Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8468. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cycloh exane\reactant_extension_minimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.93423 -1.35456 0.05968 C -4.41912 -1.35456 0.05968 C -3.86719 0.05652 0.05968 C -4.48441 0.86109 1.22032 C -5.86441 0.86169 1.21987 C -6.48478 -0.5489 1.21856 H -2.74859 0.02253 0.12239 H -4.04657 -1.90019 0.96624 H -4.04383 -1.90442 -0.84223 H -6.30691 -0.92153 -0.9057 H -6.30982 -2.40878 0.12318 H -6.23627 1.40829 0.31355 H -6.21877 -1.05463 2.18387 H -7.60332 -0.51384 1.15362 H -4.13581 0.56215 -0.90487 C -3.97298 0.26411 2.54458 C -2.42963 0.21863 2.48852 C -4.4661 0.98227 3.58894 C -1.88236 -0.28466 3.80865 H -2.0537 1.25888 2.30168 H -2.05417 -0.42997 1.65487 C -3.94761 0.51947 4.96881 H -5.585 0.91559 3.59581 C -2.43256 0.51347 4.97288 H -0.76353 -0.21641 3.80191 H -2.15335 -1.36566 3.9366 H -4.32266 1.16831 5.80241 H -4.3247 -0.52045 5.15546 H -2.06134 0.07678 5.93626 H -2.05524 1.56819 4.91327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,10) 1.1218 estimate D2E/DX2 ! ! R4 R(1,11) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,8) 1.1218 estimate D2E/DX2 ! ! R7 R(2,9) 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.5412 estimate D2E/DX2 ! ! R9 R(3,7) 1.1209 estimate D2E/DX2 ! ! R10 R(3,15) 1.1217 estimate D2E/DX2 ! ! R11 R(4,5) 1.38 estimate D2E/DX2 ! ! R12 R(4,16) 1.54 estimate D2E/DX2 ! ! R13 R(5,6) 1.541 estimate D2E/DX2 ! ! R14 R(5,12) 1.1218 estimate D2E/DX2 ! ! R15 R(6,13) 1.1218 estimate D2E/DX2 ! ! R16 R(6,14) 1.121 estimate D2E/DX2 ! ! R17 R(16,17) 1.545 estimate D2E/DX2 ! ! R18 R(16,18) 1.36 estimate D2E/DX2 ! ! R19 R(17,19) 1.5151 estimate D2E/DX2 ! ! R20 R(17,20) 1.1218 estimate D2E/DX2 ! ! R21 R(17,21) 1.121 estimate D2E/DX2 ! ! R22 R(18,22) 1.545 estimate D2E/DX2 ! ! R23 R(18,23) 1.1209 estimate D2E/DX2 ! ! R24 R(19,24) 1.515 estimate D2E/DX2 ! ! R25 R(19,25) 1.1209 estimate D2E/DX2 ! ! R26 R(19,26) 1.1218 estimate D2E/DX2 ! ! R27 R(22,24) 1.5151 estimate D2E/DX2 ! ! R28 R(22,27) 1.121 estimate D2E/DX2 ! ! R29 R(22,28) 1.1218 estimate D2E/DX2 ! ! R30 R(24,29) 1.121 estimate D2E/DX2 ! ! R31 R(24,30) 1.1218 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.5749 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A12 A(8,2,9) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.8941 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.4252 estimate D2E/DX2 ! ! A16 A(4,3,7) 111.9231 estimate D2E/DX2 ! ! A17 A(4,3,15) 108.4417 estimate D2E/DX2 ! ! A18 A(7,3,15) 107.5042 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.607 estimate D2E/DX2 ! ! A20 A(3,4,16) 108.1921 estimate D2E/DX2 ! ! A21 A(5,4,16) 109.4233 estimate D2E/DX2 ! ! A22 A(4,5,6) 113.7144 estimate D2E/DX2 ! ! A23 A(4,5,12) 109.3871 estimate D2E/DX2 ! ! A24 A(6,5,12) 108.1728 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.947 estimate D2E/DX2 ! ! A26 A(1,6,13) 109.4108 estimate D2E/DX2 ! ! A27 A(1,6,14) 109.5686 estimate D2E/DX2 ! ! A28 A(5,6,13) 108.4504 estimate D2E/DX2 ! ! A29 A(5,6,14) 111.9083 estimate D2E/DX2 ! ! A30 A(13,6,14) 107.4917 estimate D2E/DX2 ! ! A31 A(4,16,17) 108.1766 estimate D2E/DX2 ! ! A32 A(4,16,18) 109.586 estimate D2E/DX2 ! ! A33 A(17,16,18) 113.9285 estimate D2E/DX2 ! ! A34 A(16,17,19) 109.815 estimate D2E/DX2 ! ! A35 A(16,17,20) 108.2708 estimate D2E/DX2 ! ! A36 A(16,17,21) 112.2463 estimate D2E/DX2 ! ! A37 A(19,17,20) 109.3968 estimate D2E/DX2 ! ! A38 A(19,17,21) 109.5595 estimate D2E/DX2 ! ! A39 A(20,17,21) 107.4839 estimate D2E/DX2 ! ! A40 A(16,18,22) 113.9526 estimate D2E/DX2 ! ! A41 A(16,18,23) 109.5868 estimate D2E/DX2 ! ! A42 A(22,18,23) 108.1611 estimate D2E/DX2 ! ! A43 A(17,19,24) 111.3094 estimate D2E/DX2 ! ! A44 A(17,19,25) 109.5772 estimate D2E/DX2 ! ! A45 A(17,19,26) 109.4042 estimate D2E/DX2 ! ! A46 A(24,19,25) 109.5749 estimate D2E/DX2 ! ! A47 A(24,19,26) 109.4074 estimate D2E/DX2 ! ! A48 A(25,19,26) 107.4863 estimate D2E/DX2 ! ! A49 A(18,22,24) 109.8264 estimate D2E/DX2 ! ! A50 A(18,22,27) 112.2409 estimate D2E/DX2 ! ! A51 A(18,22,28) 108.268 estimate D2E/DX2 ! ! A52 A(24,22,27) 109.5649 estimate D2E/DX2 ! ! A53 A(24,22,28) 109.3914 estimate D2E/DX2 ! ! A54 A(27,22,28) 107.4801 estimate D2E/DX2 ! ! A55 A(19,24,22) 111.2962 estimate D2E/DX2 ! ! A56 A(19,24,29) 109.5686 estimate D2E/DX2 ! ! A57 A(19,24,30) 109.4108 estimate D2E/DX2 ! ! A58 A(22,24,29) 109.5728 estimate D2E/DX2 ! ! A59 A(22,24,30) 109.42 estimate D2E/DX2 ! ! A60 A(29,24,30) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.5618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -173.1163 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -55.5279 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -55.5104 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 53.0396 estimate D2E/DX2 ! ! D11 D(2,1,6,13) -65.9633 estimate D2E/DX2 ! ! D12 D(2,1,6,14) 176.4253 estimate D2E/DX2 ! ! D13 D(10,1,6,5) -67.9925 estimate D2E/DX2 ! ! D14 D(10,1,6,13) 173.0046 estimate D2E/DX2 ! ! D15 D(10,1,6,14) 55.3933 estimate D2E/DX2 ! ! D16 D(11,1,6,5) 174.4009 estimate D2E/DX2 ! ! D17 D(11,1,6,13) 55.3981 estimate D2E/DX2 ! ! D18 D(11,1,6,14) -62.2133 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 53.2118 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D21 D(1,2,3,15) -65.7573 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -67.8343 estimate D2E/DX2 ! ! D23 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D24 D(8,2,3,15) 173.1966 estimate D2E/DX2 ! ! D25 D(9,2,3,4) 174.5783 estimate D2E/DX2 ! ! D26 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D27 D(9,2,3,15) 55.6092 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -54.518 estimate D2E/DX2 ! ! D29 D(2,3,4,16) 67.193 estimate D2E/DX2 ! ! D30 D(7,3,4,5) -176.5237 estimate D2E/DX2 ! ! D31 D(7,3,4,16) -54.8128 estimate D2E/DX2 ! ! D32 D(15,3,4,5) 65.0531 estimate D2E/DX2 ! ! D33 D(15,3,4,16) -173.236 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D35 D(3,4,5,12) -65.8064 estimate D2E/DX2 ! ! D36 D(16,4,5,6) -65.785 estimate D2E/DX2 ! ! D37 D(16,4,5,12) 173.1705 estimate D2E/DX2 ! ! D38 D(3,4,16,17) 53.2446 estimate D2E/DX2 ! ! D39 D(3,4,16,18) 177.9906 estimate D2E/DX2 ! ! D40 D(5,4,16,17) 177.4977 estimate D2E/DX2 ! ! D41 D(5,4,16,18) -57.7563 estimate D2E/DX2 ! ! D42 D(4,5,6,1) -54.4331 estimate D2E/DX2 ! ! D43 D(4,5,6,13) 65.1569 estimate D2E/DX2 ! ! D44 D(4,5,6,14) -176.4386 estimate D2E/DX2 ! ! D45 D(12,5,6,1) 67.2883 estimate D2E/DX2 ! ! D46 D(12,5,6,13) -173.1217 estimate D2E/DX2 ! ! D47 D(12,5,6,14) -54.7171 estimate D2E/DX2 ! ! D48 D(4,16,17,19) 176.5517 estimate D2E/DX2 ! ! D49 D(4,16,17,20) 57.1644 estimate D2E/DX2 ! ! D50 D(4,16,17,21) -61.3173 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 54.4317 estimate D2E/DX2 ! ! D52 D(18,16,17,20) -64.9557 estimate D2E/DX2 ! ! D53 D(18,16,17,21) 176.5627 estimate D2E/DX2 ! ! D54 D(4,16,18,22) -176.5771 estimate D2E/DX2 ! ! D55 D(4,16,18,23) 62.0853 estimate D2E/DX2 ! ! D56 D(17,16,18,22) -55.2366 estimate D2E/DX2 ! ! D57 D(17,16,18,23) -176.5742 estimate D2E/DX2 ! ! D58 D(16,17,19,24) -52.8459 estimate D2E/DX2 ! ! D59 D(16,17,19,25) -174.206 estimate D2E/DX2 ! ! D60 D(16,17,19,26) 68.188 estimate D2E/DX2 ! ! D61 D(20,17,19,24) 65.8497 estimate D2E/DX2 ! ! D62 D(20,17,19,25) -55.5104 estimate D2E/DX2 ! ! D63 D(20,17,19,26) -173.1163 estimate D2E/DX2 ! ! D64 D(21,17,19,24) -176.5618 estimate D2E/DX2 ! ! D65 D(21,17,19,25) 62.0781 estimate D2E/DX2 ! ! D66 D(21,17,19,26) -55.5279 estimate D2E/DX2 ! ! D67 D(16,18,22,24) 54.4124 estimate D2E/DX2 ! ! D68 D(16,18,22,27) 176.5547 estimate D2E/DX2 ! ! D69 D(16,18,22,28) -64.9733 estimate D2E/DX2 ! ! D70 D(23,18,22,24) 176.5382 estimate D2E/DX2 ! ! D71 D(23,18,22,27) -61.3195 estimate D2E/DX2 ! ! D72 D(23,18,22,28) 57.1525 estimate D2E/DX2 ! ! D73 D(17,19,24,22) 55.0823 estimate D2E/DX2 ! ! D74 D(17,19,24,29) 176.4253 estimate D2E/DX2 ! ! D75 D(17,19,24,30) -65.9633 estimate D2E/DX2 ! ! D76 D(25,19,24,22) 176.4437 estimate D2E/DX2 ! ! D77 D(25,19,24,29) -62.2133 estimate D2E/DX2 ! ! D78 D(25,19,24,30) 55.3981 estimate D2E/DX2 ! ! D79 D(26,19,24,22) -65.9498 estimate D2E/DX2 ! ! D80 D(26,19,24,29) 55.3933 estimate D2E/DX2 ! ! D81 D(26,19,24,30) 173.0046 estimate D2E/DX2 ! ! D82 D(18,22,24,19) -52.8065 estimate D2E/DX2 ! ! D83 D(18,22,24,29) -174.147 estimate D2E/DX2 ! ! D84 D(18,22,24,30) 68.2338 estimate D2E/DX2 ! ! D85 D(27,22,24,19) -176.5268 estimate D2E/DX2 ! ! D86 D(27,22,24,29) 62.1326 estimate D2E/DX2 ! ! D87 D(27,22,24,30) -55.4866 estimate D2E/DX2 ! ! D88 D(28,22,24,19) 65.8893 estimate D2E/DX2 ! ! D89 D(28,22,24,29) -55.4512 estimate D2E/DX2 ! ! D90 D(28,22,24,30) -173.0704 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 -5.934225 -1.354559 0.059680 2 6 0 -4.419119 -1.354559 0.059680 3 6 0 -3.867188 0.056519 0.059680 4 6 0 -4.484414 0.861086 1.220319 5 6 0 -5.864414 0.861688 1.219874 6 6 0 -6.484776 -0.548904 1.218556 7 1 0 -2.748589 0.022528 0.122394 8 1 0 -4.046570 -1.900193 0.966242 9 1 0 -4.043825 -1.904418 -0.842230 10 1 0 -6.306913 -0.921530 -0.905705 11 1 0 -6.309822 -2.408779 0.123182 12 1 0 -6.236269 1.408289 0.313551 13 1 0 -6.218772 -1.054626 2.183871 14 1 0 -7.603324 -0.513843 1.153618 15 1 0 -4.135806 0.562152 -0.904866 16 6 0 -3.972982 0.264112 2.544578 17 6 0 -2.429635 0.218630 2.488518 18 6 0 -4.466098 0.982268 3.588938 19 6 0 -1.882356 -0.284655 3.808645 20 1 0 -2.053697 1.258884 2.301681 21 1 0 -2.054169 -0.429970 1.654866 22 6 0 -3.947610 0.519474 4.968812 23 1 0 -5.585003 0.915587 3.595815 24 6 0 -2.432556 0.513474 4.972883 25 1 0 -0.763525 -0.216414 3.801905 26 1 0 -2.153353 -1.365658 3.936602 27 1 0 -4.322664 1.168311 5.802413 28 1 0 -4.324699 -0.520448 5.155457 29 1 0 -2.061337 0.076776 5.936256 30 1 0 -2.055239 1.568189 4.913269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.891041 2.502085 1.541226 0.000000 5 C 2.502533 2.889061 2.446069 1.380000 0.000000 6 C 1.514985 2.501802 2.925970 2.447350 1.540980 7 H 3.471106 2.165865 1.120871 2.218492 3.408374 8 H 2.163981 1.121768 2.163967 2.807298 3.316153 9 H 2.165502 1.120996 2.165621 3.477964 3.901045 10 H 1.121775 2.164081 2.800144 3.319518 2.809583 11 H 1.120931 2.165680 3.471050 3.902286 3.478085 12 H 2.790879 3.316596 2.739393 2.047109 1.121816 13 H 2.164050 2.800160 3.358091 2.757967 2.174194 14 H 2.165501 3.470254 3.934555 3.409176 2.218171 15 H 2.799722 2.164347 1.121681 2.174236 2.755417 16 C 3.555459 2.998975 2.495797 1.540000 2.385257 17 C 4.544924 3.511727 2.827029 2.498639 3.717619 18 C 4.480158 4.233040 3.697481 2.371788 2.753596 19 C 5.622906 4.651301 4.255667 3.844848 4.885962 20 H 5.187981 4.177544 3.124260 2.689976 3.981160 21 H 4.295850 2.998746 2.463398 2.785992 4.046674 22 C 5.617670 5.275784 4.931569 3.802112 4.224427 23 H 4.216606 4.360859 4.024069 2.618634 2.392921 24 C 6.315916 5.619212 5.138730 4.291001 5.097449 25 H 6.483499 5.353783 4.869442 4.655170 5.817925 26 H 5.415316 4.490472 4.471056 4.215498 5.110152 27 H 6.476186 6.273209 5.867071 4.595229 4.844654 28 H 5.408628 5.164455 5.148703 4.173661 4.446328 29 H 7.182070 6.491687 6.147817 5.359711 6.109316 30 H 6.866318 6.139032 5.396817 4.476468 5.352581 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 3.470230 2.514211 1.808479 0.000000 10 H 2.164017 3.822290 3.093722 2.468130 0.000000 11 H 2.165546 4.312034 2.468141 2.514188 1.808460 12 H 2.170574 3.757763 4.020800 4.137229 2.630519 13 H 1.121760 4.177573 2.629841 3.822280 3.093697 14 H 1.120980 4.991950 3.821986 4.311281 2.467327 15 H 3.355745 1.808543 3.093889 2.469079 2.629642 16 C 2.954393 2.724789 2.679697 4.022189 4.330985 17 C 4.318112 2.395565 3.069400 4.266946 5.277689 18 C 3.469620 3.985959 3.919582 5.305329 5.216787 19 C 5.287784 3.799101 3.920847 5.378310 6.496723 20 H 4.906701 2.600142 3.966700 4.883775 5.755986 21 H 4.453628 1.742253 2.570102 3.516848 4.988386 22 C 4.652211 5.017207 4.678156 6.297040 6.492515 23 H 2.933544 4.572466 4.148499 5.479406 4.915265 24 C 5.625310 4.885504 4.948131 6.500610 7.185240 25 H 6.286252 4.187646 4.653438 5.931081 7.306705 26 H 5.178426 4.102383 3.562729 5.167338 6.395096 27 H 5.351196 6.004427 5.734151 7.326028 7.300926 28 H 4.490649 5.301949 4.419340 6.161697 6.389657 29 H 6.497306 5.854592 5.705313 7.335071 8.113813 30 H 6.144411 5.081563 5.619083 7.009939 7.624690 11 12 13 14 15 11 H 0.000000 12 H 3.822519 0.000000 13 H 2.467480 3.092629 0.000000 14 H 2.515100 2.503826 1.808550 0.000000 15 H 3.822258 2.571464 4.061159 4.173584 0.000000 16 C 4.297479 3.377734 2.629211 3.964766 3.466122 17 C 5.249186 4.542712 4.008935 5.393101 3.813671 18 C 5.187483 3.747420 3.032329 4.243974 4.525469 19 C 6.139788 5.834235 4.694385 6.311194 5.292665 20 H 6.025961 4.633453 4.765927 5.937926 3.886201 21 H 4.936834 4.761122 4.244286 5.572380 3.445251 22 C 6.134724 5.263023 3.923247 5.384022 5.876847 23 H 4.861681 3.382330 2.505391 3.475804 4.741436 24 C 6.862387 6.080979 4.957112 6.509917 6.119752 25 H 7.007202 6.690231 5.751553 7.340623 5.842272 26 H 5.736420 6.123029 4.438068 6.178412 5.575516 27 H 6.999860 5.817824 4.650862 5.933268 6.737205 28 H 5.729773 5.551412 3.564152 5.173407 6.159157 29 H 7.617050 7.128660 5.713557 7.344119 7.165191 30 H 7.540735 6.218037 5.627058 7.017912 6.260317 16 17 18 19 20 16 C 0.000000 17 C 1.545035 0.000000 18 C 1.360000 2.437468 0.000000 19 C 2.503943 1.515106 2.886016 0.000000 20 H 2.175368 1.121768 2.748314 2.163981 0.000000 21 H 2.226024 1.120996 3.398890 2.165502 1.808479 22 C 2.437779 2.923459 1.545011 2.501576 3.353688 23 H 2.031780 3.415875 1.120911 3.898137 3.776607 24 C 2.886479 2.501802 2.504070 1.514985 2.799016 25 H 3.480286 2.165680 3.897594 1.120931 2.468141 26 H 2.811571 2.164081 3.313973 1.121775 3.093722 27 H 3.399021 3.932856 2.225906 3.470061 4.172714 28 H 2.748805 3.354112 2.175345 2.799024 4.058018 29 H 3.897816 3.470254 3.480330 2.165501 3.821986 30 H 3.314974 2.800160 2.812365 2.164050 2.629841 21 22 23 24 25 21 H 0.000000 22 C 3.933039 0.000000 23 H 4.247893 2.173266 0.000000 24 C 3.470230 1.515071 3.463515 0.000000 25 H 2.514188 3.470100 4.956869 2.165546 0.000000 26 H 2.468130 2.799739 4.134784 2.164017 1.808460 27 H 4.990262 1.120958 2.554691 2.165512 4.311260 28 H 4.173443 1.121816 2.466383 2.163916 3.821845 29 H 4.311281 2.165631 4.312481 1.120980 2.515100 30 H 3.822280 2.164245 3.823717 1.121760 2.467480 26 27 28 29 30 26 H 0.000000 27 H 3.822063 0.000000 28 H 2.629588 1.808443 0.000000 29 H 2.467327 2.514551 2.467617 0.000000 30 H 3.093697 2.468136 3.093785 1.808550 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.966194 -0.088069 0.839542 2 6 0 2.147676 1.173719 0.656610 3 6 0 1.570061 1.259056 -0.741549 4 6 0 0.794916 -0.032316 -1.068484 5 6 0 1.540690 -1.181530 -0.902570 6 6 0 2.156256 -1.323347 0.502986 7 1 0 0.921190 2.169178 -0.825202 8 1 0 1.313007 1.188250 1.405929 9 1 0 2.791471 2.070335 0.852157 10 1 0 3.871347 -0.044265 0.178363 11 1 0 3.325939 -0.152071 1.899245 12 1 0 2.374597 -1.195856 -1.652813 13 1 0 1.323189 -1.436681 1.245617 14 1 0 2.806706 -2.232629 0.584937 15 1 0 2.403928 1.369864 -1.483544 16 6 0 -0.446241 -0.091450 -0.158741 17 6 0 -1.225159 1.233161 -0.319445 18 6 0 -1.176220 -1.200045 -0.454963 19 6 0 -2.500856 1.181035 0.496292 20 1 0 -1.481450 1.361076 -1.404026 21 1 0 -0.617729 2.122949 -0.009704 22 6 0 -2.493247 -1.315917 0.344456 23 1 0 -0.564164 -2.117528 -0.254827 24 6 0 -3.313879 -0.054558 0.168448 25 1 0 -3.113293 2.097976 0.294734 26 1 0 -2.245031 1.179933 1.588506 27 1 0 -3.100905 -2.205400 0.034427 28 1 0 -2.236243 -1.444786 1.428805 29 1 0 -4.215867 -0.097635 0.832645 30 1 0 -3.677832 0.008856 -0.890733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8795866 0.6315155 0.5528569 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.605293579150 -0.166427038121 1.586503642183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 4.058518753759 2.218007774910 1.240812170209 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.966984521742 2.379271953566 -1.401324598750 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.502173828624 -0.061068063946 -2.019142649844 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.911481522079 -2.232769061879 -1.705610437779 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 4.074732411408 -2.500763041748 0.950504859352 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.740796267748 4.099152042985 -1.559406472805 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.481222951178 2.245466238176 2.656821707847 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 5.275115712036 3.912367052866 1.610343499760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.315786245459 -0.083648384593 0.337058030217 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 6.285114773124 -0.287373325230 3.589053532374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.487337548466 -2.259839507042 -3.123363444980 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.500465700319 -2.714934129389 2.353875785216 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 5.303905514279 -4.219057259202 1.105371674607 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 4.542764636448 2.588667746137 -2.803492481281 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 34 - 37 -0.843272508386 -0.172815267018 -0.299976713806 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -2.315214713181 2.330336936328 -0.603663277428 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 42 - 45 -2.222733068710 -2.267756284348 -0.859755502912 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 46 - 49 -4.725932548777 2.231833083400 0.937855693364 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -2.799533983147 2.572061301797 -2.653224989151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 51 - 51 -1.167339403637 4.011792259267 -0.018338403211 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 52 - 55 -4.711554950288 -2.486723216590 0.650928349295 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -1.066114793960 -4.001547120957 -0.481552527429 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C24 Shell 24 SP 6 bf 57 - 60 -6.262323590650 -0.103100469687 0.318320000758 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H25 Shell 25 S 6 bf 61 - 61 -5.883270722874 3.964600395741 0.556966274333 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 -4.242494212106 2.229750864598 3.001840875075 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 -5.859860911708 -4.167602833217 0.065058028615 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 -4.225885929559 -2.730249696180 2.700049886341 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 -7.966834038897 -0.184504190954 1.573470507624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -6.950094773792 0.016734715994 -1.683240691011 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3299685363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.183377667844 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0042 ********************************************************************** 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 -- -1.10693 -1.06878 -0.97131 -0.96260 -0.92160 Alpha occ. eigenvalues -- -0.89606 -0.79499 -0.75790 -0.74550 -0.72704 Alpha occ. eigenvalues -- -0.67322 -0.62372 -0.58946 -0.56594 -0.55454 Alpha occ. eigenvalues -- -0.54420 -0.52345 -0.51032 -0.50695 -0.49749 Alpha occ. eigenvalues -- -0.47621 -0.46786 -0.46411 -0.45514 -0.44093 Alpha occ. eigenvalues -- -0.43166 -0.42589 -0.41393 -0.41046 -0.39639 Alpha occ. eigenvalues -- -0.37360 -0.35613 -0.28900 Alpha virt. eigenvalues -- -0.01649 0.04476 0.14405 0.14862 0.15180 Alpha virt. eigenvalues -- 0.15609 0.16221 0.16426 0.16884 0.17404 Alpha virt. eigenvalues -- 0.17584 0.18258 0.18952 0.19937 0.20339 Alpha virt. eigenvalues -- 0.20908 0.21061 0.21248 0.21649 0.22033 Alpha virt. eigenvalues -- 0.22262 0.22525 0.22682 0.22844 0.22923 Alpha virt. eigenvalues -- 0.23114 0.23349 0.23868 0.24009 0.24109 Alpha virt. eigenvalues -- 0.24358 0.24413 0.24998 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10693 -1.06878 -0.97131 -0.96260 -0.92160 1 1 C 1S 0.30450 -0.21504 -0.34884 -0.12516 -0.04591 2 1PX -0.08065 0.04279 0.01476 0.00817 0.00112 3 1PY 0.00969 -0.00464 -0.01648 0.14542 0.15326 4 1PZ -0.04536 0.02435 -0.01364 0.00347 0.00547 5 2 C 1S 0.32419 -0.19271 -0.22368 0.24359 0.27263 6 1PX -0.01236 -0.01628 -0.08148 -0.05558 -0.01325 7 1PY -0.06973 0.04652 0.05541 0.08059 0.05827 8 1PZ -0.06102 0.02368 -0.05051 -0.08075 -0.05021 9 3 C 1S 0.32445 -0.13494 0.07418 0.35360 0.23674 10 1PX -0.00332 -0.03922 -0.09597 -0.01010 0.05154 