308717 4.052894 3.058929 2.639349 26 H 5.063025 3.865365 2.523472 1.771069 4.148834 27 H 3.891623 3.084059 1.770669 3.093890 5.330393 28 H 2.560969 1.772043 2.508424 3.873099 6.214679 29 H 1.772413 3.088755 3.909483 4.202586 4.786219 30 H 3.612691 5.060028 6.859664 5.336244 3.462824 21 22 23 24 25 21 H 0.000000 22 H 3.040368 0.000000 23 H 3.989690 2.528846 0.000000 24 H 4.715286 2.884052 2.383725 0.000000 25 H 4.350106 5.002556 6.205379 4.945412 0.000000 26 H 4.609207 4.862690 6.892101 5.889093 2.472905 27 H 6.398712 5.796433 7.519880 5.789093 3.000868 28 H 7.089877 5.411075 6.843852 4.813669 4.562519 29 H 6.389632 5.463170 6.276084 4.090649 3.187581 30 H 4.501727 3.844604 2.679344 1.769851 4.798887 26 27 28 29 30 26 H 0.000000 27 H 2.487915 0.000000 28 H 4.347054 2.479045 0.000000 29 H 4.367794 2.782436 2.471140 0.000000 30 H 6.338396 6.440050 5.958692 4.523915 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056303 -0.823571 0.997753 2 6 0 -0.699213 0.596356 0.671931 3 6 0 -1.760003 1.526421 0.209599 4 6 0 -2.917665 0.701387 -0.398121 5 6 0 -2.414059 -0.576379 -1.095269 6 6 0 -1.726525 -1.560176 -0.118978 7 1 0 -3.630414 0.424439 0.401730 8 1 0 -3.255902 -1.083177 -1.599185 9 1 0 -0.988039 -2.174687 -0.674016 10 6 0 0.643630 0.620173 0.691458 11 6 0 1.696353 1.563619 0.240445 12 6 0 2.479207 0.876879 -0.903282 13 6 0 2.929452 -0.552692 -0.548418 14 6 0 1.757282 -1.460058 -0.106446 15 6 0 1.043244 -0.787722 1.022560 16 1 0 1.270881 2.522689 -0.107634 17 1 0 1.838614 0.844483 -1.805838 18 1 0 3.437480 -1.005997 -1.418837 19 1 0 1.064786 -1.623703 -0.958236 20 1 0 -1.323735 -1.076152 2.011399 21 1 0 -2.470720 -2.274173 0.283299 22 1 0 -1.696835 -0.293989 -1.890134 23 1 0 -3.480929 1.322696 -1.116571 24 1 0 -1.353880 2.232094 -0.541414 25 1 0 1.315259 -1.039118 2.033848 26 1 0 2.133691 -2.457911 0.181161 27 1 0 3.680186 -0.510798 0.263763 28 1 0 3.360730 1.488543 -1.166708 29 1 0 2.378725 1.809775 1.078066 30 1 0 -2.132297 2.149561 1.045920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6811543 0.6888476 0.5964110 ********************************************************************** 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 -- -1.09089 -1.05668 -0.98178 -0.96253 -0.93359 Alpha occ. eigenvalues -- -0.87087 -0.80984 -0.78557 -0.73768 -0.71843 Alpha occ. eigenvalues -- -0.68386 -0.61016 -0.60169 -0.58751 -0.55956 Alpha occ. eigenvalues -- -0.54861 -0.52276 -0.51714 -0.51000 -0.49687 Alpha occ. eigenvalues -- -0.47902 -0.46672 -0.46300 -0.45888 -0.44447 Alpha occ. eigenvalues -- -0.43269 -0.42859 -0.42546 -0.41253 -0.40190 Alpha occ. eigenvalues -- -0.38644 -0.32872 -0.29855 Alpha virt. eigenvalues -- 0.03701 0.06040 0.14876 0.15357 0.15703 Alpha virt. eigenvalues -- 0.15895 0.16253 0.16534 0.17002 0.17890 Alpha virt. eigenvalues -- 0.18316 0.18686 0.19831 0.20309 0.20940 Alpha virt. eigenvalues -- 0.21216 0.21461 0.21685 0.22362 0.22513 Alpha virt. eigenvalues -- 0.22619 0.22843 0.23331 0.23787 0.23909 Alpha virt. eigenvalues -- 0.24093 0.24138 0.24254 0.24271 0.24472 Alpha virt. eigenvalues -- 0.24567 0.25260 0.25327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.120592 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.035075 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.265148 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.241147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.242754 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269676 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868603 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.879175 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859894 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.048346 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.260295 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.241076 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 4.245151 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.268169 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.129151 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.865919 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867343 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877059 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 0.856609 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873596 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.868879 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866323 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877898 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861178 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 0.873580 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.871477 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.869384 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.878081 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.858556 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859865 Mulliken charges: 1 1 C -0.120592 2 C -0.035075 3 C -0.265148 4 C -0.241147 5 C -0.242754 6 C -0.269676 7 H 0.131397 8 H 0.120825 9 H 0.140106 10 C -0.048346 11 C -0.260295 12 C -0.241076 13 C -0.245151 14 C -0.268169 15 C -0.129151 16 H 0.134081 17 H 0.132657 18 H 0.122941 19 H 0.143391 20 H 0.126404 21 H 0.131121 22 H 0.133677 23 H 0.122102 24 H 0.138822 25 H 0.126420 26 H 0.128523 27 H 0.130616 28 H 0.121919 29 H 0.141444 30 H 0.140135 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005812 2 C -0.035075 3 C 0.013809 4 C 0.012352 5 C 0.011748 6 C 0.001551 10 C -0.048346 11 C 0.015230 12 C 0.013499 13 C 0.008406 14 C 0.003745 15 C -0.002731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0463 Z= -0.8122 Tot= 0.8136 N-N= 4.166794126363D+02 E-N=-7.496516544109D+02 KE=-4.355958296069D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C12H18|TW2115|16-Nov-2017 |0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,0.7216024064,-0.0399929622,-2.12527229 29|C,0.4088622167,1.1603161681,-1.2818768883|C,1.4873032908,2.13132701 74,-0.9685909997|C,2.853207975,1.417442995,-1.0904946454|C,2.770240695 8,-0.0648570082,-0.6803471062|C,1.8350199593,-0.8886450646,-1.59710162 21|H,3.2123805835,1.4879968048,-2.1347600906|H,3.7804638986,-0.5108308 99,-0.686037281|H,1.4275422306,-1.7503800809,-1.0292738392|C,-0.829928 5585,0.9321968124,-0.8154686503|C,-1.6916272365,1.516462341,0.24180924 82|C,-1.9016464746,0.4319390254,1.3245307776|C,-2.3385783242,-0.924001 7302,0.7390062782|C,-1.3668838934,-1.4534948957,-0.3417730135|C,-1.212 8872331,-0.3993973293,-1.3913935966|H,-1.2421346029,2.4223918649,0.688 1815783|H,-0.9565945704,0.2996637225,1.8861312167|H,-2.4236729517,-1.6 667985278,1.5527731689|H,-0.3837742534,-1.688011186,0.1168921487|H,0.5 868449683,0.0218764097,-3.1933586213|H,2.4150460219,-1.3257199602,-2.4 32553244|H,2.4045667674,-0.1298583572,0.3627365941|H,3.602166488,1.937 0428901,-0.4671645731|H,1.354985224,2.538510387,0.0529879438|H,-1.8405 904332,-0.4396565857,-2.2656152792|H,-1.7444847117,-2.4018996825,-0.76 37420008|H,-3.3495583119,-0.8260369527,0.2993280296|H,-2.6539089919,0. 7800321987,2.0549695518|H,-2.6665296122,1.8277836291,-0.1830182577|H,1 .4479213631,3.0011928363,-1.652784754||Version=EM64W-G09RevD.01|State= 1-A|HF=0.0607947|RMSD=4.181e-009|RMSF=1.015e-002|Dipole=0.1272764,-0.0 964593,0.2773903|PG=C01 [X(C12H18)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:44:45 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=1,25=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=2,8=2,9=2,10=2,18=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\to minimimum ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7216024064,-0.0399929622,-2.1252722929 C,0,0.4088622167,1.1603161681,-1.2818768883 C,0,1.4873032908,2.1313270174,-0.9685909997 C,0,2.853207975,1.417442995,-1.0904946454 C,0,2.7702406958,-0.0648570082,-0.6803471062 C,0,1.8350199593,-0.8886450646,-1.5971016221 H,0,3.2123805835,1.4879968048,-2.1347600906 H,0,3.7804638986,-0.510830899,-0.686037281 H,0,1.4275422306,-1.7503800809,-1.0292738392 C,0,-0.8299285585,0.9321968124,-0.8154686503 C,0,-1.6916272365,1.516462341,0.2418092482 C,0,-1.9016464746,0.4319390254,1.3245307776 C,0,-2.3385783242,-0.9240017302,0.7390062782 C,0,-1.3668838934,-1.4534948957,-0.3417730135 C,0,-1.2128872331,-0.3993973293,-1.3913935966 H,0,-1.2421346029,2.4223918649,0.6881815783 H,0,-0.9565945704,0.2996637225,1.8861312167 H,0,-2.4236729517,-1.6667985278,1.5527731689 H,0,-0.3837742534,-1.688011186,0.1168921487 H,0,0.5868449683,0.0218764097,-3.1933586213 H,0,2.4150460219,-1.3257199602,-2.432553244 H,0,2.4045667674,-0.1298583572,0.3627365941 H,0,3.602166488,1.9370428901,-0.4671645731 H,0,1.354985224,2.538510387,0.0529879438 H,0,-1.8405904332,-0.4396565857,-2.2656152792 H,0,-1.7444847117,-2.4018996825,-0.7637420008 H,0,-3.3495583119,-0.8260369527,0.2993280296 H,0,-2.6539089919,0.7800321987,2.0549695518 H,0,-2.6665296122,1.8277836291,-0.1830182577 H,0,1.4479213631,3.0011928363,-1.652784754 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4963 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.1 frozen, calculate D2E/DX2 analyt! ! R4 R(1,20) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4846 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.3432 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.546 calculate D2E/DX2 analytically ! ! R8 R(3,24) 1.1077 calculate D2E/DX2 analytically ! ! R9 R(3,30) 1.1074 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5402 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.1066 calculate D2E/DX2 analytically ! ! R12 R(4,23) 1.1043 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5472 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.1043 calculate D2E/DX2 analytically ! ! R15 R(5,22) 1.1072 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.1095 calculate D2E/DX2 analytically ! ! R17 R(6,21) 1.107 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.4838 calculate D2E/DX2 analytically ! ! R19 R(10,15) 1.5005 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.5468 calculate D2E/DX2 analytically ! ! R21 R(11,16) 1.1054 calculate D2E/DX2 analytically ! ! R22 R(11,29) 1.1081 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.5402 calculate D2E/DX2 analytically ! ! R24 R(12,17) 1.1073 calculate D2E/DX2 analytically ! ! R25 R(12,28) 1.1048 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.5468 calculate D2E/DX2 analytically ! ! R27 R(13,18) 1.1051 calculate D2E/DX2 analytically ! ! R28 R(13,27) 1.1068 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.4955 calculate D2E/DX2 analytically ! ! R30 R(14,19) 1.1099 calculate D2E/DX2 analytically ! ! R31 R(14,26) 1.1046 calculate D2E/DX2 analytically ! ! R32 R(15,25) 1.077 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.2387 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 119.0105 calculate D2E/DX2 analytically ! ! A3 A(6,1,20) 118.3703 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3794 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 104.5741 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 135.0528 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.8526 calculate D2E/DX2 analytically ! ! A8 A(2,3,24) 110.3822 calculate D2E/DX2 analytically ! ! A9 A(2,3,30) 110.9498 calculate D2E/DX2 analytically ! ! A10 A(4,3,24) 110.3653 calculate D2E/DX2 analytically ! ! A11 A(4,3,30) 110.207 calculate D2E/DX2 analytically ! ! A12 A(24,3,30) 106.0703 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.0737 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 109.3744 calculate D2E/DX2 analytically ! ! A15 A(3,4,23) 109.7205 calculate D2E/DX2 analytically ! ! A16 A(5,4,7) 109.2775 calculate D2E/DX2 analytically ! ! A17 A(5,4,23) 109.8192 calculate D2E/DX2 analytically ! ! A18 A(7,4,23) 106.412 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7803 calculate D2E/DX2 analytically ! ! A20 A(4,5,8) 109.7558 calculate D2E/DX2 analytically ! ! A21 A(4,5,22) 108.9746 calculate D2E/DX2 analytically ! ! A22 A(6,5,8) 109.5662 calculate D2E/DX2 analytically ! ! A23 A(6,5,22) 109.1061 calculate D2E/DX2 analytically ! ! A24 A(8,5,22) 106.4555 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.9143 calculate D2E/DX2 analytically ! ! A26 A(1,6,9) 110.3573 