11 1PY -0.07622 0.03157 -0.05654 0.05482 0.03998 12 1PZ 0.06145 -0.03610 -0.06808 0.04670 0.06220 13 4 C 1S 0.33785 -0.05467 0.35171 0.00944 -0.02463 14 1PX 0.04566 -0.10216 -0.06374 -0.00300 0.00103 15 1PY -0.00534 0.00012 -0.04719 0.18638 0.08123 16 1PZ 0.09682 -0.00785 0.06098 -0.00602 -0.00546 17 5 C 1S 0.27751 -0.11841 0.16648 -0.24292 -0.18431 18 1PX -0.00984 -0.03828 -0.11114 -0.01995 -0.04354 19 1PY 0.10670 -0.03588 0.09140 0.01496 0.01052 20 1PZ 0.06436 -0.03293 -0.03926 -0.07788 -0.06013 21 6 C 1S 0.28316 -0.17464 -0.15188 -0.34523 -0.28756 22 1PX -0.00778 -0.01806 -0.09207 0.00212 -0.00708 23 1PY 0.08768 -0.05340 -0.05376 0.00124 0.01648 24 1PZ -0.03499 0.01132 -0.07081 0.02614 0.02429 25 7 H 1S 0.12498 -0.02754 0.04580 0.19602 0.09121 26 8 H 1S 0.13594 -0.06939 -0.08175 0.10374 0.10331 27 9 H 1S 0.11310 -0.07190 -0.10607 0.11832 0.13782 28 10 H 1S 0.12171 -0.08818 -0.14508 -0.04962 -0.01793 29 11 H 1S 0.10612 -0.07954 -0.16001 -0.05717 -0.02220 30 12 H 1S 0.10442 -0.05675 0.04414 -0.09011 -0.07804 31 13 H 1S 0.12132 -0.06242 -0.04795 -0.14851 -0.11269 32 14 H 1S 0.09241 -0.06288 -0.07517 -0.15335 -0.13686 33 15 H 1S 0.12505 -0.06270 0.01606 0.13827 0.10493 34 16 C 1S 0.27768 0.23044 0.35387 -0.03511 -0.00756 35 1PX 0.02739 -0.14022 0.05481 0.01566 -0.01379 36 1PY -0.00447 -0.01110 -0.05792 0.18961 -0.12324 37 1PZ -0.04860 -0.01235 -0.10121 -0.00081 0.00803 38 17 C 1S 0.19116 0.29173 0.06660 0.27844 -0.30906 39 1PX 0.01994 -0.07121 0.11665 0.00231 0.07316 40 1PY -0.04494 -0.06702 -0.06085 0.05009 -0.04051 41 1PZ 0.00824 0.03684 -0.04437 0.01630 -0.03653 42 18 C 1S 0.18028 0.26938 0.21347 -0.25423 0.23430 43 1PX 0.03905 -0.04497 0.14418 -0.00046 -0.07486 44 1PY 0.06311 0.08026 0.07677 0.02370 -0.04508 45 1PZ 0.02866 0.06568 -0.00339 -0.05772 0.07134 46 19 C 1S 0.13199 0.35629 -0.22369 0.18129 -0.31160 47 1PX 0.02689 0.02004 0.07062 0.05940 -0.06535 48 1PY -0.02718 -0.08111 0.04633 0.04953 -0.06971 49 1PZ -0.02308 -0.04681 -0.00306 -0.03018 0.03723 50 20 H 1S 0.08102 0.12094 0.03558 0.11893 -0.12985 51 21 H 1S 0.08994 0.09020 0.03399 0.16615 -0.12942 52 22 C 1S 0.11366 0.32527 -0.13820 -0.24110 0.37149 53 1PX 0.02378 0.01631 0.09691 -0.04019 0.02250 54 1PY 0.03455 0.09394 -0.05448 0.01155 -0.02601 55 1PZ -0.01169 -0.02313 -0.01770 0.01746 -0.01654 56 23 H 1S 0.07734 0.08086 0.10443 -0.13671 0.10277 57 24 C 1S 0.11362 0.36436 -0.30316 -0.05263 0.07130 58 1PX 0.03983 0.09508 -0.01190 -0.00563 -0.00002 59 1PY 0.00438 0.00751 -0.01784 0.09905 -0.17670 60 1PZ 0.00209 0.01299 -0.02378 -0.00155 -0.00016 61 25 H 1S 0.04575 0.12943 -0.10019 0.08850 -0.15423 62 26 H 1S 0.05401 0.14288 -0.09340 0.07209 -0.12560 63 27 H 1S 0.03548 0.11150 -0.06363 -0.10446 0.17319 64 28 H 1S 0.04936 0.13559 -0.05617 -0.10532 0.16132 65 29 H 1S 0.03790 0.13308 -0.13811 -0.02388 0.03563 66 30 H 1S 0.04594 0.14549 -0.12154 -0.01795 0.02548 6 7 8 9 10 O O O O O Eigenvalues -- -0.89606 -0.79499 -0.75790 -0.74550 -0.72704 1 1 C 1S -0.28333 -0.09247 0.22885 -0.14366 -0.28762 2 1PX -0.01810 -0.01816 0.08665 -0.07748 -0.19777 3 1PY -0.03854 -0.19778 -0.04273 -0.13498 0.08487 4 1PZ -0.06337 -0.03142 0.05675 0.00623 0.01342 5 2 C 1S -0.15189 -0.20649 -0.16898 -0.02659 0.31929 6 1PX -0.07844 -0.08969 0.04441 -0.11141 -0.11242 7 1PY 0.04159 0.03148 -0.11948 0.07461 0.13035 8 1PZ -0.11213 -0.11887 0.03810 -0.09144 0.15367 9 3 C 1S 0.21523 0.24177 -0.05357 0.21131 -0.24064 10 1PX -0.01574 -0.05260 -0.13057 -0.01107 -0.01999 11 1PY -0.07382 0.09653 -0.08541 0.11391 0.02751 12 1PZ -0.08166 -0.08516 -0.07821 0.01021 0.23419 13 4 C 1S 0.26148 -0.14196 0.20368 -0.11417 -0.08523 14 1PX 0.20133 0.03511 -0.13311 -0.13530 -0.07949 15 1PY -0.03757 0.19679 0.09765 0.14963 -0.12130 16 1PZ -0.02204 -0.02162 0.04443 0.06748 0.07458 17 5 C 1S 0.32286 -0.10066 -0.16878 -0.26098 0.13587 18 1PX 0.00618 0.12728 -0.07817 -0.00750 0.00794 19 1PY 0.11084 -0.09714 0.07364 -0.11119 -0.07626 20 1PZ -0.04171 0.09803 -0.02753 0.16683 0.09833 21 6 C 1S -0.00991 0.29671 -0.08181 0.26619 0.13904 22 1PX -0.07695 0.03984 0.09197 -0.02363 -0.16862 23 1PY -0.03839 -0.08955 0.08894 -0.11413 -0.10743 24 1PZ -0.12757 0.04604 0.09465 0.13430 -0.05234 25 7 H 1S 0.06180 0.19281 -0.01019 0.13495 -0.08823 26 8 H 1S -0.07981 -0.09311 -0.07701 0.00269 0.25768 27 9 H 1S -0.08475 -0.11903 -0.11328 -0.02307 0.18433 28 10 H 1S -0.11139 -0.04161 0.11993 -0.10712 -0.22942 29 11 H 1S -0.16031 -0.05449 0.15174 -0.07076 -0.16342 30 12 H 1S 0.15846 -0.02503 -0.10117 -0.18287 0.02194 31 13 H 1S -0.02273 0.13205 -0.04883 0.19246 0.12430 32 14 H 1S -0.01588 0.18890 -0.04420 0.17160 0.05555 33 15 H 1S 0.11402 0.12153 -0.05524 0.08865 -0.21113 34 16 C 1S -0.26526 -0.10827 0.18298 0.15515 0.05831 35 1PX 0.14589 -0.06003 0.10504 0.00060 0.03173 36 1PY 0.02891 0.17068 0.16355 -0.13713 0.10961 37 1PZ 0.00802 0.04873 -0.10342 -0.01574 0.00213 38 17 C 1S -0.21678 0.23910 0.05993 -0.24929 0.13660 39 1PX -0.05086 0.08710 0.17440 0.01511 0.08909 40 1PY 0.05850 0.07063 -0.08903 -0.09955 -0.00855 41 1PZ 0.01192 -0.04125 -0.12065 0.01014 -0.05617 42 18 C 1S -0.25766 -0.07482 -0.22666 0.12603 -0.15620 43 1PX -0.06779 -0.16934 0.02408 0.15642 -0.00297 44 1PY -0.08174 -0.05873 0.13276 0.07796 0.04940 45 1PZ -0.03303 0.04042 -0.07744 -0.01845 -0.02705 46 19 C 1S 0.09995 -0.19100 -0.28360 0.04744 -0.18198 47 1PX -0.13533 0.14190 -0.05672 -0.16985 0.03309 48 1PY -0.05428 0.02657 -0.13380 -0.07610 -0.05892 49 1PZ 0.03009 -0.04667 -0.06889 0.04173 -0.06927 50 20 H 1S -0.09046 0.12168 0.06871 -0.12377 0.08014 51 21 H 1S -0.08041 0.17415 0.01746 -0.13830 0.07644 52 22 C 1S 0.07953 0.27252 -0.03603 -0.26347 0.01205 53 1PX -0.14516 -0.01260 -0.20429 0.02261 -0.12279 54 1PY 0.04753 -0.08147 0.10207 0.11326 0.03818 55 1PZ 0.03077 0.01672 0.00232 -0.04157 0.00736 56 23 H 1S -0.09359 -0.05062 -0.17101 0.06506 -0.08768 57 24 C 1S 0.31221 -0.12989 0.28679 0.18200 0.11882 58 1PX -0.04190 0.04249 -0.12152 -0.07742 -0.06108 59 1PY 0.00263 -0.17139 -0.10544 0.13952 -0.09410 60 1PZ 0.02666 -0.01587 -0.04609 -0.00243 -0.03789 61 25 H 1S 0.05787 -0.11226 -0.16556 0.03472 -0.11433 62 26 H 1S 0.04404 -0.09080 -0.17352 0.02060 -0.11640 63 27 H 1S 0.05296 0.15931 0.00066 -0.17162 0.02542 64 28 H 1S 0.03118 0.13353 -0.05188 -0.14587 -0.01128 65 29 H 1S 0.16599 -0.07899 0.17228 0.11434 0.07176 66 30 H 1S 0.13140 -0.06080 0.17284 0.09976 0.08362 11 12 13 14 15 O O O O O Eigenvalues -- -0.67322 -0.62372 -0.58946 -0.56594 -0.55454 1 1 C 1S -0.00843 -0.01977 0.01360 -0.02888 -0.06576 2 1PX -0.11954 0.03944 0.29958 0.05260 0.12481 3 1PY -0.03598 0.00612 -0.00977 -0.05735 0.12427 4 1PZ 0.11951 -0.11746 0.07262 0.44249 -0.04443 5 2 C 1S 0.00464 0.01195 -0.02682 -0.01140 0.03175 6 1PX -0.12696 0.03563 0.10004 -0.05519 0.34184 7 1PY -0.08376 0.02633 0.27542 0.17098 0.18706 8 1PZ 0.10602 -0.07686 0.07526 0.30798 -0.11701 9 3 C 1S -0.06397 0.01082 -0.02583 0.02491 -0.01256 10 1PX -0.18802 0.08746 -0.08346 -0.14126 0.27691 11 1PY -0.13329 -0.00454 0.29108 0.08598 -0.02119 12 1PZ 0.05502 0.02364 -0.03589 -0.21006 -0.11035 13 4 C 1S 0.24172 -0.09170 -0.03304 0.13142 0.12054 14 1PX -0.09955 -0.01063 -0.18024 0.07756 -0.09699 15 1PY 0.07896 0.02945 -0.10077 -0.01533 -0.11598 16 1PZ 0.12017 0.02950 -0.01820 -0.18308 -0.00567 17 5 C 1S -0.20740 0.05718 0.12141 0.06122 -0.07288 18 1PX -0.19292 0.14960 0.01390 -0.04961 -0.21447 19 1PY 0.10409 -0.05226 -0.14191 0.03883 0.03906 20 1PZ 0.09889 -0.00954 -0.07704 -0.24034 0.08533 21 6 C 1S 0.04538 0.00436 -0.02565 -0.00709 0.07371 22 1PX -0.08073 0.06764 0.09488 0.01713 -0.10831 23 1PY 0.04510 -0.02204 -0.20829 -0.16654 -0.20372 24 1PZ 0.18874 -0.12253 -0.08455 0.22263 0.10594 25 7 H 1S -0.03574 -0.05071 0.20314 0.11743 -0.14526 26 8 H 1S 0.10992 -0.04251 -0.01878 0.16259 -0.21379 27 9 H 1S -0.07425 0.02388 0.18732 0.10777 0.24631 28 10 H 1S -0.11489 0.05869 0.14341 -0.15931 0.06085 29 11 H 1S 0.04368 -0.07410 0.12086 0.29341 -0.03789 30 12 H 1S -0.23453 0.10551 0.11184 0.11274 -0.17990 31 13 H 1S 0.13593 -0.08497 -0.07367 0.09928 0.14658 32 14 H 1S -0.02335 0.03405 0.13719 0.10945 0.11499 33 15 H 1S -0.15377 0.04064 -0.01099 0.04285 0.18383 34 16 C 1S 0.03179 0.25384 0.07491 -0.07389 0.03303 35 1PX 0.25455 -0.13811 0.11586 -0.09608 0.06494 36 1PY 0.06357 0.11775 -0.02910 0.01061 -0.03203 37 1PZ -0.00376 0.08341 -0.04514 -0.01486 -0.12561 38 17 C 1S -0.12385 -0.08157 -0.01413 -0.04407 0.00498 39 1PX 0.04335 0.08219 0.19657 -0.08213 -0.19687 40 1PY 0.04611 -0.30990 0.14800 -0.09560 -0.08151 41 1PZ 0.12547 0.18220 0.02461 0.00603 -0.14670 42 18 C 1S -0.15966 -0.19542 -0.02307 0.00084 -0.13680 43 1PX -0.00321 -0.03072 0.18633 -0.12575 0.02209 44 1PY -0.08183 0.31457 -0.06932 0.07777 0.10418 45 1PZ 0.02812 0.07200 -0.02908 0.00465 -0.06255 46 19 C 1S 0.17316 0.03525 -0.01485 0.02298 0.05456 47 1PX -0.01000 0.10714 -0.07781 0.04074 -0.00600 48 1PY 0.10583 -0.19424 0.10736 -0.12926 0.07074 49 1PZ 0.19801 0.20436 0.19412 -0.04606 -0.14897 50 20 H 1S -0.13525 -0.18981 -0.03853 -0.01800 0.12248 51 21 H 1S 0.00236 -0.14362 0.16965 -0.08680 -0.17299 52 22 C 1S 0.17571 0.04694 -0.00772 0.01434 0.08322 53 1PX -0.04435 -0.01199 -0.11212 0.08156 -0.12711 54 1PY -0.13577 0.16686 -0.11024 0.13475 -0.08217 55 1PZ 0.15987 0.18294 0.16101 -0.06740 0.05063 56 23 H 1S -0.02873 -0.27217 0.09529 -0.08631 -0.11472 57 24 C 1S -0.15348 -0.05826 0.01618 -0.00598 -0.07291 58 1PX 0.05082 0.18983 -0.20554 0.19877 0.08761 59 1PY -0.02148 -0.05500 -0.03446 0.01861 -0.02180 60 1PZ 0.16676 0.20414 0.19427 -0.06097 -0.06389 61 25 H 1S 0.11575 -0.15005 0.05917 -0.07299 0.08775 62 26 H 1S 0.20069 0.16080 0.11044 -0.01509 -0.07529 63 27 H 1S 0.13556 -0.09329 0.06620 -0.08446 0.12346 64 28 H 1S 0.18411 0.12101 0.09509 -0.03712 0.05830 65 29 H 1S -0.03343 -0.04897 0.19904 -0.14035 -0.11114 66 30 H 1S -0.17837 -0.19723 -0.06992 -0.00829 -0.01128 16 17 18 19 20 O O O O O Eigenvalues -- -0.54420 -0.52345 -0.51032 -0.50695 -0.49749 1 1 C 1S -0.02986 0.00746 0.02564 0.08280 -0.02382 2 1PX 0.15922 0.06731 -0.23977 0.07991 -0.05678 3 1PY -0.10901 0.03419 0.02280 -0.14468 -0.33874 4 1PZ -0.14870 0.01451 0.16928 0.01226 -0.03842 5 2 C 1S 0.05455 -0.03474 -0.01853 -0.08165 0.04601 6 1PX -0.14391 0.08222 -0.02141 -0.14503 -0.25094 7 1PY 0.12225 0.04622 -0.16338 0.07024 0.11472 8 1PZ 0.00273 -0.03780 0.10073 -0.07945 -0.16111 9 3 C 1S -0.02800 -0.00341 0.04187 0.03962 0.00414 10 1PX -0.20728 0.04767 0.10722 -0.12279 0.20148 11 1PY -0.09135 0.07162 0.09511 0.40841 -0.01936 12 1PZ 0.17082 -0.01324 -0.16035 0.17553 0.19767 13 4 C 1S 0.10684 -0.00697 -0.14627 -0.10869 0.02461 14 1PX -0.11735 -0.00029 -0.05392 -0.10546 0.07577 15 1PY 0.16631 -0.09273 0.01801 -0.25195 -0.21755 16 1PZ 0.05294 0.04810 -0.03731 0.12555 -0.08120 17 5 C 1S -0.04016 0.02119 0.06941 0.12052 -0.09327 18 1PX 0.14545 -0.09209 0.17549 -0.12642 -0.12048 19 1PY -0.05345 0.02732 -0.10094 0.00045 0.19801 20 1PZ -0.04407 0.07080 -0.08669 0.16481 -0.26553 21 6 C 1S 0.01205 -0.00128 -0.01626 -0.03203 0.00131 22 1PX 0.31123 -0.11022 -0.06885 -0.14030 0.36191 23 1PY -0.14232 -0.00192 0.14333 0.25388 0.06527 24 1PZ -0.14674 0.01286 0.00370 -0.10112 0.23492 25 7 H 1S -0.01147 0.02745 0.02913 0.29803 -0.11029 26 8 H 1S 0.09554 -0.06697 0.04730 -0.00238 0.07629 27 9 H 1S 0.03893 0.03972 -0.10342 -0.07090 -0.03690 28 10 H 1S 0.13238 0.03709 -0.19499 0.07473 -0.03851 29 11 H 1S -0.07295 0.02827 0.07251 0.07617 -0.03801 30 12 H 1S 0.07638 -0.07137 0.17571 -0.09036 0.00881 31 13 H 1S -0.21370 0.06251 0.01751 -0.00838 -0.08781 32 14 H 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-0.03804 56 57 58 59 60 V V V V V Eigenvalues -- 0.22682 0.22844 0.22923 0.23114 0.23349 1 1 C 1S 0.31337 0.09464 -0.35919 0.03637 -0.01452 2 1PX 0.13103 -0.07518 -0.28300 0.01009 0.06374 3 1PY 0.00629 0.00859 0.01257 0.15582 0.01438 4 1PZ 0.02992 0.10557 0.02350 0.02005 -0.03992 5 2 C 1S -0.29153 -0.17633 -0.24270 -0.32814 0.06640 6 1PX 0.03866 0.05727 0.20182 0.02693 -0.03256 7 1PY -0.04936 0.02118 -0.11977 -0.08628 -0.00782 8 1PZ -0.13344 -0.13347 -0.08716 -0.15076 0.07021 9 3 C 1S 0.05409 -0.16751 0.20720 -0.02161 0.14556 10 1PX -0.02896 -0.00289 -0.05258 0.00201 0.01388 11 1PY 0.07959 -0.12411 0.12245 -0.00646 0.06327 12 1PZ 0.05710 0.10641 0.03620 0.09050 -0.08449 13 4 C 1S 0.18838 -0.08282 -0.02752 -0.04858 0.09986 14 1PX 0.02968 -0.04646 -0.02276 0.02677 0.01464 15 1PY -0.15054 0.09763 -0.01848 0.05240 -0.16334 16 1PZ 0.07445 -0.04883 -0.03678 -0.01614 0.03197 17 5 C 1S -0.01479 0.01712 0.07635 -0.08403 -0.21030 18 1PX 0.26533 -0.12652 0.05166 -0.16619 0.00152 19 1PY -0.16073 0.08976 0.00118 0.05991 -0.08160 20 1PZ -0.09444 0.10765 0.01473 -0.01407 0.02698 21 6 C 1S -0.13744 -0.20093 -0.11001 0.42711 0.17831 22 1PX -0.19671 0.14494 0.15045 0.00454 -0.09499 23 1PY 0.09557 -0.00722 0.07281 -0.21787 -0.01857 24 1PZ 0.00852 -0.13191 -0.02989 0.11003 0.05144 25 7 H 1S -0.10343 0.18391 -0.24315 0.00941 -0.12063 26 8 H 1S 0.29965 0.21176 0.32357 0.31674 -0.09630 27 9 H 1S 0.20883 0.07823 0.12931 0.24792 -0.02432 28 10 H 1S -0.27188 0.02811 0.41663 -0.02642 -0.04674 29 11 H 1S -0.25194 -0.12841 0.25166 -0.02818 0.03091 30 12 H 1S -0.22805 0.13147 -0.09230 0.17372 0.16620 31 13 H 1S -0.03542 0.28413 0.17142 -0.34832 -0.21759 32 14 H 1S 0.25977 0.05206 0.03596 -0.40817 -0.07919 33 15 H 1S 0.02070 0.16180 -0.09577 0.04966 -0.14416 34 16 C 1S -0.00489 -0.16428 0.01879 0.01441 -0.20976 35 1PX -0.13639 0.15017 0.00841 0.02565 0.15936 36 1PY 0.00252 0.05248 -0.03398 0.04210 0.04464 37 1PZ 0.04051 0.02269 -0.00812 -0.02999 0.10586 38 17 C 1S 0.00866 -0.04038 0.05424 -0.06929 0.18435 39 1PX 0.00997 0.09827 -0.07017 -0.01554 -0.02700 40 1PY 0.04644 -0.08702 -0.03366 -0.01142 -0.09923 41 1PZ -0.09368 0.13743 -0.11917 0.03715 -0.14367 42 18 C 1S -0.02321 0.03599 -0.04226 0.07625 -0.00055 43 1PX 0.06733 -0.00525 -0.04050 0.04996 -0.07211 44 1PY -0.07532 0.28183 0.00595 -0.05757 0.37659 45 1PZ -0.02157 0.02998 -0.00968 0.03708 0.02701 46 19 C 1S -0.00785 0.10823 -0.07118 0.01496 -0.08749 47 1PX 0.06031 -0.09950 0.03413 0.02341 -0.04510 48 1PY -0.03069 0.18735 -0.04311 -0.01017 0.05877 49 1PZ -0.01687 -0.11309 0.02987 0.03031 -0.05186 50 20 H 1S -0.08809 0.17537 -0.15614 0.07837 -0.24557 51 21 H 1S -0.00979 -0.04509 0.08448 0.03318 0.02475 52 22 C 1S 0.01272 0.00235 -0.02592 0.02571 -0.17727 53 1PX 0.00863 -0.03800 -0.00240 -0.03691 -0.02349 54 1PY 0.01001 -0.15937 0.01366 -0.00516 -0.07979 55 1PZ -0.09986 -0.07361 -0.02384 0.01146 -0.15734 56 23 H 1S -0.05926 0.17119 0.04797 -0.11131 0.31165 57 24 C 1S 0.02631 0.07243 -0.01148 -0.00280 0.02951 58 1PX -0.07940 -0.01648 0.01447 0.00286 0.05649 59 1PY 0.01279 -0.06196 0.01906 0.02071 -0.04792 60 1PZ 0.11973 0.15958 0.03712 -0.05105 0.20577 61 25 H 1S 0.05376 -0.27031 0.09905 0.01302 -0.01012 62 26 H 1S 0.00315 0.05220 0.00960 -0.04358 0.10847 63 27 H 1S -0.02620 -0.15121 0.01773 -0.03320 0.00524 64 28 H 1S 0.07693 0.05473 0.03529 -0.01389 0.23441 65 29 H 1S -0.13880 -0.14661 -0.00510 0.03338 -0.10033 66 30 H 1S 0.06902 0.08962 0.04432 -0.04328 0.17298 61 62 63 64 65 V V V V V Eigenvalues -- 0.23868 0.24009 0.24109 0.24358 0.24413 1 1 C 1S -0.02614 -0.02064 -0.00553 -0.00801 0.01769 2 1PX 0.01410 0.01114 0.00318 -0.00723 -0.00752 3 1PY -0.00029 0.00479 0.00268 -0.00693 0.00000 4 1PZ -0.00929 -0.01914 -0.02228 0.02205 0.01002 5 2 C 1S 0.00785 0.01951 0.00965 -0.02415 -0.00701 6 1PX 0.00560 -0.01128 -0.00894 0.02479 -0.00275 7 1PY -0.02245 -0.01459 -0.00173 -0.01319 0.01488 8 1PZ 0.01304 0.02316 0.02621 -0.02767 -0.01663 9 3 C 1S 0.06858 0.04817 0.06808 -0.02055 -0.06914 10 1PX -0.01717 -0.01669 0.01770 -0.04032 0.01800 11 1PY 0.08468 0.03850 0.00152 0.05565 -0.05826 12 1PZ -0.02273 -0.01293 -0.03309 0.02935 0.01962 13 4 C 1S 0.10307 -0.06117 -0.06881 0.11487 -0.01586 14 1PX 0.04821 -0.01253 -0.13062 0.20984 -0.01184 15 1PY -0.08560 0.05831 0.06881 -0.13333 0.02297 16 1PZ 0.04450 -0.00345 0.01157 -0.00847 -0.00994 17 5 C 1S -0.11859 0.12340 0.22511 -0.33020 0.01231 18 1PX 0.04292 0.05713 0.11105 -0.13614 -0.03108 19 1PY -0.08098 0.05422 0.09185 -0.15812 0.01145 20 1PZ 0.00434 -0.09354 -0.14058 0.19498 0.02116 21 6 C 1S 0.04425 0.06815 0.04498 -0.06078 -0.03624 22 1PX -0.04095 -0.02867 -0.02711 0.02745 0.02307 23 1PY 0.02319 -0.02300 -0.03358 0.05658 -0.00151 24 1PZ 0.00601 0.05971 0.07465 -0.09939 -0.01991 25 7 H 1S -0.11487 -0.08741 -0.05883 -0.02511 0.11011 26 8 H 1S -0.00572 -0.03418 -0.02551 0.04859 0.01181 27 9 H 1S 0.00508 0.00092 -0.00200 0.01228 -0.00250 28 10 H 1S 0.00341 0.00279 0.00026 0.00780 -0.00378 29 11 H 1S 0.01996 0.02422 0.01814 -0.00987 -0.01591 30 12 H 1S 0.05132 -0.16646 -0.28566 0.39180 0.02208 31 13 H 1S -0.06332 -0.09370 -0.07964 0.10276 0.05296 32 14 H 1S 0.00439 -0.04022 -0.03190 0.05307 0.01063 33 15 H 1S -0.04641 -0.02184 -0.05731 0.03410 0.04031 34 16 C 1S 0.05513 0.13662 -0.08427 0.21222 -0.05965 35 1PX -0.11178 -0.09274 0.03988 -0.14435 0.05375 36 1PY -0.08992 -0.09162 0.04099 -0.11634 0.08129 37 1PZ 0.03201 -0.08862 0.05131 -0.11281 0.00200 38 17 C 1S -0.10927 -0.31223 -0.08680 -0.02660 0.17126 39 1PX 0.05935 0.02139 0.04654 0.07022 -0.03284 40 1PY -0.02361 -0.06705 -0.09773 0.12327 0.09926 41 1PZ -0.01038 0.26588 -0.07444 0.02286 0.01399 42 18 C 1S -0.26450 -0.19511 0.09716 -0.14728 0.17181 43 1PX -0.05401 -0.12155 0.04213 -0.13501 0.13301 44 1PY 0.10957 -0.05165 0.01900 -0.21493 -0.06376 45 1PZ -0.14491 -0.03375 0.04638 -0.01615 0.06934 46 19 C 1S 0.17813 -0.19066 0.41971 0.18839 -0.19534 47 1PX 0.00822 -0.00187 -0.08696 -0.06538 -0.08578 48 1PY 0.01047 -0.02000 0.11849 0.00354 -0.13703 49 1PZ 0.01728 -0.29642 0.11139 0.00350 -0.09638 50 20 H 1S 0.07633 0.41393 0.01164 0.04088 -0.12598 51 21 H 1S 0.08310 0.16582 0.13228 -0.08824 -0.17222 52 22 C 1S 0.45578 -0.10557 -0.14202 -0.21053 0.12715 53 1PX -0.02870 0.03997 -0.01666 0.06877 -0.17156 54 1PY -0.13573 0.07126 0.09243 0.18203 0.00850 55 1PZ 0.11394 -0.09261 -0.07118 -0.04467 -0.05202 56 23 H 1S 0.30711 0.15640 -0.06497 -0.01193 -0.21624 57 24 C 1S -0.20661 -0.08524 -0.25055 -0.17181 -0.43306 58 1PX 0.00184 0.03481 0.08927 0.04998 0.21908 59 1PY 0.05421 -0.00648 -0.11844 -0.10263 0.07295 60 1PZ -0.00304 0.21085 0.04457 0.03553 0.14218 61 25 H 1S -0.11650 0.06504 -0.35155 -0.14520 0.14244 62 26 H 1S -0.12201 0.34710 -0.34111 -0.11292 0.20539 63 27 H 1S -0.36519 0.10057 0.11520 0.25428 -0.16418 64 28 H 1S -0.37641 0.12231 0.15787 0.16003 -0.01403 65 29 H 1S 0.14368 -0.03869 0.18479 0.11166 0.31881 66 30 H 1S 0.13594 0.21600 0.22776 0.15116 0.43747 66 V Eigenvalues -- 0.24998 1 1 C 1S -0.01788 2 1PX -0.00014 3 1PY -0.03047 4 1PZ -0.00701 5 2 C 1S 0.05310 6 1PX 0.00156 7 1PY -0.00550 8 1PZ 0.05161 9 3 C 1S 0.14776 10 1PX -0.02768 11 1PY 0.09545 12 1PZ -0.06816 13 4 C 1S 0.08749 14 1PX 0.05160 15 1PY -0.17237 16 1PZ 0.02260 17 5 C 1S -0.18177 18 1PX -0.03333 19 1PY -0.11020 20 1PZ 0.11210 21 6 C 1S -0.07493 22 1PX 0.01200 23 1PY 0.04760 24 1PZ -0.06236 25 7 H 1S -0.20011 26 8 H 1S -0.07135 27 9 H 1S -0.02822 28 10 H 1S 0.00647 29 11 H 1S 0.01293 30 12 H 1S 0.19313 31 13 H 1S 0.09765 32 14 H 1S 0.06212 33 15 H 1S -0.10547 34 16 C 1S -0.12438 35 1PX 0.04342 36 1PY 0.30795 37 1PZ 0.03572 38 17 C 1S -0.34356 39 1PX -0.08739 40 1PY -0.15671 41 1PZ 0.02897 42 18 C 1S 0.30561 43 1PX 0.23593 44 1PY -0.01598 45 1PZ 0.11426 46 19 C 1S 0.01225 47 1PX 0.09154 48 1PY 0.02414 49 1PZ -0.03795 50 20 H 1S 0.23139 51 21 H 1S 0.35293 52 22 C 1S 0.04665 53 1PX -0.09068 54 1PY -0.04787 55 1PZ -0.02149 56 23 H 1S -0.30980 57 24 C 1S 0.02363 58 1PX -0.01677 59 1PY 0.04528 60 1PZ 0.01493 61 25 H 1S 0.00400 62 26 H 1S -0.00030 63 27 H 1S -0.09378 64 28 H 1S 0.00419 65 29 H 1S -0.02753 66 30 H 1S -0.01348 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08939 2 1PX 0.04699 1.06455 3 1PY -0.00304 0.00217 0.98732 4 1PZ 0.01768 -0.03468 -0.01506 1.12643 5 2 C 1S 0.20728 -0.25534 0.35418 -0.06759 1.08900 6 1PX 0.22731 -0.15758 0.38168 -0.04134 -0.00704 7 1PY -0.37746 0.38261 -0.48171 0.08576 0.03708 8 1PZ 0.03202 -0.03502 0.08991 0.08424 0.03972 9 3 C 1S -0.00527 0.00053 0.00553 0.02235 0.21178 10 1PX -0.01027 -0.00430 -0.02609 -0.00070 0.15614 11 1PY 0.01155 -0.01308 -0.00217 -0.00254 -0.05920 12 1PZ 0.00762 0.00707 -0.01617 0.00958 0.40130 13 4 C 1S 0.00091 -0.00629 -0.03079 -0.01323 0.00044 14 1PX -0.03657 0.03855 0.04093 0.02492 -0.00239 15 1PY -0.00955 0.00899 -0.00624 0.00476 0.00192 16 1PZ -0.04755 0.05602 0.08432 0.05066 -0.00987 17 5 C 1S -0.00370 0.00361 0.01142 0.02836 -0.00179 18 1PX -0.01035 -0.01195 -0.00783 -0.01768 -0.03246 19 1PY -0.00970 -0.01015 -0.00539 -0.04063 -0.04297 20 1PZ 0.00293 0.00956 0.00179 0.00493 -0.02761 21 6 C 1S 0.21078 -0.25896 -0.36614 -0.11847 -0.00470 22 1PX 0.21947 -0.14688 -0.33815 -0.08237 0.01562 23 1PY 0.37082 -0.37242 -0.45747 -0.15407 -0.00639 24 1PZ 0.06772 -0.06824 -0.10081 0.06727 -0.00170 25 7 H 1S 0.03637 -0.03088 0.05282 -0.01256 -0.01241 26 8 H 1S 0.00295 0.00355 -0.00727 -0.00789 0.50140 27 9 H 1S -0.01070 0.01207 0.00683 0.00732 0.50928 28 10 H 1S 0.50105 0.67444 0.03598 -0.51340 0.00269 29 11 H 1S 0.50909 0.24610 -0.05954 0.80084 -0.01098 30 12 H 1S -0.00359 -0.00084 0.00527 -0.00389 -0.00342 31 13 H 1S 0.00127 0.00485 0.00829 -0.00767 -0.00874 32 14 H 1S -0.01330 0.01395 0.00756 0.00599 0.03690 33 15 H 1S -0.00796 0.00481 -0.00824 -0.00070 0.00205 34 16 C 1S -0.00350 0.00070 0.00012 -0.00109 -0.01306 35 1PX -0.00563 0.00223 0.00347 0.00032 -0.01068 36 1PY -0.00071 0.00060 0.00163 0.00095 0.00004 37 1PZ 0.00000 0.00081 -0.00457 -0.00355 -0.00728 38 17 C 1S -0.00102 0.00068 -0.00038 0.00121 -0.00471 39 1PX 0.00042 -0.00070 -0.00059 0.00001 -0.00590 40 1PY -0.00231 0.00135 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4.255350 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.851231 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.869096 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.283620 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859296 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.249963 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.876999 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.868750 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.867007 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.861124 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.878196 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863913 Mulliken charges: 1 1 C -0.267686 2 C -0.259420 3 C -0.226091 4 C -0.019738 5 C -0.239252 6 C -0.201142 7 H 0.141251 8 H 0.146939 9 H 0.134303 10 H 0.136734 11 H 0.137215 12 H 0.128110 13 H 0.140532 14 H 0.129389 15 H 0.135807 16 C -0.011188 17 C -0.287183 18 C -0.134033 19 C -0.255350 20 H 0.148769 21 H 0.130904 22 C -0.283620 23 H 0.140704 24 C -0.249963 25 H 0.123001 26 H 0.131250 27 H 0.132993 28 H 0.138876 29 H 0.121804 30 H 0.136087 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006263 2 C 0.021821 3 C 0.050966 4 C -0.019738 5 C -0.111143 6 C 0.068779 16 C -0.011188 17 C -0.007510 18 C 0.006672 19 C -0.001098 22 C -0.011751 24 C 0.007928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0040 Y= 1.2993 Z= 1.6059 Tot= 2.2967 N-N= 4.153299685363D+02 E-N=-7.470801580318D+02 KE=-4.332641134819D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.106927 -1.169111 2 O -1.068783 -1.134744 3 O -0.971312 -1.026948 4 O -0.962595 -1.026569 5 O -0.921598 -0.987365 6 O -0.896058 -0.951310 7 O -0.794989 -0.847934 8 O -0.757898 -0.811482 9 O -0.745497 -0.800930 10 O -0.727041 -0.786538 11 O -0.673219 -0.729194 12 O -0.623724 -0.676674 13 O -0.589459 -0.625982 14 O -0.565936 -0.597554 15 O -0.554537 -0.607312 16 O -0.544199 -0.592270 17 O -0.523446 -0.572305 18 O -0.510322 -0.560886 19 O -0.506948 -0.550585 20 O -0.497495 -0.501486 21 O -0.476205 -0.527235 22 O -0.467864 -0.501771 23 O -0.464110 -0.495211 24 O -0.455143 -0.488966 25 O -0.440934 -0.485714 26 O -0.431663 -0.487242 27 O -0.425892 -0.481035 28 O -0.413927 -0.474651 29 O -0.410462 -0.487722 30 O -0.396395 -0.442973 31 O -0.373604 -0.425948 32 O -0.356128 -0.435909 33 O -0.288997 -0.371647 34 V -0.016492 -0.356344 35 V 0.044765 -0.319127 36 V 0.144049 -0.235452 37 V 0.148617 -0.209176 38 V 0.151801 -0.221274 39 V 0.156094 -0.223825 40 V 0.162209 -0.212934 41 V 0.164259 -0.227684 42 V 0.168838 -0.222477 43 V 0.174038 -0.235213 44 V 0.175842 -0.228300 45 V 0.182580 -0.241447 46 V 0.189521 -0.234586 47 V 0.199372 -0.260254 48 V 0.203387 -0.265935 49 V 0.209076 -0.260061 50 V 0.210613 -0.254771 51 V 0.212485 -0.251694 52 V 0.216492 -0.267657 53 V 0.220333 -0.264560 54 V 0.222620 -0.246669 55 V 0.225248 -0.262432 56 V 0.226823 -0.261246 57 V 0.228445 -0.251467 58 V 0.229235 -0.269562 59 V 0.231144 -0.275160 60 V 0.233485 -0.255682 61 V 0.238685 -0.278564 62 V 0.240089 -0.262971 63 V 0.241087 -0.271041 64 V 0.243579 -0.242596 65 V 0.244133 -0.265418 66 V 0.249979 -0.249048 Total kinetic energy from orbitals=-4.332641134819D+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 -0.006386982 -0.005900192 -0.015801752 2 6 0.005640645 -0.016208808 0.001891216 3 6 0.015678152 0.056096819 -0.019830173 4 6 -0.005935678 -0.104004662 0.040187228 5 6 -0.002285771 -0.015208637 -0.085143317 6 6 -0.020833080 0.023827957 0.050275955 7 1 -0.006135526 0.002967968 -0.002011696 8 1 -0.000668244 0.000574157 -0.005356475 9 1 0.000165017 0.003054267 0.006190755 10 1 0.000658794 -0.004688688 0.004089138 11 1 -0.000104595 0.006809337 -0.001144019 12 1 -0.010125688 0.005737578 0.016990015 13 1 -0.004908242 0.000857864 -0.003899852 14 1 0.008054983 0.002692524 0.002827150 15 1 0.004804644 -0.002072159 0.003561004 16 6 0.057656506 0.107247195 -0.044622881 17 6 -0.008044447 -0.017902568 -0.001504796 18 6 -0.036242206 -0.092993206 0.046687840 19 6 0.015376894 -0.014626912 0.000922189 20 1 -0.003765364 -0.006193852 -0.001705910 21 1 -0.003010215 0.005172167 0.004762544 22 6 -0.009463189 0.021441719 -0.004758277 23 1 0.003832629 0.031394628 0.002297862 24 6 0.011355114 0.007436260 0.016594795 25 1 -0.006041572 -0.002963455 0.000527482 26 1 0.003814885 0.005378433 -0.000883015 27 1 0.000116759 -0.004668241 -0.008196673 28 1 -0.001111258 0.007747425 -0.000577370 29 1 -0.000676402 0.004761386 -0.004794805 30 1 -0.001416563 -0.005766304 0.002425836 ------------------------------------------------------------------- Cartesian Forces: Max 0.107247195 RMS 0.026027042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034863577 RMS 0.008878923 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 --- 0.00237 0.00616 0.00633 0.00799 0.00803 Eigenvalues --- 0.01179 0.01287 0.01983 0.02327 0.02866 Eigenvalues --- 0.02934 0.03628 0.03721 0.03738 0.04330 Eigenvalues --- 0.04461 0.04493 0.04528 0.05029 0.05063 Eigenvalues --- 0.05114 0.05408 0.05547 0.06073 0.06119 Eigenvalues --- 0.06178 0.06455 0.07239 0.07340 0.07780 Eigenvalues --- 0.08186 0.08189 0.08189 0.08196 0.08759 Eigenvalues --- 0.08813 0.08833 0.08843 0.08939 0.09440 Eigenvalues --- 0.09522 0.12164 0.12165 0.12369 0.12376 Eigenvalues --- 0.15028 0.15372 0.15563 0.16144 0.18565 Eigenvalues --- 0.18733 0.21349 0.21406 0.27270 0.27435 Eigenvalues --- 0.27524 0.27755 0.28519 0.29979 0.29982 Eigenvalues --- 0.30219 0.30244 0.30264 0.30291 0.31380 Eigenvalues --- 0.31380 0.31384 0.31384 0.31385 0.31385 Eigenvalues --- 0.31386 0.31386 0.31394 0.31463 0.31463 Eigenvalues --- 0.31465 0.31465 0.31467 0.31470 0.31470 Eigenvalues --- 0.31472 0.31476 0.47203 0.50779 RFO step: Lambda=-8.07067320D-02 EMin= 2.36824052D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.05834955 RMS(Int)= 0.00255973 Iteration 2 RMS(Cart)= 0.00428932 RMS(Int)= 0.00172349 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00172349 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00172349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.02046 0.00000 0.05191 0.05139 2.91453 R2 2.86291 0.01858 0.00000 0.04492 0.04357 2.90648 R3 2.11985 -0.00555 0.00000 -0.01151 -0.01151 2.10833 R4 2.11825 -0.00643 0.00000 -0.01332 -0.01332 2.10493 R5 2.86327 0.02131 0.00000 0.04872 0.04782 2.91109 R6 2.11983 -0.00483 0.00000 -0.01002 -0.01002 2.10981 R7 2.11838 -0.00642 0.00000 -0.01330 -0.01330 2.10507 R8 2.91250 -0.01327 0.00000 -0.03631 -0.03486 2.87763 R9 2.11814 -0.00633 0.00000 -0.01310 -0.01310 2.10504 R10 2.11967 -0.00515 0.00000 -0.01068 -0.01068 2.10899 R11 2.60782 0.01549 0.00000 0.01615 0.01650 2.62433 R12 2.91018 -0.00402 0.00000 -0.00900 -0.00900 2.90118 R13 2.91203 -0.02434 0.00000 -0.05907 -0.05804 2.85399 R14 2.11992 -0.00757 0.00000 -0.01572 -0.01572 2.10420 R15 2.11982 -0.00491 0.00000 -0.01018 -0.01018 2.10964 R16 2.11834 -0.00812 0.00000 -0.01681 -0.01681 2.10154 R17 2.91969 -0.00558 0.00000 -0.01478 -0.01412 2.90557 R18 2.57003 0.01836 0.00000 0.02546 0.02636 2.59638 R19 2.86314 0.01616 0.00000 0.03458 0.03428 2.89741 R20 2.11983 -0.00672 0.00000 -0.01395 -0.01395 2.10589 R21 2.11838 -0.00754 0.00000 -0.01562 -0.01562 2.10275 R22 2.91965 -0.01657 0.00000 -0.03808 -0.03774 2.88191 R23 2.11821 -0.00568 0.00000 -0.01176 -0.01176 2.10646 R24 2.86291 0.01579 0.00000 0.03192 0.03105 2.89396 R25 2.11825 -0.00621 0.00000 -0.01287 -0.01287 2.10539 R26 2.11985 -0.00621 0.00000 -0.01288 -0.01288 2.10697 R27 2.86307 0.01332 0.00000 0.03010 0.02947 2.89254 R28 2.11830 -0.00884 0.00000 -0.01830 -0.01830 2.10000 R29 2.11992 -0.00690 0.00000 -0.01433 -0.01433 2.10560 R30 2.11834 -0.00620 0.00000 -0.01284 -0.01284 2.10551 R31 2.11982 -0.00603 0.00000 -0.01251 -0.01251 2.10731 A1 1.94271 0.00523 0.00000 0.02020 0.01935 1.96206 A2 1.90946 -0.00381 0.00000 -0.01114 -0.01075 1.89872 A3 1.91248 0.00228 0.00000 0.00897 0.00907 1.92155 A4 1.90952 -0.00010 0.00000 -0.00495 -0.00533 1.90419 A5 1.91244 -0.00333 0.00000 -0.00677 -0.00608 1.90636 A6 1.87599 -0.00048 0.00000 -0.00732 -0.00746 1.86853 A7 1.94364 0.00180 0.00000 0.01882 0.01610 1.95974 A8 1.90933 -0.00032 0.00000 -0.00578 -0.00396 1.90537 A9 1.91217 0.00079 0.00000 0.00407 0.00387 1.91605 A10 1.90923 0.00078 0.00000 -0.00372 -0.00361 1.90562 A11 1.91225 -0.00226 0.00000 -0.00780 -0.00640 1.90585 A12 1.87595 -0.00088 0.00000 -0.00653 -0.00698 1.86897 A13 1.91801 -0.01577 0.00000 -0.06989 -0.06884 1.84917 A14 1.91271 0.00753 0.00000 0.02686 0.02771 1.94041 A15 1.90983 0.00355 0.00000 0.01880 0.01746 1.92729 A16 1.95343 0.00344 0.00000 0.01646 0.01533 1.96875 A17 1.89266 0.00585 0.00000 0.02137 0.02230 1.91497 A18 1.87630 -0.00424 0.00000 -0.01177 -0.01218 1.86412 A19 1.98282 -0.00379 0.00000 -0.01626 -0.02016 1.96265 A20 1.88831 0.02279 0.00000 0.09594 0.09355 1.98186 A21 1.90980 0.00553 0.00000 0.06626 0.06115 1.97094 A22 1.98469 0.01573 0.00000 0.02638 0.02351 2.00820 A23 1.90917 0.00655 0.00000 0.06986 0.06588 1.97505 A24 1.88797 0.00582 0.00000 0.04478 0.04172 1.92969 A25 1.91894 -0.02201 0.00000 -0.08275 -0.08267 1.83626 A26 1.90958 0.00746 0.00000 0.02632 0.02624 1.93582 A27 1.91233 0.00755 0.00000 0.02763 0.02748 1.93982 A28 1.89282 0.00626 0.00000 0.02655 0.02704 1.91986 A29 1.95317 0.00587 0.00000 0.01334 0.01336 1.96653 A30 1.87608 -0.00452 0.00000 -0.00848 -0.00926 1.86683 A31 1.88804 0.01553 0.00000 0.07812 0.07227 1.96030 A32 1.91264 0.01126 0.00000 0.07113 0.06473 1.97737 A33 1.98843 -0.00106 0.00000 0.02631 0.02025 2.00867 A34 1.91663 0.00741 0.00000 0.02592 0.02610 1.94273 A35 1.88968 -0.00255 0.00000 -0.01677 -0.01693 1.87275 A36 1.95907 -0.00395 0.00000 -0.00682 -0.00707 1.95200 A37 1.90933 -0.00218 0.00000 -0.00259 -0.00222 1.90712 A38 1.91217 0.00100 0.00000 0.00440 0.00400 1.91617 A39 1.87595 0.00002 0.00000 -0.00515 -0.00522 1.87073 A40 1.98885 0.01550 0.00000 0.06643 0.06290 2.05175 A41 1.91265 0.01126 0.00000 0.08710 0.08009 1.99274 A42 1.88777 0.00079 0.00000 0.03287 0.02394 1.91171 A43 1.94271 -0.00537 0.00000 -0.00892 -0.00944 1.93327 A44 1.91248 0.00200 0.00000 -0.00127 -0.00086 1.91162 A45 1.90946 0.00181 0.00000 0.00984 0.00977 1.91924 A46 1.91244 0.00077 0.00000 0.00432 0.00450 1.91694 A47 1.90952 0.00312 0.00000 0.00464 0.00478 1.91430 A48 1.87599 -0.00222 0.00000 -0.00858 -0.00866 1.86733 A49 1.91683 0.00322 0.00000 0.01818 0.01763 1.93446 A50 1.95897 -0.00207 0.00000 -0.00847 -0.00867 1.95030 A51 1.88963 -0.00332 0.00000 -0.01789 -0.01765 1.87199 A52 1.91227 0.00152 0.00000 0.00868 0.00886 1.92113 A53 1.90924 0.00131 0.00000 0.00495 0.00517 1.91441 A54 1.87588 -0.00073 0.00000 -0.00606 -0.00630 1.86959 A55 1.94248 -0.00195 0.00000 -0.00609 -0.00765 1.93483 A56 1.91233 0.00235 0.00000 0.01118 0.01148 1.92381 A57 1.90958 -0.00036 0.00000 -0.00309 -0.00244 1.90714 A58 1.91241 0.00098 0.00000 0.00002 0.00076 1.91317 A59 1.90974 0.00065 0.00000 0.00624 0.00644 1.91618 A60 1.87608 -0.00167 0.00000 -0.00835 -0.00858 1.86750 D1 -0.96330 -0.00132 0.00000 0.00792 0.00914 -0.95415 D2 1.14929 0.00061 0.00000 0.01157 0.01239 1.16168 D3 -3.08159 -0.00019 0.00000 0.00266 0.00388 -3.07771 D4 1.14914 -0.00061 0.00000 0.00733 0.00766 1.15680 D5 -3.02145 0.00131 0.00000 0.01097 0.01090 -3.01055 D6 -0.96914 0.00052 0.00000 0.00207 0.00239 -0.96675 D7 -3.08143 -0.00210 0.00000 -0.00282 -0.00242 -3.08385 D8 -0.96884 -0.00017 0.00000 0.00082 0.00082 -0.96802 D9 1.08347 -0.00097 0.00000 -0.00809 -0.00769 1.07578 D10 0.92571 -0.00339 0.00000 -0.01260 -0.01276 0.91295 D11 -1.15128 -0.00230 0.00000 -0.01115 -0.01102 -1.16230 D12 3.07920 -0.00561 0.00000 -0.03240 -0.03277 3.04643 D13 -1.18669 -0.00192 0.00000 -0.00839 -0.00817 -1.19486 D14 3.01950 -0.00083 0.00000 -0.00694 -0.00643 3.01307 D15 0.96679 -0.00414 0.00000 -0.02819 -0.02818 0.93862 D16 3.04387 0.00067 0.00000 0.00732 0.00738 3.05125 D17 0.96688 0.00175 0.00000 0.00878 0.00912 0.97600 D18 -1.08583 -0.00155 0.00000 -0.01248 -0.01263 -1.09846 D19 0.92872 0.00070 0.00000 -0.00455 -0.00271 0.92601 D20 3.08217 -0.00045 0.00000 -0.01242 -0.01139 3.07078 D21 -1.14768 0.00090 0.00000 0.00005 0.00121 -1.14647 D22 -1.18393 -0.00058 0.00000 -0.00699 -0.00575 -1.18968 D23 0.96952 -0.00173 0.00000 -0.01486 -0.01443 0.95508 D24 3.02285 -0.00038 0.00000 -0.00239 -0.00183 3.02103 D25 3.04697 0.00135 0.00000 0.00763 0.00841 3.05538 D26 -1.08277 0.00020 0.00000 -0.00024 -0.00027 -1.08304 D27 0.97056 0.00155 0.00000 0.01223 0.01234 0.98290 D28 -0.95152 -0.00860 0.00000 -0.06927 -0.06676 -1.01827 D29 1.17274 0.01229 0.00000 0.07320 0.07419 1.24693 D30 -3.08092 -0.00947 0.00000 -0.06567 -0.06406 3.13820 D31 -0.95666 0.01142 0.00000 0.07680 0.07688 -0.87978 D32 1.13539 -0.01003 0.00000 -0.07463 -0.07306 1.06233 D33 -3.02354 0.01086 0.00000 0.06784 0.06789 -2.95565 D34 0.96409 0.03486 0.00000 0.17742 0.17971 1.14379 D35 -1.14854 0.01202 0.00000 0.05149 0.05050 -1.09803 D36 -1.14816 0.00419 0.00000 0.01747 0.02116 -1.12701 D37 3.02240 -0.01866 0.00000 -0.10846 -0.10804 2.91435 D38 0.92929 -0.01374 0.00000 -0.09553 -0.10210 0.82719 D39 3.10652 0.00249 0.00000 0.03476 0.03347 3.13999 D40 3.09792 -0.00008 0.00000 -0.01100 -0.00970 3.08821 D41 -1.00804 0.01615 0.00000 0.11929 0.12586 -0.88217 D42 -0.95004 -0.01382 0.00000 -0.08511 -0.08510 -1.03514 D43 1.13720 -0.01392 0.00000 -0.08580 -0.08644 1.05076 D44 -3.07943 -0.01200 0.00000 -0.07136 -0.07182 3.13193 D45 1.17440 0.00907 0.00000 0.05350 0.05469 1.22909 D46 -3.02154 0.00896 0.00000 0.05282 0.05335 -2.96819 D47 -0.95499 0.01089 0.00000 0.06725 0.06797 -0.88702 D48 3.08141 0.00846 0.00000 0.06112 0.06166 -3.14012 D49 0.99771 0.00831 0.00000 0.05924 0.05957 1.05728 D50 -1.07019 0.01229 0.00000 0.08048 0.08067 -0.98952 D51 0.95001 -0.01660 0.00000 -0.10456 -0.10415 0.84586 D52 -1.13369 -0.01675 0.00000 -0.10644 -0.10624 -1.23993 D53 3.08160 -0.01277 0.00000 -0.08520 -0.08514 2.99646 D54 -3.08185 -0.00709 0.00000 -0.03181 -0.02910 -3.11095 D55 1.08359 -0.02706 0.00000 -0.18410 -0.18663 0.89696 D56 -0.96406 0.02054 0.00000 0.13954 0.14218 -0.82188 D57 -3.08180 0.00056 0.00000 -0.01275 -0.01535 -3.09715 D58 -0.92234 -0.00156 0.00000 0.00600 0.00615 -0.91619 D59 -3.04047 -0.00037 0.00000 0.00726 0.00722 -3.03325 D60 1.19011 0.00009 0.00000 0.01262 0.01250 1.20261 D61 1.14929 -0.00155 0.00000 -0.00051 -0.00025 1.14905 D62 -0.96884 -0.00036 0.00000 0.00075 0.00083 -0.96801 D63 -3.02145 0.00010 0.00000 0.00611 0.00611 -3.01534 D64 -3.08159 -0.00221 0.00000 -0.00570 -0.00554 -3.08713 D65 1.08347 -0.00102 0.00000 -0.00444 -0.00447 1.07900 D66 -0.96914 -0.00056 0.00000 0.00093 0.00081 -0.96833 D67 0.94968 -0.01361 0.00000 -0.09918 -0.09956 0.85012 D68 3.08146 -0.01080 0.00000 -0.08097 -0.08158 2.99988 D69 -1.13400 -0.01508 0.00000 -0.10503 -0.10530 -1.23930 D70 3.08117 0.01173 0.00000 0.08068 0.08107 -3.12094 D71 -1.07023 0.01454 0.00000 0.09889 0.09904 -0.97118 D72 0.99750 0.01026 0.00000 0.07483 0.07533 1.07282 D73 0.96137 -0.00013 0.00000 0.01401 0.01348 0.97485 D74 3.07920 0.00140 0.00000 0.01759 0.01711 3.09631 D75 -1.15128 0.00055 0.00000 0.01219 0.01196 -1.13932 D76 3.07952 -0.00061 0.00000 0.00950 0.00924 3.08877 D77 -1.08583 0.00093 0.00000 0.01307 0.01288 -1.07295 D78 0.96688 0.00008 0.00000 0.00767 0.00773 0.97460 D79 -1.15104 -0.00102 0.00000 0.00434 0.00418 -1.14686 D80 0.96679 0.00052 0.00000 0.00792 0.00782 0.97461 D81 3.01950 -0.00034 0.00000 0.00252 0.00267 3.02217 D82 -0.92165 0.00300 0.00000 0.02184 0.02158 -0.90007 D83 -3.03944 0.00066 0.00000 0.01175 0.01166 -3.02778 D84 1.19090 0.00172 0.00000 0.01820 0.01785 1.20875 D85 -3.08097 0.00243 0.00000 0.01451 0.01440 -3.06657 D86 1.08442 0.00009 0.00000 0.00442 0.00449 1.08891 D87 -0.96842 0.00115 0.00000 0.01086 0.01067 -0.95775 D88 1.14999 0.00166 0.00000 0.01389 0.01378 1.16376 D89 -0.96781 -0.00068 0.00000 0.00381 0.00386 -0.96395 D90 -3.02065 0.00038 0.00000 0.01025 0.01005 -3.01060 Item Value Threshold Converged? Maximum Force 0.034864 0.000450 NO RMS Force 0.008879 0.000300 NO Maximum Displacement 0.235957 0.001800 NO RMS Displacement 0.057137 0.001200 NO Predicted change in Energy=-5.458400D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.974325 -1.361530 0.050141 2 6 0 -4.433648 -1.346860 -0.019109 3 6 0 -3.862787 0.083932 -0.025702 4 6 0 -4.471413 0.782866 1.182568 5 6 0 -5.859550 0.796114 1.144093 6 6 0 -6.515343 -0.560486 1.246471 7 1 0 -2.749142 0.072985 -0.002469 8 1 0 -4.021952 -1.902082 0.857662 9 1 0 -4.092314 -1.881635 -0.934753 10 1 0 -6.380603 -0.927196 -0.893808 11 1 0 -6.344644 -2.410154 0.113239 12 1 0 -6.268283 1.363726 0.277703 13 1 0 -6.236130 -1.047715 2.211320 14 1 0 -7.625654 -0.502885 1.221493 15 1 0 -4.160835 0.617885 -0.959291 16 6 0 -3.915031 0.284921 2.524002 17 6 0 -2.379570 0.204555 2.525528 18 6 0 -4.466227 0.920363 3.610339 19 6 0 -1.849168 -0.296721 3.873948 20 1 0 -1.993693 1.233027 2.337904 21 1 0 -1.998171 -0.444281 1.705946 22 6 0 -3.952825 0.529069 4.992025 23 1 0 -5.580852 0.930735 3.616084 24 6 0 -2.422539 0.533888 5.025720 25 1 0 -0.736682 -0.236913 3.882045 26 1 0 -2.118795 -1.369476 4.014070 27 1 0 -4.353876 1.196873 5.784569 28 1 0 -4.329777 -0.497348 5.206248 29 1 0 -2.068652 0.132979 6.003189 30 1 0 -2.046474 1.580774 4.947312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542302 0.000000 3 C 2.560021 1.540484 0.000000 4 C 2.852993 2.445646 1.522778 0.000000 5 C 2.421845 2.824637 2.421300 1.388733 0.000000 6 C 1.538043 2.559986 3.011603 2.446698 1.510268 7 H 3.530214 2.203133 1.113941 2.207819 3.392958 8 H 2.180837 1.116464 2.179431 2.741629 3.277053 9 H 2.186891 1.113956 2.177730 3.424374 3.822966 10 H 1.115683 2.175281 2.848752 3.298584 2.719253 11 H 1.113881 2.190894 3.521276 3.853289 3.402666 12 H 2.750494 3.286527 2.741594 2.094019 1.113497 13 H 2.199481 2.883269 3.452196 2.742915 2.163445 14 H 2.199142 3.527079 4.007371 3.406451 2.193744 15 H 2.868063 2.195129 1.116031 2.170538 2.709543 16 C 3.615451 3.065793 2.558148 1.535238 2.438570 17 C 4.637071 3.619572 2.953516 2.552214 3.790590 18 C 4.489588 4.279515 3.779492 2.431667 2.835341 19 C 5.724704 4.789386 4.405319 3.909630 4.972883 20 H 5.273615 4.262007 3.224991 2.770658 4.069513 21 H 4.403730 3.118014 2.598925 2.810115 4.094449 22 C 5.664189 5.372314 5.038238 3.852961 4.302731 23 H 4.257376 4.440512 4.114782 2.678567 2.491292 24 C 6.400326 5.747353 5.271967 4.362303 5.191227 25 H 6.586437 5.488036 5.014575 4.719676 5.899772 26 H 5.529730 4.650332 4.633969 4.264364 5.188430 27 H 6.484978 6.337161 5.936250 4.622080 4.895066 28 H 5.480583 5.294980 5.284815 4.224809 4.529278 29 H 7.275068 6.637108 6.290378 5.425311 6.198506 30 H 6.933068 6.239789 5.501854 4.548657 5.442399 6 7 8 9 10 6 C 0.000000 7 H 4.018135 0.000000 8 H 2.857981 2.502151 0.000000 9 H 3.517704 2.548294 1.793911 0.000000 10 H 2.175644 3.870705 3.095365 2.479697 0.000000 11 H 2.175919 4.371156 2.491425 2.539805 1.792931 12 H 2.168442 3.758838 4.005978 4.091120 2.575535 13 H 1.116372 4.279710 2.732201 3.897326 3.110823 14 H 1.112085 5.060641 3.882885 4.362894 2.490922 15 H 3.434771 1.790335 3.109797 2.500580 2.705353 16 C 3.018017 2.790568 2.751565 4.085142 4.385168 17 C 4.396123 2.558254 3.149145 4.388533 5.383399 18 C 3.461166 4.088865 3.967469 5.352464 5.231219 19 C 5.361567 3.996654 4.049217 5.537803 6.607791 20 H 4.985302 2.719145 4.016698 4.981528 5.861357 21 H 4.541968 1.936544 2.634475 3.663975 5.118363 22 C 4.667205 5.157697 4.796690 6.399816 6.531297 23 H 2.951624 4.674211 4.250167 5.552953 4.942736 24 C 5.677273 5.059820 5.085743 6.644557 7.269240 25 H 6.359550 4.385827 4.765782 6.096467 7.425571 26 H 5.257729 4.314003 3.724056 5.352376 