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 110.3301 calculate D2E/DX2 analytically ! ! A28 A(5,6,9) 109.4076 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 109.9192 calculate D2E/DX2 analytically ! ! A30 A(9,6,21) 105.784 calculate D2E/DX2 analytically ! ! A31 A(2,10,11) 135.7364 calculate D2E/DX2 analytically ! ! A32 A(2,10,15) 104.6445 calculate D2E/DX2 analytically ! ! A33 A(11,10,15) 118.3403 calculate D2E/DX2 analytically ! ! A34 A(10,11,12) 107.5495 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 111.9795 calculate D2E/DX2 analytically ! ! A36 A(10,11,29) 110.3884 calculate D2E/DX2 analytically ! ! A37 A(12,11,16) 110.3137 calculate D2E/DX2 analytically ! ! A38 A(12,11,29) 110.2365 calculate D2E/DX2 analytically ! ! A39 A(16,11,29) 106.3982 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 112.9337 calculate D2E/DX2 analytically ! ! A41 A(11,12,17) 108.8385 calculate D2E/DX2 analytically ! ! A42 A(11,12,28) 109.5315 calculate D2E/DX2 analytically ! ! A43 A(13,12,17) 109.2547 calculate D2E/DX2 analytically ! ! A44 A(13,12,28) 109.606 calculate D2E/DX2 analytically ! ! A45 A(17,12,28) 106.4667 calculate D2E/DX2 analytically ! ! A46 A(12,13,14) 112.8778 calculate D2E/DX2 analytically ! ! A47 A(12,13,18) 109.49 calculate D2E/DX2 analytically ! ! A48 A(12,13,27) 109.4034 calculate D2E/DX2 analytically ! ! A49 A(14,13,18) 109.4391 calculate D2E/DX2 analytically ! ! A50 A(14,13,27) 109.059 calculate D2E/DX2 analytically ! ! A51 A(18,13,27) 106.3611 calculate D2E/DX2 analytically ! ! A52 A(13,14,15) 108.2885 calculate D2E/DX2 analytically ! ! A53 A(13,14,19) 109.8778 calculate D2E/DX2 analytically ! ! A54 A(13,14,26) 110.248 calculate D2E/DX2 analytically ! ! A55 A(15,14,19) 110.3503 calculate D2E/DX2 analytically ! ! A56 A(15,14,26) 111.8555 calculate D2E/DX2 analytically ! ! A57 A(19,14,26) 106.2152 calculate D2E/DX2 analytically ! ! A58 A(10,15,14) 112.4823 calculate D2E/DX2 analytically ! ! A59 A(10,15,25) 119.57 calculate D2E/DX2 analytically ! ! A60 A(14,15,25) 118.9043 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 55.8993 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) -114.3654 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -91.8311 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,10) 97.9043 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -23.7261 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 97.6879 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,21) -145.7682 calculate D2E/DX2 analytically ! ! D8 D(20,1,6,5) 124.2246 calculate D2E/DX2 analytically ! ! D9 D(20,1,6,9) -114.3615 calculate D2E/DX2 analytically ! ! D10 D(20,1,6,21) 2.1825 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -23.4416 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,24) -144.7173 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,30) 97.9951 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) 143.1636 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,24) 21.888 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,30) -95.3996 calculate D2E/DX2 analytically ! ! D17 D(1,2,10,11) 166.4212 calculate D2E/DX2 analytically ! ! D18 D(1,2,10,15) 0.2324 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,11) -1.5398 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,15) -167.7287 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -33.2009 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,7) 88.1479 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,23) -155.479 calculate D2E/DX2 analytically ! ! D24 D(24,3,4,5) 88.0851 calculate D2E/DX2 analytically ! ! D25 D(24,3,4,7) -150.5661 calculate D2E/DX2 analytically ! ! D26 D(24,3,4,23) -34.1929 calculate D2E/DX2 analytically ! ! D27 D(30,3,4,5) -155.0899 calculate D2E/DX2 analytically ! ! D28 D(30,3,4,7) -33.7411 calculate D2E/DX2 analytically ! ! D29 D(30,3,4,23) 82.6321 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 63.0692 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,8) -174.4666 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,22) -58.2499 calculate D2E/DX2 analytically ! ! D33 D(7,4,5,6) -58.3353 calculate D2E/DX2 analytically ! ! D34 D(7,4,5,8) 64.1289 calculate D2E/DX2 analytically ! ! D35 D(7,4,5,22) -179.6544 calculate D2E/DX2 analytically ! ! D36 D(23,4,5,6) -174.709 calculate D2E/DX2 analytically ! ! D37 D(23,4,5,8) -52.2448 calculate D2E/DX2 analytically ! ! D38 D(23,4,5,22) 63.9719 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -31.0343 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,9) -153.0045 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,21) 91.2473 calculate D2E/DX2 analytically ! ! D42 D(8,5,6,1) -153.6048 calculate D2E/DX2 analytically ! ! D43 D(8,5,6,9) 84.425 calculate D2E/DX2 analytically ! ! D44 D(8,5,6,21) -31.3232 calculate D2E/DX2 analytically ! ! D45 D(22,5,6,1) 90.2102 calculate D2E/DX2 analytically ! ! D46 D(22,5,6,9) -31.7601 calculate D2E/DX2 analytically ! ! D47 D(22,5,6,21) -147.5083 calculate D2E/DX2 analytically ! ! D48 D(2,10,11,12) -114.0706 calculate D2E/DX2 analytically ! ! D49 D(2,10,11,16) 7.2809 calculate D2E/DX2 analytically ! ! D50 D(2,10,11,29) 125.6268 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,12) 50.7157 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,16) 172.0672 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,29) -69.5869 calculate D2E/DX2 analytically ! ! D54 D(2,10,15,14) 113.8661 calculate D2E/DX2 analytically ! ! D55 D(2,10,15,25) -99.3871 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,14) -55.2214 calculate D2E/DX2 analytically ! ! D57 D(11,10,15,25) 91.5253 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,13) -49.5004 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,17) 72.0127 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,28) -171.9589 calculate D2E/DX2 analytically ! ! D61 D(16,11,12,13) -171.8883 calculate D2E/DX2 analytically ! ! D62 D(16,11,12,17) -50.3752 calculate D2E/DX2 analytically ! ! D63 D(16,11,12,28) 65.6532 calculate D2E/DX2 analytically ! ! D64 D(29,11,12,13) 70.8982 calculate D2E/DX2 analytically ! ! D65 D(29,11,12,17) -167.5887 calculate D2E/DX2 analytically ! ! D66 D(29,11,12,28) -51.5604 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 55.0684 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,18) 177.244 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,27) -66.5586 calculate D2E/DX2 analytically ! ! D70 D(17,12,13,14) -66.2093 calculate D2E/DX2 analytically ! ! D71 D(17,12,13,18) 55.9664 calculate D2E/DX2 analytically ! ! D72 D(17,12,13,27) 172.1638 calculate D2E/DX2 analytically ! ! D73 D(28,12,13,14) 177.4853 calculate D2E/DX2 analytically ! ! D74 D(28,12,13,18) -60.3391 calculate D2E/DX2 analytically ! ! D75 D(28,12,13,27) 55.8583 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,15) -54.7486 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,19) 65.8457 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,26) -177.4192 calculate D2E/DX2 analytically ! ! D79 D(18,13,14,15) -176.9529 calculate D2E/DX2 analytically ! ! D80 D(18,13,14,19) -56.3585 calculate D2E/DX2 analytically ! ! D81 D(18,13,14,26) 60.3766 calculate D2E/DX2 analytically ! ! D82 D(27,13,14,15) 67.0727 calculate D2E/DX2 analytically ! ! D83 D(27,13,14,19) -172.333 calculate D2E/DX2 analytically ! ! D84 D(27,13,14,26) -55.5979 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,10) 52.7015 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,25) -94.2885 calculate D2E/DX2 analytically ! ! D87 D(19,14,15,10) -67.5985 calculate D2E/DX2 analytically ! ! D88 D(19,14,15,25) 145.4116 calculate D2E/DX2 analytically ! ! D89 D(26,14,15,10) 174.3887 calculate D2E/DX2 analytically ! ! D90 D(26,14,15,25) 27.3987 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 0.721602 -0.039993 -2.125272 2 6 0 0.408862 1.160316 -1.281877 3 6 0 1.487303 2.131327 -0.968591 4 6 0 2.853208 1.417443 -1.090495 5 6 0 2.770241 -0.064857 -0.680347 6 6 0 1.835020 -0.888645 -1.597102 7 1 0 3.212381 1.487997 -2.134760 8 1 0 3.780464 -0.510831 -0.686037 9 1 0 1.427542 -1.750380 -1.029274 10 6 0 -0.829929 0.932197 -0.815469 11 6 0 -1.691627 1.516462 0.241809 12 6 0 -1.901646 0.431939 1.324531 13 6 0 -2.338578 -0.924002 0.739006 14 6 0 -1.366884 -1.453495 -0.341773 15 6 0 -1.212887 -0.399397 -1.391394 16 1 0 -1.242135 2.422392 0.688182 17 1 0 -0.956595 0.299664 1.886131 18 1 0 -2.423673 -1.666799 1.552773 19 1 0 -0.383774 -1.688011 0.116892 20 1 0 0.586845 0.021876 -3.193359 21 1 0 2.415046 -1.325720 -2.432553 22 1 0 2.404567 -0.129858 0.362737 23 1 0 3.602166 1.937043 -0.467165 24 1 0 1.354985 2.538510 0.052988 25 1 0 -1.840590 -0.439657 -2.265615 26 1 0 -1.744485 -2.401900 -0.763742 27 1 0 -3.349558 -0.826037 0.299328 28 1 0 -2.653909 0.780032 2.054970 29 1 0 -2.666530 1.827784 -0.183018 30 1 0 1.447921 3.001193 -1.652785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499955 0.000000 3 C 2.576595 1.484603 0.000000 4 C 2.781839 2.465272 1.546023 0.000000 5 C 2.507059 2.727452 2.559734 1.540233 0.000000 6 C 1.496287 2.516254 3.104217 2.571264 1.547160 7 H 2.922126 2.948644 2.179384 1.106559 2.173053 8 H 3.413169 3.809915 3.509903 2.177528 1.104299 9 H 2.150578 3.094135 3.882641 3.474388 2.183020 10 C 2.251219 1.343197 2.613603 3.725131 3.738127 11 C 3.721465 2.619259 3.456693 4.737126 4.822780 12 C 4.359506 3.558419 4.430723 5.423302 5.108118 13 C 4.283721 3.997096 5.185392 5.981980 5.371473 14 C 3.088791 3.296828 4.624958 5.158686 4.377071 15 C 2.100000 2.252725 3.724830 4.463696 4.059903 16 H 4.223165 2.863522 3.206157 4.576619 4.915123 17 H 4.361544 3.555485 4.180558 4.962291 4.539712 18 H 5.105612 4.904189 6.006561 6.659195 5.876205 19 H 2.994182 3.270749 4.389368 4.645394 3.635661 20 H 1.078330 2.231924 3.195340 3.392056 3.330160 21 H 2.148317 3.395468 3.867178 3.085134 2.187731 22 H 3.005101 2.890007 2.779706 2.169632 1.107234 23 H 3.867252 3.385890 2.182160 1.104293 2.178337 24 H 3.434337 2.139260 1.107669 2.192947 3.052581 25 H 2.596971 2.930476 4.400807 5.182805 4.890124 26 H 3.676133 4.194609 5.571047 5.986061 5.084434 27 H 4.803218 4.535585 5.809376 6.740854 6.244285 28 H 5.435158 4.545297 5.302599 6.374055 6.133286 29 H 4.329016 3.333322 4.238348 5.608868 5.778226 30 H 3.162214 2.146169 1.107402 2.190722 3.477761 6 7 8 9 10 6 C 0.000000 7 H 2.799040 0.000000 8 H 2.181177 2.533146 0.000000 9 H 1.109529 3.859382 2.681517 0.000000 10 C 3.320898 4.288322 4.832680 3.512564 0.000000 11 C 4.647943 5.449604 5.908858 4.692241 1.483822 12 C 4.923673 6.263803 6.100621 4.624544 2.445084 13 C 4.783051 6.699956 6.296359 4.241860 2.852699 14 C 3.485268 5.730344 5.244266 2.893029 2.490830 15 C 3.093771 4.868043 5.044155 2.988001 1.500497 16 H 5.065014 5.355819 5.976518 5.242981 2.156747 17 H 4.619318 5.912703 5.450933 4.287934 2.777550 18 H 5.353849 7.437455 6.696256 4.637436 3.860488 19 H 2.915443 5.299933 4.401287 2.144401 2.816707 20 H 2.221492 3.188037 4.095075 2.920775 2.913810 21 H 1.106998 2.939630 2.361933 1.767680 4.271184 22 H 2.177408 3.083425 1.771485 2.349119 3.602511 23 H 3.519102 1.770438 2.464098 4.317644 4.557905 24 H 3.833878 3.056098 3.965802 4.423928 2.847509 25 H 3.762793 5.409758 5.839211 3.731920 2.237486 26 H 3.974579 6.448372 5.840140 3.249114 3.457642 27 H 5.520889 7.371471 7.204687 5.043836 3.268439 28 H 6.022673 7.243508 7.112004 5.707345 3.404332 29 H 5.444499 6.203736 6.876472 5.502802 2.138965 30 H 3.909448 2.373895 4.325467 4.792351 3.189113 11 12 13 14 15 11 C 0.000000 12 C 1.546798 0.000000 13 C 2.573250 1.540235 0.000000 14 C 3.044121 2.572431 1.546815 0.000000 15 C 2.562628 2.922628 2.465967 1.495507 0.000000 16 H 1.105441 2.191301 3.521807 4.012339 3.505422 17 H 2.173630 1.107256 2.173277 2.864517 3.361033 18 H 3.519612 2.174697 1.105081 2.179818 3.426430 19 H 3.463341 2.873415 2.189063 1.109899 2.150088 20 H 4.384701 5.174173 4.991621 3.758366 2.581392 21 H 5.665243 5.986558 5.728622 4.323272 3.886385 22 H 4.416311 4.447936 4.823864 4.058594 4.029342 23 H 5.357591 5.980591 6.703199 6.016887 5.431196 24 H 3.219019 4.081680 5.109014 4.847733 4.160710 25 H 3.183672 3.694936 3.083883 2.225631 1.076985 26 H 4.045675 3.523666 2.189836 1.104587 2.164846 27 H 2.870426 2.174855 1.106795 2.176169 2.757884 28 H 2.180795 1.104812 2.175988 3.519865 3.917272 29 H 1.108077 2.192289 2.920617 3.532856 2.921230 30 H 3.956094 5.165760 5.955283 5.430113 4.325765 16 17 18 19 20 16 H 0.000000 17 H 2.454097 0.000000 18 H 4.343389 2.475969 0.000000 19 H 4.237755 2.721981 2.494673 0.000000 20 H 4.916706 5.316069 5.868612 3.850140 0.000000 21 H 6.096089 5.714969 6.277927 3.803199 2.395237 22 H 4.462995 3.715189 5.204831 3.203611 3.996617 23 H 5.003763 5.385287 7.306063 5.419397 4.493569 24 H 2.676189 3.703546 5.849123 4.570651 4.178786 25 H 4.156247 4.308717 4.052894 3.058929 2.639349 26 H 5.063025 3.865365 2.523472 1.771069 4.148834 27 H 3.891623 3.084059 1.770669 3.093890 5.330393 28 H 2.560969 1.772043 2.508424 3.873099 6.214679 29 H 1.772413 3.088755 3.909483 4.202586 4.786219 30 H 3.612691 5.060028 6.859664 5.336244 3.462824 21 22 23 24 25 21 H 0.000000 22 H 3.040368 0.000000 23 H 3.989690 2.528846 0.000000 24 H 4.715286 2.884052 2.383725 0.000000 25 H 4.350106 5.002556 6.205379 4.945412 0.000000 26 H 4.609207 4.862690 6.892101 5.889093 2.472905 27 H 6.398712 5.796433 7.519880 5.789093 3.000868 28 H 7.089877 5.411075 6.843852 4.813669 4.562519 29 H 6.389632 5.463170 6.276084 4.090649 3.187581 30 H 4.501727 3.844604 2.679344 1.769851 4.798887 26 27 28 29 30 26 H 0.000000 27 H 2.487915 0.000000 28 H 4.347054 2.479045 0.000000 29 H 4.367794 2.782436 2.471140 0.000000 30 H 6.338396 6.440050 5.958692 4.523915 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056303 -0.823571 0.997753 2 6 0 -0.699213 0.596356 0.671931 3 6 0 -1.760003 1.526421 0.209599 4 6 0 -2.917665 0.701387 -0.398121 5 6 0 -2.414059 -0.576379 -1.095269 6 6 0 -1.726525 -1.560176 -0.118978 7 1 0 -3.630414 0.424439 0.401730 8 1 0 -3.255902 -1.083177 -1.599185 9 1 0 -0.988039 -2.174687 -0.674016 10 6 0 0.643630 0.620173 0.691458 11 6 0 1.696353 1.563619 0.240445 12 6 0 2.479207 0.876879 -0.903282 13 6 0 2.929452 -0.552692 -0.548418 14 6 0 1.757282 -1.460058 -0.106446 15 6 0 1.043244 -0.787722 1.022560 16 1 0 1.270881 2.522689 -0.107634 17 1 0 1.838614 0.844483 -1.805838 18 1 0 3.437480 -1.005997 -1.418837 19 1 0 1.064786 -1.623703 -0.958236 20 1 0 -1.323735 -1.076152 2.011399 21 1 0 -2.470720 -2.274173 0.283299 22 1 0 -1.696835 -0.293989 -1.890134 23 1 0 -3.480929 1.322696 -1.116571 24 1 0 -1.353880 2.232094 -0.541414 25 1 0 1.315259 -1.039118 2.033848 26 1 0 2.133691 -2.457911 0.181161 27 1 0 3.680186 -0.510798 0.263763 28 1 0 3.360730 1.488543 -1.166708 29 1 0 2.378725 1.809775 1.078066 30 1 0 -2.132297 2.149561 1.045920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6811543 0.6888476 0.5964110 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 416.6794126363 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\to minimimum ts.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) = 0.607947209005E-01 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 1.0014 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=2.29D-01 Max=3.72D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=5.16D-02 Max=2.77D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=1.04D-02 Max=1.51D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.69D-03 Max=2.62D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=2.85D-04 Max=2.97D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=5.37D-05 Max=3.86D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=7.57D-06 Max=4.62D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 86 RMS=9.88D-07 Max=1.12D-05 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.71D-07 Max=2.43D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=2.94D-08 Max=3.59D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 0 RMS=4.00D-09 Max=3.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.50 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 -- -1.09089 -1.05668 -0.98178 -0.96253 -0.93359 Alpha occ. eigenvalues -- -0.87087 -0.80984 -0.78557 -0.73768 -0.71843 Alpha occ. eigenvalues -- -0.68386 -0.61016 -0.60169 -0.58751 -0.55956 Alpha occ. eigenvalues -- -0.54861 -0.52276 -0.51714 -0.51000 -0.49687 Alpha occ. eigenvalues -- -0.47902 -0.46672 -0.46300 -0.45888 -0.44447 Alpha occ. eigenvalues -- -0.43269 -0.42859 -0.42546 -0.41253 -0.40190 Alpha occ. eigenvalues -- -0.38644 -0.32872 -0.29855 Alpha virt. eigenvalues -- 0.03701 0.06040 0.14876 0.15357 0.15703 Alpha virt. eigenvalues -- 0.15895 0.16253 0.16534 0.17002 0.17890 Alpha virt. eigenvalues -- 0.18316 0.18686 0.19831 0.20309 0.20940 Alpha virt. eigenvalues -- 0.21216 0.21461 0.21685 0.22362 0.22513 Alpha virt. eigenvalues -- 0.22619 0.22843 0.23331 0.23787 0.23909 Alpha virt. eigenvalues -- 0.24093 0.24138 0.24254 0.24271 0.24472 Alpha virt. eigenvalues -- 0.24567 0.25260 0.25327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.120592 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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 0.856609 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873596 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.868879 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866323 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877898 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861178 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 0.873580 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.871477 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.869384 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.878081 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.858556 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859865 Mulliken charges: 1 1 C -0.120592 2 C -0.035075 3 C -0.265148 4 C -0.241147 5 C -0.242754 6 C -0.269676 7 H 0.131397 8 H 0.120825 9 H 0.140106 10 C -0.048346 11 C -0.260295 12 C -0.241076 13 C -0.245151 14 C -0.268169 15 C -0.129151 16 H 0.134081 17 H 0.132657 18 H 0.122941 19 H 0.143391 20 H 0.126404 21 H 0.131121 22 H 0.133677 23 H 0.122102 24 H 0.138822 25 H 0.126420 26 H 0.128523 27 H 0.130616 28 H 0.121919 29 H 0.141444 30 H 0.140135 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005812 2 C -0.035075 3 C 0.013809 4 C 0.012352 5 C 0.011748 6 C 0.001551 10 C -0.048346 11 C 0.015230 12 C 0.013499 13 C 0.008406 14 C 0.003745 15 C -0.002731 APT charges: 1 1 C 0.008333 2 C 0.015643 3 C -0.293753 4 C -0.216094 5 C -0.220144 6 C -0.308834 7 H 0.126859 8 H 0.110938 9 H 0.119503 10 C -0.000438 11 C -0.283731 12 C -0.216073 13 C -0.232258 14 C -0.303790 15 C 0.000639 16 H 0.120125 17 H 0.111983 18 H 0.109224 19 H 0.115508 20 H 0.069543 21 H 0.122317 22 H 0.111097 23 H 0.113414 24 H 0.119153 25 H 0.069195 26 H 0.117584 27 H 0.127473 28 H 0.112169 29 H 0.139166 30 H 0.135210 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077876 2 C 0.015643 3 C -0.039390 4 C 0.024180 5 C 0.001891 6 C -0.067014 10 C -0.000438 11 C -0.024440 12 C 0.008079 13 C 0.004439 14 C -0.070698 15 C 0.069834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0463 Z= -0.8122 Tot= 0.8136 N-N= 4.166794126363D+02 E-N=-7.496516544070D+02 KE=-4.355958296147D+01 Exact polarizability: 137.396 1.151 75.408 0.305 -1.774 64.699 Approx polarizability: 101.075 1.046 52.746 0.311 -1.662 47.139 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 --- -146.6847 -1.1393 -0.0171 -0.0121 1.5692 34.8920 Low frequencies --- 43.4853 55.7604 85.4495 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.1120785 5.2930692 9.1187357 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 -- -146.6759 53.7768 83.8335 Red. masses -- 5.4854 2.7093 2.6517 Frc consts -- 0.0695 0.0046 0.0110 IR Inten -- 0.2971 0.1741 0.0133 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.01 -0.07 0.01 0.00 0.07 -0.02 -0.01 -0.02 2 6 0.00 0.12 -0.03 -0.01 0.00 0.08 -0.02 0.00 0.04 3 6 -0.09 0.02 0.04 -0.01 0.00 0.08 -0.06 0.01 0.14 4 6 -0.02 -0.08 0.06 0.10 0.01 -0.14 -0.03 0.01 0.07 5 6 0.08 -0.03 0.04 0.22 0.02 -0.07 0.03 0.10 -0.04 6 6 0.18 0.00 -0.01 0.02 0.00 0.05 0.10 0.05 -0.14 7 1 0.02 -0.15 0.07 -0.04 0.00 -0.27 -0.02 -0.09 0.05 8 1 0.11 -0.09 0.04 0.31 0.03 -0.23 0.05 0.09 -0.07 9 1 0.09 -0.04 -0.08 0.00 -0.12 0.16 0.19 0.20 -0.19 10 6 0.00 0.12 -0.04 -0.01 0.00 0.06 -0.02 0.00 -0.04 11 6 0.08 0.03 0.01 -0.02 0.00 0.01 -0.06 -0.01 -0.14 12 6 0.05 -0.04 0.03 -0.13 -0.01 -0.07 -0.04 -0.09 -0.08 13 6 -0.09 -0.07 0.08 -0.10 0.00 -0.10 0.04 -0.02 0.07 14 6 -0.19 0.00 -0.06 -0.06 -0.01 0.01 0.08 -0.04 0.12 15 6 -0.33 -0.02 -0.09 0.00 0.00 0.04 0.00 0.02 0.03 16 1 0.16 0.06 0.00 -0.03 0.01 0.06 -0.10 -0.06 -0.24 17 1 0.06 0.00 0.02 -0.22 -0.01 -0.01 -0.05 -0.23 -0.07 18 1 -0.03 -0.10 0.13 -0.18 -0.01 -0.14 0.11 -0.08 0.14 19 1 -0.10 0.05 -0.13 -0.12 -0.04 0.06 0.12 -0.17 0.11 20 1 0.22 0.01 -0.07 0.01 -0.02 0.07 -0.08 -0.07 -0.06 21 1 0.21 0.03 0.10 -0.09 0.11 0.04 0.16 -0.09 -0.25 22 1 0.04 0.05 0.03 0.37 0.02 0.08 0.00 0.20 -0.03 23 1 -0.09 -0.13 0.07 0.23 0.02 -0.23 -0.06 0.05 0.13 24 1 -0.18 0.07 0.04 0.03 0.11 0.21 -0.10 0.11 0.21 25 1 -0.21 -0.01 -0.10 0.03 -0.01 0.03 -0.07 0.08 0.06 26 1 -0.27 -0.02 -0.03 -0.03 0.01 0.00 0.13 0.00 0.23 27 1 -0.17 -0.12 0.16 -0.03 0.00 -0.16 0.01 0.11 0.10 28 1 0.10 -0.12 0.05 -0.15 -0.01 -0.15 -0.08 -0.07 -0.16 29 1 0.08 -0.03 0.03 0.05 -0.03 -0.04 -0.06 0.10 -0.17 30 1 -0.12 -0.03 0.06 -0.13 -0.12 0.12 -0.08 -0.09 0.21 4 5 6 A A A Frequencies -- 107.2799 193.0934 215.6974 Red. masses -- 2.1846 2.1363 2.1242 Frc consts -- 0.0148 0.0469 0.0582 IR Inten -- 0.7695 0.4848 1.4987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.11 0.05 0.06 -0.01 -0.03 0.05 2 6 0.02 0.01 0.00 -0.02 0.01 0.03 0.01 -0.03 0.08 3 6 0.06 0.01 -0.11 -0.06 -0.01 0.03 0.11 0.01 -0.06 4 6 0.01 -0.02 0.04 -0.02 -0.05 0.00 0.08 0.03 0.01 5 6 -0.04 -0.01 -0.01 0.03 -0.02 -0.02 0.02 0.01 0.02 6 6 0.13 0.02 -0.10 0.08 0.01 -0.02 0.06 0.00 -0.01 7 1 0.11 -0.03 0.12 -0.02 -0.09 -0.01 0.10 0.06 0.05 8 1 -0.10 -0.05 0.12 0.05 -0.05 -0.01 -0.01 0.01 0.07 9 1 0.27 0.23 -0.16 0.24 0.17 0.00 0.12 0.08 -0.03 10 6 0.02 0.01 0.08 -0.02 0.01 -0.02 0.00 -0.04 0.06 11 6 0.04 -0.01 0.09 -0.02 0.00 -0.04 -0.12 0.03 -0.09 12 6 -0.12 0.00 -0.02 0.15 0.01 0.07 -0.03 0.00 -0.01 13 6 -0.09 -0.01 -0.08 -0.03 -0.09 -0.08 -0.02 0.03 0.10 14 6 -0.03 -0.01 0.07 -0.09 0.02 -0.03 -0.09 0.03 -0.10 15 6 0.01 0.01 0.08 0.08 0.06 0.04 0.00 -0.05 0.01 16 1 0.08 0.05 0.19 -0.03 -0.04 -0.15 -0.27 -0.09 -0.22 17 1 -0.23 0.01 0.06 0.34 0.19 -0.07 0.03 -0.07 -0.05 18 1 -0.21 -0.01 -0.15 -0.19 -0.09 -0.18 0.17 0.03 0.21 19 1 -0.09 -0.10 0.14 -0.19 0.13 0.02 -0.11 0.26 -0.13 20 1 -0.09 0.01 -0.04 -0.13 0.04 0.04 -0.03 -0.07 0.03 21 1 0.27 -0.18 -0.19 0.17 -0.14 -0.14 0.10 -0.08 -0.08 22 1 -0.17 0.00 -0.12 0.01 0.02 -0.02 -0.02 -0.02 -0.03 23 1 -0.09 -0.04 0.10 -0.04 -0.05 0.01 0.06 0.02 0.02 24 1 0.09 -0.13 -0.22 -0.08 0.02 0.06 0.22 -0.13 -0.14 25 1 -0.01 -0.01 0.08 0.11 0.09 0.03 0.05 -0.12 -0.03 26 1 0.03 0.02 0.11 -0.18 -0.03 -0.10 -0.20 -0.06 -0.27 27 1 0.02 -0.02 -0.19 0.06 -0.26 -0.16 -0.18 0.08 0.25 28 1 -0.14 -0.01 -0.13 0.27 -0.05 0.33 -0.04 0.01 0.01 29 1 0.13 -0.12 0.05 -0.11 0.10 0.00 -0.14 0.26 -0.14 30 1 0.11 0.15 -0.19 -0.09 -0.05 0.05 0.15 0.17 -0.16 7 8 9 A A A Frequencies -- 229.7805 281.9528 335.3373 Red. masses -- 1.6337 1.9771 3.2755 Frc consts -- 0.0508 0.0926 0.2170 IR Inten -- 0.3037 0.2839 0.5051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.10 -0.07 -0.03 -0.08 0.07 0.12 2 6 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.11 0.08 0.09 3 6 0.01 0.00 -0.08 0.06 0.01 -0.02 -0.03 0.10 -0.05 4 6 -0.04 -0.08 0.13 0.03 0.05 0.00 0.01 0.02 -0.01 5 6 0.12 0.07 -0.05 -0.01 0.03 0.02 0.07 -0.01 0.07 6 6 -0.06 0.01 0.01 -0.02 -0.02 0.00 0.11 0.02 0.07 7 1 0.19 -0.27 0.26 0.03 0.10 0.01 0.01 0.05 0.00 8 1 0.25 0.12 -0.31 -0.03 0.05 0.04 0.09 -0.05 0.08 9 1 -0.12 -0.13 0.08 -0.11 -0.09 -0.04 0.27 0.19 0.08 10 6 -0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.10 -0.09 -0.11 11 6 -0.01 0.00 0.00 -0.11 0.05 -0.05 -0.04 -0.10 0.04 12 6 0.00 0.00 0.00 0.04 0.07 0.05 0.01 0.03 0.01 13 6 0.00 0.00 0.00 -0.07 0.00 -0.08 0.07 0.04 -0.04 14 6 0.00 0.00 0.00 0.04 -0.06 0.10 0.12 -0.06 -0.05 15 6 0.01 0.00 0.00 -0.07 -0.04 0.01 -0.11 -0.09 -0.14 16 1 -0.01 0.00 -0.01 -0.24 -0.05 -0.18 0.04 -0.02 0.16 17 1 0.01 0.00 0.00 0.20 0.21 -0.07 0.03 0.05 -0.01 18 1 -0.01 0.00 -0.01 -0.26 0.03 -0.21 0.09 0.09 -0.05 