6.515051 27 H 5.324902 6.109673 5.829933 7.395601 7.295205 28 H 4.523331 5.473063 4.580201 6.299566 6.449910 29 H 6.548307 6.044386 5.867990 7.502594 8.202772 30 H 6.184821 5.221829 5.723463 7.125477 7.693716 11 12 13 14 15 11 H 0.000000 12 H 3.778234 0.000000 13 H 2.503989 3.091110 0.000000 14 H 2.550861 2.493479 1.790915 0.000000 15 H 3.884374 2.554950 4.139305 4.244634 0.000000 16 C 4.356401 3.427459 2.694660 4.010723 3.507793 17 C 5.327068 4.638802 4.066935 5.451824 3.935442 18 C 5.181747 3.814503 2.993851 4.208824 4.589801 19 C 6.230476 5.934529 4.751185 6.359702 5.435118 20 H 6.095300 4.746960 4.818307 5.998229 3.993294 21 H 5.029235 4.852074 4.310433 5.648602 3.592882 22 C 6.177571 5.318160 3.928364 5.363908 5.955612 23 H 4.900494 3.435815 2.513368 3.459848 4.800873 24 C 6.941380 6.166201 4.996578 6.528357 6.232903 25 H 7.097613 6.793521 5.804537 7.389669 5.991162 26 H 5.844424 6.216839 4.506205 6.234979 5.731828 27 H 7.009835 5.832526 4.620515 5.866461 6.771420 28 H 5.801488 5.613551 3.592587 5.171181 6.267867 29 H 7.709938 7.206443 5.756751 7.358615 7.286185 30 H 7.600659 6.298890 5.652240 7.024999 6.347096 16 17 18 19 20 16 C 0.000000 17 C 1.537564 0.000000 18 C 1.373947 2.458320 0.000000 19 C 2.535439 1.533245 2.898237 0.000000 20 H 2.150599 1.114387 2.798263 2.172659 0.000000 21 H 2.208010 1.112730 3.402980 2.178121 1.792416 22 C 2.480357 2.943476 1.525040 2.521388 3.373146 23 H 2.093963 3.459026 1.114688 3.936827 3.820057 24 C 2.923715 2.522155 2.515815 1.531418 2.810170 25 H 3.495496 2.175801 3.914411 1.114122 2.474908 26 H 2.860734 2.182049 3.304058 1.114961 3.098097 27 H 3.414020 3.937503 2.194619 3.486382 4.177471 28 H 2.824607 3.388545 2.139030 2.822887 4.083979 29 H 3.941693 3.492266 3.477653 2.183227 3.827537 30 H 3.323126 2.805346 2.842330 2.171641 2.633006 21 22 23 24 25 21 H 0.000000 22 C 3.945428 0.000000 23 H 4.286596 2.169106 0.000000 24 C 3.486804 1.530665 3.481308 0.000000 25 H 2.523838 3.487458 4.990002 2.178127 0.000000 26 H 2.489573 2.815055 4.175549 2.176807 1.791749 27 H 4.987775 1.111274 2.505718 2.178409 4.331216 28 H 4.206105 1.114233 2.476537 2.175682 3.838186 29 H 4.336415 2.174730 4.320907 1.114186 2.531841 30 H 3.822255 2.177672 3.832303 1.115142 2.480793 26 27 28 29 30 26 H 0.000000 27 H 3.836197 0.000000 28 H 2.659011 1.790369 0.000000 29 H 2.493287 2.530201 2.478933 0.000000 30 H 3.095181 2.484448 3.098242 1.792060 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.990027 -0.164392 0.848690 2 6 0 2.216118 1.158259 0.674466 3 6 0 1.636236 1.313256 -0.744267 4 6 0 0.835727 0.045403 -1.009950 5 6 0 1.610632 -1.102429 -0.907068 6 6 0 2.143109 -1.392980 0.476029 7 1 0 1.020888 2.237964 -0.828684 8 1 0 1.383518 1.196435 1.417308 9 1 0 2.888173 2.019704 0.891610 10 1 0 3.898376 -0.137163 0.201458 11 1 0 3.341382 -0.266522 1.900759 12 1 0 2.430709 -1.146086 -1.659029 13 1 0 1.296186 -1.524999 1.191276 14 1 0 2.749015 -2.324689 0.515140 15 1 0 2.458531 1.403340 -1.493427 16 6 0 -0.467066 -0.038127 -0.202045 17 6 0 -1.277749 1.266842 -0.264898 18 6 0 -1.186018 -1.182987 -0.447270 19 6 0 -2.571665 1.158832 0.550550 20 1 0 -1.531357 1.448238 -1.334775 21 1 0 -0.683844 2.140403 0.084867 22 6 0 -2.519507 -1.346837 0.274331 23 1 0 -0.593810 -2.122725 -0.353928 24 6 0 -3.370391 -0.081587 0.139893 25 1 0 -3.187744 2.073894 0.394418 26 1 0 -2.332924 1.108525 1.638488 27 1 0 -3.084358 -2.227829 -0.099469 28 1 0 -2.292923 -1.534382 1.349041 29 1 0 -4.284600 -0.176964 0.769603 30 1 0 -3.711932 0.033333 -0.915420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8644386 0.6123086 0.5350649 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 412.5385290337 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.018966 0.002208 0.000639 Ang= -2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.131055253888 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0030 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 0.002505608 -0.003850370 -0.007637222 2 6 -0.002394596 -0.006593136 0.000451772 3 6 0.007648818 0.035969707 -0.008512572 4 6 -0.009874235 -0.078354279 0.044706631 5 6 0.010061438 -0.003287010 -0.060274303 6 6 -0.009862363 0.013710446 0.033718910 7 1 -0.005229527 0.000141578 -0.000256639 8 1 -0.001197453 0.001261691 -0.003791528 9 1 -0.000919466 0.002332667 0.004115846 10 1 0.000566318 -0.003198816 0.002836038 11 1 0.001543377 0.004548929 -0.000360635 12 1 -0.004303013 0.003625721 0.012981895 13 1 -0.002941033 -0.001314373 -0.003936187 14 1 0.004659563 0.000213544 0.000201696 15 1 0.003062803 -0.002861646 0.001977278 16 6 0.031483496 0.095495621 -0.024155527 17 6 -0.010263139 -0.016173445 0.001408871 18 6 -0.023744237 -0.080315675 0.013698047 19 6 0.004197918 -0.003948609 -0.000289099 20 1 -0.001288603 -0.002868644 -0.001513098 21 1 -0.002218341 0.002608010 0.003012508 22 6 0.001233741 0.015363139 -0.007500584 23 1 0.007360286 0.023382671 -0.001297169 24 6 0.004138964 0.001630210 0.006143909 25 1 -0.004115253 -0.001525020 0.000334734 26 1 0.001765275 0.004064001 -0.001093068 27 1 0.000474023 -0.001780423 -0.003754147 28 1 -0.000435624 0.002864866 0.001130088 29 1 -0.000254111 0.002398055 -0.003853614 30 1 -0.001660634 -0.003539410 0.001507168 ------------------------------------------------------------------- Cartesian Forces: Max 0.095495621 RMS 0.019643063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023967944 RMS 0.005510883 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= -5.23D-02 DEPred=-5.46D-02 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-01 DXNew= 5.0454D-01 1.8263D+00 Trust test= 9.59D-01 RLast= 6.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.556 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.92766. Iteration 1 RMS(Cart)= 0.08700768 RMS(Int)= 0.01487621 Iteration 2 RMS(Cart)= 0.03832671 RMS(Int)= 0.00912342 Iteration 3 RMS(Cart)= 0.00079778 RMS(Int)= 0.00911374 Iteration 4 RMS(Cart)= 0.00000890 RMS(Int)= 0.00911374 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00911374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91453 0.00104 0.09907 0.00000 0.09605 3.01058 R2 2.90648 0.00786 0.08399 0.00000 0.07722 2.98370 R3 2.10833 -0.00385 -0.02219 0.00000 -0.02219 2.08614 R4 2.10493 -0.00482 -0.02568 0.00000 -0.02568 2.07925 R5 2.91109 0.00732 0.09218 0.00000 0.08645 2.99754 R6 2.10981 -0.00405 -0.01932 0.00000 -0.01932 2.09049 R7 2.10507 -0.00478 -0.02564 0.00000 -0.02564 2.07943 R8 2.87763 -0.00989 -0.06720 0.00000 -0.05866 2.81898 R9 2.10504 -0.00523 -0.02524 0.00000 -0.02524 2.07980 R10 2.10899 -0.00384 -0.02058 0.00000 -0.02058 2.08841 R11 2.62433 -0.00231 0.03181 0.00000 0.03231 2.65664 R12 2.90118 -0.02397 -0.01735 0.00000 -0.01735 2.88383 R13 2.85399 -0.00886 -0.11188 0.00000 -0.10421 2.74978 R14 2.10420 -0.00667 -0.03030 0.00000 -0.03030 2.07390 R15 2.10964 -0.00356 -0.01963 0.00000 -0.01963 2.09001 R16 2.10154 -0.00465 -0.03240 0.00000 -0.03240 2.06913 R17 2.90557 -0.01094 -0.02722 0.00000 -0.02434 2.88123 R18 2.59638 -0.01050 0.05081 0.00000 0.05547 2.65185 R19 2.89741 0.00204 0.06608 0.00000 0.06341 2.96083 R20 2.10589 -0.00284 -0.02689 0.00000 -0.02689 2.07900 R21 2.10275 -0.00450 -0.03011 0.00000 -0.03011 2.07264 R22 2.88191 -0.01085 -0.07275 0.00000 -0.07003 2.81188 R23 2.10646 -0.00715 -0.02267 0.00000 -0.02267 2.08379 R24 2.89396 0.00192 0.05986 0.00000 0.05589 2.94985 R25 2.10539 -0.00419 -0.02480 0.00000 -0.02480 2.08058 R26 2.10697 -0.00447 -0.02482 0.00000 -0.02482 2.08215 R27 2.89254 0.00220 0.05680 0.00000 0.05385 2.94639 R28 2.10000 -0.00392 -0.03527 0.00000 -0.03527 2.06473 R29 2.10560 -0.00227 -0.02762 0.00000 -0.02762 2.07797 R30 2.10551 -0.00432 -0.02475 0.00000 -0.02475 2.08076 R31 2.10731 -0.00399 -0.02411 0.00000 -0.02411 2.08321 A1 1.96206 0.00211 0.03729 0.00000 0.03116 1.99323 A2 1.89872 -0.00175 -0.02072 0.00000 -0.01776 1.88096 A3 1.92155 0.00073 0.01748 0.00000 0.01803 1.93958 A4 1.90419 -0.00013 -0.01028 0.00000 -0.01168 1.89251 A5 1.90636 -0.00085 -0.01172 0.00000 -0.00776 1.89860 A6 1.86853 -0.00023 -0.01438 0.00000 -0.01536 1.85317 A7 1.95974 0.00115 0.03103 0.00000 0.01519 1.97493 A8 1.90537 -0.00018 -0.00763 0.00000 0.00210 1.90747 A9 1.91605 -0.00015 0.00747 0.00000 0.00709 1.92314 A10 1.90562 -0.00007 -0.00695 0.00000 -0.00577 1.89985 A11 1.90585 -0.00062 -0.01234 0.00000 -0.00447 1.90138 A12 1.86897 -0.00019 -0.01345 0.00000 -0.01601 1.85296 A13 1.84917 -0.00826 -0.13270 0.00000 -0.12678 1.72239 A14 1.94041 0.00272 0.05341 0.00000 0.05804 1.99845 A15 1.92729 0.00142 0.03365 0.00000 0.02632 1.95361 A16 1.96875 0.00192 0.02955 0.00000 0.02368 1.99243 A17 1.91497 0.00428 0.04299 0.00000 0.04775 1.96271 A18 1.86412 -0.00185 -0.02348 0.00000 -0.02558 1.83854 A19 1.96265 -0.00239 -0.03887 0.00000 -0.05607 1.90659 A20 1.98186 0.00925 0.18033 0.00000 0.16370 2.14555 A21 1.97094 0.00601 0.11787 0.00000 0.08723 2.05818 A22 2.00820 0.00493 0.04532 0.00000 0.02505 2.03325 A23 1.97505 0.00388 0.12700 0.00000 0.10627 2.08132 A24 1.92969 0.00553 0.08043 0.00000 0.06357 1.99326 A25 1.83626 -0.01202 -0.15937 0.00000 -0.15622 1.68004 A26 1.93582 0.00291 0.05058 0.00000 0.04849 1.98431 A27 1.93982 0.00254 0.05298 0.00000 0.05247 1.99229 A28 1.91986 0.00467 0.05213 0.00000 0.05458 1.97443 A29 1.96653 0.00438 0.02575 0.00000 0.02481 1.99134 A30 1.86683 -0.00220 -0.01784 0.00000 -0.02182 1.84501 A31 1.96030 0.00487 0.13930 0.00000 0.10782 2.06812 A32 1.97737 0.00593 0.12477 0.00000 0.09157 2.06894 A33 2.00867 0.00288 0.03903 0.00000 0.00942 2.01809 A34 1.94273 0.00361 0.05032 0.00000 0.05068 1.99342 A35 1.87275 -0.00155 -0.03263 0.00000 -0.03391 1.83884 A36 1.95200 -0.00176 -0.01362 0.00000 -0.01421 1.93779 A37 1.90712 -0.00060 -0.00428 0.00000 -0.00183 1.90529 A38 1.91617 0.00019 0.00771 0.00000 0.00546 1.92164 A39 1.87073 -0.00007 -0.01007 0.00000 -0.01057 1.86015 A40 2.05175 0.00788 0.12125 0.00000 0.09897 2.15072 A41 1.99274 0.00509 0.15438 0.00000 0.11832 2.11106 A42 1.91171 0.00229 0.04615 0.00000 0.00009 1.91180 A43 1.93327 -0.00343 -0.01820 0.00000 -0.01904 1.91423 A44 1.91162 0.00071 -0.00166 0.00000 0.00020 1.91182 A45 1.91924 0.00138 0.01884 0.00000 0.01764 1.93687 A46 1.91694 0.00127 0.00867 0.00000 0.00969 1.92663 A47 1.91430 0.00127 0.00921 0.00000 0.00877 1.92307 A48 1.86733 -0.00110 -0.01669 0.00000 -0.01685 1.85048 A49 1.93446 0.00168 0.03398 0.00000 0.03257 1.96703 A50 1.95030 -0.00074 -0.01671 0.00000 -0.01961 1.93070 A51 1.87199 -0.00115 -0.03402 0.00000 -0.03184 1.84015 A52 1.92113 0.00049 0.01709 0.00000 0.01911 1.94024 A53 1.91441 0.00002 0.00996 0.00000 0.00915 1.92355 A54 1.86959 -0.00040 -0.01214 0.00000 -0.01323 1.85636 A55 1.93483 -0.00346 -0.01475 0.00000 -0.02462 1.91021 A56 1.92381 0.00199 0.02213 0.00000 0.02287 1.94668 A57 1.90714 0.00046 -0.00470 0.00000 0.00065 1.90779 A58 1.91317 0.00103 0.00146 0.00000 0.00633 1.91949 A59 1.91618 0.00120 0.01242 0.00000 0.01358 1.92976 A60 1.86750 -0.00113 -0.01654 0.00000 -0.01813 1.84937 D1 -0.95415 0.00021 0.01762 0.00000 0.02352 -0.93063 D2 1.16168 0.00075 0.02388 0.00000 0.02774 1.18942 D3 -3.07771 0.00033 0.00747 0.00000 0.01368 -3.06403 D4 1.15680 0.00020 0.01476 0.00000 0.01634 1.17314 D5 -3.01055 0.00074 0.02102 0.00000 0.02056 -2.98998 D6 -0.96675 0.00032 0.00461 0.00000 0.00650 -0.96025 D7 -3.08385 -0.00069 -0.00467 0.00000 -0.00252 -3.08637 D8 -0.96802 -0.00015 0.00158 0.00000 0.00170 -0.96632 D9 1.07578 -0.00057 -0.01482 0.00000 -0.01236 1.06341 D10 0.91295 -0.00193 -0.02460 0.00000 -0.02446 0.88849 D11 -1.16230 -0.00196 -0.02124 0.00000 -0.02023 -1.18253 D12 3.04643 -0.00274 -0.06317 0.00000 -0.06439 2.98205 D13 -1.19486 -0.00100 -0.01574 0.00000 -0.01397 -1.20883 D14 3.01307 -0.00103 -0.01239 0.00000 -0.00974 3.00333 D15 0.93862 -0.00182 -0.05431 0.00000 -0.05390 0.88472 D16 3.05125 -0.00017 0.01422 0.00000 0.01492 3.06617 D17 0.97600 -0.00020 0.01758 0.00000 0.01916 0.99515 D18 -1.09846 -0.00099 -0.02435 0.00000 -0.02500 -1.12346 D19 0.92601 0.00101 -0.00522 0.00000 0.00459 0.93060 D20 3.07078 -0.00037 -0.02196 0.00000 -0.01713 3.05365 D21 -1.14647 -0.00004 0.00234 0.00000 0.00783 -1.13864 D22 -1.18968 0.00053 -0.01108 0.00000 -0.00406 -1.19374 D23 0.95508 -0.00085 -0.02782 0.00000 -0.02577 0.92931 D24 3.02103 -0.00052 -0.00352 0.00000 -0.00082 3.02020 D25 3.05538 0.00116 0.01622 0.00000 0.02072 3.07610 D26 -1.08304 -0.00023 -0.00052 0.00000 -0.00100 -1.08404 D27 0.98290 0.00011 0.02378 0.00000 0.02396 1.00686 D28 -1.01827 -0.00703 -0.12868 0.00000 -0.11383 -1.13210 D29 1.24693 0.00762 0.14302 0.00000 0.14799 1.39492 D30 3.13820 -0.00599 -0.12349 0.00000 -0.11457 3.02364 D31 -0.87978 0.00866 0.14821 0.00000 0.14725 -0.73253 D32 1.06233 -0.00780 -0.14083 0.00000 -0.13208 0.93025 D33 -2.95565 0.00685 0.13087 0.00000 0.12974 -2.82591 D34 1.14379 0.02216 0.34641 0.00000 0.35353 1.49732 D35 -1.09803 0.00606 0.09736 0.00000 0.09009 -1.00794 D36 -1.12701 0.00590 0.04079 0.00000 0.06239 -1.06461 D37 2.91435 -0.01020 -0.20827 0.00000 -0.20104 2.71331 D38 0.82719 -0.01275 -0.19682 0.00000 -0.22770 0.59949 D39 3.13999 0.00174 0.06451 0.00000 0.05677 -3.08643 D40 3.08821 -0.00225 -0.01871 0.00000 -0.01097 3.07725 D41 -0.88217 0.01224 0.24262 0.00000 0.27350 -0.60867 D42 -1.03514 -0.00918 -0.16405 0.00000 -0.16087 -1.19601 D43 1.05076 -0.01019 -0.16663 0.00000 -0.16801 0.88276 D44 3.13193 -0.00694 -0.13844 0.00000 -0.13905 2.99288 D45 1.22909 0.00570 0.10542 0.00000 0.11187 1.34096 D46 -2.96819 0.00469 0.10284 0.00000 0.10473 -2.86346 D47 -0.88702 0.00794 0.13103 0.00000 0.13369 -0.75333 D48 -3.14012 0.00647 0.11886 0.00000 0.11965 -3.02046 D49 1.05728 0.00608 0.11484 0.00000 0.11473 1.17201 D50 -0.98952 0.00809 0.15550 0.00000 0.15442 -0.83510 D51 0.84586 -0.00983 -0.20077 0.00000 -0.19587 0.64999 D52 -1.23993 -0.01023 -0.20480 0.00000 -0.20079 -1.44073 D53 2.99646 -0.00821 -0.16413 0.00000 -0.16110 2.83536 D54 -3.11095 -0.00178 -0.05609 0.00000 -0.04050 3.13174 D55 0.89696 -0.01885 -0.35976 0.00000 -0.36953 0.52743 D56 -0.82188 0.01416 0.27407 0.00000 0.28291 -0.53897 D57 -3.09715 -0.00291 -0.02959 0.00000 -0.04612 3.13991 D58 -0.91619 0.00016 0.01185 0.00000 0.01407 -0.90212 D59 -3.03325 0.00032 0.01392 0.00000 0.01407 -3.01918 D60 1.20261 0.00042 0.02410 0.00000 0.02411 1.22672 D61 1.14905 0.00006 -0.00047 0.00000 0.00184 1.15089 D62 -0.96801 0.00022 0.00159 0.00000 0.00184 -0.96617 D63 -3.01534 0.00033 0.01178 0.00000 0.01188 -3.00346 D64 -3.08713 -0.00026 -0.01068 0.00000 -0.00887 -3.09599 D65 1.07900 -0.00010 -0.00862 0.00000 -0.00887 1.07013 D66 -0.96833 0.00001 0.00157 0.00000 0.00117 -0.96716 D67 0.85012 -0.00946 -0.19192 0.00000 -0.19259 0.65753 D68 2.99988 -0.00814 -0.15727 0.00000 -0.15815 2.84173 D69 -1.23930 -0.00974 -0.20299 0.00000 -0.20220 -1.44150 D70 -3.12094 0.00800 0.15627 0.00000 0.15242 -2.96852 D71 -0.97118 0.00932 0.19092 0.00000 0.18686 -0.78433 D72 1.07282 0.00773 0.14520 0.00000 0.14281 1.21564 D73 0.97485 0.00068 0.02598 0.00000 0.02282 0.99767 D74 3.09631 0.00102 0.03299 0.00000 0.02943 3.12575 D75 -1.13932 0.00108 0.02306 0.00000 0.02113 -1.11819 D76 3.08877 0.00017 0.01782 0.00000 0.01702 3.10579 D77 -1.07295 0.00051 0.02482 0.00000 0.02363 -1.04932 D78 0.97460 0.00058 0.01489 0.00000 0.01533 0.98994 D79 -1.14686 0.00034 0.00807 0.00000 0.00746 -1.13940 D80 0.97461 0.00068 0.01507 0.00000 0.01407 0.98868 D81 3.02217 0.00074 0.00514 0.00000 0.00577 3.02793 D82 -0.90007 0.00199 0.04160 0.00000 0.03773 -0.86234 D83 -3.02778 0.00106 0.02248 0.00000 0.02112 -3.00666 D84 1.20875 0.00113 0.03441 0.00000 0.03141 1.24017 D85 -3.06657 0.00142 0.02777 0.00000 0.02524 -3.04133 D86 1.08891 0.00049 0.00865 0.00000 0.00863 1.09754 D87 -0.95775 0.00056 0.02058 0.00000 0.01893 -0.93882 D88 1.16376 0.00160 0.02655 0.00000 0.02428 1.18804 D89 -0.96395 0.00068 0.00744 0.00000 0.00767 -0.95628 D90 -3.01060 0.00074 0.01936 0.00000 0.01796 -2.99264 Item Value Threshold Converged? Maximum Force 0.023968 0.000450 NO RMS Force 0.005511 0.000300 NO Maximum Displacement 0.417480 0.001800 NO RMS Displacement 0.098019 0.001200 NO Predicted change in Energy=-2.851863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.033776 -1.364399 0.064483 2 6 0 -4.453913 -1.335997 -0.138691 3 6 0 -3.855569 0.132688 -0.171596 4 6 0 -4.427163 0.637583 1.110451 5 6 0 -5.828617 0.679868 1.007978 6 6 0 -6.539756 -0.550831 1.319487 7 1 0 -2.757100 0.176999 -0.223390 8 1 0 -3.969943 -1.900917 0.680093 9 1 0 -4.181542 -1.853606 -1.070755 10 1 0 -6.497631 -0.934521 -0.840351 11 1 0 -6.405658 -2.397295 0.138447 12 1 0 -6.290284 1.277004 0.211287 13 1 0 -6.238431 -0.993629 2.287133 14 1 0 -7.627607 -0.437691 1.371131 15 1 0 -4.212859 0.704470 -1.047233 16 6 0 -3.819574 0.316619 2.473049 17 6 0 -2.304563 0.183207 2.580727 18 6 0 -4.471089 0.784222 3.624626 19 6 0 -1.800962 -0.313894 3.978634 20 1 0 -1.909066 1.192380 2.392306 21 1 0 -1.908812 -0.461358 1.786448 22 6 0 -3.977816 0.522003 5.003761 23 1 0 -5.565803 0.915324 3.643212 24 6 0 -2.422706 0.569128 5.105758 25 1 0 -0.701717 -0.262580 4.013598 26 1 0 -2.061253 -1.372609 4.137978 27 1 0 -4.440898 1.209771 5.715324 28 1 0 -4.345073 -0.482331 5.259870 29 1 0 -2.100907 0.235426 6.104501 30 1 0 -2.058869 1.604375 5.000225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.593128 0.000000 3 C 2.653599 1.586232 0.000000 4 C 2.771857 2.335828 1.491738 0.000000 5 C 2.260818 2.695992 2.362989 1.405831 0.000000 6 C 1.578905 2.663364 3.145693 2.432915 1.455121 7 H 3.632545 2.274973 1.100582 2.186408 3.347142 8 H 2.219512 1.106240 2.207714 2.615003 3.197284 9 H 2.226850 1.100386 2.204565 3.320243 3.667762 10 H 1.103939 2.197793 2.926885 3.250227 2.543649 11 H 1.100291 2.238854 3.605536 3.750963 3.249307 12 H 2.657886 3.212868 2.717332 2.165312 1.097463 13 H 2.262637 3.030898 3.604437 2.706682 2.145875 14 H 2.259737 3.627513 4.115046 3.386298 2.148763 15 H 2.971847 2.246567 1.105139 2.169332 2.614416 16 C 3.678274 3.155109 2.651278 1.526059 2.512894 17 C 4.757478 3.784563 3.159661 2.621755 3.890909 18 C 4.442204 4.319511 3.900597 2.518831 2.949681 19 C 5.860107 5.003520 4.652447 4.003588 5.102389 20 H 5.382297 4.390317 3.389015 2.879543 4.188307 21 H 4.560261 3.308881 2.824304 2.829618 4.156114 22 C 5.672913 5.488501 5.191419 3.920859 4.406435 23 H 4.268891 4.539553 4.253255 2.790792 2.658753 24 C 6.495599 5.937975 5.485804 4.470460 5.329568 25 H 6.726096 5.698482 5.255366 4.808067 6.017231 26 H 5.689847 4.900618 4.904887 4.336395 5.310611 27 H 6.410586 6.383620 6.013198 4.640307 4.936160 28 H 5.533697 5.466722 5.488049 4.298677 4.650828 29 H 7.383001 6.854447 6.517575 5.523923 6.329921 30 H 6.998218 6.386743 5.669368 4.655518 5.568101 6 7 8 9 10 6 C 0.000000 7 H 4.149541 0.000000 8 H 2.972456 2.570020 0.000000 9 H 3.601618 2.621148 1.764223 0.000000 10 H 2.194058 3.950656 3.104010 2.502413 0.000000 11 H 2.195966 4.479943 2.544107 2.589297 1.762445 12 H 2.152051 3.725901 3.962694 3.986370 2.457596 13 H 1.105987 4.448905 2.924344 4.030604 3.138764 14 H 1.094937 5.161606 3.999634 4.454546 2.532654 15 H 3.548464 1.753904 3.135396 2.558376 2.819446 16 C 3.079377 2.901573 2.855655 4.171264 4.440265 17 C 4.479553 2.840405 3.275587 4.583119 5.525840 18 C 3.372746 4.256019 4.016390 5.393383 5.195860 19 C 5.439060 4.337301 4.254820 5.790873 6.757699 20 H 5.062906 2.931216 4.092356 5.141496 6.002392 21 H 4.655287 2.273003 2.746746 3.907335 5.308598 22 C 4.613934 5.378873 4.956280 6.525701 6.528749 23 H 2.915115 4.835757 4.388400 5.639560 4.938883 24 C 5.704407 5.354008 5.299205 6.863852 7.363571 25 H 6.436150 4.729683 4.947495 6.363270 7.589792 26 H 5.355016 4.680493 3.984868 5.644279 6.682599 27 H 5.179606 6.258604 5.937317 7.449995 7.197570 28 H 4.510870 5.746522 4.809103 6.479503 6.484649 29 H 6.574035 6.362091 6.122210 7.757409 8.302465 30 H 6.186364 5.459953 5.882416 7.302067 7.762791 11 12 13 14 15 11 H 0.000000 12 H 3.676832 0.000000 13 H 2.571983 3.076947 0.000000 14 H 2.617769 2.464518 1.754405 0.000000 15 H 3.979341 2.495468 4.254936 4.337455 0.000000 16 C 4.416279 3.484582 2.757205 4.035383 3.563354 17 C 5.426113 4.764096 4.116607 5.493945 4.132240 18 C 5.100789 3.899126 2.841326 4.066315 4.679670 19 C 6.347506 6.072716 4.797327 6.384685 5.666892 20 H 6.179401 4.894801 4.851092 6.033378 4.168447 21 H 5.165790 4.969943 4.390854 5.733905 3.833737 22 C 6.171548 5.374508 3.845463 5.238129 6.058306 23 H 4.895118 3.526158 2.436284 3.353213 4.886225 24 C 7.024084 6.278144 4.994658 6.484761 6.409545 25 H 7.218639 6.932530 5.845538 7.414934 6.235008 26 H 5.993337 6.350122 4.584546 6.286001 5.985823 27 H 6.926238 5.806822 4.454053 5.633939 6.785243 28 H 5.843122 5.689226 3.561375 5.089137 6.419153 29 H 7.813828 7.305185 5.762115 7.307687 7.471790 30 H 7.651459 6.398904 5.619540 6.953503 6.482380 16 17 18 19 20 16 C 0.000000 17 C 1.524682 0.000000 18 C 1.403301 2.478867 0.000000 19 C 2.595984 1.566802 2.908739 0.000000 20 H 2.103217 1.100160 2.872136 2.190202 0.000000 21 H 2.174323 1.096796 3.390521 2.199785 1.761226 22 C 2.543959 2.964060 1.487982 2.547215 3.398356 23 H 2.185645 3.507215 1.102693 3.974609 3.874694 24 C 2.991013 2.557083 2.536906 1.560993 2.831093 25 H 3.525592 2.195669 3.931318 1.100997 2.490620 26 H 2.952486 2.214677 3.274562 1.101826 3.106397 27 H 3.419958 3.929817 2.133782 3.508121 4.177670 28 H 2.946327 3.432846 2.072212 2.853496 4.118459 29 H 4.018439 3.530040 3.474006 2.216084 3.838353 30 H 3.338416 2.816746 2.895467 2.188588 2.644507 21 22 23 24 25 21 H 0.000000 22 C 3.949541 0.000000 23 H 4.326246 2.127792 0.000000 24 C 3.513375 1.559164 3.483957 0.000000 25 H 2.541021 3.511241 5.018364 2.201443 0.000000 26 H 2.526521 2.830609 4.214416 2.199451 1.759538 27 H 4.963890 1.092608 2.376081 2.203428 4.364076 28 H 4.242695 1.099617 2.461139 2.196545 3.856880 29 H 4.378126 2.194662 4.304150 1.101090 2.564686 30 H 3.823367 2.203157 3.822939 1.102385 2.510142 26 27 28 29 30 26 H 0.000000 27 H 3.849599 0.000000 28 H 2.695750 1.754945 0.000000 29 H 2.540583 2.564442 2.502969 0.000000 30 H 3.099340 2.518162 3.106201 1.759322 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994611 -0.314146 0.858258 2 6 0 2.319000 1.121505 0.715037 3 6 0 1.753882 1.402545 -0.740226 4 6 0 0.902797 0.186618 -0.890094 5 6 0 1.723200 -0.954977 -0.897916 6 6 0 2.073305 -1.511735 0.400091 7 1 0 1.205569 2.351417 -0.841591 8 1 0 1.491029 1.210053 1.443317 9 1 0 3.041895 1.909100 0.975738 10 1 0 3.908319 -0.319853 0.238753 11 1 0 3.324075 -0.496097 1.892177 12 1 0 2.515043 -1.041135 -1.652889 13 1 0 1.196324 -1.673282 1.054318 14 1 0 2.586643 -2.477505 0.348502 15 1 0 2.560355 1.448883 -1.494405 16 6 0 -0.485996 0.064408 -0.269470 17 6 0 -1.353901 1.314534 -0.176847 18 6 0 -1.179835 -1.147008 -0.411984 19 6 0 -2.683748 1.115463 0.627358 20 1 0 -1.596833 1.578308 -1.216923 21 1 0 -0.786622 2.157794 0.235548 22 6 0 -2.532638 -1.384053 0.160576 23 1 0 -0.638888 -2.104822 -0.488811 24 6 0 -3.450908 -0.126874 0.075303 25 1 0 -3.305506 2.019935 0.540515 26 1 0 -2.479246 0.989037 1.702633 27 1 0 -3.003895 -2.249583 -0.311195 28 1 0 -2.361555 -1.658970 1.211437 29 1 0 -4.384876 -0.304812 0.630676 30 1 0 -3.750444 0.063854 -0.968322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8447760 0.5902116 0.5130278 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 409.2923725763 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999450 -0.032775 0.004696 0.002059 Ang= -3.