19 1 0.00 0.00 0.01 0.06 -0.31 0.13 0.24 -0.25 -0.11 20 1 -0.01 0.01 0.00 0.10 -0.09 -0.03 -0.10 0.08 0.12 21 1 -0.18 0.14 0.01 -0.06 0.06 0.05 0.21 -0.14 -0.06 22 1 0.28 0.23 0.15 -0.01 0.00 0.01 0.07 -0.01 0.07 23 1 -0.30 -0.12 0.31 0.06 0.06 -0.01 -0.01 -0.06 -0.07 24 1 -0.01 -0.15 -0.23 0.12 -0.04 -0.05 0.06 -0.04 -0.14 25 1 0.00 0.01 0.01 -0.10 0.00 0.04 -0.14 -0.09 -0.13 26 1 0.00 0.00 0.01 0.20 0.04 0.26 0.25 0.03 0.09 27 1 0.01 -0.01 -0.01 0.09 -0.09 -0.22 0.07 0.05 -0.04 28 1 0.00 0.00 0.01 0.14 0.04 0.28 -0.02 0.09 0.07 29 1 -0.01 0.00 0.00 -0.20 0.26 -0.04 -0.08 -0.27 0.13 30 1 0.09 0.16 -0.17 0.10 0.08 -0.05 -0.06 0.26 -0.19 10 11 12 A A A Frequencies -- 410.6105 435.4771 449.2689 Red. masses -- 3.1407 3.4514 3.0768 Frc consts -- 0.3120 0.3856 0.3659 IR Inten -- 4.5045 0.3096 2.8204 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.07 0.04 0.02 0.09 -0.03 -0.08 0.11 -0.04 2 6 -0.08 0.02 0.22 0.03 0.06 -0.07 0.05 0.13 0.15 3 6 -0.06 -0.07 -0.07 -0.03 0.03 -0.01 0.01 0.01 0.05 4 6 -0.12 0.02 -0.07 -0.01 -0.02 0.00 0.10 -0.12 0.01 5 6 -0.05 0.05 -0.04 0.01 -0.01 0.00 -0.06 -0.10 -0.13 6 6 -0.01 0.11 -0.01 0.03 0.04 0.03 -0.07 0.04 -0.02 7 1 -0.17 0.05 -0.12 0.01 -0.04 0.01 0.21 -0.25 0.07 8 1 0.00 -0.03 -0.04 0.02 -0.04 0.02 -0.17 -0.09 0.04 9 1 -0.11 0.03 -0.06 0.05 0.03 0.05 -0.08 -0.08 0.10 10 6 -0.06 0.06 0.11 0.03 0.02 0.01 0.07 0.03 0.16 11 6 -0.02 -0.03 0.00 -0.09 0.15 0.08 0.02 0.02 -0.04 12 6 0.01 -0.09 0.02 -0.13 -0.07 0.18 0.03 0.00 -0.02 13 6 0.12 -0.07 -0.05 -0.02 -0.10 0.03 0.04 0.00 -0.04 14 6 0.05 0.05 -0.03 0.03 -0.20 -0.09 0.05 0.00 -0.01 15 6 0.05 0.06 -0.02 0.16 0.01 -0.13 -0.10 -0.07 -0.05 16 1 0.03 -0.05 -0.09 -0.21 0.03 -0.14 -0.12 -0.08 -0.17 17 1 -0.04 -0.15 0.05 -0.25 -0.16 0.26 0.05 0.00 -0.03 18 1 0.02 -0.05 -0.12 0.03 0.09 -0.04 0.00 0.00 -0.06 19 1 0.05 0.12 -0.04 0.06 -0.27 -0.08 0.11 -0.10 -0.04 20 1 0.32 -0.34 0.02 0.13 0.11 0.00 -0.16 0.10 -0.06 21 1 -0.06 0.18 0.05 0.06 0.03 0.06 -0.11 0.12 0.08 22 1 -0.07 0.08 -0.04 0.00 -0.01 -0.01 -0.17 -0.21 -0.26 23 1 -0.06 0.05 -0.10 -0.04 -0.04 0.00 -0.03 -0.09 0.14 24 1 0.11 -0.31 -0.22 -0.12 0.11 0.02 -0.02 0.03 0.06 25 1 0.16 0.07 -0.04 0.25 0.05 -0.15 -0.30 -0.29 -0.05 26 1 -0.05 0.01 -0.02 0.03 -0.17 0.00 0.11 0.04 0.07 27 1 0.20 -0.12 -0.13 -0.02 -0.16 0.04 0.07 -0.01 -0.07 28 1 -0.05 -0.03 -0.03 -0.17 -0.09 0.03 0.04 0.01 -0.01 29 1 0.00 0.01 -0.02 -0.17 0.41 0.05 0.05 0.24 -0.13 30 1 -0.09 0.20 -0.28 -0.05 -0.05 0.05 -0.16 0.00 -0.01 13 14 15 A A A Frequencies -- 463.7607 493.2456 562.5085 Red. masses -- 3.9634 2.7630 2.2338 Frc consts -- 0.5022 0.3961 0.4164 IR Inten -- 0.5148 9.0800 11.4608 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.09 0.10 -0.02 -0.03 0.08 0.11 0.02 0.00 2 6 0.11 0.01 -0.09 0.01 -0.04 0.16 -0.05 0.05 -0.02 3 6 -0.08 -0.14 -0.06 0.04 -0.09 0.02 -0.01 0.10 0.01 4 6 -0.19 -0.02 -0.07 0.03 -0.04 -0.01 0.09 -0.03 0.00 5 6 -0.03 0.07 -0.04 -0.04 0.00 -0.09 -0.02 -0.02 -0.10 6 6 0.05 0.20 0.06 -0.03 0.08 -0.01 0.01 0.09 0.00 7 1 -0.24 -0.02 -0.12 0.04 -0.09 -0.01 0.28 -0.20 0.13 8 1 0.11 -0.09 -0.09 -0.08 -0.03 -0.01 -0.16 -0.06 0.17 9 1 0.08 0.24 0.05 0.00 0.08 0.03 -0.10 -0.09 0.06 10 6 0.12 -0.13 0.07 0.02 0.04 -0.15 -0.06 -0.10 -0.09 11 6 0.00 -0.04 -0.02 0.08 0.07 0.00 -0.08 -0.10 0.01 12 6 0.02 0.08 -0.05 0.02 0.07 -0.03 -0.03 0.01 0.00 13 6 -0.06 0.07 0.01 -0.14 0.03 0.07 -0.01 0.01 0.01 14 6 0.01 -0.06 0.00 -0.05 -0.13 0.00 -0.01 0.01 0.02 15 6 0.00 -0.18 0.09 0.04 0.06 -0.08 0.08 -0.01 0.09 16 1 -0.20 -0.12 -0.01 0.22 0.18 0.16 -0.05 -0.05 0.12 17 1 0.11 0.16 -0.11 0.07 0.16 -0.06 0.04 0.04 -0.05 18 1 0.04 0.06 0.08 0.07 0.03 0.20 -0.01 0.01 0.01 19 1 -0.02 -0.06 0.02 -0.01 -0.35 0.03 -0.08 0.17 0.05 20 1 0.00 0.20 0.11 0.08 -0.20 0.06 0.23 -0.06 0.01 21 1 0.07 0.17 0.05 -0.06 0.08 -0.05 -0.09 0.25 0.13 22 1 -0.01 0.17 0.01 -0.10 -0.05 -0.15 -0.20 -0.16 -0.29 23 1 -0.13 0.04 -0.06 0.02 0.04 0.06 -0.13 -0.06 0.17 24 1 -0.20 -0.06 -0.05 0.15 -0.21 -0.04 -0.05 0.20 0.10 25 1 -0.01 -0.29 0.06 0.15 0.23 -0.06 0.24 0.15 0.08 26 1 0.14 -0.04 -0.11 0.09 -0.03 0.17 -0.06 -0.04 -0.12 27 1 -0.13 0.14 0.08 -0.30 0.12 0.23 0.00 0.03 0.01 28 1 0.08 0.06 0.07 0.12 -0.05 0.03 -0.03 0.05 0.11 29 1 0.02 0.10 -0.08 0.09 -0.16 0.06 -0.11 -0.24 0.08 30 1 -0.04 -0.24 0.04 0.00 0.03 -0.09 -0.10 -0.01 0.06 16 17 18 A A A Frequencies -- 594.0711 691.8546 778.0347 Red. masses -- 2.7029 2.5424 1.4218 Frc consts -- 0.5620 0.7170 0.5071 IR Inten -- 0.2813 12.0194 1.4415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.15 0.00 -0.06 0.10 0.00 0.04 -0.02 2 6 0.03 -0.11 -0.06 -0.05 -0.11 -0.14 0.01 -0.03 -0.04 3 6 0.08 -0.11 0.01 0.02 0.01 -0.05 0.01 -0.07 0.05 4 6 0.04 -0.02 0.00 0.04 0.02 -0.02 0.00 -0.01 0.06 5 6 -0.01 0.03 -0.08 0.01 0.03 -0.03 0.05 0.02 0.00 6 6 0.00 0.11 0.04 0.00 0.05 0.05 0.08 0.03 -0.03 7 1 0.12 -0.11 0.05 0.24 -0.12 0.13 -0.21 0.07 -0.12 8 1 -0.06 -0.03 0.05 -0.05 0.00 0.10 -0.06 -0.05 0.22 9 1 0.08 0.17 0.07 0.09 0.14 0.05 -0.13 -0.29 0.10 10 6 0.01 0.01 -0.14 -0.07 0.11 0.20 -0.02 0.02 0.02 11 6 -0.01 0.08 0.02 -0.02 -0.05 0.01 -0.06 -0.03 0.00 12 6 -0.03 -0.03 0.08 0.01 -0.03 -0.04 -0.04 -0.03 0.00 13 6 0.09 -0.02 -0.01 0.00 -0.01 -0.03 0.01 -0.02 -0.01 14 6 0.00 0.09 0.02 0.01 0.00 -0.05 0.01 0.01 -0.01 15 6 -0.14 0.00 -0.02 -0.02 0.07 -0.07 0.01 0.05 -0.02 16 1 0.01 0.06 -0.06 0.04 -0.04 -0.02 0.03 0.04 0.09 17 1 -0.24 -0.22 0.21 0.17 0.10 -0.13 0.11 0.06 -0.09 18 1 -0.17 0.01 -0.19 0.20 -0.03 0.11 0.09 0.00 0.03 19 1 0.05 0.21 -0.06 0.10 -0.31 -0.04 0.02 -0.02 -0.02 20 1 -0.13 0.07 0.14 0.13 -0.05 0.13 -0.38 0.27 -0.05 21 1 -0.02 0.08 -0.06 0.01 -0.02 -0.08 -0.15 0.32 0.13 22 1 -0.10 -0.04 -0.17 -0.06 -0.07 -0.11 -0.16 0.01 -0.17 23 1 -0.03 0.06 0.13 -0.20 -0.01 0.15 0.23 0.07 -0.08 24 1 0.06 -0.02 0.08 -0.03 0.24 0.16 0.03 -0.25 -0.14 25 1 -0.19 0.04 0.01 0.09 -0.02 -0.12 -0.07 0.00 -0.02 26 1 -0.11 0.04 -0.03 0.13 0.11 0.24 -0.01 0.02 0.05 27 1 0.29 -0.17 -0.21 -0.15 0.08 0.12 -0.04 0.03 0.03 28 1 -0.16 0.02 -0.20 0.08 -0.02 0.19 0.02 0.00 0.21 29 1 -0.11 0.12 0.08 0.09 -0.07 -0.07 0.00 -0.16 0.01 30 1 0.12 -0.20 0.11 0.04 -0.24 0.17 0.17 0.12 -0.03 19 20 21 A A A Frequencies -- 805.3941 824.9321 861.7918 Red. masses -- 1.6991 1.4528 1.3913 Frc consts -- 0.6494 0.5825 0.6088 IR Inten -- 19.7087 7.1985 15.9885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.05 0.00 -0.03 0.01 -0.04 0.00 0.00 2 6 -0.04 -0.03 0.00 0.00 -0.01 0.02 -0.02 -0.02 -0.09 3 6 -0.08 0.06 -0.02 -0.02 0.01 -0.03 -0.05 0.04 0.06 4 6 -0.04 0.05 -0.03 -0.02 0.03 -0.04 0.03 -0.04 0.06 5 6 0.07 0.04 0.01 0.02 0.02 0.02 0.05 -0.01 -0.03 6 6 0.07 -0.04 -0.03 0.02 -0.01 0.01 -0.02 0.04 0.02 7 1 0.07 -0.08 0.04 0.12 -0.05 0.07 -0.19 0.00 -0.15 8 1 -0.12 -0.05 0.38 -0.02 -0.02 0.10 -0.05 0.00 0.11 9 1 -0.13 -0.32 0.08 -0.02 -0.05 0.00 0.12 0.11 0.10 10 6 0.00 -0.01 0.00 0.01 0.05 0.01 -0.01 0.01 0.02 11 6 0.09 0.04 0.01 -0.03 0.10 -0.05 0.02 0.01 0.00 12 6 0.08 0.04 -0.01 -0.06 0.00 -0.02 0.02 0.01 -0.01 13 6 -0.02 0.02 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.02 14 6 -0.01 -0.03 -0.01 0.07 -0.07 0.04 0.00 -0.01 0.02 15 6 0.02 -0.04 0.03 0.04 -0.03 -0.01 0.02 -0.01 -0.01 16 1 -0.02 -0.07 -0.17 0.17 0.25 0.22 0.01 0.00 -0.02 17 1 -0.18 -0.08 0.16 0.16 0.10 -0.16 -0.02 -0.02 0.01 18 1 -0.01 0.01 0.00 -0.10 0.01 -0.05 -0.09 -0.01 -0.02 19 1 -0.04 -0.08 0.03 0.01 0.31 -0.03 -0.02 0.06 0.01 20 1 -0.23 -0.03 0.00 -0.03 -0.04 0.00 0.56 -0.30 0.07 21 1 -0.19 0.22 0.01 -0.02 0.01 0.00 -0.03 -0.02 -0.11 22 1 -0.21 -0.08 -0.25 -0.03 -0.03 -0.03 -0.07 -0.07 -0.14 23 1 -0.22 -0.05 0.04 -0.19 -0.03 0.06 0.26 -0.01 -0.12 24 1 -0.03 0.04 -0.01 0.01 0.09 0.07 -0.08 -0.19 -0.20 25 1 0.02 -0.07 0.02 -0.41 -0.27 0.04 -0.24 -0.19 0.01 26 1 0.07 -0.01 -0.04 -0.18 -0.22 -0.26 -0.03 -0.04 -0.06 27 1 -0.04 -0.03 0.02 0.12 0.01 -0.08 0.03 -0.01 -0.03 28 1 -0.01 0.00 -0.35 0.09 -0.07 0.21 0.01 -0.01 -0.08 29 1 -0.01 0.27 0.00 0.14 -0.23 -0.06 0.03 0.04 -0.02 30 1 -0.08 0.08 -0.04 -0.08 -0.08 0.01 0.15 0.29 -0.07 22 23 24 A A A Frequencies -- 872.5816 886.5695 913.2197 Red. masses -- 1.4444 1.8668 1.5534 Frc consts -- 0.6479 0.8645 0.7633 IR Inten -- 11.5093 18.7367 17.7869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.08 0.07 -0.07 0.07 -0.01 0.00 2 6 0.00 0.00 -0.02 0.03 0.02 0.05 -0.03 -0.03 -0.01 3 6 0.00 0.01 0.00 0.05 -0.09 -0.09 0.01 0.02 0.04 4 6 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.01 -0.02 5 6 0.00 0.00 -0.01 0.05 0.03 0.08 -0.06 -0.03 -0.04 6 6 0.00 -0.01 -0.01 0.05 0.02 -0.03 0.01 0.02 0.03 7 1 -0.04 0.01 -0.02 0.02 0.10 0.08 0.05 -0.03 0.02 8 1 -0.01 0.01 -0.01 0.01 -0.07 0.21 0.07 -0.03 -0.21 9 1 0.00 -0.02 0.01 -0.04 -0.18 0.08 -0.02 0.06 -0.06 10 6 0.00 0.02 0.08 0.01 -0.03 -0.02 -0.04 0.01 0.01 11 6 -0.01 -0.02 -0.06 -0.02 -0.07 -0.02 -0.03 -0.04 -0.05 12 6 0.02 0.05 -0.02 0.01 -0.01 0.03 0.07 0.02 0.04 13 6 0.00 0.05 0.13 -0.03 0.03 0.06 -0.04 0.04 0.05 14 6 -0.01 -0.06 0.00 -0.05 0.06 -0.01 -0.03 0.00 -0.04 15 6 -0.03 -0.03 -0.04 0.03 0.04 -0.05 0.10 0.05 -0.01 16 1 0.02 0.05 0.11 -0.03 -0.06 0.00 0.10 0.02 -0.01 17 1 0.06 -0.16 -0.04 -0.01 -0.12 0.03 -0.09 -0.24 0.12 18 1 -0.45 0.09 -0.20 -0.21 0.03 -0.06 -0.15 0.10 -0.07 19 1 0.15 0.02 -0.14 0.02 -0.13 -0.01 -0.10 -0.20 0.07 20 1 -0.10 0.08 0.01 0.42 -0.35 -0.05 -0.21 0.22 -0.01 21 1 -0.02 0.00 -0.02 -0.08 0.17 0.07 0.10 -0.01 0.13 22 1 -0.01 0.01 -0.02 -0.08 0.07 -0.01 0.10 0.02 0.11 23 1 0.05 0.01 -0.02 -0.07 -0.06 -0.01 -0.02 0.05 0.05 24 1 -0.02 -0.01 -0.02 -0.03 0.16 0.14 0.11 -0.05 0.01 25 1 0.52 0.25 -0.10 -0.22 -0.15 -0.04 -0.44 -0.40 0.01 26 1 -0.07 -0.08 -0.03 0.04 0.13 0.17 0.13 0.07 0.03 27 1 0.32 -0.18 -0.21 0.07 -0.12 -0.04 0.00 -0.21 0.01 28 1 -0.03 0.08 -0.10 -0.05 0.04 -0.04 -0.08 0.08 -0.24 29 1 0.13 -0.17 -0.11 -0.04 -0.10 0.01 -0.09 -0.19 0.06 30 1 0.03 0.03 0.00 -0.05 -0.38 0.13 0.03 0.11 -0.03 25 26 27 A A A Frequencies -- 926.7289 939.9240 943.1326 Red. masses -- 1.9869 1.9157 2.0638 Frc consts -- 1.0054 0.9971 1.0816 IR Inten -- 6.9247 19.9290 7.6667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 0.04 -0.05 -0.02 -0.04 0.07 2 6 -0.04 -0.01 0.00 0.03 0.02 0.00 0.02 0.01 0.00 3 6 0.05 0.05 -0.08 -0.03 -0.05 0.03 0.00 0.10 -0.01 4 6 0.03 -0.09 0.08 -0.01 0.04 -0.03 -0.03 -0.02 0.03 5 6 -0.05 -0.04 0.03 0.05 0.04 0.00 -0.03 -0.04 -0.03 6 6 0.03 0.08 -0.07 -0.03 -0.05 0.03 0.02 -0.01 -0.04 7 1 -0.14 0.30 0.03 0.05 -0.16 -0.03 -0.10 0.12 -0.01 8 1 0.11 -0.07 -0.19 -0.09 0.07 0.18 0.04 -0.06 -0.10 9 1 -0.10 -0.08 -0.03 0.07 0.05 0.02 -0.03 -0.12 0.05 10 6 -0.04 0.02 0.03 0.03 -0.02 0.02 0.04 -0.01 -0.02 11 6 -0.05 0.06 0.00 -0.11 0.10 -0.03 0.01 0.09 -0.07 12 6 0.08 0.08 -0.04 0.06 0.06 -0.02 -0.06 -0.11 0.07 13 6 0.07 -0.05 -0.05 0.10 -0.07 -0.05 -0.03 0.02 0.01 14 6 -0.02 -0.09 0.01 -0.08 0.00 -0.02 0.01 0.12 -0.08 15 6 -0.01 -0.01 0.03 -0.03 -0.04 0.07 -0.01 -0.08 0.08 16 1 0.01 0.12 0.14 0.03 0.26 0.37 0.29 0.23 0.04 17 1 -0.08 -0.07 0.07 0.00 -0.23 0.03 0.11 -0.08 -0.05 18 1 0.18 -0.07 0.05 0.22 -0.07 0.05 0.01 0.12 -0.04 19 1 -0.06 0.00 0.04 -0.07 -0.26 0.06 0.02 -0.25 0.01 20 1 -0.08 -0.17 -0.02 0.17 0.02 0.00 0.00 -0.17 0.03 21 1 -0.10 0.24 0.04 0.05 -0.14 -0.04 -0.11 0.09 -0.06 22 1 -0.01 0.25 0.13 -0.01 -0.16 -0.09 -0.04 0.11 0.00 23 1 0.29 -0.18 -0.24 -0.13 0.09 0.12 0.07 -0.09 -0.12 24 1 -0.11 0.27 0.09 0.02 -0.14 -0.06 -0.10 0.13 -0.01 25 1 -0.02 0.00 0.03 0.14 -0.04 0.02 0.22 -0.17 -0.01 26 1 -0.12 -0.12 -0.02 0.03 0.09 0.22 0.41 0.27 0.06 27 1 -0.06 -0.03 0.06 -0.06 -0.19 0.09 -0.01 -0.13 0.02 28 1 -0.06 0.15 -0.24 -0.11 0.21 -0.13 0.09 -0.21 0.22 29 1 -0.05 -0.08 0.06 0.01 -0.31 0.03 0.12 -0.16 -0.06 30 1 -0.03 -0.19 0.09 0.01 0.04 -0.03 0.02 0.06 0.01 28 29 30 A A A Frequencies -- 948.6640 1000.7652 1025.2718 Red. masses -- 2.2130 1.7508 1.9980 Frc consts -- 1.1735 1.0331 1.2374 IR Inten -- 5.4987 4.0832 7.3504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.02 -0.02 0.07 -0.05 -0.04 0.05 -0.10 2 6 0.01 -0.03 -0.01 -0.04 0.00 0.00 -0.05 -0.08 -0.04 3 6 0.07 0.06 0.07 0.02 -0.08 -0.01 -0.01 -0.01 0.07 4 6 -0.14 0.10 -0.02 0.01 0.03 0.02 0.03 -0.01 -0.06 5 6 -0.08 -0.10 -0.13 0.00 0.00 -0.01 0.00 -0.04 0.10 6 6 0.13 -0.07 0.01 0.02 -0.02 0.01 0.02 0.13 -0.01 7 1 0.01 0.03 0.07 0.02 0.00 0.01 0.20 -0.03 0.12 8 1 0.18 -0.26 -0.30 -0.02 0.04 -0.01 0.15 -0.19 0.01 9 1 0.08 -0.32 0.28 0.06 -0.05 0.10 -0.10 0.08 -0.13 10 6 0.01 -0.01 0.01 -0.07 0.08 0.03 -0.04 -0.02 0.02 11 6 -0.01 0.01 0.03 0.00 -0.01 -0.07 -0.02 0.08 0.04 12 6 0.00 0.02 -0.03 0.03 -0.03 0.07 0.04 -0.03 -0.06 13 6 0.03 -0.02 -0.01 -0.04 0.06 -0.06 -0.04 -0.03 0.02 14 6 -0.01 -0.01 0.02 0.06 -0.07 0.01 0.03 0.06 0.00 15 6 -0.03 0.01 -0.02 -0.05 -0.06 0.05 0.00 -0.06 0.00 16 1 -0.11 -0.02 0.06 0.41 0.08 -0.29 0.06 0.10 0.03 17 1 0.00 0.05 -0.02 -0.08 -0.05 0.11 -0.05 0.08 0.02 18 1 0.02 -0.09 0.03 0.14 0.22 -0.04 -0.13 -0.30 0.09 19 1 0.05 0.05 -0.04 -0.17 0.12 0.14 0.10 0.03 -0.06 20 1 0.29 -0.15 0.05 0.18 0.00 -0.01 -0.02 -0.04 -0.10 21 1 0.01 0.13 0.19 0.05 -0.01 0.08 0.10 0.13 0.24 22 1 0.03 0.13 0.06 0.02 -0.01 0.01 0.09 0.01 0.16 23 1 -0.19 0.20 0.16 0.03 0.14 0.10 -0.15 -0.16 -0.02 24 1 0.16 -0.01 0.06 0.07 -0.05 0.04 0.36 -0.16 0.11 25 1 0.01 0.07 -0.01 0.12 0.18 0.07 0.25 -0.04 -0.06 26 1 -0.14 -0.04 0.08 0.23 -0.10 -0.42 0.11 0.07 -0.02 27 1 0.02 0.05 -0.01 -0.13 0.03 0.06 0.04 0.11 -0.05 28 1 -0.01 0.04 -0.01 -0.01 -0.01 -0.09 0.16 -0.26 -0.15 29 1 0.02 0.05 -0.01 -0.17 -0.13 0.13 -0.07 0.04 0.08 30 1 0.30 0.12 0.12 0.09 -0.12 0.07 -0.11 0.13 -0.11 31 32 33 A A A Frequencies -- 1040.3197 1059.6007 1082.1499 Red. masses -- 1.7049 1.7445 1.1545 Frc consts -- 1.0871 1.1540 0.7966 IR Inten -- 1.5671 3.7489 0.0725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.04 0.04 0.06 -0.01 0.00 0.02 2 6 0.03 -0.04 -0.02 -0.02 -0.01 -0.06 0.03 0.01 -0.01 3 6 0.01 0.05 0.07 -0.08 -0.06 0.00 -0.01 0.01 0.01 4 6 -0.03 -0.01 -0.06 0.12 0.01 0.00 0.00 0.00 -0.02 5 6 0.03 -0.04 0.07 -0.10 0.04 0.02 0.00 0.00 0.02 6 6 -0.03 0.09 -0.02 0.10 -0.04 -0.03 0.00 0.00 -0.02 7 1 0.11 -0.01 0.08 0.11 -0.04 0.01 0.02 -0.07 -0.02 8 1 0.14 -0.26 0.07 -0.12 0.34 -0.20 -0.01 0.03 0.00 9 1 -0.05 0.08 -0.08 -0.17 -0.20 -0.13 -0.10 -0.01 -0.13 10 6 0.04 0.02 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.01 11 6 0.04 -0.05 -0.04 0.04 0.01 0.00 0.01 -0.02 -0.05 12 6 -0.05 0.01 0.06 -0.03 0.01 0.00 -0.03 0.02 0.02 13 6 0.06 0.04 -0.03 0.04 0.01 0.00 0.02 0.02 -0.02 14 6 -0.04 -0.06 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.01 15 6 -0.03 0.02 0.02 -0.01 -0.01 0.03 0.01 0.00 0.03 16 1 -0.02 -0.06 -0.04 -0.09 -0.04 0.03 0.36 0.05 -0.29 17 1 0.10 -0.11 -0.05 0.08 -0.01 -0.07 -0.09 0.18 0.05 18 1 0.18 0.38 -0.12 0.05 0.15 -0.06 0.03 0.02 -0.01 19 1 -0.14 -0.04 0.09 0.02 -0.07 -0.02 0.29 -0.01 -0.25 20 1 -0.07 -0.18 -0.09 0.19 -0.10 0.08 -0.01 -0.10 -0.01 21 1 -0.02 0.06 -0.01 0.07 0.14 0.26 0.03 0.00 0.05 22 1 0.00 0.00 0.05 0.12 0.04 0.18 0.04 -0.06 0.03 23 1 -0.20 -0.25 -0.10 0.10 0.18 0.13 -0.04 -0.03 0.00 24 1 0.18 -0.08 0.04 0.10 -0.12 0.00 -0.08 -0.02 -0.06 25 1 -0.10 0.23 0.09 -0.04 -0.06 0.02 0.10 -0.22 -0.05 26 1 -0.04 -0.05 -0.02 -0.02 0.00 0.05 -0.35 -0.05 0.32 27 1 -0.04 -0.15 0.06 0.03 -0.09 0.00 0.04 0.20 -0.05 28 1 -0.16 0.27 0.21 -0.03 0.07 0.11 -0.03 0.03 0.04 29 1 0.21 0.02 -0.19 0.20 0.12 -0.17 -0.31 -0.09 0.25 30 1 0.02 0.16 -0.04 -0.40 0.06 -0.24 0.08 0.04 0.02 34 35 36 A A A Frequencies -- 1091.3932 1104.1070 1113.3701 Red. masses -- 1.0704 1.8130 1.5825 Frc consts -- 0.7512 1.3022 1.1558 IR Inten -- 4.7707 13.9731 4.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.02 -0.01 0.04 0.03 0.02 -0.08 2 6 0.01 -0.01 -0.02 0.05 0.02 -0.03 -0.09 -0.03 0.03 3 6 0.01 0.00 0.01 0.00 0.01 0.03 0.00 -0.03 -0.04 4 6 -0.01 -0.02 0.02 0.00 -0.02 -0.03 -0.01 0.03 0.06 5 6 -0.01 0.02 -0.01 -0.02 0.02 0.02 0.03 -0.03 -0.03 6 6 -0.02 -0.04 0.01 0.01 -0.02 -0.01 -0.02 0.03 0.03 7 1 0.01 0.18 0.10 0.03 -0.05 -0.01 -0.04 0.10 0.03 8 1 0.05 -0.11 0.02 0.02 -0.02 -0.01 -0.01 -0.01 0.02 9 1 0.19 -0.01 0.25 -0.09 -0.05 -0.09 0.18 0.09 0.21 10 6 0.01 0.00 0.00 0.05 -0.04 0.05 -0.07 -0.01 -0.03 11 6 0.00 -0.01 -0.01 -0.04 -0.04 -0.10 0.06 0.02 -0.02 12 6 -0.01 0.00 0.00 0.04 0.04 0.09 -0.03 0.03 0.00 13 6 0.01 0.01 -0.01 -0.10 -0.06 -0.04 0.02 -0.02 0.01 14 6 -0.02 0.00 0.01 0.11 0.05 0.03 0.00 -0.01 -0.03 15 6 0.01 0.00 0.00 -0.03 0.04 -0.04 0.01 -0.01 0.09 16 1 0.11 0.01 -0.09 -0.20 0.01 0.27 -0.12 -0.03 0.06 17 1 0.00 0.02 0.00 -0.24 0.09 0.24 -0.06 0.21 0.02 18 1 -0.01 -0.03 0.01 0.17 0.25 -0.03 0.14 0.40 -0.14 19 1 0.03 -0.01 -0.03 0.15 0.22 -0.07 0.24 -0.05 -0.19 20 1 0.14 0.26 0.09 0.06 -0.04 0.05 -0.05 0.07 -0.08 21 1 -0.18 -0.01 -0.28 -0.05 0.02 -0.05 0.06 -0.04 0.04 22 1 -0.17 0.27 -0.07 -0.03 0.06 0.02 0.02 -0.06 -0.04 23 1 0.03 -0.06 -0.06 -0.03 -0.01 0.00 0.07 0.05 0.01 24 1 0.39 -0.01 0.21 0.01 -0.04 -0.02 0.10 0.04 0.09 25 1 0.02 -0.06 -0.02 -0.01 0.18 0.00 0.04 -0.18 0.03 26 1 -0.07 -0.01 0.07 -0.21 -0.04 0.09 -0.22 -0.02 0.24 27 1 0.01 0.06 -0.02 -0.24 -0.14 0.15 -0.02 -0.21 0.04 28 1 -0.03 0.06 0.03 0.16 -0.32 -0.27 0.17 -0.27 -0.09 29 1 -0.09 -0.02 0.07 0.03 -0.23 -0.06 0.23 0.12 -0.21 30 1 -0.46 0.04 -0.24 -0.14 0.07 -0.10 0.09 -0.11 0.08 37 38 39 A A A Frequencies -- 1120.9757 1146.2841 1158.1735 Red. masses -- 1.2453 1.1303 1.4594 Frc consts -- 0.9219 0.8751 1.1534 IR Inten -- 3.4959 0.2947 0.2086 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.00 -0.04 -0.03 0.00 0.01 -0.02 2 6 0.02 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.04 0.01 3 6 -0.07 -0.04 0.02 0.00 0.01 -0.03 0.00 0.02 -0.03 4 6 0.03 0.06 -0.01 0.00 0.01 0.02 -0.04 0.00 0.06 5 6 -0.02 -0.06 0.02 -0.01 -0.03 0.04 0.03 -0.01 -0.05 6 6 0.00 0.03 -0.05 0.00 0.05 0.02 0.00 0.02 0.02 7 1 0.16 0.24 0.19 -0.09 -0.27 -0.17 -0.13 0.04 -0.03 8 1 -0.17 0.37 -0.15 0.08 -0.14 0.01 -0.13 0.22 0.00 9 1 0.29 -0.07 0.44 0.18 0.00 0.29 0.00 0.03 -0.01 10 6 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 11 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.06 12 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.02 0.11 13 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 14 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.05 15 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 -0.05 16 1 -0.02 -0.01 0.02 0.02 0.01 0.00 0.03 0.03 0.03 17 1 -0.02 -0.01 0.02 0.00 -0.01 0.01 -0.02 -0.16 0.11 18 1 -0.01 -0.05 0.02 -0.01 -0.05 0.02 -0.02 -0.31 0.14 19 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.10 0.03 20 1 -0.11 -0.10 -0.06 -0.28 -0.34 -0.18 -0.08 -0.05 -0.04 21 1 -0.18 0.11 -0.24 -0.10 0.05 -0.14 0.18 -0.04 0.25 22 1 0.16 -0.21 0.12 0.10 -0.10 0.11 0.08 -0.20 -0.05 23 1 -0.17 -0.28 -0.14 0.15 0.48 0.30 0.03 -0.07 -0.06 24 1 -0.09 -0.10 -0.07 -0.05 0.07 -0.01 0.19 0.08 0.14 25 1 0.00 0.00 -0.01 0.00 0.04 0.00 0.17 -0.17 -0.12 26 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.10 -0.01 0.06 27 1 -0.01 0.02 0.00 0.00 0.04 -0.01 -0.09 0.28 0.00 28 1 -0.01 0.02 -0.01 -0.02 0.02 0.01 -0.18 0.29 0.08 29 1 -0.04 -0.04 0.04 -0.03 -0.02 0.03 0.30 -0.01 -0.27 30 1 0.12 0.03 0.04 -0.25 0.00 -0.13 -0.11 -0.02 -0.04 40 41 42 A A A Frequencies -- 1164.2434 1173.7925 1180.5048 Red. masses -- 1.3126 1.3904 1.3720 Frc consts -- 1.0482 1.1287 1.1266 IR Inten -- 1.0796 1.1824 4.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 2 6 0.03 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.04 0.05 -0.01 0.00 0.00 0.00 0.04 0.02 0.00 4 6 -0.09 -0.03 0.04 0.00 0.00 0.00 -0.03 -0.03 -0.02 5 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.04 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.03 7 1 -0.20 -0.06 -0.09 0.01 0.03 0.02 -0.07 -0.19 -0.11 8 1 -0.23 0.38 0.00 0.00 -0.01 0.00 -0.06 0.11 -0.01 9 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.03 -0.01 10 6 0.03 -0.01 0.03 0.00 -0.01 0.01 -0.01 0.01 -0.01 11 6 -0.02 0.00 0.03 -0.01 -0.02 -0.07 0.04 -0.02 -0.02 12 6 0.00 -0.02 -0.06 -0.02 0.00 0.07 -0.06 0.07 -0.02 13 6 0.02 0.01 0.02 0.11 0.04 0.01 0.04 -0.06 0.04 14 6 -0.01 -0.01 -0.03 -0.09 -0.04 -0.01 0.03 0.04 0.05 15 6 -0.01 0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.05 16 1 0.02 0.00 -0.01 -0.09 0.01 0.13 0.03 -0.02 -0.07 17 1 0.01 0.07 -0.06 -0.26 0.44 0.22 -0.05 0.19 -0.02 18 1 0.01 0.15 -0.07 -0.02 -0.16 0.05 0.05 0.12 -0.03 19 1 -0.01 -0.04 -0.02 -0.27 -0.14 0.17 -0.41 0.00 0.39 20 1 -0.06 -0.16 -0.04 0.00 0.01 0.00 0.06 0.11 0.05 21 1 0.14 -0.03 0.18 0.00 0.00 0.02 -0.11 0.07 -0.11 22 1 0.13 -0.32 -0.04 -0.01 0.02 0.00 0.07 -0.12 0.06 23 1 -0.02 -0.12 -0.10 0.00 -0.01 -0.01 -0.01 0.03 0.02 24 1 0.32 0.08 0.19 -0.03 0.00 -0.01 0.11 0.01 0.04 25 1 -0.17 0.26 0.11 -0.08 0.09 0.02 0.35 -0.42 -0.25 26 1 0.06 0.02 -0.03 0.13 0.04 -0.07 -0.02 -0.01 -0.01 27 1 0.04 -0.13 0.00 0.24 0.39 -0.15 0.00 -0.22 0.07 28 1 0.10 -0.16 -0.04 0.21 -0.36 -0.08 0.01 -0.01 0.02 29 1 -0.23 -0.03 0.20 0.10 -0.09 -0.12 -0.10 0.05 0.06 30 1 -0.20 0.00 -0.09 -0.01 0.00 0.00 0.06 -0.02 0.04 43 44 45 A A A Frequencies -- 1183.2531 1199.5009 1207.4365 Red. masses -- 1.5038 1.8775 1.8525 Frc consts -- 1.2405 1.5916 1.5913 IR Inten -- 2.4622 0.5053 0.4573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.03 0.02 0.04 0.09 2 6 0.03 0.00 -0.02 0.00 -0.03 0.02 0.01 0.08 -0.04 3 6 -0.08 -0.04 -0.01 -0.01 0.02 -0.01 0.00 -0.05 0.00 4 6 0.04 0.08 0.06 0.02 -0.01 0.00 -0.04 0.07 0.05 5 6 0.04 -0.01 -0.09 -0.02 0.02 0.00 0.08 -0.10 0.00 6 6 -0.02 -0.01 0.05 0.02 0.01 0.03 -0.06 0.01 -0.08 7 1 0.10 0.39 0.22 0.00 0.00 -0.02 0.02 0.14 0.11 8 1 0.10 -0.20 0.02 -0.02 0.04 -0.02 0.09 -0.16 0.02 9 1 -0.02 0.06 -0.04 0.07 0.02 0.08 -0.25 -0.04 -0.29 10 6 0.04 -0.01 0.02 0.01 -0.07 0.02 0.00 0.05 -0.04 11 6 0.01 -0.01 -0.01 -0.03 0.06 0.05 -0.02 -0.01 0.03 12 6 -0.04 0.04 -0.03 0.06 -0.13 -0.01 0.04 -0.05 0.00 13 6 0.02 -0.04 0.03 0.00 0.14 -0.06 -0.01 0.04 -0.02 14 6 0.02 0.03 0.02 -0.05 -0.01 0.08 0.01 -0.05 -0.01 15 6 -0.01 0.00 -0.05 0.00 0.00 -0.09 -0.03 0.07 0.05 16 1 0.06 0.00 -0.05 0.01 0.05 0.05 -0.28 -0.07 0.18 17 1 -0.01 0.08 -0.04 0.20 -0.31 -0.11 0.06 -0.16 -0.01 18 1 0.02 0.07 -0.03 0.12 0.42 -0.14 0.02 0.10 -0.03 19 1 -0.22 0.00 0.20 -0.26 0.11 0.22 0.01 -0.01 -0.01 20 1 -0.21 -0.31 -0.13 0.00 0.12 0.01 0.00 -0.14 0.02 21 1 0.25 -0.13 0.32 0.01 0.05 0.07 -0.04 -0.09 -0.22 22 1 -0.10 0.17 -0.12 0.02 0.01 0.02 0.05 -0.19 -0.05 23 1 0.02 -0.03 -0.03 0.00 -0.02 -0.01 0.02 0.14 0.09 24 1 -0.15 -0.01 -0.04 -0.14 0.03 -0.06 0.23 -0.04 0.12 25 1 0.10 -0.02 -0.07 0.13 -0.10 -0.13 0.18 -0.41 -0.13 26 1 -0.01 0.01 0.02 -0.34 -0.05 0.26 0.01 -0.06 -0.12 27 1 -0.01 -0.17 0.05 0.00 0.20 -0.04 0.06 0.23 -0.09 28 1 0.00 0.00 0.02 0.15 -0.25 -0.08 0.06 -0.10 -0.05 29 1 -0.20 -0.02 0.17 0.00 -0.04 0.04 -0.04 -0.04 0.04 30 1 -0.18 0.05 -0.11 -0.01 0.01 -0.01 -0.08 -0.01 -0.05 46 47 48 A A A Frequencies -- 1214.1706 1243.7178 1245.1823 Red. masses -- 1.4676 1.4861 1.5182 Frc consts -- 1.2747 1.3544 1.3869 IR Inten -- 0.8430 4.5625 3.2157 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.02 -0.01 -0.03 0.02 0.02 0.04 2 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.02 0.01 -0.01 3 6 0.04 0.02 0.03 0.08 0.01 0.05 -0.04 -0.01 -0.02 4 6 0.01 -0.07 -0.06 -0.04 -0.07 -0.03 0.02 0.05 0.01 5 6 -0.04 0.09 0.00 -0.02 0.08 -0.03 0.02 -0.05 0.02 6 6 -0.01 -0.06 0.05 0.05 -0.02 0.06 -0.04 0.01 -0.04 7 1 0.01 -0.14 -0.08 0.06 0.43 0.23 -0.03 -0.24 -0.12 8 1 -0.08 0.13 0.01 0.03 -0.07 0.03 -0.02 0.06 -0.03 9 1 0.15 0.00 0.23 -0.02 0.05 -0.08 -0.05 -0.10 0.06 10 6 -0.01 0.04 -0.03 -0.01 0.02 -0.02 0.01 -0.01 -0.01 11 6 -0.01 -0.02 0.01 -0.04 0.00 0.03 -0.07 0.01 0.04 12 6 0.02 -0.01 0.00 0.02 -0.04 -0.02 0.04 -0.07 -0.03 13 6 -0.01 0.00 0.00 0.01 0.04 -0.01 0.03 0.08 -0.02 14 6 0.01 -0.03 -0.01 -0.02 -0.02 0.04 -0.04 -0.01 0.07 15 6 -0.03 0.05 0.05 0.00 0.01 0.01 0.02 -0.01 -0.05 16 1 -0.18 -0.05 0.11 0.02 -0.03 -0.12 0.11 -0.01 -0.21 17 1 0.02 -0.07 0.00 -0.13 0.24 0.08 -0.22 0.39 0.13 18 1 0.01 0.03 -0.01 0.00 -0.03 0.02 -0.02 -0.06 0.03 19 1 0.03 -0.03 -0.02 0.11 0.08 -0.08 0.09 0.19 -0.07 20 1 -0.26 -0.47 -0.20 -0.06 -0.10 -0.06 -0.06 -0.06 -0.01 21 1 0.09 -0.08 0.15 -0.10 0.06 -0.10 0.10 -0.12 0.00 22 1 -0.20 0.37 -0.05 0.20 -0.42 0.00 -0.15 0.28 -0.03 23 1 -0.05 -0.18 -0.12 0.01 0.07 0.05 -0.01 -0.04 -0.03 24 1 0.10 -0.07 -0.02 -0.22 -0.06 -0.16 0.13 0.03 0.10 25 1 0.16 -0.29 -0.09 0.11 -0.16 -0.07 0.02 -0.06 -0.05 26 1 0.04 -0.04 -0.11 0.11 0.01 -0.08 0.12 0.04 0.03 27 1 0.04 0.12 -0.05 -0.06 -0.24 0.07 -0.13 -0.44 0.16 28 1 0.02 -0.03 -0.02 -0.03 0.06 0.01 -0.05 0.07 0.02 29 1 -0.02 -0.01 0.02 0.16 -0.07 -0.12 0.23 -0.11 -0.17 30 1 0.10 -0.01 0.06 -0.21 -0.03 -0.06 0.09 0.04 0.00 49 50 51 A A A Frequencies -- 1262.1318 1268.1193 1271.7369 Red. masses -- 1.4016 1.1413 1.2431 Frc consts -- 1.3155 1.0814 1.1846 IR Inten -- 3.4054 28.1923 5.0159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.04 -0.01 0.00 -0.01 0.02 0.02 0.01 2 6 0.02 -0.07 0.04 0.01 0.00 0.01 -0.02 0.03 -0.02 3 6 0.00 0.01 -0.01 -0.04 -0.04 -0.02 -0.04 0.03 -0.01 4 6 0.01 0.02 0.01 0.02 0.01 0.02 0.02 0.00 0.02 5 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 6 6 0.00 0.04 -0.02 0.02 -0.07 0.02 0.01 -0.04 0.02 7 1 -0.04 -0.08 -0.06 -0.06 -0.05 -0.06 -0.04 0.03 -0.02 8 1 -0.03 0.02 0.03 0.03 -0.06 0.00 0.08 -0.05 -0.08 9 1 0.08 -0.02 0.13 0.25 0.46 -0.24 0.04 0.17 -0.16 10 6 0.03 0.05 -0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 11 6 0.04 -0.02 -0.05 -0.01 0.00 0.00 0.03 -0.02 -0.04 12 6 -0.02 -0.02 0.01 0.01 -0.01 -0.01 -0.03 -0.01 0.03 13 6 0.02 0.02 -0.03 0.00 0.01 0.00 0.03 0.02 -0.03 14 6 -0.06 -0.04 0.06 0.00 0.00 0.00 -0.04 -0.02 0.04 15 6 -0.02 0.04 0.01 -0.01 0.01 0.01 0.03 -0.02 -0.04 16 1 -0.28 -0.04 0.27 -0.05 -0.03 -0.03 0.09 0.13 0.29 17 1 0.04 -0.01 -0.04 -0.05 0.04 0.03 0.14 0.00 -0.10 18 1 0.00 -0.03 -0.01 0.02 -0.01 0.02 -0.10 -0.07 -0.04 19 1 0.22 0.20 -0.20 0.03 -0.05 -0.01 0.04 0.26 -0.08 20 1 0.14 0.26 0.09 -0.02 -0.05 -0.02 -0.09 -0.12 -0.05 21 1 0.12 0.01 0.18 -0.36 0.42 0.16 -0.19 0.14 -0.06 22 1 0.03 0.06 0.05 0.03 -0.05 0.02 -0.04 -0.08 -0.05 23 1 -0.03 -0.03 -0.01 -0.04 -0.05 0.00 -0.01 -0.01 0.02 24 1 -0.26 0.14 -0.02 0.02 0.26 0.28 0.30 -0.28 -0.12 25 1 0.13 -0.19 -0.08 0.02 -0.02 -0.01 -0.02 0.03 -0.01 26 1 0.36 0.07 -0.16 -0.02 -0.03 -0.06 0.20 0.10 0.12 27 1 -0.09 -0.11 0.08 0.01 -0.04 -0.01 -0.15 -0.09 0.14 28 1 -0.01 -0.02 0.01 -0.01 0.02 0.03 -0.02 -0.05 -0.11 29 1 -0.26 0.00 0.21 0.01 -0.08 0.02 -0.17 0.29 0.05 30 1 -0.11 0.11 -0.13 0.20 0.27 -0.14 0.03 -0.29 0.25 52 53 54 A A A Frequencies -- 1273.2746 1284.1359 1285.2117 Red. masses -- 1.2399 1.3363 1.1616 Frc consts -- 1.1843 1.2983 1.1305 IR Inten -- 4.8407 34.2949 36.1921 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.02 -0.03 0.01 0.00 0.02 2 6 -0.01 0.03 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 3 6 -0.02 -0.07 -0.01 -0.06 0.04 -0.03 0.03 -0.01 0.02 4 6 0.00 -0.03 0.00 0.04 0.04 0.05 -0.07 0.01 -0.02 5 6 -0.04 0.05 -0.03 -0.05 0.01 -0.08 0.02 -0.03 -0.02 6 6 0.03 0.02 0.06 0.04 0.01 0.05 -0.02 -0.01 -0.03 7 1 0.07 -0.02 0.07 -0.05 -0.15 -0.09 0.30 -0.15 0.23 8 1 -0.04 -0.10 0.13 -0.12 -0.21 0.32 -0.18 0.06 0.23 9 1 -0.23 -0.25 0.01 -0.09 -0.05 -0.06 0.08 0.10 -0.01 10 6 -0.01 -0.01 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 11 6 0.02 -0.01 -0.02 0.01 0.02 0.00 -0.01 -0.02 0.00 12 6 -0.02 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.04 13 6 0.02 0.00 -0.01 -0.02 0.02 0.00 -0.03 0.02 0.00 14 6 -0.02 -0.01 0.01 0.00 0.01 0.02 0.01 0.00 -0.01 15 6 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 16 1 0.05 0.06 0.11 -0.18 -0.10 -0.08 0.12 0.09 0.12 17 1 0.07 -0.04 -0.05 -0.04 0.04 0.02 0.25 0.24 -0.17 18 1 -0.06 -0.02 -0.04 0.18 -0.03 0.13 0.16 -0.05 0.13 19 1 -0.01 0.15 -0.02 0.07 -0.17 -0.01 -0.03 -0.01 0.02 20 1 -0.07 -0.11 -0.06 0.01 0.02 0.00 0.00 0.00 0.01 21 1 0.06 -0.22 -0.33 -0.05 -0.02 -0.17 -0.03 0.08 0.11 22 1 0.17 -0.06 0.12 0.33 0.08 0.31 0.11 0.18 0.15 23 1 0.11 -0.03 -0.10 0.02 -0.17 -0.14 0.29 0.10 -0.19 24 1 0.06 0.30 0.36 0.23 -0.20 -0.09 -0.12 0.01 -0.04 25 1 -0.01 0.02 0.00 0.04 -0.03 -0.02 -0.01 0.01 0.01 26 1 0.11 0.06 0.09 -0.08 -0.07 -0.17 -0.04 -0.01 0.03 27 1 -0.07 0.01 0.07 0.14 -0.12 -0.13 0.14 -0.11 -0.13 28 1 0.01 -0.04 -0.04 -0.02 0.04 0.04 -0.17 0.06 -0.34 29 1 -0.06 0.13 0.01 -0.02 -0.21 0.08 -0.02 0.18 -0.05 30 1 0.32 0.34 -0.14 0.00 -0.23 0.19 -0.07 0.02 -0.05 55 56 57 A A A Frequencies -- 1286.2438 1289.3674 1293.2460 Red. masses -- 1.1042 1.1365 1.1267 Frc consts -- 1.0763 1.1132 1.1103 IR Inten -- 14.3238 0.3574 27.1210 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 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.01 4 6 0.04 -0.01 0.00 -0.03 0.01 0.00 0.04 -0.01 0.00 5 6 -0.01 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.04 6 6 0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 7 1 -0.20 0.14 -0.15 0.15 -0.09 0.11 -0.27 0.19 -0.21 8 1 0.14 0.00 -0.22 -0.04 0.01 0.06 -0.15 -0.06 0.28 9 1 -0.05 -0.08 0.03 0.04 0.07 -0.03 0.02 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 0.01 0.02 0.00 0.02 0.05 0.02 -0.03 -0.01 0.02 12 6 -0.02 -0.01 0.05 -0.02 0.04 0.02 0.01 -0.02 0.02 13 6 -0.04 0.00 0.00 0.02 -0.05 0.00 0.03 -0.03 0.01 14 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 0.02 0.00 -0.03 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 16 1 -0.10 -0.07 -0.10 -0.23 -0.21 -0.38 0.07 0.02 -0.02 17 1 0.29 0.21 -0.20 0.11 -0.08 -0.06 0.18 0.20 -0.11 18 1 0.29 -0.05 0.22 -0.10 0.04 -0.10 -0.29 0.06 -0.22 19 1 -0.04 0.10 0.00 -0.09 0.38 -0.03 -0.04 -0.03 0.03 20 1 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.02 0.01 0.01 21 1 0.04 -0.07 -0.05 -0.05 0.05 0.02 0.01 0.01 0.03 22 1 -0.14 -0.14 -0.16 0.04 0.04 0.04 0.19 0.17 0.21 23 1 -0.21 -0.04 0.16 0.16 0.04 -0.11 -0.32 -0.08 0.21 24 1 0.03 0.05 0.06 0.02 -0.05 -0.04 -0.04 0.01 -0.02 25 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.01 0.00 26 1 0.05 0.04 0.08 0.26 0.16 0.28 -0.02 0.00 0.02 27 1 0.25 -0.13 -0.24 -0.08 0.17 0.07 -0.21 0.20 0.21 28 1 -0.17 0.05 -0.36 0.02 -0.06 -0.08 -0.13 0.05 -0.28 29 1 0.02 -0.15 0.05 0.12 -0.45 0.07 0.06 0.04 -0.06 30 1 0.06 0.05 -0.01 -0.02 -0.05 0.03 -0.04 0.02 -0.03 58 59 60 A A A Frequencies -- 1295.3092 1302.3600 1320.1586 Red. masses -- 1.1479 1.6359 1.5524 Frc consts -- 1.1347 1.6348 1.5940 IR Inten -- 33.8275 5.2868 23.1616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.04 0.04 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 0.01 -0.01 3 6 0.02 0.00 0.01 0.03 -0.01 0.02 0.03 -0.02 0.01 4 6 0.02 -0.01 -0.01 -0.01 -0.07 -0.05 0.00 0.06 0.03 5 6 0.01 -0.02 -0.02 0.04 -0.03 0.00 -0.01 -0.02 -0.01 6 6 -0.01 0.00 -0.02 -0.04 -0.01 -0.04 0.02 0.00 0.03 7 1 -0.13 0.13 -0.09 -0.08 0.31 0.01 -0.04 -0.15 -0.09 8 1 -0.12 -0.02 0.20 -0.19 0.11 0.22 0.02 0.01 -0.06 9 1 0.03 0.04 -0.01 0.03 0.04 -0.01 -0.04 0.02 -0.06 10 6 0.00 0.00 0.00 -0.04 -0.02 0.02 0.00 -0.05 0.00 11 6 -0.02 -0.03 0.00 0.06 0.03 -0.02 -0.07 -0.04 0.06 12 6 0.02 0.02 -0.04 -0.06 0.06 0.02 -0.03 0.10 0.01 13 6 -0.05 -0.01 0.02 0.02 0.05 -0.05 0.01 -0.07 -0.01 14 6 0.00 -0.05 -0.04 -0.04 0.03 0.07 -0.07 0.01 0.08 15 6 0.00 0.01 0.01 0.04 -0.04 -0.05 0.00 0.05 -0.03 16 1 0.15 0.08 0.08 -0.14 -0.10 -0.12 0.36 0.06 -0.22 17 1 -0.22 -0.14 0.15 0.07 -0.29 -0.06 0.16 -0.24 -0.10 18 1 0.25 0.06 0.14 0.11 -0.21 0.16 0.17 0.16 -0.01 19 1 -0.13 0.40 -0.01 0.13 -0.17 -0.04 0.21 -0.06 -0.14 20 1 0.01 0.00 0.01 -0.06 -0.07 -0.02 -0.03 -0.03 -0.02 21 1 -0.01 0.03 0.04 0.00 0.00 0.03 -0.05 0.01 -0.07 22 1 0.13 0.13 0.15 0.07 0.22 0.12 -0.04 0.01 -0.02 23 1 -0.17 -0.01 0.13 -0.14 0.18 0.27 -0.07 -0.18 -0.11 24 1 -0.04 0.00 -0.02 0.01 0.02 0.04 -0.11 0.01 -0.05 25 1 -0.01 -0.01 0.00 -0.06 0.07 0.02 0.04 -0.08 -0.06 26 1 0.21 0.14 0.32 -0.09 -0.06 -0.16 0.25 0.02 -0.32 27 1 0.24 -0.03 -0.25 -0.01 -0.26 0.00 0.07 0.12 -0.09 28 1 0.08 0.03 0.24 0.18 -0.25 0.07 0.16 -0.27 -0.18 29 1 0.00 0.18 -0.08 -0.02 -0.17 0.10 0.19 0.12 -0.19 30 1 -0.02 0.01 -0.02 0.08 0.05 0.00 -0.13 0.00 -0.07 61 62 63 A A A Frequencies -- 1329.4095 1334.9535 1343.9303 Red. masses -- 1.5840 1.5873 2.6434 Frc consts -- 1.6494 1.6666 2.8130 IR Inten -- 10.8205 13.9294 1.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.01 0.00 0.03 -0.04 -0.07 -0.13 -0.08 2 6 -0.01 -0.03 0.00 -0.02 -0.03 0.01 0.03 0.06 0.00 3 6 0.10 -0.03 0.03 0.02 0.00 0.01 -0.05 0.01 -0.01 4 6 0.00 0.09 0.04 -0.02 0.01 -0.02 -0.01 -0.03 -0.03 5 6 -0.01 -0.03 -0.02 0.04 -0.10 -0.01 0.03 -0.08 0.00 6 6 0.02 -0.01 0.05 0.06 0.02 0.12 0.06 0.07 0.11 7 1 -0.09 -0.24 -0.16 0.00 0.06 0.00 0.04 0.14 0.08 8 1 0.02 0.01 -0.07 -0.20 0.40 -0.09 -0.19 0.40 -0.09 9 1 -0.11 0.01 -0.14 -0.21 0.05 -0.29 -0.08 0.04 -0.11 10 6 -0.04 0.05 -0.01 -0.01 0.02 0.00 0.04 -0.10 0.01 11 6 0.02 -0.02 0.00 0.03 0.02 -0.02 -0.02 0.00 0.01 12 6 -0.03 0.02 0.02 0.03 -0.04 -0.02 -0.03 0.03 0.02 13 6 0.02 0.08 -0.02 -0.02 -0.06 0.02 0.02 0.07 -0.02 14 6 0.05 -0.02 -0.05 -0.04 0.04 0.04 0.08 -0.08 -0.09 15 6 0.00 -0.05 0.03 0.03 -0.05 -0.03 -0.10 0.17 0.08 16 1 -0.07 -0.03 0.03 -0.14 -0.01 0.09 0.19 0.04 -0.11 17 1 0.04 -0.13 -0.03 -0.08 0.16 0.05 0.05 -0.10 -0.04 18 1 -0.11 -0.33 0.11 0.08 0.28 -0.09 -0.16 -0.37 0.10 19 1 -0.14 0.05 0.10 0.06 -0.02 -0.04 -0.09 0.06 0.04 20 1 -0.03 -0.09 -0.05 -0.07 -0.07 -0.07 0.07 0.09 0.02 21 1 -0.11 0.00 -0.21 -0.18 0.01 -0.33 -0.03 0.04 -0.05 22 1 -0.04 0.02 -0.02 -0.18 0.32 -0.05 -0.15 0.27 -0.05 23 1 -0.14 -0.31 -0.17 -0.04 0.08 0.09 0.04 0.19 0.13 24 1 -0.30 0.04 -0.11 -0.10 0.01 -0.04 0.17 -0.04 0.05 25 1 -0.01 0.02 0.04 0.00 0.05 0.01 0.10 -0.13 -0.05 26 1 -0.19 -0.02 0.24 0.06 0.03 -0.05 -0.02 -0.05 0.00 27 1 -0.07 -0.24 0.08 0.05 0.18 -0.06 -0.07 -0.21 0.08 28 1 0.11 -0.17 0.00 -0.13 0.22 0.06 0.09 -0.15 -0.03 29 1 -0.01 0.02 0.01 -0.07 -0.04 0.07 0.06 0.01 -0.05 30 1 -0.29 0.01 -0.16 -0.05 0.01 -0.03 0.15 -0.01 0.09 64 65 66 A A A Frequencies -- 1362.7241 1368.3975 1846.5979 Red. masses -- 4.4791 5.2697 11.4257 Frc consts -- 4.9007 5.8138 22.9550 IR Inten -- 11.0927 6.9065 1.9199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.03 -0.11 -0.32 -0.01 0.01 0.03 0.00 2 6 0.14 -0.05 0.04 0.00 0.40 -0.12 0.67 -0.08 0.05 3 6 -0.12 0.08 -0.05 0.13 -0.14 0.07 -0.09 0.07 -0.03 4 6 -0.01 -0.06 -0.03 -0.01 0.04 0.01 -0.01 0.00 -0.01 5 6 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 0.03 0.02 0.04 0.03 0.06 0.03 0.00 -0.01 0.00 7 1 0.06 0.15 0.11 -0.07 -0.15 -0.11 0.00 0.01 0.01 8 1 -0.07 0.14 -0.02 -0.02 0.09 -0.06 0.00 0.00 0.00 9 1 -0.03 0.00 -0.03 0.14 0.02 0.17 0.00 0.00 -0.01 10 6 0.06 0.34 -0.12 -0.12 0.07 -0.01 -0.67 -0.10 0.04 11 6 -0.16 -0.17 0.10 0.04 0.02 -0.02 0.09 0.07 -0.02 12 6 -0.02 0.08 0.02 0.02 -0.03 -0.01 0.01 0.00 -0.01 13 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 14 6 -0.01 0.03 0.01 -0.04 0.03 0.03 0.00 -0.01 -0.01 15 6 0.06 -0.21 0.01 0.08 -0.13 -0.02 -0.01 0.03 0.01 16 1 -0.01 -0.08 0.00 -0.19 -0.04 0.09 -0.02 0.01 0.02 17 1 0.12 -0.19 -0.07 -0.04 0.06 0.03 0.00 0.00 0.00 18 1 0.03 -0.03 0.03 0.05 0.12 -0.03 0.00 0.00 0.00 19 1 -0.05 0.00 0.04 0.03 -0.01 -0.03 0.00 0.00 0.00 20 1 0.03 0.05 0.02 -0.02 0.05 0.07 0.03 -0.05 -0.03 21 1 0.01 0.03 0.03 0.16 0.08 0.39 -0.01 -0.01 -0.01 22 1 -0.04 0.08 -0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 23 1 0.13 0.26 0.12 -0.17 -0.30 -0.14 0.00 0.04 -0.01 24 1 0.20 -0.01 0.06 0.24 -0.10 0.08 0.02 0.02 0.03 25 1 0.05 0.00 0.04 0.00 0.03 0.04 -0.03 -0.05 -0.04 26 1 -0.15 0.02 0.24 -0.03 0.03 0.09 0.01 -0.01 -0.01 27 1 0.00 -0.03 0.00 0.02 0.06 -0.03 0.00 0.00 0.00 28 1 0.20 -0.38 -0.25 -0.05 0.10 0.05 0.01 0.04 0.02 29 1 0.07 0.10 -0.13 -0.03 -0.01 0.03 0.05 0.09 -0.12 30 1 0.15 0.01 0.10 0.04 -0.04 0.00 -0.03 0.05 -0.09 67 68 69 A A A Frequencies -- 2656.8795 2664.9617 2666.3546 Red. masses -- 1.0792 1.0778 1.0795 Frc consts -- 4.4883 4.5100 4.5220 IR Inten -- 7.5926 1.2699 16.4347 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 0.00 -0.02 -0.02 0.00 0.05 4 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 0.02 -0.04 5 6 0.03 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 6 6 -0.06 0.00 0.04 -0.01 0.00 0.01 -0.02 0.00 0.01 7 1 0.06 0.02 -0.06 0.16 0.05 -0.16 -0.30 -0.10 0.31 8 1 -0.18 -0.11 -0.13 -0.12 -0.07 -0.08 0.00 0.00 0.00 9 1 0.40 -0.38 -0.31 0.08 -0.07 -0.06 0.12 -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 0.00 0.01 0.00 0.00 0.01 12 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 13 6 0.00 0.00 -0.01 0.01 0.01 0.04 0.00 0.01 0.02 14 6 0.02 -0.01 0.02 -0.03 0.02 -0.03 -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 0.00 0.00 -0.03 0.08 -0.02 -0.02 0.05 -0.02 17 1 -0.02 0.00 -0.03 0.15 0.00 0.22 0.10 0.00 0.15 18 1 -0.04 0.04 0.06 0.16 -0.13 -0.24 0.08 -0.06 -0.12 19 1 -0.19 -0.06 -0.25 0.28 0.09 0.36 0.08 0.02 0.10 20 1 -0.02 -0.02 0.06 -0.01 -0.01 0.02 -0.01 -0.01 0.03 21 1 0.33 0.35 -0.17 0.10 0.11 -0.05 0.10 0.11 -0.05 22 1 -0.20 -0.07 0.24 -0.13 -0.05 0.15 0.03 0.01 -0.04 23 1 -0.03 0.03 -0.03 -0.10 0.10 -0.11 0.21 -0.21 0.23 24 1 -0.01 -0.02 0.02 -0.07 -0.13 0.13 0.16 0.33 -0.31 25 1 0.01 -0.01 0.03 -0.02 0.02 -0.06 0.00 0.00 -0.02 26 1 -0.06 0.17 -0.04 0.10 -0.30 0.07 0.03 -0.08 0.02 27 1 0.09 0.00 0.09 -0.29 -0.01 -0.29 -0.14 0.00 -0.14 28 1 -0.02 -0.01 0.01 0.16 0.12 -0.06 0.11 0.08 -0.04 29 1 0.00 0.00 0.00 -0.07 -0.03 -0.09 -0.05 -0.02 -0.06 30 1 -0.01 0.02 0.02 -0.06 0.11 0.13 0.15 -0.28 -0.33 70 71 72 A A A Frequencies -- 2669.7157 2678.3910 2679.4362 Red. masses -- 1.0811 1.0863 1.0866 Frc consts -- 4.5398 4.5916 4.5963 IR Inten -- 13.7359 8.1921 11.1638 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 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 5 6 -0.01 -0.01 0.00 0.04 0.02 -0.01 0.03 0.02 -0.01 6 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.02 7 1 0.02 0.00 -0.02 0.10 0.03 -0.10 0.13 0.04 -0.13 8 1 0.08 0.05 0.06 -0.28 -0.17 -0.19 -0.23 -0.14 -0.16 9 1 -0.04 0.04 0.03 -0.15 0.14 0.12 -0.17 0.16 0.13 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 -0.02 0.01 -0.02 12 6 -0.05 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.01 0.03 14 6 0.03 -0.02 0.03 -0.01 0.01 -0.01 0.02 -0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.10 0.26 -0.08 -0.11 0.27 -0.08 0.10 -0.26 0.08 17 1 0.27 0.00 0.41 0.01 0.00 0.01 0.02 0.00 0.04 18 1 0.02 -0.02 -0.03 -0.18 0.15 0.27 0.16 -0.13 -0.24 19 1 -0.25 -0.08 -0.32 0.10 0.03 0.13 -0.17 -0.06 -0.21 20 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.04 21 1 -0.07 -0.07 0.04 -0.07 -0.08 0.04 -0.12 -0.14 0.07 22 1 0.08 0.03 -0.09 -0.24 -0.09 0.30 -0.20 -0.08 0.25 23 1 -0.02 0.02 -0.02 -0.05 0.05 -0.06 -0.08 0.08 -0.09 24 1 -0.03 -0.06 0.06 0.08 0.15 -0.14 0.08 0.15 -0.14 25 1 0.02 -0.02 0.06 -0.01 0.01 -0.02 0.01 -0.01 0.05 26 1 -0.10 0.29 -0.07 0.04 -0.13 0.03 -0.08 0.24 -0.06 27 1 -0.03 0.00 -0.03 0.24 0.01 0.23 -0.21 -0.01 -0.20 28 1 0.33 0.24 -0.12 0.02 0.02 -0.01 0.03 0.02 -0.01 29 1 -0.23 -0.10 -0.28 -0.21 -0.09 -0.25 0.19 0.09 0.23 30 1 -0.03 0.05 0.06 0.08 -0.15 -0.17 0.08 -0.15 -0.18 73 74 75 A A A Frequencies -- 2686.2817 2686.8079 2734.9716 Red. masses -- 1.0897 1.0899 1.0491 Frc consts -- 4.6328 4.6357 4.6235 IR Inten -- 53.7042 79.6576 57.5801 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 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.02 -0.02 0.00 0.03 0.00 0.00 0.00 4 6 0.00 0.02 -0.03 0.00 -0.03 0.04 0.00 0.00 0.00 5 6 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.05 0.00 7 1 -0.16 -0.05 0.16 0.25 0.08 -0.26 -0.02 -0.01 0.03 8 1 -0.16 -0.10 -0.10 0.24 0.15 0.16 0.06 0.03 0.04 9 1 -0.07 0.06 0.05 0.09 -0.08 -0.07 -0.37 0.30 0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.02 0.03 0.02 -0.01 0.02 0.00 0.00 0.00 12 6 0.04 0.02 0.01 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 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.12 0.32 -0.10 -0.09 0.22 -0.07 -0.01 0.02 -0.01 17 1 -0.17 0.00 -0.27 -0.11 0.00 -0.18 -0.01 0.00 -0.02 18 1 0.16 -0.14 -0.25 0.09 -0.08 -0.14 0.00 0.00 0.00 19 1 -0.07 -0.03 -0.09 -0.02 -0.01 -0.03 0.12 0.02 0.15 20 1 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.03 21 1 -0.04 -0.05 0.02 0.04 0.04 -0.02 0.49 0.46 -0.26 22 1 -0.10 -0.03 0.12 0.14 0.05 -0.18 0.00 0.00 -0.01 23 1 0.15 -0.16 0.18 -0.24 0.25 -0.28 -0.02 0.03 -0.03 24 1 -0.06 -0.11 0.10 0.09 0.19 -0.17 0.02 0.03 -0.03 25 1 0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 26 1 -0.04 0.13 -0.03 -0.01 0.04 -0.01 -0.11 0.30 -0.09 27 1 -0.17 0.00 -0.16 -0.10 0.00 -0.09 0.02 0.00 0.02 28 1 -0.33 -0.23 0.12 -0.22 -0.16 0.08 0.03 0.02 -0.01 29 1 -0.20 -0.09 -0.25 -0.14 -0.07 -0.17 0.01 0.00 0.01 30 1 -0.06 0.12 0.14 0.11 -0.20 -0.24 -0.01 0.02 0.03 76 77 78 A A A Frequencies -- 2740.5014 2741.2558 2742.0396 Red. masses -- 1.0484 1.0453 1.0452 Frc consts -- 4.6391 4.6281 4.6302 IR Inten -- 52.8881 27.1974 24.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 5 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.04 6 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 7 1 -0.02 -0.01 0.03 -0.07 -0.03 0.09 0.20 0.08 -0.23 8 1 -0.16 -0.09 -0.09 -0.12 -0.07 -0.07 0.43 0.26 0.25 9 1 0.14 -0.11 -0.10 -0.06 0.05 0.04 0.01 -0.01 -0.01 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 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.00 0.00 -0.01 13 6 0.01 -0.01 0.00 0.03 0.00 -0.01 0.02 -0.01 0.00 14 6 0.00 -0.04 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 15 6 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.02 0.03 -0.01 0.04 -0.09 0.03 0.00 0.01 0.00 17 1 0.03 0.00 0.03 0.28 0.02 0.39 0.07 0.01 0.10 18 1 -0.11 0.10 0.19 -0.18 0.16 0.31 -0.10 0.09 0.18 19 1 0.28 0.05 0.34 -0.10 -0.02 -0.13 0.05 0.01 0.06 20 1 -0.06 -0.06 0.22 0.01 0.01 -0.04 -0.01 -0.01 0.03 21 1 -0.15 -0.14 0.08 0.07 0.07 -0.04 -0.04 -0.04 0.02 22 1 0.11 0.04 -0.11 0.09 0.04 -0.10 -0.33 -0.13 0.35 23 1 -0.03 0.04 -0.04 -0.07 0.08 -0.10 0.20 -0.23 0.26 24 1 0.00 0.00 0.00 0.02 0.04 -0.04 0.03 0.06 -0.06 25 1 -0.06 0.06 -0.25 0.03 -0.03 0.10 0.00 0.00 0.00 26 1 -0.22 0.58 -0.17 0.06 -0.16 0.05 -0.04 0.11 -0.03 27 1 -0.11 -0.01 -0.13 -0.23 -0.02 -0.26 -0.13 -0.01 -0.15 28 1 -0.05 -0.03 0.01 -0.44 -0.30 0.12 -0.11 -0.08 0.03 29 1 0.02 0.01 0.03 -0.02 0.00 -0.02 0.01 0.01 0.02 30 1 0.00 0.00 0.00 -0.02 0.04 0.05 -0.02 0.04 0.05 79 80 81 A A A Frequencies -- 2743.8024 2744.3252 2746.0444 Red. masses -- 1.0476 1.0510 1.0547 Frc consts -- 4.6469 4.6635 4.6861 IR Inten -- 13.1917 34.2955 14.9668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 4 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.05 -0.01 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.07 0.03 -0.09 -0.11 -0.05 0.13 -0.36 -0.14 0.41 8 1 -0.04 -0.02 -0.02 0.02 0.01 0.01 0.26 0.15 0.14 9 1 -0.04 0.03 0.03 0.01 -0.01 -0.01 0.03 -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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 0.00 -0.01 13 6 0.02 -0.01 0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 14 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.07 0.15 -0.05 -0.07 0.16 -0.06 0.00 -0.01 0.00 17 1 -0.07 0.00 -0.09 -0.25 -0.01 -0.35 0.05 0.00 0.07 18 1 -0.10 0.10 0.19 -0.17 0.16 0.32 0.02 -0.02 -0.04 19 1 -0.04 -0.01 -0.05 -0.07 -0.02 -0.08 0.05 0.01 0.06 20 1 -0.01 -0.01 0.02 0.03 0.03 -0.11 0.02 0.02 -0.08 21 1 0.05 0.05 -0.03 -0.01 -0.01 0.00 -0.06 -0.06 0.03 22 1 0.05 0.02 -0.05 -0.03 -0.01 0.03 -0.27 -0.10 0.30 23 1 0.08 -0.09 0.11 -0.10 0.11 -0.13 -0.24 0.28 -0.33 24 1 -0.22 -0.38 0.42 0.09 0.16 -0.17 -0.09 -0.16 0.17 25 1 0.02 -0.02 0.08 0.02 -0.02 0.09 0.00 0.00 0.00 26 1 0.02 -0.05 0.02 0.03 -0.07 0.02 -0.03 0.07 -0.02 27 1 -0.17 -0.01 -0.19 -0.32 -0.02 -0.35 0.05 0.00 0.05 28 1 0.08 0.05 -0.02 0.31 0.21 -0.08 -0.06 -0.04 0.02 29 1 0.08 0.03 0.10 0.07 0.02 0.08 0.00 0.00 0.01 30 1 0.21 -0.33 -0.46 -0.09 0.14 0.19 0.07 -0.10 -0.14 82 83 84 A A A Frequencies -- 2747.7159 2749.8739 2757.0212 Red. masses -- 1.0507 1.0706 1.0726 Frc consts -- 4.6739 4.7698 4.8035 IR Inten -- 32.6909 57.9837 65.1378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.01 -0.06 0.01 0.01 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.05 -0.02 0.06 -0.01 -0.01 0.02 8 1 -0.01 -0.01 -0.01 0.05 0.03 0.03 -0.01 -0.01 -0.01 9 1 0.01 -0.01 -0.01 -0.11 0.09 0.08 0.02 -0.01 -0.01 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.01 15 6 0.00 0.00 0.01 0.01 0.00 0.03 -0.01 0.02 -0.06 16 1 -0.26 0.58 -0.22 -0.02 0.05 -0.02 -0.02 0.05 -0.02 17 1 0.12 0.01 0.17 -0.02 0.00 -0.02 0.01 0.00 0.01 18 1 0.05 -0.04 -0.08 0.00 0.00 0.00 0.02 -0.02 -0.03 19 1 -0.01 0.00 -0.01 -0.14 -0.03 -0.18 0.10 0.03 0.13 20 1 0.02 0.03 -0.10 -0.20 -0.21 0.79 -0.10 -0.10 0.40 21 1 -0.01 -0.01 0.00 0.04 0.03 -0.02 -0.04 -0.04 0.02 22 1 0.01 0.00 -0.01 -0.05 -0.02 0.06 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.03 0.04 -0.05 -0.01 0.01 -0.02 24 1 0.03 0.05 -0.06 0.01 0.01 -0.01 0.01 0.02 -0.02 25 1 -0.02 0.02 -0.07 -0.08 0.08 -0.33 0.21 -0.21 0.82 26 1 0.01 -0.03 0.01 0.07 -0.19 0.06 -0.03 0.06 -0.02 27 1 0.09 0.00 0.10 -0.02 0.00 -0.02 0.05 0.00 0.05 28 1 -0.09 -0.06 0.02 0.02 0.01 -0.01 0.00 0.00 0.00 29 1 0.40 0.14 0.49 0.03 0.01 0.03 0.04 0.02 0.05 30 1 -0.03 0.04 0.06 -0.01 0.02 0.03 -0.01 0.02 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 -- 1073.513112619.942483026.00230 X 1.00000 -0.00033 -0.00006 Y 0.00033 0.99999 -0.00520 Z 0.00006 0.00520 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08068 0.03306 0.02862 Rotational constants (GHZ): 1.68115 0.68885 0.59641 1 imaginary frequencies ignored. Zero-point vibrational energy 663391.6 (Joules/Mol) 158.55441 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.37 120.62 154.35 277.82 310.34 (Kelvin) 330.60 405.67 482.47 590.78 626.55 646.40 667.25 709.67 809.32 854.73 995.42 1119.42 1158.78 1186.89 1239.92 1255.45 1275.57 1313.92 1333.35 1352.34 1356.96 1364.91 1439.88 1475.14 1496.79 1524.53 1556.97 1570.27 1588.56 1601.89 1612.83 1649.25 1666.35 1675.08 1688.82 1698.48 1702.44 1725.81 1737.23 1746.92 1789.43 1791.54 1815.92 1824.54 1829.74 1831.96 1847.58 1849.13 1850.62 1855.11 1860.69 1863.66 1873.80 1899.41 1912.72 1920.70 1933.61 1960.65 1968.82 2656.84 3822.65 3834.28 3836.28 3841.12 3853.60 3855.11 3864.96 3865.71 3935.01 3942.97 3944.05 3945.18 3947.71 3948.47 3950.94 3953.35 3956.45 3966.73 Zero-point correction= 0.252673 (Hartree/Particle) Thermal correction to Energy= 0.263332 Thermal correction to Enthalpy= 0.264276 Thermal correction to Gibbs Free Energy= 0.216356 Sum of electronic and zero-point Energies= 0.313467 Sum of electronic and thermal Energies= 0.324127 Sum of electronic and thermal Enthalpies= 0.325071 Sum of electronic and thermal Free Energies= 0.277150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.243 43.859 100.857 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.521 Vibrational 163.466 37.897 29.177 Vibration 1 0.596 1.976 4.673 Vibration 2 0.601 1.960 3.799 Vibration 3 0.606 1.943 3.318 Vibration 4 0.635 1.849 2.198 Vibration 5 0.645 1.817 1.995 Vibration 6 0.652 1.796 1.881 Vibration 7 0.681 1.707 1.522 Vibration 8 0.716 1.605 1.234 Vibration 9 0.775 1.447 0.924 Vibration 10 0.796 1.393 0.841 Vibration 11 0.808 1.363 0.798 Vibration 12 0.821 1.330 0.755 Vibration 13 0.849 1.265 0.675 Vibration 14 0.918 1.112 0.519 Vibration 15 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.304419D-99 -99.516528 -229.145275 Total V=0 0.506432D+17 16.704521 38.463581 Vib (Bot) 0.359209-113 -113.444653 -261.215966 Vib (Bot) 1 0.384263D+01 0.584629 1.346157 Vib (Bot) 2 0.245508D+01 0.390066 0.898161 Vib (Bot) 3 0.191022D+01 0.281084 0.647221 Vib (Bot) 4 0.103532D+01 0.015075 0.034711 Vib (Bot) 5 0.918683D+00 -0.036834 -0.084815 Vib (Bot) 6 0.857241D+00 -0.066897 -0.154036 Vib (Bot) 7 0.681189D+00 -0.166732 -0.383915 Vib (Bot) 8 0.555350D+00 -0.255433 -0.588157 Vib (Bot) 9 0.430679D+00 -0.365846 -0.842392 Vib (Bot) 10 0.398395D+00 -0.399686 -0.920312 Vib (Bot) 11 0.381929D+00 -0.418017 -0.962519 Vib (Bot) 12 0.365615D+00 -0.436975 -1.006173 Vib (Bot) 13 0.335200D+00 -0.474696 -1.093029 Vib (Bot) 14 0.275627D+00 -0.559678 -1.288707 Vib (Bot) 15 0.252881D+00 -0.597083 -1.374835 Vib (V=0) 0.597581D+03 2.776396 6.392889 Vib (V=0) 1 0.437502D+01 0.640980 1.475912 Vib (V=0) 2 0.300548D+01 0.477914 1.100438 Vib (V=0) 3 0.247458D+01 0.393501 0.906070 Vib (V=0) 4 0.164973D+01 0.217414 0.500614 Vib (V=0) 5 0.154593D+01 0.189191 0.435628 Vib (V=0) 6 0.149240D+01 0.173886 0.400387 Vib (V=0) 7 0.134500D+01 0.128721 0.296391 Vib (V=0) 8 0.124727D+01 0.095961 0.220958 Vib (V=0) 9 0.115991D+01 0.064425 0.148345 Vib (V=0) 10 0.113931D+01 0.056642 0.130424 Vib (V=0) 11 0.112918D+01 0.052764 0.121494 Vib (V=0) 12 0.111941D+01 0.048991 0.112806 Vib (V=0) 13 0.110196D+01 0.042167 0.097093 Vib (V=0) 14 0.107094D+01 0.029764 0.068535 Vib (V=0) 15 0.106031D+01 0.025433 0.058563 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.104431D+07 6.018831 13.858870 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062762350 -0.011679930 0.023808361 2 6 0.000206023 0.000052117 -0.000085455 3 6 0.000000357 0.000007130 -0.000009990 4 6 -0.000001518 -0.000014597 0.000011082 5 6 0.000003676 0.000015861 0.000003845 6 6 0.000019388 -0.000009765 -0.000015947 7 1 -0.000003432 -0.000003777 -0.000006543 8 1 0.000000622 0.000009295 -0.000002259 9 1 -0.000008820 0.000003682 0.000005586 10 6 -0.000194563 -0.000057487 0.000066220 11 6 -0.000006975 0.000009093 0.000006894 12 6 -0.000002218 0.000001463 -0.000003350 13 6 -0.000000438 0.000000693 -0.000004484 14 6 0.000018749 0.000042435 -0.000021526 15 6 0.062749050 0.011650351 -0.023765643 16 1 -0.000002688 -0.000005895 0.000004483 17 1 0.000004954 0.000000484 0.000000019 18 1 0.000000686 -0.000001960 0.000006201 19 1 -0.000005732 -0.000008108 -0.000006614 20 1 -0.000003991 0.000005405 0.000006274 21 1 -0.000002823 0.000009017 0.000005623 22 1 -0.000001921 0.000002070 -0.000003566 23 1 0.000000459 -0.000005437 0.000001142 24 1 -0.000000496 -0.000002547 0.000017280 25 1 -0.000005563 -0.000003112 -0.000006782 26 1 -0.000006887 -0.000014915 -0.000000082 27 1 -0.000000400 -0.000002482 -0.000001500 28 1 -0.000003796 -0.000000057 -0.000000525 29 1 0.000006337 0.000002978 -0.000005512 30 1 0.000004311 -0.000002005 -0.000003231 ------------------------------------------------------------------- Cartesian Forces: Max 0.062762350 RMS 0.010154613 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061805026 RMS 0.004808950 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 --- 0.00070 0.00229 0.00272 0.00315 0.00624 Eigenvalues --- 0.00822 0.00989 0.01368 0.01861 0.02366 Eigenvalues --- 0.02562 0.02774 0.03063 0.03066 0.03091 Eigenvalues --- 0.03118 0.03240 0.03409 0.03433 0.03480 Eigenvalues --- 0.03503 0.03781 0.04081 0.04475 0.04505 Eigenvalues --- 0.04687 0.05846 0.06011 0.06201 0.06660 Eigenvalues --- 0.06695 0.06777 0.06863 0.07176 0.07195 Eigenvalues --- 0.07267 0.07368 0.07601 0.07677 0.08306 Eigenvalues --- 0.09036 0.09434 0.09553 0.09575 0.09937 Eigenvalues --- 0.12666 0.13026 0.13714 0.14590 0.15849 Eigenvalues --- 0.16478 0.17025 0.24247 0.24522 0.24611 Eigenvalues --- 0.24678 0.25237 0.25382 0.25401 0.25408 Eigenvalues --- 0.25439 0.25457 0.25470 0.25572 0.26196 Eigenvalues --- 0.26305 0.26766 0.26959 0.27486 0.27511 Eigenvalues --- 0.30321 0.31598 0.33274 0.34708 0.34745 Eigenvalues --- 0.35089 0.36217 0.37735 0.39239 0.41466 Eigenvalues --- 0.45964 0.469051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 76.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044355 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83450 -0.00214 0.00000 0.00004 0.00004 2.83454 R2 2.82757 -0.00023 0.00000 0.00002 0.00002 2.82759 R3 3.96842 -0.06181 0.00000 0.00000 0.00000 3.96842 R4 2.03775 -0.00001 0.00000 -0.00001 -0.00001 2.03774 R5 2.80549 -0.00053 0.00000 0.00001 0.00001 2.80550 R6 2.53827 -0.00610 0.00000 0.00000 0.00000 2.53827 R7 2.92156 0.00019 0.00000 -0.00002 -0.00002 2.92154 R8 2.09319 0.00002 0.00000 0.00007 0.00007 2.09326 R9 2.09269 0.00000 0.00000 -0.00002 -0.00002 2.09267 R10 2.91062 0.00057 0.00000 -0.00006 -0.00006 2.91055 R11 2.09109 0.00000 0.00000 0.00003 0.00003 2.09113 R12 2.08681 0.00000 0.00000 -0.00001 -0.00001 2.08680 R13 2.92371 0.00049 0.00000 0.00003 0.00003 2.92374 R14 2.08682 0.00000 0.00000 -0.00001 -0.00001 2.08681 R15 2.09237 0.00000 0.00000 -0.00001 -0.00001 2.09235 R16 2.09671 0.00000 0.00000 0.00002 0.00002 2.09672 R17 2.09192 -0.00001 0.00000 -0.00006 -0.00006 2.09187 R18 2.80402 -0.00079 0.00000 0.00002 0.00002 2.80404 R19 2.83553 -0.00214 0.00000 -0.00004 -0.00004 2.83549 R20 2.92303 0.00009 0.00000 -0.00001 -0.00001 2.92302 R21 2.08898 0.00000 0.00000 -0.00001 -0.00001 2.08897 R22 2.09396 0.00000 0.00000 -0.00001 -0.00001 2.09395 R23 2.91062 0.00052 0.00000 0.00000 0.00000 2.91062 R24 2.09241 0.00000 0.00000 0.00002 0.00002 2.09243 R25 2.08779 0.00000 0.00000 0.00001 0.00001 2.08780 R26 2.92306 0.00078 0.00000 0.00001 0.00001 2.92306 R27 2.08830 0.00001 0.00000 0.00003 0.00003 2.08833 R28 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 R29 2.82610 -0.00015 0.00000 -0.00013 -0.00013 2.82597 R30 2.09741 -0.00001 0.00000 -0.00003 -0.00003 2.09737 R31 2.08737 0.00002 0.00000 0.00008 0.00008 2.08745 R32 2.03521 0.00001 0.00000 0.00006 0.00006 2.03526 A1 1.99384 -0.00116 0.00000 0.00001 0.00001 1.99385 A2 2.07712 0.00037 0.00000 -0.00011 -0.00011 2.07702 A3 2.06595 0.00037 0.00000 0.00004 0.00004 2.06599 A4 2.08356 0.00344 0.00000 0.00007 0.00007 2.08363 A5 1.82516 -0.01013 0.00000 -0.00006 -0.00006 1.82510 A6 2.35712 0.00674 0.00000 -0.00002 -0.00002 2.35709 A7 1.89984 -0.00169 0.00000 -0.00005 -0.00005 1.89979 A8 1.92653 0.00072 0.00000 -0.00007 -0.00007 1.92646 A9 1.93644 0.00032 0.00000 0.00007 0.00007 1.93651 A10 1.92624 0.00029 0.00000 -0.00005 -0.00005 1.92619 A11 1.92347 0.00066 0.00000 -0.00001 -0.00001 1.92347 A12 1.85128 -0.00023 0.00000 0.00011 0.00011 1.85139 A13 1.95606 -0.00054 0.00000 -0.00004 -0.00004 1.95602 A14 1.90894 0.00010 0.00000 -0.00004 -0.00004 1.90891 A15 1.91498 0.00023 0.00000 0.00006 0.00006 1.91504 A16 1.90725 0.00035 0.00000 -0.00002 -0.00002 1.90723 A17 1.91671 -0.00003 0.00000 0.00000 0.00000 1.91670 A18 1.85724 -0.00008 0.00000 0.00005 0.00005 1.85729 A19 1.96839 0.00109 0.00000 -0.00001 -0.00001 1.96838 A20 1.91560 -0.00016 0.00000 -0.00007 -0.00007 1.91553 A21 1.90197 -0.00050 0.00000 0.00002 0.00002 1.90198 A22 1.91229 -0.00028 0.00000 0.00003 0.00003 1.91232 A23 1.90426 -0.00037 0.00000 -0.00001 -0.00001 1.90425 A24 1.85800 0.00017 0.00000 0.00005 0.00005 1.85805 A25 1.93582 -0.00029 0.00000 -0.00001 -0.00001 1.93581 A26 1.92610 0.00028 0.00000 -0.00011 -0.00011 1.92599 A27 1.92562 -0.00010 0.00000 0.00002 0.00002 1.92564 A28 1.90952 -0.00018 0.00000 -0.00003 -0.00003 1.90950 A29 1.91845 0.00035 0.00000 0.00000 0.00000 1.91845 A30 1.84628 -0.00003 0.00000 0.00014 0.00014 1.84642 A31 2.36905 0.00691 0.00000 0.00002 0.00002 2.36906 A32 1.82639 -0.00978 0.00000 0.00006 0.00006 1.82646 A33 2.06543 0.00295 0.00000 -0.00003 -0.00003 2.06539 A34 1.87709 -0.00149 0.00000 0.00002 0.00002 1.87711 A35 1.95441 0.00099 0.00000 0.00003 0.00003 1.95444 A36 1.92664 -0.00009 0.00000 -0.00007 -0.00007 1.92657 A37 1.92534 0.00017 0.00000 -0.00009 -0.00009 1.92525 A38 1.92399 0.00067 0.00000 0.00011 0.00011 1.92410 A39 1.85700 -0.00021 0.00000 0.00001 0.00001 1.85700 A40 1.97107 0.00039 0.00000 0.00012 0.00012 1.97119 A41 1.89959 0.00009 0.00000 -0.00006 -0.00006 1.89953 A42 1.91169 -0.00033 0.00000 -0.00002 -0.00002 1.91167 A43 1.90685 -0.00061 0.00000 -0.00003 -0.00003 1.90682 A44 1.91299 0.00038 0.00000 -0.00005 -0.00005 1.91294 A45 1.85819 0.00006 0.00000 0.00003 0.00003 1.85823 A46 1.97009 -0.00036 0.00000 0.00008 0.00008 1.97017 A47 1.91096 0.00000 0.00000 -0.00006 -0.00006 1.91090 A48 1.90945 0.00021 0.00000 0.00002 0.00002 1.90946 A49 1.91007 -0.00008 0.00000 0.00000 0.00000 1.91007 A50 1.90344 0.00029 0.00000 -0.00004 -0.00004 1.90340 A51 1.85635 -0.00005 0.00000 0.00001 0.00001 1.85636 A52 1.88999 0.00007 0.00000 -0.00001 -0.00001 1.88998 A53 1.91773 -0.00031 0.00000 0.00009 0.00009 1.91782 A54 1.92419 0.00026 0.00000 -0.00010 -0.00010 1.92409 A55 1.92598 0.00010 0.00000 0.00009 0.00009 1.92607 A56 1.95225 -0.00014 0.00000 0.00005 0.00005 1.95229 A57 1.85380 0.00001 0.00000 -0.00011 -0.00011 1.85369 A58 1.96319 -0.00097 0.00000 0.00010 0.00010 1.96328 A59 2.08689 0.00028 0.00000 -0.00003 -0.00003 2.08686 A60 2.07527 0.00026 0.00000 -0.00005 -0.00005 2.07522 D1 0.97563 -0.00017 0.00000 -0.00019 -0.00019 0.97544 D2 -1.99605 -0.00103 0.00000 -0.00009 -0.00009 -1.99614 D3 -1.60275 0.00046 0.00000 -0.00012 -0.00012 -1.60287 D4 1.70875 -0.00039 0.00000 -0.00002 -0.00002 1.70873 D5 -0.41410 0.00072 0.00000 -0.00033 -0.00033 -0.41442 D6 1.70498 0.00048 0.00000 -0.00044 -0.00044 1.70453 D7 -2.54413 0.00055 0.00000 -0.00033 -0.00033 -2.54446 D8 2.16813 0.00010 0.00000 -0.00045 -0.00045 2.16768 D9 -1.99598 -0.00014 0.00000 -0.00057 -0.00057 -1.99655 D10 0.03809 -0.00008 0.00000 -0.00045 -0.00045 0.03764 D11 -0.40913 0.00027 0.00000 0.00066 0.00066 -0.40848 D12 -2.52579 0.00055 0.00000 0.00079 0.00079 -2.52500 D13 1.71034 0.00019 0.00000 0.00066 0.00066 1.71099 D14 2.49868 -0.00077 0.00000 0.00052 0.00052 2.49920 D15 0.38202 -0.00050 0.00000 0.00066 0.00066 0.38267 D16 -1.66504 -0.00086 0.00000 0.00052 0.00052 -1.66452 D17 2.90460 0.00002 0.00000 0.00015 0.00015 2.90475 D18 0.00406 -0.00002 0.00000 -0.00009 -0.00009 0.00396 D19 -0.02688 -0.00002 0.00000 0.00026 0.00026 -0.02662 D20 -2.92742 -0.00005 0.00000 0.00002 0.00002 -2.92740 D21 -0.57946 -0.00037 0.00000 -0.00063 -0.00063 -0.58010 D22 1.53847 -0.00021 0.00000 -0.00071 -0.00071 1.53776 D23 -2.71362 -0.00013 0.00000 -0.00064 -0.00064 -2.71426 D24 1.53738 -0.00038 0.00000 -0.00078 -0.00078 1.53659 D25 -2.62787 -0.00023 0.00000 -0.00086 -0.00086 -2.62874 D26 -0.59678 -0.00014 0.00000 -0.00079 -0.00079 -0.59757 D27 -2.70683 -0.00009 0.00000 -0.00068 -0.00068 -2.70751 D28 -0.58889 0.00006 0.00000 -0.00076 -0.00076 -0.58966 D29 1.44220 0.00015 0.00000 -0.00069 -0.00069 1.44151 D30 1.10076 -0.00014 0.00000 0.00017 0.00017 1.10094 D31 -3.04502 0.00014 0.00000 0.00016 0.00016 -3.04486 D32 -1.01665 -0.00003 0.00000 0.00019 0.00019 -1.01647 D33 -1.01814 -0.00015 0.00000 0.00026 0.00026 -1.01788 D34 1.11926 0.00013 0.00000 0.00025 0.00025 1.11951 D35 -3.13556 -0.00004 0.00000 0.00027 0.00027 -3.13529 D36 -3.04925 -0.00023 0.00000 0.00021 0.00021 -3.04903 D37 -0.91184 0.00005 0.00000 0.00020 0.00020 -0.91165 D38 1.11652 -0.00013 0.00000 0.00023 0.00023 1.11675 D39 -0.54165 0.00036 0.00000 0.00034 0.00034 -0.54131 D40 -2.67043 0.00033 0.00000 0.00051 0.00051 -2.66993 D41 1.59257 0.00027 0.00000 0.00036 0.00036 1.59292 D42 -2.68091 0.00002 0.00000 0.00041 0.00041 -2.68050 D43 1.47349 -0.00002 0.00000 0.00058 0.00058 1.47407 D44 -0.54669 -0.00007 0.00000 0.00043 0.00043 -0.54626 D45 1.57446 0.00018 0.00000 0.00034 0.00034 1.57481 D46 -0.55432 0.00015 0.00000 0.00051 0.00051 -0.55381 D47 -2.57451 0.00009 0.00000 0.00036 0.00036 -2.57415 D48 -1.99091 0.00081 0.00000 -0.00039 -0.00039 -1.99130 D49 0.12708 0.00065 0.00000 -0.00047 -0.00047 0.12660 D50 2.19260 0.00097 0.00000 -0.00049 -0.00049 2.19211 D51 0.88516 -0.00027 0.00000 -0.00012 -0.00012 0.88504 D52 3.00314 -0.00044 0.00000 -0.00020 -0.00020 3.00294 D53 -1.21452 -0.00012 0.00000 -0.00022 -0.00022 -1.21474 D54 1.98734 0.00116 0.00000 0.00012 0.00012 1.98746 D55 -1.73463 0.00052 0.00000 0.00013 0.00013 -1.73450 D56 -0.96380 0.00008 0.00000 -0.00007 -0.00007 -0.96387 D57 1.59742 -0.00057 0.00000 -0.00006 -0.00006 1.59736 D58 -0.86394 0.00105 0.00000 0.00025 0.00025 -0.86370 D59 1.25686 0.00059 0.00000 0.00024 0.00024 1.25710 D60 -3.00125 0.00054 0.00000 0.00024 0.00024 -3.00101 D61 -3.00002 0.00068 0.00000 0.00025 0.00025 -2.99976 D62 -0.87921 0.00023 0.00000 0.00025 0.00025 -0.87896 D63 1.14586 0.00017 0.00000 0.00025 0.00025 1.14611 D64 1.23741 0.00043 0.00000 0.00024 0.00024 1.23764 D65 -2.92498 -0.00003 0.00000 0.00024 0.00024 -2.92474 D66 -0.89990 -0.00009 0.00000 0.00023 0.00023 -0.89967 D67 0.96112 0.00030 0.00000 -0.00031 -0.00031 0.96082 D68 3.09349 -0.00004 0.00000 -0.00030 -0.00030 3.09319 D69 -1.16167 0.00002 0.00000 -0.00032 -0.00032 -1.16198 D70 -1.15557 0.00036 0.00000 -0.00029 -0.00029 -1.15586 D71 0.97680 0.00002 0.00000 -0.00028 -0.00028 0.97652 D72 3.00483 0.00008 0.00000 -0.00030 -0.00030 3.00453 D73 3.09770 0.00043 0.00000 -0.00029 -0.00029 3.09742 D74 -1.05312 0.00008 0.00000 -0.00028 -0.00028 -1.05339 D75 0.97491 0.00014 0.00000 -0.00030 -0.00030 0.97462 D76 -0.95554 -0.00025 0.00000 0.00022 0.00022 -0.95533 D77 1.14922 -0.00027 0.00000 0.00038 0.00038 1.14960 D78 -3.09655 -0.00029 0.00000 0.00024 0.00024 -3.09631 D79 -3.08841 0.00005 0.00000 0.00024 0.00024 -3.08817 D80 -0.98364 0.00003 0.00000 0.00040 0.00040 -0.98324 D81 1.05377 0.00001 0.00000 0.00026 0.00026 1.05403 D82 1.17064 -0.00001 0.00000 0.00026 0.00026 1.17090 D83 -3.00778 -0.00002 0.00000 0.00042 0.00042 -3.00736 D84 -0.97037 -0.00004 0.00000 0.00028 0.00028 -0.97009 D85 0.91981 -0.00079 0.00000 0.00002 0.00002 0.91983 D86 -1.64564 -0.00016 0.00000 0.00000 0.00000 -1.64565 D87 -1.17982 -0.00052 0.00000 -0.00014 -0.00014 -1.17996 D88 2.53791 0.00012 0.00000 -0.00016 -0.00016 2.53775 D89 3.04366 -0.00050 0.00000 -0.00009 -0.00009 3.04356 D90 0.47820 0.00013 0.00000 -0.00011 -0.00011 0.47809 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:44:50 2017.