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.959008979587E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0022 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 0.014957673 -0.006016039 0.000075312 2 6 -0.013333229 0.004504292 -0.002162584 3 6 -0.000473365 0.001572944 0.004035940 4 6 -0.022458605 -0.025598213 0.050219437 5 6 0.036921892 0.029396263 -0.017016189 6 6 -0.002208760 -0.011431677 0.010439224 7 1 -0.000970462 -0.005566313 0.000516353 8 1 -0.002052038 0.001548714 -0.000313699 9 1 -0.002871617 0.001112806 -0.000213798 10 1 -0.000195870 -0.000741613 -0.000690076 11 1 0.004299145 -0.000386298 0.000988284 12 1 0.002952144 0.002426872 0.004115897 13 1 0.000587049 -0.005452805 -0.002805377 14 1 -0.003704100 -0.003720862 -0.003551865 15 1 -0.000688945 -0.002739108 -0.000710071 16 6 -0.013166164 0.063387712 0.014729274 17 6 -0.010239438 -0.013100167 0.009348951 18 6 0.000335408 -0.049691578 -0.045245563 19 6 -0.013609479 0.014799222 -0.003733666 20 1 0.004425726 0.003894585 -0.000614129 21 1 0.001035900 -0.003340934 -0.000674892 22 6 0.023753937 0.004798079 -0.003758779 23 1 0.006949249 0.010919408 -0.008919644 24 6 -0.007644987 -0.009814121 -0.011601523 25 1 0.000064577 0.001231614 -0.000108990 26 1 -0.002135369 0.000916845 -0.001375374 27 1 0.000327940 0.005032986 0.005045373 28 1 0.000569892 -0.006692258 0.006010955 29 1 0.000376769 -0.002012945 -0.001196549 30 1 -0.001804875 0.000762591 -0.000832234 ------------------------------------------------------------------- Cartesian Forces: Max 0.063387712 RMS 0.014203158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057591360 RMS 0.007733146 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00556 0.00649 0.00774 0.00807 Eigenvalues --- 0.01072 0.01245 0.01348 0.01596 0.01957 Eigenvalues --- 0.02691 0.02889 0.02998 0.03245 0.04006 Eigenvalues --- 0.04037 0.04421 0.04909 0.04964 0.05037 Eigenvalues --- 0.05354 0.05387 0.05403 0.05841 0.06087 Eigenvalues --- 0.06111 0.06270 0.06746 0.07064 0.07313 Eigenvalues --- 0.07530 0.07761 0.07958 0.07991 0.08537 Eigenvalues --- 0.08709 0.09180 0.09517 0.09638 0.09975 Eigenvalues --- 0.11487 0.12159 0.12163 0.13342 0.14179 Eigenvalues --- 0.14346 0.16327 0.16976 0.17867 0.20446 Eigenvalues --- 0.21615 0.21806 0.22146 0.26396 0.27371 Eigenvalues --- 0.27582 0.27929 0.29050 0.29830 0.29879 Eigenvalues --- 0.30011 0.30214 0.30253 0.31079 0.31174 Eigenvalues --- 0.31382 0.31383 0.31385 0.31385 0.31386 Eigenvalues --- 0.31386 0.31393 0.31424 0.31433 0.31464 Eigenvalues --- 0.31464 0.31465 0.31467 0.31470 0.31471 Eigenvalues --- 0.31475 0.32387 0.46460 0.53277 RFO step: Lambda=-3.47052745D-02 EMin= 2.37413233D-03 Quartic linear search produced a step of -0.02877. Iteration 1 RMS(Cart)= 0.07332285 RMS(Int)= 0.00196414 Iteration 2 RMS(Cart)= 0.00438694 RMS(Int)= 0.00086694 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00086693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01058 -0.02400 -0.00276 -0.05758 -0.06059 2.94999 R2 2.98370 -0.00066 -0.00222 0.00008 -0.00204 2.98166 R3 2.08614 0.00036 0.00064 0.00059 0.00123 2.08737 R4 2.07925 -0.00102 0.00074 -0.00291 -0.00218 2.07707 R5 2.99754 -0.00673 -0.00249 -0.01852 -0.02063 2.97691 R6 2.09049 -0.00192 0.00056 -0.00517 -0.00462 2.08588 R7 2.07943 -0.00105 0.00074 -0.00297 -0.00223 2.07720 R8 2.81898 0.00239 0.00169 0.00067 0.00214 2.82111 R9 2.07980 -0.00122 0.00073 -0.00366 -0.00293 2.07687 R10 2.08841 -0.00063 0.00059 -0.00189 -0.00130 2.08711 R11 2.65664 -0.02878 -0.00093 -0.05437 -0.05487 2.60177 R12 2.88383 -0.04705 0.00050 -0.13500 -0.13450 2.74933 R13 2.74978 0.02781 0.00300 0.07310 0.07568 2.82546 R14 2.07390 -0.00291 0.00087 -0.00806 -0.00719 2.06671 R15 2.09001 -0.00011 0.00056 -0.00058 -0.00002 2.08999 R16 2.06913 0.00313 0.00093 0.00758 0.00852 2.07765 R17 2.88123 -0.01350 0.00070 -0.04223 -0.04106 2.84017 R18 2.65185 -0.05759 -0.00160 -0.09523 -0.09632 2.55553 R19 2.96083 -0.02073 -0.00182 -0.05432 -0.05616 2.90467 R20 2.07900 0.00527 0.00077 0.01322 0.01399 2.09299 R21 2.07264 0.00283 0.00087 0.00675 0.00761 2.08026 R22 2.81188 0.00850 0.00201 0.02082 0.02288 2.83475 R23 2.08379 -0.00575 0.00065 -0.01571 -0.01506 2.06873 R24 2.94985 -0.01936 -0.00161 -0.04634 -0.04843 2.90142 R25 2.08058 0.00012 0.00071 0.00007 0.00078 2.08136 R26 2.08215 -0.00058 0.00071 -0.00174 -0.00103 2.08112 R27 2.94639 -0.01592 -0.00155 -0.04031 -0.04231 2.90408 R28 2.06473 0.00631 0.00101 0.01578 0.01680 2.08153 R29 2.07797 0.00732 0.00079 0.01847 0.01926 2.09724 R30 2.08076 -0.00037 0.00071 -0.00116 -0.00045 2.08031 R31 2.08321 0.00020 0.00069 0.00031 0.00100 2.08421 A1 1.99323 -0.00227 -0.00090 -0.00188 -0.00291 1.99032 A2 1.88096 0.00042 0.00051 -0.00094 -0.00062 1.88033 A3 1.93958 -0.00146 -0.00052 -0.01540 -0.01562 1.92396 A4 1.89251 0.00038 0.00034 0.00021 0.00074 1.89325 A5 1.89860 0.00281 0.00022 0.01320 0.01328 1.91189 A6 1.85317 0.00029 0.00044 0.00547 0.00583 1.85900 A7 1.97493 0.00342 -0.00044 0.01472 0.01457 1.98950 A8 1.90747 -0.00195 -0.00006 -0.01275 -0.01313 1.89434 A9 1.92314 -0.00208 -0.00020 -0.01016 -0.01032 1.91282 A10 1.89985 -0.00172 0.00017 -0.01036 -0.01003 1.88982 A11 1.90138 0.00063 0.00013 0.00871 0.00861 1.90999 A12 1.85296 0.00160 0.00046 0.00957 0.01003 1.86299 A13 1.72239 0.00436 0.00365 0.00717 0.01076 1.73315 A14 1.99845 -0.00642 -0.00167 -0.03098 -0.03316 1.96530 A15 1.95361 -0.00096 -0.00076 -0.01257 -0.01300 1.94061 A16 1.99243 0.00083 -0.00068 0.01009 0.00972 2.00216 A17 1.96271 -0.00052 -0.00137 0.01098 0.00937 1.97208 A18 1.83854 0.00243 0.00074 0.01379 0.01409 1.85264 A19 1.90659 -0.00248 0.00161 -0.01146 -0.00953 1.89706 A20 2.14555 -0.00800 -0.00471 -0.01413 -0.01952 2.12603 A21 2.05818 0.01135 -0.00251 0.05468 0.05295 2.11113 A22 2.03325 -0.01004 -0.00072 -0.04194 -0.04214 1.99112 A23 2.08132 0.00270 -0.00306 0.01373 0.01142 2.09274 A24 1.99326 0.00657 -0.00183 0.03890 0.03710 2.03037 A25 1.68004 0.00375 0.00449 0.01380 0.01788 1.69792 A26 1.98431 -0.00383 -0.00139 -0.03671 -0.03794 1.94636 A27 1.99229 -0.00505 -0.00151 -0.02703 -0.02914 1.96315 A28 1.97443 0.00050 -0.00157 0.01553 0.01400 1.98844 A29 1.99134 0.00211 -0.00071 0.02168 0.02155 2.01289 A30 1.84501 0.00227 0.00063 0.01141 0.01075 1.85576 A31 2.06812 -0.00730 -0.00310 -0.00642 -0.01353 2.05459 A32 2.06894 -0.00137 -0.00263 0.02261 0.01643 2.08537 A33 2.01809 0.01168 -0.00027 0.05821 0.05728 2.07538 A34 1.99342 -0.00248 -0.00146 -0.01136 -0.01319 1.98023 A35 1.83884 0.00146 0.00098 0.01239 0.01403 1.85288 A36 1.93779 0.00236 0.00041 0.00842 0.00831 1.94610 A37 1.90529 -0.00010 0.00005 -0.00536 -0.00546 1.89983 A38 1.92164 -0.00107 -0.00016 -0.00473 -0.00446 1.91718 A39 1.86015 0.00005 0.00030 0.00195 0.00211 1.86227 A40 2.15072 -0.00340 -0.00285 -0.00222 -0.00831 2.14241 A41 2.11106 -0.00388 -0.00340 0.00907 0.00116 2.11222 A42 1.91180 0.01077 0.00000 0.07047 0.06773 1.97953 A43 1.91423 -0.00030 0.00055 0.00336 0.00250 1.91673 A44 1.91182 -0.00160 -0.00001 -0.01032 -0.00954 1.90228 A45 1.93687 0.00070 -0.00051 -0.00058 -0.00102 1.93586 A46 1.92663 0.00159 -0.00028 0.00346 0.00297 1.92960 A47 1.92307 -0.00128 -0.00025 -0.00490 -0.00410 1.91897 A48 1.85048 0.00094 0.00048 0.00902 0.00928 1.85976 A49 1.96703 -0.00114 -0.00094 -0.00111 -0.00280 1.96423 A50 1.93070 0.00249 0.00056 0.01378 0.01499 1.94568 A51 1.84015 0.00319 0.00092 0.02176 0.02248 1.86263 A52 1.94024 -0.00161 -0.00055 -0.01177 -0.01288 1.92736 A53 1.92355 -0.00306 -0.00026 -0.02253 -0.02186 1.90169 A54 1.85636 0.00041 0.00038 0.00127 0.00110 1.85745 A55 1.91021 -0.00338 0.00071 -0.00215 -0.00063 1.90958 A56 1.94668 0.00084 -0.00066 -0.00563 -0.00620 1.94049 A57 1.90779 0.00075 -0.00002 0.00249 0.00185 1.90964 A58 1.91949 0.00013 -0.00018 -0.00588 -0.00603 1.91346 A59 1.92976 0.00148 -0.00039 0.00277 0.00180 1.93156 A60 1.84937 0.00037 0.00052 0.00879 0.00946 1.85883 D1 -0.93063 0.00229 -0.00068 0.02910 0.02823 -0.90241 D2 1.18942 0.00099 -0.00080 0.01663 0.01568 1.20510 D3 -3.06403 0.00060 -0.00039 0.01495 0.01443 -3.04960 D4 1.17314 0.00162 -0.00047 0.02751 0.02687 1.20002 D5 -2.98998 0.00033 -0.00059 0.01504 0.01432 -2.97566 D6 -0.96025 -0.00007 -0.00019 0.01336 0.01308 -0.94718 D7 -3.08637 0.00142 0.00007 0.02516 0.02508 -3.06129 D8 -0.96632 0.00012 -0.00005 0.01268 0.01253 -0.95379 D9 1.06341 -0.00027 0.00036 0.01100 0.01128 1.07470 D10 0.88849 -0.00112 0.00070 -0.01531 -0.01499 0.87350 D11 -1.18253 -0.00240 0.00058 -0.02752 -0.02678 -1.20931 D12 2.98205 0.00156 0.00185 0.00748 0.00871 2.99076 D13 -1.20883 -0.00045 0.00040 -0.01305 -0.01285 -1.22168 D14 3.00333 -0.00173 0.00028 -0.02526 -0.02464 2.97869 D15 0.88472 0.00223 0.00155 0.00974 0.01086 0.89558 D16 3.06617 -0.00248 -0.00043 -0.02658 -0.02728 3.03889 D17 0.99515 -0.00376 -0.00055 -0.03879 -0.03907 0.95608 D18 -1.12346 0.00020 0.00072 -0.00380 -0.00357 -1.12703 D19 0.93060 -0.00078 -0.00013 -0.00727 -0.00787 0.92272 D20 3.05365 0.00001 0.00049 -0.00499 -0.00492 3.04873 D21 -1.13864 -0.00217 -0.00023 -0.01880 -0.01923 -1.15787 D22 -1.19374 0.00066 0.00012 0.00659 0.00644 -1.18730 D23 0.92931 0.00144 0.00074 0.00886 0.00939 0.93870 D24 3.02020 -0.00073 0.00002 -0.00495 -0.00492 3.01529 D25 3.07610 -0.00064 -0.00060 -0.00387 -0.00464 3.07146 D26 -1.08404 0.00014 0.00003 -0.00159 -0.00169 -1.08572 D27 1.00686 -0.00204 -0.00069 -0.01540 -0.01600 0.99086 D28 -1.13210 -0.00571 0.00327 -0.03146 -0.02874 -1.16085 D29 1.39492 0.00003 -0.00426 0.03423 0.02905 1.42397 D30 3.02364 -0.00119 0.00330 -0.00375 -0.00047 3.02317 D31 -0.73253 0.00456 -0.00424 0.06194 0.05732 -0.67520 D32 0.93025 -0.00462 0.00380 -0.03766 -0.03400 0.89626 D33 -2.82591 0.00113 -0.00373 0.02803 0.02379 -2.80211 D34 1.49732 -0.00322 -0.01017 0.01285 0.00242 1.49974 D35 -1.00794 -0.00421 -0.00259 -0.01769 -0.02025 -1.02819 D36 -1.06461 -0.00122 -0.00179 -0.02311 -0.02608 -1.09070 D37 2.71331 -0.00220 0.00578 -0.05366 -0.04875 2.66456 D38 0.59949 -0.00637 0.00655 -0.13290 -0.12544 0.47406 D39 -3.08643 0.00310 -0.00163 0.02991 0.02761 -3.05881 D40 3.07725 -0.00539 0.00032 -0.08589 -0.08492 2.99233 D41 -0.60867 0.00409 -0.00787 0.07691 0.06813 -0.54054 D42 -1.19601 -0.00097 0.00463 -0.00237 0.00178 -1.19423 D43 0.88276 -0.00312 0.00483 -0.03122 -0.02676 0.85600 D44 2.99288 0.00191 0.00400 0.01267 0.01666 3.00954 D45 1.34096 -0.00104 -0.00322 0.01943 0.01566 1.35662 D46 -2.86346 -0.00319 -0.00301 -0.00942 -0.01288 -2.87634 D47 -0.75333 0.00184 -0.00385 0.03447 0.03053 -0.72280 D48 -3.02046 0.00337 -0.00344 0.06393 0.06065 -2.95981 D49 1.17201 0.00392 -0.00330 0.06871 0.06561 1.23762 D50 -0.83510 0.00192 -0.00444 0.05551 0.05106 -0.78404 D51 0.64999 -0.00206 0.00563 -0.08412 -0.07923 0.57076 D52 -1.44073 -0.00151 0.00578 -0.07933 -0.07426 -1.51499 D53 2.83536 -0.00352 0.00463 -0.09253 -0.08882 2.74653 D54 3.13174 0.00222 0.00116 -0.00365 -0.00521 3.12653 D55 0.52743 -0.00883 0.01063 -0.20020 -0.18930 0.33814 D56 -0.53897 0.00577 -0.00814 0.13525 0.12798 -0.41099 D57 3.13991 -0.00527 0.00133 -0.06130 -0.05611 3.08380 D58 -0.90212 0.00204 -0.00040 0.01668 0.01507 -0.88705 D59 -3.01918 0.00128 -0.00040 0.01682 0.01586 -3.00331 D60 1.22672 0.00068 -0.00069 0.01240 0.01092 1.23764 D61 1.15089 0.00227 -0.00005 0.02151 0.02079 1.17168 D62 -0.96617 0.00151 -0.00005 0.02165 0.02158 -0.94458 D63 -3.00346 0.00091 -0.00034 0.01723 0.01664 -2.98682 D64 -3.09599 0.00166 0.00026 0.01803 0.01764 -3.07835 D65 1.07013 0.00090 0.00026 0.01817 0.01844 1.08857 D66 -0.96716 0.00030 -0.00003 0.01375 0.01350 -0.95366 D67 0.65753 -0.00427 0.00554 -0.10572 -0.09998 0.55755 D68 2.84173 -0.00532 0.00455 -0.11141 -0.10752 2.73421 D69 -1.44150 -0.00194 0.00582 -0.09162 -0.08612 -1.52762 D70 -2.96852 0.00225 -0.00438 0.05762 0.05554 -2.91298 D71 -0.78433 0.00120 -0.00538 0.05194 0.04800 -0.73632 D72 1.21564 0.00458 -0.00411 0.07173 0.06940 1.28504 D73 0.99767 0.00240 -0.00066 0.03631 0.03491 1.03258 D74 3.12575 0.00080 -0.00085 0.02370 0.02285 -3.13459 D75 -1.11819 0.00222 -0.00061 0.03269 0.03193 -1.08625 D76 3.10579 0.00123 -0.00049 0.02786 0.02656 3.13235 D77 -1.04932 -0.00036 -0.00068 0.01525 0.01450 -1.03481 D78 0.98994 0.00105 -0.00044 0.02424 0.02358 1.01352 D79 -1.13940 0.00257 -0.00021 0.03803 0.03723 -1.10217 D80 0.98868 0.00097 -0.00040 0.02541 0.02517 1.01385 D81 3.02793 0.00238 -0.00017 0.03441 0.03425 3.06218 D82 -0.86234 0.00075 -0.00109 0.01208 0.01173 -0.85061 D83 -3.00666 0.00185 -0.00061 0.02438 0.02376 -2.98290 D84 1.24017 0.00043 -0.00090 0.01553 0.01476 1.25492 D85 -3.04133 -0.00043 -0.00073 0.00384 0.00404 -3.03729 D86 1.09754 0.00068 -0.00025 0.01614 0.01606 1.11360 D87 -0.93882 -0.00074 -0.00054 0.00729 0.00706 -0.93176 D88 1.18804 0.00200 -0.00070 0.02375 0.02366 1.21170 D89 -0.95628 0.00310 -0.00022 0.03605 0.03569 -0.92060 D90 -2.99264 0.00168 -0.00052 0.02720 0.02669 -2.96595 Item Value Threshold Converged? Maximum Force 0.057591 0.000450 NO RMS Force 0.007733 0.000300 NO Maximum Displacement 0.279568 0.001800 NO RMS Displacement 0.076826 0.001200 NO Predicted change in Energy=-2.240469D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.957046 -1.389239 0.101306 2 6 0 -4.407710 -1.299753 -0.067451 3 6 0 -3.848885 0.173050 -0.080720 4 6 0 -4.459671 0.674311 1.185903 5 6 0 -5.826757 0.719240 1.028980 6 6 0 -6.518074 -0.572127 1.328951 7 1 0 -2.750712 0.207948 -0.106563 8 1 0 -3.931826 -1.843089 0.767230 9 1 0 -4.107269 -1.813264 -0.991730 10 1 0 -6.419312 -0.995955 -0.821601 11 1 0 -6.270353 -2.439481 0.184603 12 1 0 -6.264668 1.330939 0.235163 13 1 0 -6.218595 -1.028388 2.290887 14 1 0 -7.616553 -0.526790 1.337080 15 1 0 -4.194800 0.723236 -0.973722 16 6 0 -3.864009 0.401676 2.484959 17 6 0 -2.379291 0.174710 2.539476 18 6 0 -4.506870 0.795251 3.607732 19 6 0 -1.890139 -0.350942 3.898537 20 1 0 -1.909653 1.159012 2.346387 21 1 0 -2.044257 -0.498760 1.735731 22 6 0 -3.969376 0.535630 4.983943 23 1 0 -5.577706 1.022316 3.594534 24 6 0 -2.433194 0.537871 5.026568 25 1 0 -0.788761 -0.355375 3.905821 26 1 0 -2.209194 -1.393335 4.054863 27 1 0 -4.375394 1.250506 5.717018 28 1 0 -4.337011 -0.466877 5.286443 29 1 0 -2.089970 0.185013 6.011235 30 1 0 -2.041896 1.562075 4.906925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561066 0.000000 3 C 2.630251 1.575313 0.000000 4 C 2.770689 2.338915 1.492868 0.000000 5 C 2.307214 2.700405 2.332754 1.376797 0.000000 6 C 1.577826 2.633062 3.109185 2.410622 1.495169 7 H 3.588146 2.240611 1.099031 2.192830 3.318574 8 H 2.179667 1.103798 2.188769 2.605995 3.197625 9 H 2.190023 1.099205 2.200487 3.324801 3.667899 10 H 1.104590 2.169695 2.919344 3.264974 2.591846 11 H 1.099140 2.198169 3.572005 3.738565 3.299586 12 H 2.740787 3.234256 2.697499 2.143148 1.093657 13 H 2.234476 2.985749 3.561390 2.685887 2.190925 14 H 2.241632 3.587039 4.085982 3.381035 2.202472 15 H 2.953599 2.226914 1.104453 2.176357 2.583432 16 C 3.642798 3.115327 2.575889 1.454884 2.464366 17 C 4.603361 3.617263 3.004186 2.531746 3.803043 18 C 4.378358 4.231529 3.797994 2.425306 2.897902 19 C 5.660102 4.792439 4.466065 3.874535 4.987646 20 H 5.283499 4.255871 3.259385 2.843282 4.156040 21 H 4.332922 3.078793 2.647168 2.740917 4.036128 22 C 5.612138 5.392341 5.079055 3.832066 4.373249 23 H 4.261705 4.491216 4.149406 2.678174 2.595370 24 C 6.355272 5.764079 5.312407 4.344644 5.246892 25 H 6.500336 5.456696 5.053326 4.683352 5.900205 26 H 5.447662 4.672869 4.716481 4.191746 5.167756 27 H 6.403600 6.321783 5.920464 4.568382 4.936233 28 H 5.510073 5.418750 5.427173 4.258143 4.663926 29 H 7.236007 6.672845 6.340807 5.398029 6.250747 30 H 6.865320 6.207378 5.483721 4.525457 5.483976 6 7 8 9 10 6 C 0.000000 7 H 4.106365 0.000000 8 H 2.935908 2.522954 0.000000 9 H 3.569028 2.590186 1.767939 0.000000 10 H 2.194141 3.926740 3.070766 2.458145 0.000000 11 H 2.204067 4.413788 2.482709 2.540637 1.765899 12 H 2.209580 3.704831 3.974883 4.005702 2.560293 13 H 1.105977 4.393462 2.866109 3.981118 3.119122 14 H 1.099443 5.128386 3.954059 4.403798 2.512649 15 H 3.518220 1.761498 3.112249 2.538074 2.815530 16 C 3.054293 2.827180 2.827395 4.129467 4.406391 17 C 4.376375 2.672187 3.102053 4.405379 5.384149 18 C 3.332792 4.150302 3.919179 5.302743 5.146342 19 C 5.298064 4.134462 4.024932 5.564959 6.573367 20 H 5.026885 2.762041 3.949118 4.980660 5.917521 21 H 4.492871 2.095844 2.511599 3.663739 5.091979 22 C 4.591509 5.244595 4.841527 6.422226 6.484773 23 H 2.925646 4.727918 4.348921 5.588964 4.927876 24 C 5.620562 5.153514 5.104589 6.674599 7.241743 25 H 6.285879 4.501757 4.684325 6.092942 7.379835 26 H 5.164439 4.491639 3.738753 5.408062 6.454680 27 H 5.212312 6.135195 5.853844 7.380100 7.209558 28 H 4.519940 5.661823 4.741457 6.425029 6.474882 29 H 6.488848 6.153419 5.916521 7.556727 8.174688 30 H 6.114972 5.241292 5.683665 7.103014 7.649921 11 12 13 14 15 11 H 0.000000 12 H 3.770763 0.000000 13 H 2.535803 3.129624 0.000000 14 H 2.607460 2.548130 1.765116 0.000000 15 H 3.956313 2.472865 4.221565 4.314019 0.000000 16 C 4.376562 3.418812 2.761670 4.032525 3.489312 17 C 5.245930 4.662926 4.031066 5.419111 3.992432 18 C 5.029033 3.840707 2.826613 4.071090 4.592635 19 C 6.110776 5.948575 4.666798 6.275652 5.495838 20 H 6.052947 4.842828 4.832679 6.035672 4.054002 21 H 4.902273 4.838530 4.244267 5.586607 3.668684 22 C 6.097495 5.334022 3.841574 5.265951 5.964880 23 H 4.908302 3.442751 2.513090 3.413608 4.782347 24 C 6.858064 6.186009 4.926092 6.450816 6.256285 25 H 6.945416 6.804627 5.704740 7.297023 6.047681 26 H 5.706693 6.201503 4.395463 6.113655 5.805961 27 H 6.914802 5.798841 4.508782 5.731295 6.713914 28 H 5.801530 5.697669 3.581760 5.133854 6.373873 29 H 7.636308 7.218327 5.688486 7.273067 7.315027 30 H 7.496174 6.301633 5.567671 6.941465 6.318280 16 17 18 19 20 16 C 0.000000 17 C 1.502955 0.000000 18 C 1.352328 2.460251 0.000000 19 C 2.541811 1.537084 2.871517 0.000000 20 H 2.100541 1.107563 2.910129 2.165528 0.000000 21 H 2.164168 1.100825 3.353105 2.173323 1.771787 22 C 2.504789 2.938376 1.500087 2.507458 3.404081 23 H 2.133801 3.472959 1.094725 3.946696 3.877005 24 C 2.919856 2.514045 2.525762 1.535367 2.800586 25 H 3.471185 2.162793 3.903477 1.101410 2.445731 26 H 2.902598 2.187258 3.204552 1.101280 3.085951 27 H 3.380567 3.903657 2.161859 3.471024 4.177249 28 H 2.970930 3.433675 2.107105 2.815476 4.144817 29 H 3.953325 3.483809 3.462748 2.188760 3.796353 30 H 3.245388 2.764676 2.889986 2.167835 2.595438 21 22 23 24 25 21 H 0.000000 22 C 3.914962 0.000000 23 H 4.272480 2.180378 0.000000 24 C 3.472101 1.536775 3.489035 0.000000 25 H 2.511199 3.474557 4.992888 2.181312 0.000000 26 H 2.491153 2.771703 4.170629 2.173464 1.765561 27 H 4.934043 1.101498 2.450013 2.180989 4.327034 28 H 4.226735 1.109811 2.572854 2.168310 3.809018 29 H 4.330078 2.170352 4.325023 1.100854 2.533364 30 H 3.781999 2.185109 3.809942 1.102916 2.499834 26 27 28 29 30 26 H 0.000000 27 H 3.800668 0.000000 28 H 2.627302 1.770952 0.000000 29 H 2.516503 2.538701 2.449382 0.000000 30 H 3.080333 2.489687 3.086783 1.765818 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930435 -0.242112 0.894647 2 6 0 2.233536 1.137444 0.675360 3 6 0 1.670517 1.346288 -0.781006 4 6 0 0.850995 0.104479 -0.903274 5 6 0 1.695514 -0.982873 -0.907984 6 6 0 2.057138 -1.480428 0.454807 7 1 0 1.104368 2.282543 -0.884788 8 1 0 1.393956 1.223501 1.386746 9 1 0 2.936324 1.947804 0.915476 10 1 0 3.864163 -0.244982 0.304510 11 1 0 3.225772 -0.355782 1.947246 12 1 0 2.468278 -1.069760 -1.676991 13 1 0 1.189138 -1.623286 1.125144 14 1 0 2.622939 -2.422855 0.476653 15 1 0 2.488299 1.398132 -1.521520 16 6 0 -0.487294 0.010268 -0.340427 17 6 0 -1.274912 1.281834 -0.193277 18 6 0 -1.150487 -1.167058 -0.393985 19 6 0 -2.558677 1.114025 0.635225 20 1 0 -1.549654 1.594816 -1.219559 21 1 0 -0.659909 2.090717 0.230153 22 6 0 -2.524296 -1.351437 0.179526 23 1 0 -0.616014 -2.108860 -0.554518 24 6 0 -3.372623 -0.072523 0.099550 25 1 0 -3.146494 2.043686 0.577723 26 1 0 -2.322200 0.957576 1.699378 27 1 0 -3.051110 -2.192747 -0.297928 28 1 0 -2.390590 -1.629342 1.245627 29 1 0 -4.302114 -0.208715 0.673465 30 1 0 -3.674226 0.130118 -0.941794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8623836 0.6162234 0.5376890 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 413.4471646149 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.012717 -0.001138 0.000903 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.752523828600E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 0.003709413 0.000124328 0.000634576 2 6 -0.004099477 0.000214417 -0.002042911 3 6 0.003243422 0.002824827 -0.006395557 4 6 -0.009001491 -0.013118190 0.009229410 5 6 -0.007478697 0.004728173 -0.010102044 6 6 0.002362913 0.003536690 0.001694204 7 1 0.000479022 -0.002390843 -0.000088180 8 1 0.000899703 -0.001097471 0.000709920 9 1 -0.000179450 0.000469175 -0.001468116 10 1 -0.001901838 -0.000580329 -0.000561675 11 1 0.001034142 -0.000771045 0.001694380 12 1 -0.000537908 -0.001829946 0.003410119 13 1 0.000333775 -0.000528303 -0.002165053 14 1 0.000838986 0.000149792 -0.002318135 15 1 0.000149649 -0.001038594 -0.000792463 16 6 0.009923053 0.029187276 0.004734332 17 6 0.003079879 -0.007171423 0.001063861 18 6 -0.012833624 -0.023588913 0.006298847 19 6 0.000086032 0.003044120 -0.000515567 20 1 0.003243792 0.001872829 -0.001976398 21 1 0.001010161 -0.002223033 -0.001418686 22 6 0.003353119 0.003157832 -0.002614946 23 1 0.003314568 0.007198399 -0.001340313 24 6 -0.001589370 -0.001896617 -0.000708551 25 1 0.002209288 -0.000634102 0.001233130 26 1 -0.001005361 -0.001820904 -0.000869375 27 1 -0.000498253 0.002085580 0.000489565 28 1 -0.001171125 -0.001108320 0.002606340 29 1 0.001697729 -0.000873452 0.001109465 30 1 -0.000672052 0.002078047 0.000469819 ------------------------------------------------------------------- Cartesian Forces: Max 0.029187276 RMS 0.005424645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010544214 RMS 0.002070883 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= -2.06D-02 DEPred=-2.24D-02 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 5.12D-01 DXNew= 8.4853D-01 1.5369D+00 Trust test= 9.22D-01 RLast= 5.12D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00533 0.00642 0.00762 0.00807 Eigenvalues --- 0.01045 0.01098 0.01329 0.01550 0.01868 Eigenvalues --- 0.02657 0.02879 0.02995 0.03223 0.04014 Eigenvalues --- 0.04048 0.04476 0.04940 0.05020 0.05047 Eigenvalues --- 0.05396 0.05420 0.05442 0.05894 0.06129 Eigenvalues --- 0.06327 0.06368 0.06762 0.07005 0.07282 Eigenvalues --- 0.07376 0.07695 0.07929 0.07993 0.08645 Eigenvalues --- 0.08687 0.09150 0.09435 0.09513 0.10008 Eigenvalues --- 0.11658 0.12138 0.12193 0.13325 0.14184 Eigenvalues --- 0.15043 0.16162 0.17449 0.17987 0.20149 Eigenvalues --- 0.21722 0.22320 0.23067 0.26206 0.27250 Eigenvalues --- 0.27603 0.27853 0.29087 0.29722 0.29883 Eigenvalues --- 0.30146 0.30197 0.30243 0.31075 0.31135 Eigenvalues --- 0.31349 0.31384 0.31384 0.31385 0.31385 Eigenvalues --- 0.31386 0.31393 0.31424 0.31442 0.31445 Eigenvalues --- 0.31464 0.31464 0.31467 0.31468 0.31471 Eigenvalues --- 0.31475 0.35566 0.47428 0.57463 RFO step: Lambda=-9.41407969D-03 EMin= 2.37941583D-03 Quartic linear search produced a step of 0.14947. Iteration 1 RMS(Cart)= 0.07829517 RMS(Int)= 0.00271263 Iteration 2 RMS(Cart)= 0.00530950 RMS(Int)= 0.00114840 Iteration 3 RMS(Cart)= 0.00001479 RMS(Int)= 0.00114836 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94999 -0.00375 -0.00906 -0.01081 -0.02024 2.92975 R2 2.98166 -0.00080 -0.00030 -0.00137 -0.00176 2.97990 R3 2.08737 0.00106 0.00018 0.00364 0.00382 2.09119 R4 2.07707 0.00057 -0.00033 0.00200 0.00167 2.07875 R5 2.97691 -0.00059 -0.00308 -0.00014 -0.00317 2.97374 R6 2.08588 0.00146 -0.00069 0.00504 0.00435 2.09023 R7 2.07720 0.00097 -0.00033 0.00331 0.00298 2.08018 R8 2.82111 0.01054 0.00032 0.04000 0.04036 2.86147 R9 2.07687 0.00040 -0.00044 0.00160 0.00117 2.07803 R10 2.08711 0.00008 -0.00019 0.00034 0.00015 2.08726 R11 2.60177 0.00627 -0.00820 0.01534 0.00759 2.60936 R12 2.74933 0.01006 -0.02010 0.04103 0.02093 2.77026 R13 2.82546 -0.00228 0.01131 -0.00835 0.00291 2.82837 R14 2.06671 -0.00328 -0.00107 -0.01073 -0.01180 2.05491 R15 2.08999 -0.00157 0.00000 -0.00521 -0.00521 2.08478 R16 2.07765 -0.00085 0.00127 -0.00286 -0.00159 2.07606 R17 2.84017 0.00781 -0.00614 0.03259 0.02695 2.86712 R18 2.55553 0.00360 -0.01440 0.01098 -0.00267 2.55286 R19 2.90467 0.00107 -0.00839 0.00351 -0.00516 2.89951 R20 2.09299 0.00338 0.00209 0.01124 0.01333 2.10632 R21 2.08026 0.00270 0.00114 0.00911 0.01025 2.09051 R22 2.83475 0.00022 0.00342 0.00298 0.00669 2.84145 R23 2.06873 -0.00173 -0.00225 -0.00512 -0.00737 2.06136 R24 2.90142 0.00126 -0.00724 0.00421 -0.00371 2.89771 R25 2.08136 0.00222 0.00012 0.00746 0.00757 2.08894 R26 2.08112 0.00189 -0.00015 0.00642 0.00626 2.08738 R27 2.90408 0.00128 -0.00632 0.00356 -0.00323 2.90085 R28 2.08153 0.00186 0.00251 0.00608 0.00859 2.09012 R29 2.09724 0.00210 0.00288 0.00686 0.00974 2.10698 R30 2.08031 0.00180 -0.00007 0.00607 0.00600 2.08631 R31 2.08421 0.00164 0.00015 0.00551 0.00566 2.08987 A1 1.99032 0.00149 -0.00043 0.00775 0.00707 1.99739 A2 1.88033 0.00086 -0.00009 0.01116 0.01100 1.89134 A3 1.92396 -0.00128 -0.00233 -0.00965 -0.01174 1.91223 A4 1.89325 -0.00187 0.00011 -0.00697 -0.00684 1.88641 A5 1.91189 0.00033 0.00199 -0.00482 -0.00279 1.90909 A6 1.85900 0.00038 0.00087 0.00257 0.00342 1.86242 A7 1.98950 -0.00001 0.00218 0.00260 0.00450 1.99400 A8 1.89434 0.00055 -0.00196 -0.00070 -0.00264 1.89170 A9 1.91282 -0.00046 -0.00154 0.00003 -0.00140 1.91142 A10 1.88982 -0.00097 -0.00150 -0.00565 -0.00703 1.88279 A11 1.90999 0.00074 0.00129 0.00138 0.00273 1.91271 A12 1.86299 0.00015 0.00150 0.00227 0.00373 1.86671 A13 1.73315 0.00059 0.00161 0.01168 0.01327 1.74642 A14 1.96530 -0.00143 -0.00496 -0.01809 -0.02341 1.94189 A15 1.94061 -0.00109 -0.00194 -0.01342 -0.01525 1.92536 A16 2.00216 0.00035 0.00145 0.01012 0.01178 2.01393 A17 1.97208 0.00087 0.00140 0.00585 0.00727 1.97935 A18 1.85264 0.00057 0.00211 0.00257 0.00420 1.85684 A19 1.89706 -0.00430 -0.00142 -0.01472 -0.01660 1.88046 A20 2.12603 -0.00052 -0.00292 0.00877 0.00430 2.13033 A21 2.11113 0.00608 0.00791 0.03941 0.04685 2.15798 A22 1.99112 -0.00362 -0.00630 -0.02035 -0.02639 1.96473 A23 2.09274 0.00358 0.00171 0.01531 0.01698 2.10972 A24 2.03037 -0.00005 0.00555 -0.00790 -0.00270 2.02767 A25 1.69792 0.00280 0.00267 0.02078 0.02320 1.72112 A26 1.94636 -0.00123 -0.00567 -0.01112 -0.01659 1.92978 A27 1.96315 -0.00224 -0.00435 -0.01906 -0.02380 1.93935 A28 1.98844 -0.00027 0.00209 0.00048 0.00264 1.99108 A29 2.01289 -0.00079 0.00322 -0.00228 0.00142 2.01431 A30 1.85576 0.00150 0.00161 0.00942 0.01048 1.86624 A31 2.05459 -0.00021 -0.00202 0.01248 0.00385 2.05844 A32 2.08537 0.00140 0.00246 0.02151 0.01743 2.10280 A33 2.07538 0.00048 0.00856 0.02360 0.02793 2.10331 A34 1.98023 -0.00134 -0.00197 -0.00628 -0.00876 1.97147 A35 1.85288 0.00088 0.00210 0.01474 0.01733 1.87020 A36 1.94610 0.00116 0.00124 0.00384 0.00481 1.95091 A37 1.89983 0.00012 -0.00082 0.00258 0.00192 1.90175 A38 1.91718 -0.00012 -0.00067 -0.00741 -0.00792 1.90925 A39 1.86227 -0.00066 0.00032 -0.00677 -0.00659 1.85567 A40 2.14241 -0.00024 -0.00124 0.01416 0.00806 2.15047 A41 2.11222 0.00017 0.00017 0.01553 0.00920 2.12142 A42 1.97953 0.00161 0.01012 0.01817 0.02219 2.00172 A43 1.91673 0.00061 0.00037 0.00488 0.00411 1.92085 A44 1.90228 -0.00014 -0.00143 0.00730 0.00659 1.90887 A45 1.93586 -0.00019 -0.00015 -0.00894 -0.00916 1.92670 A46 1.92960 0.00016 0.00044 0.00179 0.00215 1.93175 A47 1.91897 -0.00047 -0.00061 -0.00352 -0.00342 1.91554 A48 1.85976 0.00002 0.00139 -0.00165 -0.00042 1.85933 A49 1.96423 0.00103 -0.00042 0.00387 0.00278 1.96702 A50 1.94568 -0.00046 0.00224 -0.00798 -0.00542 1.94026 A51 1.86263 0.00011 0.00336 0.01073 0.01414 1.87676 A52 1.92736 -0.00019 -0.00193 -0.00478 -0.00701 1.92035 A53 1.90169 -0.00037 -0.00327 0.00326 0.00057 1.90226 A54 1.85745 -0.00019 0.00016 -0.00474 -0.00472 1.85274 A55 1.90958 0.00093 -0.00009 0.00576 0.00563 1.91521 A56 1.94049 -0.00036 -0.00093 -0.00481 -0.00565 1.93484 A57 1.90964 -0.00004 0.00028 0.00428 0.00450 1.91413 A58 1.91346 -0.00035 -0.00090 0.00254 0.00204 1.91551 A59 1.93156 -0.00033 0.00027 -0.00651 -0.00664 1.92492 A60 1.85883 0.00011 0.00141 -0.00160 -0.00019 1.85865 D1 -0.90241 0.00202 0.00422 0.03767 0.04190 -0.86050 D2 1.20510 0.00118 0.00234 0.03166 0.03398 1.23908 D3 -3.04960 0.00142 0.00216 0.03399 0.03618 -3.01342 D4 1.20002 0.00122 0.00402 0.04163 0.04563 1.24565 D5 -2.97566 0.00037 0.00214 0.03562 0.03771 -2.93796 D6 -0.94718 0.00061 0.00195 0.03796 0.03991 -0.90727 D7 -3.06129 0.00147 0.00375 0.04584 0.04956 -3.01174 D8 -0.95379 0.00063 0.00187 0.03983 0.04163 -0.91215 D9 1.07470 0.00087 0.00169 0.04216 0.04384 1.11853 D10 0.87350 0.00043 -0.00224 -0.01113 -0.01366 0.85984 D11 -1.20931 -0.00028 -0.00400 -0.01847 -0.02249 -1.23180 D12 2.99076 0.00019 0.00130 -0.00973 -0.00888 2.98188 D13 -1.22168 -0.00031 -0.00192 -0.02537 -0.02735 -1.24904 D14 2.97869 -0.00102 -0.00368 -0.03271 -0.03618 2.94251 D15 0.89558 -0.00055 0.00162 -0.02397 -0.02257 0.87301 D16 3.03889 0.00010 -0.00408 -0.02193 -0.02614 3.01276 D17 0.95608 -0.00061 -0.00584 -0.02926 -0.03496 0.92112 D18 -1.12703 -0.00014 -0.00053 -0.02053 -0.02135 -1.14838 D19 0.92272 0.00040 -0.00118 -0.01934 -0.02059 0.90214 D20 3.04873 0.00052 -0.00074 -0.00871 -0.00971 3.03902 D21 -1.15787 -0.00047 -0.00287 -0.02688 -0.02971 -1.18758 D22 -1.18730 0.00040 0.00096 -0.01609 -0.01511 -1.20241 D23 0.93870 0.00052 0.00140 -0.00546 -0.00423 0.93447 D24 3.01529 -0.00047 -0.00074 -0.02363 -0.02423 2.99105 D25 3.07146 0.00036 -0.00069 -0.01640 -0.01711 3.05435 D26 -1.08572 0.00047 -0.00025 -0.00577 -0.00623 -1.09195 D27 0.99086 -0.00052 -0.00239 -0.02394 -0.02623 0.96463 D28 -1.16085 -0.00163 -0.00430 -0.00436 -0.00857 -1.16942 D29 1.42397 0.00238 0.00434 0.06417 0.06765 1.49162 D30 3.02317 -0.00046 -0.00007 0.00523 0.00553 3.02870 D31 -0.67520 0.00355 0.00857 0.07376 0.08175 -0.59345 D32 0.89626 -0.00220 -0.00508 -0.01092 -0.01570 0.88056 D33 -2.80211 0.00181 0.00356 0.05761 0.06052 -2.74160 D34 1.49974 0.00007 0.00036 0.00056 0.00077 1.50052 D35 -1.02819 0.00038 -0.00303 0.02496 0.02193 -1.00626 D36 -1.09070 -0.00144 -0.00390 -0.05592 -0.06040 -1.15110 D37 2.66456 -0.00114 -0.00729 -0.03153 -0.03925 2.62531 D38 0.47406 -0.00362 -0.01875 -0.18128 -0.20046 0.27360 D39 -3.05881 0.00107 0.00413 -0.01749 -0.01436 -3.07317 D40 2.99233 -0.00266 -0.01269 -0.12271 -0.13441 2.85792 D41 -0.54054 0.00203 0.01018 0.04109 0.05169 -0.48885 D42 -1.19423 -0.00130 0.00027 -0.00454 -0.00491 -1.19913 D43 0.85600 -0.00123 -0.00400 -0.00544 -0.00984 0.84616 D44 3.00954 -0.00004 0.00249 0.00615 0.00834 3.01787 D45 1.35662 -0.00019 0.00234 -0.01923 -0.01720 1.33942 D46 -2.87634 -0.00013 -0.00193 -0.02014 -0.02213 -2.89846 D47 -0.72280 0.00106 0.00456 -0.00855 -0.00395 -0.72675 D48 -2.95981 0.00205 0.00907 0.05780 0.06723 -2.89258 D49 1.23762 0.00209 0.00981 0.04848 0.05850 1.29612 D50 -0.78404 0.00177 0.00763 0.04605 0.05369 -0.73035 D51 0.57076 -0.00283 -0.01184 -0.10457 -0.11651 0.45425 D52 -1.51499 -0.00279 -0.01110 -0.11389 -0.12524 -1.64023 D53 2.74653 -0.00311 -0.01328 -0.11632 -0.13005 2.61648 D54 3.12653 -0.00068 -0.00078 -0.01885 -0.02064 3.10589 D55 0.33814 -0.00635 -0.02829 -0.18927 -0.21769 0.12045 D56 -0.41099 0.00392 0.01913 0.14441 0.16481 -0.24617 D57 3.08380 -0.00175 -0.00839 -0.02601 -0.03223 3.05157 D58 -0.88705 0.00103 0.00225 0.02701 0.02858 -0.85847 D59 -3.00331 0.00054 0.00237 0.01716 0.01912 -2.98420 D60 1.23764 0.00072 0.00163 0.01995 0.02101 1.25865 D61 1.17168 0.00140 0.00311 0.04333 0.04614 1.21782 D62 -0.94458 0.00091 0.00323 0.03349 0.03668 -0.90790 D63 -2.98682 0.00108 0.00249 0.03628 0.03857 -2.94825 D64 -3.07835 0.00060 0.00264 0.03251 0.03491 -3.04344 D65 1.08857 0.00011 0.00276 0.02267 0.02545 1.11402 D66 -0.95366 0.00029 0.00202 0.02546 0.02734 -0.92632 D67 0.55755 -0.00302 -0.01494 -0.10340 -0.11796 0.43959 D68 2.73421 -0.00284 -0.01607 -0.11297 -0.12930 2.60490 D69 -1.52762 -0.00324 -0.01287 -0.11657 -0.12960 -1.65721 D70 -2.91298 0.00202 0.00830 0.05490 0.06459 -2.84839 D71 -0.73632 0.00221 0.00717 0.04532 0.05325 -0.68308 D72 1.28504 0.00181 0.01037 0.04172 0.05295 1.33799 D73 1.03258 0.00086 0.00522 0.02276 0.02714 1.05973 D74 -3.13459 0.00082 0.00342 0.02667 0.02978 -3.10480 D75 -1.08625 0.00071 0.00477 0.02448 0.02895 -1.05731 D76 3.13235 0.00118 0.00397 0.03613 0.03944 -3.11139 D77 -1.03481 0.00114 0.00217 0.04004 0.04208 -0.99274 D78 1.01352 0.00103 0.00352 0.03785 0.04124 1.05476 D79 -1.10217 0.00102 0.00556 0.03304 0.03812 -1.06405 D80 1.01385 0.00097 0.00376 0.03695 0.04076 1.05461 D81 3.06218 0.00087 0.00512 0.03476 0.03992 3.10211 D82 -0.85061 0.00045 0.00175 0.01672 0.01866 -0.83195 D83 -2.98290 0.00052 0.00355 0.01735 0.02072 -2.96218 D84 1.25492 0.00080 0.00221 0.02164 0.02366 1.27858 D85 -3.03729 0.00043 0.00060 0.02802 0.02908 -3.00821 D86 1.11360 0.00049 0.00240 0.02865 0.03115 1.14475 D87 -0.93176 0.00077 0.00106 0.03294 0.03408 -0.89767 D88 1.21170 0.00098 0.00354 0.03456 0.03841 1.25011 D89 -0.92060 0.00105 0.00533 0.03519 0.04048 -0.88012 D90 -2.96595 0.00133 0.00399 0.03948 0.04341 -2.92254 Item Value Threshold Converged? Maximum Force 0.010544 0.000450 NO RMS Force 0.002071 0.000300 NO Maximum Displacement 0.287588 0.001800 NO RMS Displacement 0.079595 0.001200 NO Predicted change in Energy=-6.969931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.910126 -1.420955 0.065741 2 6 0 -4.378606 -1.258271 -0.111992 3 6 0 -3.878033 0.233058 -0.070835 4 6 0 -4.519922 0.692016 1.221532 5 6 0 -5.887691 0.700086 1.032343 6 6 0 -6.511628 -0.635082 1.293419 7 1 0 -2.779964 0.285979 -0.096685 8 1 0 -3.872366 -1.808944 0.702834 9 1 0 -4.066407 -1.726407 -1.058090 10 1 0 -6.408371 -1.056677 -0.852759 11 1 0 -6.158843 -2.488486 0.158314 12 1 0 -6.337995 1.293336 0.240039 13 1 0 -6.197764 -1.100658 2.243062 14 1 0 -7.609928 -0.653775 1.275647 15 1 0 -4.237534 0.782867 -0.958785 16 6 0 -3.881472 0.483116 2.524522 17 6 0 -2.407274 0.124959 2.544563 18 6 0 -4.517523 0.834219 3.663440 19 6 0 -1.938342 -0.403861 3.906433 20 1 0 -1.840096 1.053226 2.301661 21 1 0 -2.152666 -0.609810 1.757749 22 6 0 -3.939854 0.607134 5.032978 23 1 0 -5.553893 1.174502 3.656736 24 6 0 -2.406504 0.535079 5.024706 25 1 0 -0.836405 -0.491521 3.906038 26 1 0 -2.334418 -1.419966 4.081885 27 1 0 -4.278723 1.384279 5.743293 28 1 0 -4.346446 -0.358994 5.413008 29 1 0 -2.044062 0.186985 6.007734 30 1 0 -1.976097 1.541976 4.869956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550357 0.000000 3 C 2.623702 1.573635 0.000000 4 C 2.780857 2.366828 1.514225 0.000000 5 C 2.331016 2.724335 2.339624 1.380815 0.000000 6 C 1.576894 2.629321 3.090417 2.394421 1.496707 7 H 3.569022 2.222746 1.099647 2.220364 3.332290 8 H 2.169997 1.106102 2.183659 2.634991 3.235018 9 H 2.180733 1.100782 2.202194 3.354269 3.684407 10 H 1.106611 2.170097 2.945748 3.305579 2.628866 11 H 1.100025 2.180766 3.558287 3.732572 3.317295 12 H 2.753331 3.236330 2.696710 2.151814 1.087413 13 H 2.219471 2.980010 3.537523 2.659391 2.191954 14 H 2.223008 3.568249 4.065283 3.370789 2.204140 15 H 2.950262 2.214318 1.104530 2.200405 2.587366 16 C 3.713021 3.198558 2.607378 1.465960 2.509699 17 C 4.561181 3.585632 3.002520 2.556413 3.838083 18 C 4.468623 4.318761 3.836034 2.446046 2.969516 19 C 5.617870 4.778352 4.470652 3.882550 5.007639 20 H 5.261754 4.196757 3.233358 2.911806 4.256630 21 H 4.199923 2.978463 2.651610 2.754302 4.023985 22 C 5.715641 5.490260 5.117877 3.856267 4.450594 23 H 4.445058 4.637131 4.193997 2.689257 2.687736 24 C 6.379088 5.787137 5.312359 4.353768 5.299514 25 H 6.430736 5.411068 5.058857 4.709101 5.932414 26 H 5.377276 4.668346 4.728670 4.173549 5.140046 27 H 6.539526 6.424749 5.940534 4.580799 5.024932 28 H 5.671519 5.597800 5.535565 4.324718 4.763120 29 H 7.269058 6.707451 6.349376 5.412270 6.308032 30 H 6.880118 6.199454 5.453626 4.528186 5.544061 6 7 8 9 10 6 C 0.000000 7 H 4.087305 0.000000 8 H 2.948296 2.494249 0.000000 9 H 3.563663 2.574671 1.773504 0.000000 10 H 2.189631 3.942044 3.068729 2.444483 0.000000 11 H 2.201824 4.379442 2.446683 2.537458 1.770483 12 H 2.204213 3.713184 3.989693 3.995510 2.592629 13 H 1.103220 4.367899 2.877751 3.978926 3.103288 14 H 1.098602 5.108325 3.953720 4.376461 2.477131 15 H 3.500644 1.764830 3.100292 2.517062 2.847402 16 C 3.111865 2.850072 2.927827 4.213229 4.490235 17 C 4.357608 2.672268 3.046053 4.377143 5.380226 18 C 3.428163 4.178304 4.020911 5.390098 5.248509 19 C 5.272215 4.148393 3.997218 5.560960 6.561801 20 H 5.068545 2.687766 3.857251 4.895992 5.938955 21 H 4.383697 2.152874 2.346942 3.583035 5.012531 22 C 4.705467 5.268959 4.959046 6.523997 6.595736 23 H 3.126838 4.751033 4.522612 5.732143 5.103316 24 C 5.669552 5.141028 5.130475 6.698507 7.286509 25 H 6.249364 4.517048 4.605777 6.049828 7.349310 26 H 5.083372 4.535329 3.732904 5.432590 6.409351 27 H 5.372621 6.128448 5.980637 7.481995 7.348575 28 H 4.662108 5.764250 4.951045 6.619921 6.633109 29 H 6.546733 6.149413 5.955534 7.594525 8.225585 30 H 6.172701 5.185677 5.673570 7.084733 7.690742 11 12 13 14 15 11 H 0.000000 12 H 3.786946 0.000000 13 H 2.504747 3.124576 0.000000 14 H 2.592344 2.545887 1.769125 0.000000 15 H 3.954882 2.471779 4.200237 4.292979 0.000000 16 C 4.428971 3.451062 2.820065 4.093115 3.514265 17 C 5.157378 4.703882 3.995104 5.411486 4.007012 18 C 5.101001 3.904432 2.929921 4.180748 4.630983 19 C 6.017200 5.973263 4.625474 6.257026 5.510441 20 H 5.982411 4.953689 4.861268 6.103893 4.056022 21 H 4.705006 4.841734 4.103570 5.478692 3.696726 22 C 6.186205 5.403167 3.974713 5.401561 6.001726 23 H 5.101216 3.507529 2.754886 3.638607 4.815518 24 C 6.848633 6.238959 4.978638 6.522610 6.262287 25 H 6.808939 6.847829 5.646301 7.268142 6.071100 26 H 5.582327 6.176603 4.290533 6.024369 5.820883 27 H 7.051606 5.876621 4.702047 5.933839 6.729134 28 H 5.952423 5.784123 3.745131 5.277781 6.474215 29 H 7.635790 7.275176 5.751871 7.353801 7.327946 30 H 7.479275 6.365855 5.630858 7.034232 6.297981 16 17 18 19 20 16 C 0.000000 17 C 1.517214 0.000000 18 C 1.350914 2.491603 0.000000 19 C 2.544044 1.534353 2.871247 0.000000 20 H 2.131175 1.114618 3.011813 2.169804 0.000000 21 H 2.184308 1.106249 3.362950 2.169146 1.777422 22 C 2.512198 2.962010 1.503629 2.509435 3.473913 23 H 2.134692 3.498525 1.090825 3.952946 3.955151 24 C 2.903300 2.513824 2.529610 1.533401 2.829182 25 H 3.482950 2.168246 3.920085 1.105418 2.442881 26 H 2.905250 2.180702 3.165816 1.104595 3.087108 27 H 3.366064 3.914087 2.164573 3.471149 4.230996 28 H 3.044454 3.496080 2.124620 2.840906 4.237527 29 H 3.949245 3.482718 3.468809 2.185347 3.811424 30 H 3.201983 2.757046 2.900939 2.171654 2.617921 21 22 23 24 25 21 H 0.000000 22 C 3.924554 0.000000 23 H 4.284654 2.195693 0.000000 24 C 3.471054 1.535064 3.490882 0.000000 25 H 2.522237 3.479717 5.009239 2.184156 0.000000 26 H 2.467995 2.755202 4.156565 2.171706 1.771151 27 H 4.937719 1.106044 2.454340 2.177776 4.329397 28 H 4.270422 1.114963 2.625648 2.171064 3.822160 29 H 4.325396 2.172718 4.338352 1.104028 2.517127 30 H 3.787768 2.181020 3.795729 1.105911 2.522527 26 27 28 29 30 26 H 0.000000 27 H 3.795311 0.000000 28 H 2.635490 1.775577 0.000000 29 H 2.524973 2.548951 2.439829 0.000000 30 H 3.085862 2.467726 3.086607 1.770638 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.941564 -0.174174 0.919390 2 6 0 2.262682 1.179207 0.586095 3 6 0 1.681845 1.268673 -0.873683 4 6 0 0.851096 0.003091 -0.905902 5 6 0 1.717603 -1.070562 -0.850369 6 6 0 2.080886 -1.443610 0.552839 7 1 0 1.122766 2.203616 -1.023805 8 1 0 1.427075 1.334077 1.294077 9 1 0 2.978160 1.999628 0.749563 10 1 0 3.895148 -0.232775 0.360972 11 1 0 3.198798 -0.203787 1.988505 12 1 0 2.497221 -1.197746 -1.597689 13 1 0 1.216618 -1.535304 1.232344 14 1 0 2.669827 -2.365003 0.658249 15 1 0 2.502272 1.273980 -1.613182 16 6 0 -0.525300 -0.037219 -0.402964 17 6 0 -1.239001 1.282662 -0.178279 18 6 0 -1.210598 -1.201055 -0.374310 19 6 0 -2.514894 1.137716 0.661558 20 1 0 -1.509752 1.685012 -1.181864 21 1 0 -0.574997 2.033963 0.289087 22 6 0 -2.607333 -1.321241 0.169369 23 1 0 -0.732013 -2.151269 -0.615038 24 6 0 -3.383159 0.001881 0.107200 25 1 0 -3.070165 2.093512 0.652776 26 1 0 -2.259994 0.931976 1.716464 27 1 0 -3.172014 -2.116339 -0.352443 28 1 0 -2.526905 -1.645049 1.233240 29 1 0 -4.323030 -0.089505 0.679186 30 1 0 -3.671360 0.228798 -0.936106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8512196 0.6063410 0.5318495 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 412.0445939571 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.019625 -0.000796 0.005012 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.690097055497E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 -0.000233690 0.000951937 -0.000426943 2 6 -0.000686357 0.001769313 0.000898581 3 6 -0.000537563 0.004109538 0.001932424 4 6 0.001413539 -0.010069228 0.003028074 5 6 0.000482001 -0.003014694 -0.003985002 6 6 0.000458689 0.002807658 0.001531116 7 1 -0.000552890 0.000021996 0.001199604 8 1 0.000888963 -0.001052068 -0.000135690 9 1 0.000287971 0.000945731 -0.000839880 10 1 -0.000878397 -0.000988409 -0.000056695 11 1 -0.000188629 -0.000728822 0.001384050 12 1 -0.000117392 -0.000462980 0.001308222 13 1 0.000270686 0.000341870 0.000152304 14 1 -0.000040128 0.001193386 -0.000738154 15 1 0.000091571 0.000387674 0.001001156 16 6 0.007228636 0.010800778 -0.005122946 17 6 -0.003461997 0.000100601 -0.000966065 18 6 -0.003241018 -0.010175635 0.003120787 19 6 0.000996404 0.001182440 -0.000127209 20 1 -0.000656057 -0.001469257 -0.000931213 21 1 -0.001380974 0.000110099 0.000209672 22 6 -0.000981785 0.000746146 -0.002730325 23 1 0.001613649 0.001753051 -0.000648548 24 6 -0.000181390 -0.000702938 0.000657801 25 1 -0.000008895 -0.000320693 0.000969303 26 1 -0.000249031 -0.000837094 -0.000557363 27 1 -0.000341981 0.000577358 -0.000948985 28 1 -0.000459702 0.001617241 0.000402609 29 1 0.000939846 -0.000172643 0.000015209 30 1 -0.000474078 0.000577645 0.000404107 ------------------------------------------------------------------- Cartesian Forces: Max 0.010800778 RMS 0.002479564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006384399 RMS 0.001145249 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= -6.24D-03 DEPred=-6.97D-03 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 1.4270D+00 1.7548D+00 Trust test= 8.96D-01 RLast= 5.85D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00505 0.00640 0.00710 0.00788 Eigenvalues --- 0.00978 0.01029 0.01295 0.01528 0.01841 Eigenvalues --- 0.02614 0.02840 0.02998 0.03174 0.03920 Eigenvalues --- 0.04065 0.04458 0.04894 0.04963 0.05048 Eigenvalues --- 0.05395 0.05401 0.05440 0.05873 0.06131 Eigenvalues --- 0.06461 0.06481 0.06791 0.07044 0.07307 Eigenvalues --- 0.07320 0.07810 0.07981 0.08032 0.08684 Eigenvalues --- 0.08734 0.09200 0.09449 0.09494 0.10068 Eigenvalues --- 0.11774 0.12155 0.12234 0.13174 0.14377 Eigenvalues --- 0.15670 0.16365 0.17966 0.18240 0.20923 Eigenvalues --- 0.21852 0.22589 0.24468 0.27103 0.27493 Eigenvalues --- 0.27751 0.28367 0.29050 0.29694 0.29800 Eigenvalues --- 0.30178 0.30248 0.30997 0.31022 0.31108 Eigenvalues --- 0.31373 0.31384 0.31385 0.31385 0.31386 Eigenvalues --- 0.31392 0.31423 0.31436 0.31444 0.31447 Eigenvalues --- 0.31464 0.31465 0.31467 0.31469 0.31475 Eigenvalues --- 0.32210 0.37155 0.47571 0.58427 RFO step: Lambda=-3.44411959D-03 EMin= 2.46452857D-03 Quartic linear search produced a step of 0.33175. Iteration 1 RMS(Cart)= 0.05718988 RMS(Int)= 0.00164165 Iteration 2 RMS(Cart)= 0.00217845 RMS(Int)= 0.00084546 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00084546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92975 0.00131 -0.00671 0.01310 0.00617 2.93592 R2 2.97990 -0.00067 -0.00058 0.00504 0.00425 2.98415 R3 2.09119 0.00012 0.00127 -0.00052 0.00075 2.09194 R4 2.07875 0.00087 0.00055 0.00216 0.00271 2.08145 R5 2.97374 -0.00041 -0.00105 0.00511 0.00396 2.97770 R6 2.09023 0.00083 0.00144 0.00208 0.00353 2.09376 R7 2.08018 0.00040 0.00099 0.00024 0.00123 2.08141 R8 2.86147 -0.00596 0.01339 -0.03250 -0.01886 2.84261 R9 2.07803 -0.00058 0.00039 -0.00341 -0.00302 2.07501 R10 2.08726 -0.00064 0.00005 -0.00350 -0.00345 2.08381 R11 2.60936 -0.00079 0.00252 -0.00485 -0.00219 2.60718 R12 2.77026 -0.00638 0.00694 -0.03420 -0.02725 2.74301 R13 2.82837 -0.00405 0.00096 -0.02017 -0.01904 2.80933 R14 2.05491 -0.00116 -0.00391 -0.00567 -0.00958 2.04533 R15 2.08478 0.00006 -0.00173 -0.00035 -0.00207 2.08271 R16 2.07606 0.00003 -0.00053 -0.00073 -0.00126 2.07480 R17 2.86712 -0.00493 0.00894 -0.02440 -0.01524 2.85188 R18 2.55286 -0.00117 -0.00089 -0.00320 -0.00365 2.54920 R19 2.89951 0.00144 -0.00171 0.00642 0.00468 2.90418 R20 2.10632 -0.00135 0.00442 -0.00634 -0.00192 2.10441 R21 2.09051 -0.00054 0.00340 -0.00334 0.00006 2.09057 R22 2.84145 -0.00392 0.00222 -0.01806 -0.01565 2.82580 R23 2.06136 -0.00098 -0.00244 -0.00487 -0.00732 2.05404 R24 2.89771 0.00110 -0.00123 0.00453 0.00262 2.90033 R25 2.08894 0.00002 0.00251 -0.00129 0.00122 2.09016 R26 2.08738 0.00077 0.00208 0.00169 0.00377 2.09115 R27 2.90085 0.00092 -0.00107 0.00406 0.00292 2.90377 R28 2.09012 -0.00010 0.00285 -0.00139 0.00146 2.09158 R29 2.10698 -0.00110 0.00323 -0.00493 -0.00170 2.10528 R30 2.08631 0.00038 0.00199 0.00013 0.00212 2.08843 R31 2.08987 0.00028 0.00188 -0.00012 0.00176 2.09162 A1 1.99739 -0.00090 0.00235 0.00694 0.00841 2.00580 A2 1.89134 0.00062 0.00365 0.00391 0.00781 1.89914 A3 1.91223 0.00066 -0.00389 0.00221 -0.00137 1.91086 A4 1.88641 -0.00022 -0.00227 -0.00435 -0.00654 1.87987 A5 1.90909 0.00005 -0.00093 -0.00801 -0.00859 1.90051 A6 1.86242 -0.00018 0.00113 -0.00118 -0.00021 1.86221 A7 1.99400 0.00025 0.00149 0.01506 0.01569 2.00969 A8 1.89170 0.00015 -0.00088 -0.00058 -0.00115 1.89056 A9 1.91142 0.00029 -0.00046 0.00127 0.00105 1.91247 A10 1.88279 -0.00030 -0.00233 -0.00409 -0.00630 1.87649 A11 1.91271 -0.00038 0.00090 -0.00969 -0.00847 1.90424 A12 1.86671 -0.00003 0.00124 -0.00304 -0.00198 1.86474 A13 1.74642 -0.00115 0.00440 -0.01395 -0.00983 1.73659 A14 1.94189 0.00061 -0.00777 0.00636 -0.00129 1.94060 A15 1.92536 0.00079 -0.00506 0.01166 0.00652 1.93188 A16 2.01393 -0.00014 0.00391 -0.00353 0.00042 2.01435 A17 1.97935 -0.00015 0.00241 -0.00556 -0.00298 1.97637 A18 1.85684 0.00009 0.00139 0.00541 0.00662 1.86346 A19 1.88046 0.00060 -0.00551 -0.00662 -0.01311 1.86734 A20 2.13033 0.00102 0.00143 0.01736 0.01780 2.14813 A21 2.15798 -0.00086 0.01554 0.00719 0.02197 2.17995 A22 1.96473 0.00054 -0.00876 -0.00447 -0.01343 1.95130 A23 2.10972 0.00012 0.00563 0.01027 0.01586 2.12558 A24 2.02767 0.00035 -0.00089 0.00836 0.00751 2.03518 A25 1.72112 -0.00104 0.00770 -0.01308 -0.00593 1.71519 A26 1.92978 0.00064 -0.00550 0.00769 0.00223 1.93201 A27 1.93935 0.00034 -0.00790 0.00416 -0.00357 1.93578 A28 1.99108 -0.00019 0.00088 -0.00332 -0.00226 1.98882 A29 2.01431 -0.00001 0.00047 -0.00231 -0.00162 2.01269 A30 1.86624 0.00025 0.00348 0.00644 0.00973 1.87597 A31 2.05844 0.00147 0.00128 0.00992 0.00727 2.06571 A32 2.10280 -0.00282 0.00578 -0.01282 -0.01120 2.09159 A33 2.10331 0.00166 0.00927 0.01379 0.01943 2.12273 A34 1.97147 -0.00077 -0.00290 -0.00197 -0.00586 1.96562 A35 1.87020 -0.00004 0.00575 0.00252 0.00857 1.87877 A36 1.95091 -0.00042 0.00159 -0.01384 -0.01203 1.93888 A37 1.90175 0.00057 0.00064 0.01236 0.01368 1.91543 A38 1.90925 0.00098 -0.00263 0.00225 -0.00064 1.90861 A39 1.85567 -0.00028 -0.00219 -0.00049 -0.00280 1.85287 A40 2.15047 0.00088 0.00267 0.01252 0.01107 2.16154 A41 2.12142 -0.00083 0.00305 -0.00402 -0.00531 2.11611 A42 2.00172 0.00020 0.00736 0.00063 0.00369 2.00542 A43 1.92085 -0.00039 0.00137 0.00369 0.00450 1.92535 A44 1.90887 0.00057 0.00219 0.00914 0.01174 1.92062 A45 1.92670 -0.00014 -0.00304 -0.00786 -0.01102 1.91568 A46 1.93175 -0.00001 0.00071 -0.00104 -0.00031 1.93144 A47 1.91554 0.00019 -0.00114 -0.00096 -0.00190 1.91364 A48 1.85933 -0.00020 -0.00014 -0.00323 -0.00341 1.85592 A49 1.96702 -0.00039 0.00092 -0.00079 -0.00082 1.96620 A50 1.94026 -0.00039 -0.00180 -0.01167 -0.01309 1.92718 A51 1.87676 -0.00012 0.00469 0.00363 0.00842 1.88518 A52 1.92035 0.00073 -0.00233 0.00090 -0.00179 1.91856 A53 1.90226 0.00047 0.00019 0.01104 0.01197 1.91423 A54 1.85274 -0.00029 -0.00157 -0.00263 -0.00427 1.84846 A55 1.91521 -0.00068 0.00187 0.00057 0.00222 1.91742 A56 1.93484 0.00016 -0.00187 0.00012 -0.00164 1.93320 A57 1.91413 0.00029 0.00149 0.00054 0.00201 1.91614 A58 1.91551 0.00055 0.00068 0.00827 0.00930 1.92481 A59 1.92492 -0.00007 -0.00220 -0.00713 -0.00956 1.91537 A60 1.85865 -0.00023 -0.00006 -0.00252 -0.00259 1.85606 D1 -0.86050 0.00076 0.01390 0.05385 0.06795 -0.79255 D2 1.23908 0.00065 0.01127 0.05798 0.06931 1.30839 D3 -3.01342 0.00086 0.01200 0.05473 0.06689 -2.94653 D4 1.24565 0.00033 0.01514 0.05568 0.07088 1.31652 D5 -2.93796 0.00022 0.01251 0.05981 0.07223 -2.86572 D6 -0.90727 0.00043 0.01324 0.05655 0.06981 -0.83746 D7 -3.01174 0.00082 0.01644 0.05765 0.07425 -2.93749 D8 -0.91215 0.00072 0.01381 0.06178 0.07560 -0.83655 D9 1.11853 0.00092 0.01454 0.05853 0.07318 1.19171 D10 0.85984 -0.00045 -0.00453 -0.03561 -0.04026 0.81958 D11 -1.23180 0.00006 -0.00746 -0.02804 -0.03547 -1.26727 D12 2.98188 -0.00089 -0.00295 -0.04368 -0.04678 2.93510 D13 -1.24904 -0.00049 -0.00907 -0.04198 -0.05098 -1.30001 D14 2.94251 0.00001 -0.01200 -0.03441 -0.04619 2.89632 D15 0.87301 -0.00093 -0.00749 -0.05005 -0.05750 0.81551 D16 3.01276 -0.00018 -0.00867 -0.03392 -0.04270 2.97006 D17 0.92112 0.00032 -0.01160 -0.02635 -0.03792 0.88321 D18 -1.14838 -0.00063 -0.00708 -0.04199 -0.04922 -1.19761 D19 0.90214 -0.00014 -0.00683 -0.02881 -0.03561 0.86652 D20 3.03902 -0.00068 -0.00322 -0.03803 -0.04129 2.99773 D21 -1.18758 0.00031 -0.00986 -0.01993 -0.02969 -1.21727 D22 -1.20241 -0.00028 -0.00501 -0.03481 -0.03970 -1.24211 D23 0.93447 -0.00083 -0.00140 -0.04402 -0.04537 0.88910 D24 2.99105 0.00017 -0.00804 -0.02592 -0.03377 2.95729 D25 3.05435 0.00012 -0.00567 -0.02376 -0.02949 3.02487 D26 -1.09195 -0.00042 -0.00207 -0.03297 -0.03516 -1.12711 D27 0.96463 0.00057 -0.00870 -0.01487 -0.02356 0.94108 D28 -1.16942 -0.00047 -0.00284 -0.01344 -0.01579 -1.18520 D29 1.49162 0.00073 0.02244 0.02243 0.04466 1.53628 D30 3.02870 -0.00039 0.00184 -0.01042 -0.00813 3.02057 D31 -0.59345 0.00080 0.02712 0.02545 0.05232 -0.54114 D32 0.88056 -0.00028 -0.00521 -0.01026 -0.01509 0.86546 D33 -2.74160 0.00092 0.02008 0.02561 0.04536 -2.69624 D34 1.50052 0.00311 0.00026 0.06098 0.06115 1.56167 D35 -1.00626 0.00141 0.00728 0.03650 0.04378 -0.96247 D36 -1.15110 0.00124 -0.02004 0.02103 0.00100 -1.15010 D37 2.62531 -0.00046 -0.01302 -0.00345 -0.01637 2.60894 D38 0.27360 -0.00201 -0.06650 -0.06637 -0.13283 0.14077 D39 -3.07317 -0.00014 -0.00476 -0.00549 -0.01143 -3.08459 D40 2.85792 -0.00011 -0.04459 -0.02779 -0.07121 2.78671 D41 -0.48885 0.00177 0.01715 0.03309 0.05020 -0.43865 D42 -1.19913 -0.00093 -0.00163 -0.01531 -0.01682 -1.21595 D43 0.84616 -0.00086 -0.00326 -0.01525 -0.01854 0.82763 D44 3.01787 -0.00068 0.00277 -0.01112 -0.00825 3.00963 D45 1.33942 0.00060 -0.00570 0.00898 0.00336 1.34279 D46 -2.89846 0.00066 -0.00734 0.00904 0.00164 -2.89682 D47 -0.72675 0.00084 -0.00131 0.01317 0.01193 -0.71482 D48 -2.89258 0.00008 0.02230 -0.00321 0.02055 -2.87203 D49 1.29612 -0.00014 0.01941 -0.01906 0.00133 1.29745 D50 -0.73035 0.00046 0.01781 -0.01250 0.00614 -0.72421 D51 0.45425 -0.00125 -0.03865 -0.06085 -0.09934 0.35491 D52 -1.64023 -0.00146 -0.04155 -0.07670 -0.11857 -1.75880 D53 2.61648 -0.00087 -0.04314 -0.07014 -0.11375 2.50273 D54 3.10589 -0.00024 -0.00685 0.02103 0.01485 3.12074 D55 0.12045 -0.00226 -0.07222 -0.05306 -0.12420 -0.00375 D56 -0.24617 0.00164 0.05468 0.08292 0.13874 -0.10744 D57 3.05157 -0.00038 -0.01069 0.00883 -0.00031 3.05126 D58 -0.85847 0.00039 0.00948 0.02049 0.02984 -0.82864 D59 -2.98420 0.00028 0.00634 0.01350 0.01955 -2.96465 D60 1.25865 0.00027 0.00697 0.01658 0.02322 1.28187 D61 1.21782 0.00023 0.01531 0.03076 0.04619 1.26401 D62 -0.90790 0.00013 0.01217 0.02377 0.03590 -0.87200 D63 -2.94825 0.00012 0.01280 0.02684 0.03958 -2.90867 D64 -3.04344 0.00075 0.01158 0.03831 0.05016 -2.99328 D65 1.11402 0.00065 0.00844 0.03132 0.03988 1.15390 D66 -0.92632 0.00064 0.00907 0.03439 0.04355 -0.88277 D67 0.43959 -0.00139 -0.03913 -0.06384 -0.10230 0.33729 D68 2.60490 -0.00102 -0.04290 -0.07219 -0.11513 2.48977 D69 -1.65721 -0.00165 -0.04299 -0.07950 -0.12244 -1.77966 D70 -2.84839 0.00041 0.02143 0.00514 0.02797 -2.82042 D71 -0.68308 0.00078 0.01766 -0.00321 0.01513 -0.66795 D72 1.33799 0.00015 0.01757 -0.01052 0.00782 1.34581 D73 1.05973 -0.00014 0.00900 -0.00233 0.00596 1.06569 D74 -3.10480 0.00020 0.00988 0.00849 0.01804 -3.08676 D75 -1.05731 0.00020 0.00960 0.00580 0.01511 -1.04220 D76 -3.11139 0.00031 0.01308 0.01088 0.02353 -3.08786 D77 -0.99274 0.00065 0.01396 0.02170 0.03562 -0.95712 D78 1.05476 0.00065 0.01368 0.01901 0.03268 1.08744 D79 -1.06405 0.00017 0.01265 0.00571 0.01801 -1.04603 D80 1.05461 0.00051 0.01352 0.01653 0.03010 1.08471 D81 3.10211 0.00051 0.01324 0.01384 0.02716 3.12927 D82 -0.83195 0.00048 0.00619 0.02280 0.02906 -0.80289 D83 -2.96218 0.00037 0.00688 0.01692 0.02357 -2.93861 D84 1.27858 0.00035 0.00785 0.01927 0.02688 1.30546 D85 -3.00821 0.00072 0.00965 0.03796 0.04805 -2.96016 D86 1.14475 0.00061 0.01033 0.03208 0.04256 1.18731 D87 -0.89767 0.00059 0.01131 0.03443 0.04587 -0.85180 D88 1.25011 0.00039 0.01274 0.03428 0.04733 1.29744 D89 -0.88012 0.00028 0.01343 0.02840 0.04184 -0.83828 D90 -2.92254 0.00027 0.01440 0.03075 0.04515 -2.87739 Item Value Threshold Converged? Maximum Force 0.006384 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.194850 0.001800 NO RMS Displacement 0.057416 0.001200 NO Predicted change in Energy=-2.139970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.874920 -1.437903 0.089015 2 6 0 -4.356988 -1.207897 -0.149143 3 6 0 -3.886481 0.293761 -0.068094 4 6 0 -4.522546 0.683039 1.238290 5 6 0 -5.887778 0.677763 1.039368 6 6 0 -6.481422 -0.656058 1.319691 7 1 0 -2.791465 0.368831 -0.099915 8 1 0 -3.794142 -1.775553 0.618037 9 1 0 -4.069893 -1.623296 -1.128007 10 1 0 -6.429853 -1.123996 -0.815958 11 1 0 -6.067178 -2.514442 0.220592 12 1 0 -6.351617 1.259241 0.253111 13 1 0 -6.146509 -1.104219 2.269248 14 1 0 -7.578617 -0.693952 1.305902 15 1 0 -4.269900 0.869048 -0.927159 16 6 0 -3.869603 0.502915 2.522107 17 6 0 -2.423468 0.071621 2.536523 18 6 0 -4.526288 0.814023 3.658647 19 6 0 -1.973256 -0.441218 3.913529 20 1 0 -1.806157 0.950459 2.242100 21 1 0 -2.232867 -0.707651 1.774773 22 6 0 -3.950328 0.640051 5.027614 23 1 0 -5.540916 1.203176 3.635048 24 6 0 -2.417688 0.530380 5.015369 25 1 0 -0.875124 -0.572593 3.928647 26 1 0 -2.408952 -1.440965 4.101191 27 1 0 -4.263701 1.471965 5.686981 28 1 0 -4.388937 -0.283006 5.471157 29 1 0 -2.049491 0.197812 6.002886 30 1 0 -1.972872 1.528075 4.836938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553621 0.000000 3 C 2.641445 1.575729 0.000000 4 C 2.765528 2.351174 1.504246 0.000000 5 C 2.319349 2.703995 2.319292 1.379658 0.000000 6 C 1.579142 2.641064 3.092219 2.374237 1.486632 7 H 3.578782 2.222467 1.098047 2.210466 3.313692 8 H 2.173364 1.107968 2.182054 2.638174 3.252629 9 H 2.184866 1.101434 2.198218 3.335182 3.646518 10 H 1.107007 2.179094 3.006339 3.335136 2.642426 11 H 1.101459 2.183692 3.567181 3.693979 3.300417 12 H 2.743857 3.197987 2.666874 2.155943 1.082341 13 H 2.222278 3.010273 3.539101 2.625723 2.180598 14 H 2.221905 3.572140 4.061441 3.352647 2.193531 15 H 2.988432 2.219594 1.102706 2.188059 2.553693 16 C 3.702433 3.209361 2.598686 1.451539 2.510402 17 C 4.492381 3.548024 2.995627 2.542709 3.822346 18 C 4.430830 4.314637 3.816887 2.423902 2.955139 19 C 5.553672 4.772345 4.478162 3.862606 4.983613 20 H 5.186028 4.108927 3.177420 2.908250 4.263867 21 H 4.079167 2.909225 2.670847 2.732117 3.977257 22 C 5.693129 5.511724 5.107860 3.832526 4.434100 23 H 4.434097 4.640589 4.156615 2.655573 2.670942 24 C 6.332105 5.784001 5.296691 4.326668 5.279378 25 H 6.363136 5.399570 5.078659 4.703011 5.919292 26 H 5.301934 4.681293 4.751348 4.144258 5.095685 27 H 6.511573 6.422671 5.886539 4.525511 4.986852 28 H 5.701700 5.695982 5.591817 4.343760 4.776019 29 H 7.230722 6.719227 6.343542 5.390066 6.292798 30 H 6.823913 6.166892 5.407843 4.490567 5.520060 6 7 8 9 10 6 C 0.000000 7 H 4.084294 0.000000 8 H 2.994505 2.473701 0.000000 9 H 3.569629 2.580683 1.774229 0.000000 10 H 2.186921 3.997388 3.070479 2.432301 0.000000 11 H 2.198456 4.375646 2.422935 2.569437 1.771809 12 H 2.196090 3.686752 3.985452 3.927184 2.613206 13 H 1.102122 4.363385 2.951409 4.015360 3.098253 14 H 1.097936 5.101240 3.995657 4.370210 2.450895 15 H 3.502159 1.766443 3.099660 2.508411 2.941086 16 C 3.100100 2.838196 2.970285 4.228974 4.510476 17 C 4.298510 2.678537 2.995228 4.360303 5.359081 18 C 3.384435 4.163484 4.060450 5.390815 5.234651 19 C 5.205545 4.175329 3.994539 5.586616 6.534178 20 H 5.028900 2.606560 3.744437 4.806905 5.918922 21 H 4.273170 2.232779 2.217213 3.555166 4.949740 22 C 4.672797 5.263846 5.030299 6.559627 6.588417 23 H 3.114833 4.712278 4.585456 5.730581 5.100725 24 C 5.619573 5.131465 5.152522 6.716336 7.269030 25 H 6.184188 4.559381 4.574704 6.072913 7.326003 26 H 4.993779 4.590313 3.763385 5.489671 6.359754 27 H 5.340410 6.072277 6.038299 7.487474 7.329354 28 H 4.663939 5.832122 5.112167 6.741449 6.663363 29 H 6.504108 6.150118 5.994545 7.632044 8.211661 30 H 6.121151 5.136775 5.659515 7.064645 7.671597 11 12 13 14 15 11 H 0.000000 12 H 3.784527 0.000000 13 H 2.488376 3.113329 0.000000 14 H 2.603177 2.535519 1.774060 0.000000 15 H 3.999443 2.424631 4.199103 4.286857 0.000000 16 C 4.385288 3.446849 2.798413 4.082699 3.491666 17 C 5.032682 4.696250 3.913447 5.355006 4.005284 18 C 5.027250 3.889437 2.869704 4.138371 4.593298 19 C 5.890351 5.954852 4.534232 6.187379 5.515762 20 H 5.852207 4.971180 4.802197 6.074689 4.015079 21 H 4.514633 4.811260 3.964639 5.366290 3.733085 22 C 6.126936 5.380099 3.933736 5.366115 5.967738 23 H 5.075052 3.478200 2.748859 3.629910 4.747722 24 C 6.751267 6.219818 4.910927 6.472582 6.233701 25 H 6.669173 6.845228 5.551912 7.199328 6.097679 26 H 5.440038 6.135425 4.175972 5.924281 5.838116 27 H 7.001812 5.825082 4.675745 5.905397 6.641566 28 H 5.946783 5.784344 3.743751 5.262346 6.502296 29 H 7.545399 7.259120 5.693935 7.309455 7.307961 30 H 7.376716 6.344852 5.562486 6.987847 6.239830 16 17 18 19 20 16 C 0.000000 17 C 1.509148 0.000000 18 C 1.348980 2.496432 0.000000 19 C 2.534476 1.536827 2.856320 0.000000 20 H 2.129908 1.113604 3.069908 2.181367 0.000000 21 H 2.168613 1.106281 3.335304 2.170866 1.774769 22 C 2.510555 2.976566 1.495348 2.513790 3.528869 23 H 2.126568 3.493659 1.086953 3.938245 3.994070 24 C 2.885336 2.520946 2.523359 1.534787 2.870794 25 H 3.478789 2.179538 3.914920 1.106066 2.455799 26 H 2.899255 2.176308 3.124728 1.106591 3.088445 27 H 3.333286 3.908044 2.148482 3.471533 4.263649 28 H 3.095848 3.549775 2.123094 2.878672 4.314974 29 H 3.939761 3.488761 3.465500 2.186226 3.843072 30 H 3.163382 2.759747 2.901409 2.175040 2.663573 21 22 23 24 25 21 H 0.000000 22 C 3.917518 0.000000 23 H 4.249126 2.187766 0.000000 24 C 3.473951 1.536608 3.480301 0.000000 25 H 2.549682 3.483548 5.000917 2.185638 0.000000 26 H 2.445604 2.750405 4.125284 2.173016 1.771008 27 H 4.917355 1.106819 2.431862 2.178397 4.330636 28 H 4.300258 1.114066 2.628134 2.180634 3.848386 29 H 4.327866 2.181722 4.336757 1.105151 2.505020 30 H 3.800385 2.176069 3.779026 1.106840 2.538277 26 27 28 29 30 26 H 0.000000 27 H 3.799998 0.000000 28 H 2.671706 1.772622 0.000000 29 H 2.535990 2.574100 2.446821 0.000000 30 H 3.089772 2.444099 3.085389 1.770566 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.902836 -0.176402 0.948896 2 6 0 2.281781 1.185342 0.532143 3 6 0 1.687295 1.231772 -0.926401 4 6 0 0.844241 -0.013513 -0.890615 5 6 0 1.710560 -1.085005 -0.820935 6 6 0 2.033366 -1.443476 0.585255 7 1 0 1.139290 2.166947 -1.102031 8 1 0 1.459050 1.422654 1.235271 9 1 0 3.034000 1.982592 0.640384 10 1 0 3.885254 -0.288003 0.451036 11 1 0 3.095882 -0.175636 2.033305 12 1 0 2.495977 -1.231567 -1.551073 13 1 0 1.151743 -1.512703 1.242995 14 1 0 2.613622 -2.366746 0.713079 15 1 0 2.493733 1.189775 -1.677303 16 6 0 -0.531186 -0.026019 -0.426927 17 6 0 -1.201240 1.294346 -0.135052 18 6 0 -1.206516 -1.191889 -0.360404 19 6 0 -2.487668 1.134681 0.690447 20 1 0 -1.437750 1.775871 -1.110916 21 1 0 -0.512282 1.983071 0.389211 22 6 0 -2.615056 -1.311864 0.127128 23 1 0 -0.741573 -2.130171 -0.651817 24 6 0 -3.368255 0.027121 0.095931 25 1 0 -3.037301 2.093888 0.725181 26 1 0 -2.231645 0.884553 1.737554 27 1 0 -3.165429 -2.068111 -0.464674 28 1 0 -2.586511 -1.702001 1.170259 29 1 0 -4.320714 -0.056080 0.650242 30 1 0 -3.636289 0.281100 -0.947499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8502750 0.6121636 0.5375975 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 412.8693319239 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002243 0.001089 0.003740 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669060454819E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 -0.000076231 -0.000129376 -0.000863288 2 6 -0.000228078 -0.000209721 -0.000040576 3 6 0.001217193 0.000144493 -0.000584737 4 6 -0.001011476 0.001979367 -0.004474172 5 6 0.000290175 0.000703851 0.001521028 6 6 -0.002212695 -0.001808952 0.000202946 7 1 0.000388527 0.000044926 0.000276048 8 1 0.000075750 -0.000649321 -0.000705798 9 1 -0.000436558 0.000593039 -0.000491396 10 1 0.000312201 -0.000986005 0.000047432 11 1 0.000429364 -0.000190566 0.000784742 12 1 -0.000428620 0.001047984 -0.000607236 13 1 -0.000231144 -0.000678035 0.000701648 14 1 -0.000678786 0.000352931 -0.000123801 15 1 0.000286410 0.000243223 -0.000570672 16 6 0.003106038 -0.000581274 0.000791343 17 6 0.001171377 0.000703705 0.000828100 18 6 -0.000160928 0.000808079 0.001496278 19 6 0.000553100 0.001094175 -0.000103631 20 1 -0.000203259 -0.001365915 0.000267769 21 1 -0.000364788 -0.000429944 0.000043967 22 6 0.000444990 -0.001129211 0.001709022 23 1 -0.001781026 -0.000252377 -0.000105082 24 6 -0.000134594 -0.000881692 0.000095238 25 1 -0.000795782 0.000385924 0.000157614 26 1 0.000117730 -0.000190841 -0.000163573 27 1 -0.000001485 0.000459314 0.000128522 28 1 0.000463133 0.001045835 0.000237776 29 1 -0.000088708 -0.000115239 -0.000627623 30 1 -0.000021830 -0.000008376 0.000172111 ------------------------------------------------------------------- Cartesian Forces: Max 0.004474172 RMS 0.000928582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005451636 RMS 0.000716918 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.10D-03 DEPred=-2.14D-03 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 2.4000D+00 1.5489D+00 Trust test= 9.83D-01 RLast= 5.16D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00483 0.00558 0.00632 0.00767 Eigenvalues --- 0.00947 0.01021 0.01254 0.01525 0.01911 Eigenvalues --- 0.02568 0.02835 0.03003 0.03135 0.03928 Eigenvalues --- 0.04092 0.04417 0.04930 0.05053 0.05148 Eigenvalues --- 0.05360 0.05388 0.05480 0.05824 0.06111 Eigenvalues --- 0.06436 0.06470 0.06781 0.06996 0.07284 Eigenvalues --- 0.07346 0.07940 0.08009 0.08083 0.08808 Eigenvalues --- 0.08866 0.09278 0.09398 0.09568 0.10156 Eigenvalues --- 0.11801 0.12172 0.12277 0.13249 0.14376 Eigenvalues --- 0.15866 0.16498 0.18355 0.18537 0.21252 Eigenvalues --- 0.22010 0.22770 0.24784 0.27251 0.27500 Eigenvalues --- 0.28014 0.28389 0.29175 0.29717 0.29795 Eigenvalues --- 0.30170 0.30237 0.31015 0.31061 0.31341 Eigenvalues --- 0.31375 0.31384 0.31385 0.31385 0.31388 Eigenvalues --- 0.31394 0.31414 0.31427 0.31437 0.31449 Eigenvalues --- 0.31464 0.31465 0.31467 0.31469 0.31475 Eigenvalues --- 0.33954 0.38565 0.47611 0.60816 RFO step: Lambda=-9.53946674D-04 EMin= 2.38487237D-03 Quartic linear search produced a step of 0.07301. Iteration 1 RMS(Cart)= 0.07890749 RMS(Int)= 0.00176401 Iteration 2 RMS(Cart)= 0.00264914 RMS(Int)= 0.00009416 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00009415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93592 0.00072 0.00045 0.00436 0.00471 2.94063 R2 2.98415 0.00145 0.00031 0.00533 0.00557 2.98972 R3 2.09194 -0.00047 0.00005 -0.00161 -0.00156 2.09038 R4 2.08145 0.00021 0.00020 0.00116 0.00136 2.08281 R5 2.97770 0.00127 0.00029 0.00456 0.00479 2.98248 R6 2.09376 -0.00012 0.00026 -0.00005 0.00021 2.09397 R7 2.08141 0.00010 0.00009 0.00044 0.00053 2.08194 R8 2.84261 0.00156 -0.00138 -0.00073 -0.00201 2.84060 R9 2.07501 0.00038 -0.00022 0.00078 0.00056 2.07557 R10 2.08381 0.00047 -0.00025 0.00108 0.00082 2.08463 R11 2.60718 0.00197 -0.00016 0.00248 0.00238 2.60956 R12 2.74301 0.00545 -0.00199 0.01247 0.01048 2.75349 R13 2.80933 0.00322 -0.00139 0.00924 0.00795 2.81727 R14 2.04533 0.00119 -0.00070 0.00339 0.00269 2.04802 R15 2.08271 0.00081 -0.00015 0.00288 0.00273 2.08544 R16 2.07480 0.00067 -0.00009 0.00239 0.00229 2.07709 R17 2.85188 0.00065 -0.00111 -0.00240 -0.00353 2.84835 R18 2.54920 0.00343 -0.00027 0.00589 0.00561 2.55481 R19 2.90418 -0.00033 0.00034 -0.00118 -0.00080 2.90338 R20 2.10441 -0.00126 -0.00014 -0.00536 -0.00550 2.09891 R21 2.09057 0.00021 0.00000 0.00010 0.00010 2.09067 R22 2.82580 0.00182 -0.00114 0.00462 0.00346 2.82926 R23 2.05404 0.00157 -0.00053 0.00457 0.00404 2.05808 R24 2.90033 -0.00050 0.00019 -0.00230 -0.00214 2.89819 R25 2.09016 -0.00083 0.00009 -0.00301 -0.00292 2.08724 R26 2.09115 0.00010 0.00028 0.00062 0.00089 2.09204 R27 2.90377 -0.00025 0.00021 -0.00096 -0.00072 2.90305 R28 2.09158 0.00042 0.00011 0.00128 0.00139 2.09297 R29 2.10528 -0.00095 -0.00012 -0.00396 -0.00409 2.10119 R30 2.08843 -0.00056 0.00015 -0.00181 -0.00166 2.08678 R31 2.09162 -0.00004 0.00013 -0.00015 -0.00002 2.09161 A1 2.00580 0.00061 0.00061 0.01064 0.01086 2.01666 A2 1.89914 -0.00055 0.00057 -0.00213 -0.00148 1.89767 A3 1.91086 -0.00006 -0.00010 -0.00446 -0.00444 1.90642 A4 1.87987 0.00018 -0.00048 0.00237 0.00193 1.88179 A5 1.90051 -0.00032 -0.00063 -0.00575 -0.00619 1.89432 A6 1.86221 0.00011 -0.00002 -0.00133 -0.00141 1.86080 A7 2.00969 0.00060 0.00115 0.01393 0.01468 2.02437 A8 1.89056 -0.00030 -0.00008 -0.00175 -0.00176 1.88879 A9 1.91247 -0.00019 0.00008 -0.00517 -0.00496 1.90751 A10 1.87649 0.00013 -0.00046 0.00174 0.00130 1.87779 A11 1.90424 -0.00034 -0.00062 -0.00721 -0.00763 1.89660 A12 1.86474 0.00008 -0.00014 -0.00244 -0.00266 1.86208 A13 1.73659 0.00012 -0.00072 0.00445 0.00349 1.74008 A14 1.94060 0.00035 -0.00009 0.00076 0.00077 1.94137 A15 1.93188 -0.00036 0.00048 0.00093 0.00144 1.93331 A16 2.01435 -0.00005 0.00003 -0.00263 -0.00255 2.01180 A17 1.97637 -0.00001 -0.00022 -0.00178 -0.00192 1.97445 A18 1.86346 -0.00006 0.00048 -0.00125 -0.00081 1.86265 A19 1.86734 -0.00006 -0.00096 0.00458 0.00344 1.87078 A20 2.14813 0.00084 0.00130 0.00682 0.00795 2.15608 A21 2.17995 -0.00078 0.00160 -0.00131 0.00007 2.18002 A22 1.95130 0.00057 -0.00098 0.00807 0.00706 1.95836 A23 2.12558 -0.00046 0.00116 -0.00339 -0.00226 2.12332 A24 2.03518 -0.00021 0.00055 -0.00083 -0.00030 2.03488 A25 1.71519 -0.00061 -0.00043 0.00102 0.00033 1.71553 A26 1.93201 -0.00003 0.00016 0.00030 0.00051 1.93252 A27 1.93578 0.00043 -0.00026 0.00073 0.00057 1.93635 A28 1.98882 0.00017 -0.00017 0.00133 0.00125 1.99007 A29 2.01269 0.00022 -0.00012 -0.00243 -0.00249 2.01019 A30 1.87597 -0.00017 0.00071 -0.00071 -0.00004 1.87593 A31 2.06571 0.00119 0.00053 0.00506 0.00552 2.07123 A32 2.09159 -0.00009 -0.00082 -0.00462 -0.00554 2.08605 A33 2.12273 -0.00110 0.00142 -0.00005 0.00099 2.12372 A34 1.96562 0.00048 -0.00043 0.00111 0.00046 1.96608 A35 1.87877 0.00023 0.00063 0.00639 0.00704 1.88581 A36 1.93888 -0.00031 -0.00088 -0.00659 -0.00739 1.93149 A37 1.91543 -0.00054 0.00100 0.00152 0.00262 1.91805 A38 1.90861 -0.00001 -0.00005 -0.00281 -0.00290 1.90572 A39 1.85287 0.00011 -0.00020 0.00059 0.00038 1.85325 A40 2.16154 -0.00004 0.00081 0.00397 0.00434 2.16588 A41 2.11611 -0.00009 -0.00039 -0.00354 -0.00407 2.11204 A42 2.00542 0.00013 0.00027 -0.00029 -0.00016 2.00526 A43 1.92535 0.00071 0.00033 0.00598 0.00629 1.93164 A44 1.92062 -0.00028 0.00086 0.00063 0.00152 1.92214 A45 1.91568 -0.00015 -0.00080 -0.00301 -0.00384 1.91184 A46 1.93144 -0.00030 -0.00002 -0.00354 -0.00355 1.92788 A47 1.91364 -0.00015 -0.00014 0.00033 0.00017 1.91381 A48 1.85592 0.00014 -0.00025 -0.00069 -0.00094 1.85498 A49 1.96620 -0.00026 -0.00006 -0.00119 -0.00146 1.96474 A50 1.92718 0.00014 -0.00096 -0.00279 -0.00368 1.92349 A51 1.88518 0.00030 0.00061 0.00618 0.00684 1.89202 A52 1.91856 0.00013 -0.00013 -0.00212 -0.00226 1.91629 A53 1.91423 -0.00019 0.00087 0.00190 0.00287 1.91710 A54 1.84846 -0.00012 -0.00031 -0.00183 -0.00216 1.84630 A55 1.91742 0.00046 0.00016 0.00378 0.00388 1.92131 A56 1.93320 -0.00015 -0.00012 -0.00260 -0.00271 1.93049 A57 1.91614 -0.00023 0.00015 -0.00051 -0.00036 1.91578 A58 1.92481 -0.00017 0.00068 0.00184 0.00256 1.92736 A59 1.91537 -0.00002 -0.00070 -0.00225 -0.00296 1.91241 A60 1.85606 0.00009 -0.00019 -0.00044 -0.00063 1.85542 D1 -0.79255 0.00003 0.00496 0.04217 0.04725 -0.74530 D2 1.30839 0.00037 0.00506 0.05231 0.05740 1.36579 D3 -2.94653 0.00019 0.00488 0.04561 0.05059 -2.89594 D4 1.31652 0.00027 0.00517 0.05082 0.05603 1.37255 D5 -2.86572 0.00061 0.00527 0.06096 0.06618 -2.79954 D6 -0.83746 0.00043 0.00510 0.05426 0.05937 -0.77809 D7 -2.93749 0.00006 0.00542 0.04556 0.05107 -2.88641 D8 -0.83655 0.00040 0.00552 0.05570 0.06123 -0.77533 D9 1.19171 0.00022 0.00534 0.04900 0.05441 1.24612 D10 0.81958 -0.00052 -0.00294 -0.03252 -0.03545 0.78413 D11 -1.26727 -0.00038 -0.00259 -0.03468 -0.03724 -1.30451 D12 2.93510 -0.00042 -0.00342 -0.03446 -0.03790 2.89721 D13 -1.30001 -0.00035 -0.00372 -0.03855 -0.04223 -1.34225 D14 2.89632 -0.00021 -0.00337 -0.04071 -0.04402 2.85230 D15 0.81551 -0.00025 -0.00420 -0.04049 -0.04468 0.77083 D16 2.97006 -0.00041 -0.00312 -0.03528 -0.03841 2.93165 D17 0.88321 -0.00027 -0.00277 -0.03744 -0.04020 0.84301 D18 -1.19761 -0.00031 -0.00359 -0.03722 -0.04085 -1.23846 D19 0.86652 -0.00026 -0.00260 -0.03124 -0.03382 0.83270 D20 2.99773 -0.00009 -0.00301 -0.03146 -0.03447 2.96325 D21 -1.21727 -0.00017 -0.00217 -0.03193 -0.03406 -1.25133 D22 -1.24211 -0.00035 -0.00290 -0.03931 -0.04217 -1.28428 D23 0.88910 -0.00018 -0.00331 -0.03952 -0.04282 0.84627 D24 2.95729 -0.00026 -0.00247 -0.04000 -0.04241 2.91488 D25 3.02487 -0.00034 -0.00215 -0.03366 -0.03583 2.98904 D26 -1.12711 -0.00017 -0.00257 -0.03387 -0.03648 -1.16360 D27 0.94108 -0.00025 -0.00172 -0.03435 -0.03607 0.90501 D28 -1.18520 0.00076 -0.00115 0.01437 0.01326 -1.17194 D29 1.53628 0.00052 0.00326 0.03659 0.03990 1.57618 D30 3.02057 0.00028 -0.00059 0.01184 0.01129 3.03185 D31 -0.54114 0.00004 0.00382 0.03405 0.03793 -0.50321 D32 0.86546 0.00041 -0.00110 0.01726 0.01613 0.88160 D33 -2.69624 0.00017 0.00331 0.03947 0.04278 -2.65346 D34 1.56167 -0.00053 0.00447 0.00115 0.00551 1.56719 D35 -0.96247 -0.00033 0.00320 -0.00510 -0.00196 -0.96443 D36 -1.15010 -0.00079 0.00007 -0.02410 -0.02401 -1.17411 D37 2.60894 -0.00059 -0.00120 -0.03035 -0.03149 2.57745 D38 0.14077 -0.00027 -0.00970 -0.11432 -0.12399 0.01679 D39 -3.08459 -0.00039 -0.00083 -0.10907 -0.10997 3.08862 D40 2.78671 -0.00026 -0.00520 -0.08618 -0.09132 2.69540 D41 -0.43865 -0.00039 0.00366 -0.08093 -0.07730 -0.51595 D42 -1.21595 0.00049 -0.00123 0.01092 0.00975 -1.20620 D43 0.82763 0.00017 -0.00135 0.01238 0.01103 0.83866 D44 3.00963 0.00026 -0.00060 0.01044 0.00991 3.01953 D45 1.34279 0.00018 0.00025 0.01562 0.01588 1.35867 D46 -2.89682 -0.00014 0.00012 0.01707 0.01716 -2.87966 D47 -0.71482 -0.00004 0.00087 0.01513 0.01604 -0.69878 D48 -2.87203 -0.00040 0.00150 -0.02134 -0.01966 -2.89168 D49 1.29745 -0.00018 0.00010 -0.02826 -0.02805 1.26940 D50 -0.72421 -0.00028 0.00045 -0.02914 -0.02858 -0.75279 D51 0.35491 -0.00032 -0.00725 -0.02647 -0.03367 0.32124 D52 -1.75880 -0.00011 -0.00866 -0.03339 -0.04206 -1.80086 D53 2.50273 -0.00021 -0.00831 -0.03427 -0.04259 2.46014 D54 3.12074 0.00022 0.00108 0.02995 0.03118 -3.13126 D55 -0.00375 0.00039 -0.00907 0.01955 0.01065 0.00690 D56 -0.10744 0.00020 0.01013 0.03562 0.04585 -0.06159 D57 3.05126 0.00037 -0.00002 0.02522 0.02531 3.07657 D58 -0.82864 -0.00002 0.00218 0.01075 0.01297 -0.81567 D59 -2.96465 0.00006 0.00143 0.01079 0.01220 -2.95244 D60 1.28187 0.00015 0.00170 0.01303 0.01472 1.29658 D61 1.26401 0.00022 0.00337 0.02060 0.02402 1.28803 D62 -0.87200 0.00030 0.00262 0.02064 0.02326 -0.84874 D63 -2.90867 0.00039 0.00289 0.02289 0.02577 -2.88290 D64 -2.99328 0.00004 0.00366 0.02057 0.02430 -2.96897 D65 1.15390 0.00012 0.00291 0.02061 0.02354 1.17744 D66 -0.88277 0.00021 0.00318 0.02285 0.02605 -0.85672 D67 0.33729 -0.00020 -0.00747 -0.02910 -0.03652 0.30078 D68 2.48977 -0.00011 -0.00841 -0.03479 -0.04322 2.44655 D69 -1.77966 -0.00001 -0.00894 -0.03498 -0.04392 -1.82357 D70 -2.82042 -0.00036 0.00204 -0.01933 -0.01715 -2.83757 D71 -0.66795 -0.00028 0.00110 -0.02502 -0.02385 -0.69180 D72 1.34581 -0.00017 0.00057 -0.02521 -0.02455 1.32126 D73 1.06569 0.00023 0.00044 -0.00436 -0.00399 1.06169 D74 -3.08676 0.00022 0.00132 -0.00123 0.00004 -3.08671 D75 -1.04220 0.00010 0.00110 -0.00364 -0.00256 -1.04476 D76 -3.08786 0.00017 0.00172 -0.00190 -0.00021 -3.08808 D77 -0.95712 0.00016 0.00260 0.00123 0.00382 -0.95330 D78 1.08744 0.00004 0.00239 -0.00118 0.00121 1.08865 D79 -1.04603 0.00006 0.00132 -0.00464 -0.00336 -1.04939 D80 1.08471 0.00005 0.00220 -0.00152 0.00068 1.08539 D81 3.12927 -0.00006 0.00198 -0.00392 -0.00193 3.12734 D82 -0.80289 0.00021 0.00212 0.01464 0.01677 -0.78612 D83 -2.93861 0.00021 0.00172 0.01417 0.01587 -2.92274 D84 1.30546 0.00021 0.00196 0.01497 0.01690 1.32237 D85 -2.96016 0.00012 0.00351 0.02068 0.02424 -2.93592 D86 1.18731 0.00012 0.00311 0.02021 0.02334 1.21065 D87 -0.85180 0.00012 0.00335 0.02100 0.02437 -0.82743 D88 1.29744 0.00030 0.00346 0.02301 0.02649 1.32393 D89 -0.83828 0.00030 0.00305 0.02254 0.02559 -0.81269 D90 -2.87739 0.00030 0.00330 0.02334 0.02662 -2.85077 Item Value Threshold Converged? Maximum Force 0.005452 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.276827 0.001800 NO RMS Displacement 0.079247 0.001200 NO Predicted change in Energy=-5.462314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.843737 -1.459013 0.048494 2 6 0 -4.341285 -1.152999 -0.217010 3 6 0 -3.904451 0.355420 -0.059664 4 6 0 -4.547990 0.668880 1.262134 5 6 0 -5.914918 0.628274 1.070318 6 6 0 -6.476439 -0.732915 1.303674 7 1 0 -2.811161 0.457608 -0.084769 8 1 0 -3.735240 -1.752694 0.490745 9 1 0 -4.073905 -1.493722 -1.230023 10 1 0 -6.428969 -1.165317 -0.843068 11 1 0 -5.976970 -2.546479 0.168759 12 1 0 -6.400862 1.229868 0.311049 13 1 0 -6.135265 -1.205010 2.241004 14 1 0 -7.573567 -0.796076 1.282426 15 1 0 -4.299418 0.965676 -0.889428 16 6 0 -3.880376 0.490371 2.544915 17 6 0 -2.460614 -0.015615 2.557074 18 6 0 -4.513479 0.856305 3.682032 19 6 0 -2.011312 -0.483807 3.949718 20 1 0 -1.800145 0.803968 2.202522 21 1 0 -2.335792 -0.845796 1.836523 22 6 0 -3.919943 0.730654 5.050781 23 1 0 -5.517765 1.276755 3.654688 24 6 0 -2.394989 0.547836 5.017710 25 1 0 -0.921085 -0.660735 3.957869 26 1 0 -2.485361 -1.456373 4.184196 27 1 0 -4.178281 1.616969 5.662648 28 1 0 -4.393112 -0.136999 5.560312 29 1 0 -2.022403 0.237246 6.009746 30 1 0 -1.910122 1.517132 4.793114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556116 0.000000 3 C 2.657950 1.578262 0.000000 4 C 2.771248 2.355809 1.503179 0.000000 5 C 2.325072 2.703048 2.322346 1.380919 0.000000 6 C 1.582090 2.654775 3.107779 2.384465 1.490838 7 H 3.589946 2.225494 1.098342 2.208021 3.316122 8 H 2.174303 1.108080 2.185343 2.668262 3.279621 9 H 2.183601 1.101716 2.194944 3.333534 3.630946 10 H 1.106181 2.179570 3.049517 3.366636 2.672501 11 H 1.102177 2.183132 3.573307 3.684560 3.300866 12 H 2.758515 3.193550 2.670984 2.156943 1.083765 13 H 2.226344 3.043501 3.564343 2.643689 2.186318 14 H 2.225845 3.580970 4.073028 3.361640 2.196560 15 H 3.023861 2.223215 1.103141 2.186114 2.562087 16 C 3.726527 3.246741 2.608184 1.457087 2.516508 17 C 4.452178 3.539224 3.011586 2.550008 3.815397 18 C 4.509200 4.389702 3.823884 2.427391 2.972722 19 C 5.555003 4.820603 4.512584 3.871244 4.976526 20 H 5.109947 4.017617 3.121983 2.907443 4.271313 21 H 3.984817 2.886759 2.738455 2.741895 3.945897 22 C 5.789516 5.610285 5.124226 3.840847 4.453593 23 H 4.538207 4.719942 4.153077 2.652224 2.693923 24 C 6.372944 5.838082 5.300493 4.330637 5.289449 25 H 6.336636 5.419382 5.106232 4.710552 5.910826 26 H 5.327544 4.786137 4.827707 4.160479 5.079749 27 H 6.614691 6.501513 5.866118 4.516645 5.008285 28 H 5.850827 5.866207 5.662631 4.375816 4.802247 29 H 7.281237 6.788408 6.355612 5.394879 6.300994 30 H 6.844135 6.175880 5.373674 4.488396 5.539645 6 7 8 9 10 6 C 0.000000 7 H 4.096264 0.000000 8 H 3.035618 2.463853 0.000000 9 H 3.573600 2.591103 1.772795 0.000000 10 H 2.190371 4.037008 3.062719 2.409131 0.000000 11 H 2.196933 4.371631 2.399817 2.585835 1.770792 12 H 2.200803 3.693103 4.004186 3.899689 2.658888 13 H 1.103567 4.384425 3.020510 4.047293 3.098279 14 H 1.099150 5.110915 4.034183 4.364257 2.442164 15 H 3.526235 1.766499 3.100437 2.493090 3.013016 16 C 3.126764 2.838931 3.044999 4.268985 4.551379 17 C 4.267597 2.706687 2.985268 4.373740 5.350759 18 C 3.469210 4.152786 4.194859 5.462978 5.313434 19 C 5.196245 4.219373 4.067738 5.666033 6.553697 20 H 5.003765 2.524642 3.634734 4.715053 5.880451 21 H 4.176318 2.369852 2.142904 3.583929 4.902693 22 C 4.766394 5.260972 5.195677 6.664836 6.680372 23 H 3.238070 4.688309 4.729216 5.798333 5.198443 24 C 5.665035 5.120218 5.251868 6.783869 7.318237 25 H 6.157265 4.600652 4.597041 6.127671 7.323959 26 H 4.974887 4.689726 3.910445 5.642573 6.396104 27 H 5.459317 6.020460 6.188658 7.562817 7.425028 28 H 4.776435 5.892628 5.361322 6.931900 6.797457 29 H 6.551852 6.149293 6.111713 7.721344 8.267168 30 H 6.171722 5.072298 5.703787 7.072861 7.705975 11 12 13 14 15 11 H 0.000000 12 H 3.802726 0.000000 13 H 2.473620 3.118317 0.000000 14 H 2.617878 2.534415 1.776180 0.000000 15 H 4.033506 2.434545 4.228690 4.305899 0.000000 16 C 4.389109 3.448168 2.837464 4.109560 3.492309 17 C 4.947128 4.703340 3.875257 5.326926 4.027718 18 C 5.105274 3.881403 2.992619 4.225235 4.577776 19 C 5.854631 5.953548 4.521816 6.176621 5.545608 20 H 5.727787 4.992560 4.778152 6.061280 3.979029 21 H 4.351085 4.812509 3.837790 5.267237 3.816814 22 C 6.229373 5.373009 4.068082 5.466294 5.956956 23 H 5.194197 3.458609 2.922151 3.761725 4.714884 24 C 6.776260 6.218106 4.977170 6.525038 6.220588 25 H 6.593584 6.848476 5.516478 7.171599 6.128184 26 H 5.431703 6.127667 4.142581 5.894583 5.907520 27 H 7.124071 5.807695 4.847783 6.044593 6.585481 28 H 6.114167 5.783956 3.897890 5.371219 6.543991 29 H 7.583195 7.254747 5.761870 7.364152 7.301645 30 H 7.378132 6.351234 5.636945 7.053402 6.189033 16 17 18 19 20 16 C 0.000000 17 C 1.507280 0.000000 18 C 1.351948 2.498005 0.000000 19 C 2.532961 1.536403 2.851034 0.000000 20 H 2.131416 1.110695 3.090934 2.180746 0.000000 21 H 2.161689 1.106334 3.323458 2.168390 1.772736 22 C 2.517671 2.984147 1.497180 2.515974 3.551267 23 H 2.128624 3.495876 1.089089 3.934696 4.019081 24 C 2.885202 2.525176 2.523329 1.533656 2.888724 25 H 3.475469 2.179118 3.909321 1.104521 2.449356 26 H 2.902262 2.173459 3.116715 1.107062 3.083131 27 H 3.328398 3.906444 2.147978 3.470323 4.276561 28 H 3.122357 3.573335 2.128163 2.896076 4.345532 29 H 3.939694 3.489543 3.465104 2.182603 3.855584 30 H 3.160781 2.766266 2.906659 2.173778 2.689213 21 22 23 24 25 21 H 0.000000 22 C 3.914867 0.000000 23 H 4.235080 2.190967 0.000000 24 C 3.473567 1.536229 3.484376 0.000000 25 H 2.556511 3.481892 4.997525 2.180895 0.000000 26 H 2.430379 2.755373 4.116533 2.172503 1.769526 27 H 4.909095 1.107553 2.437594 2.176952 4.324759 28 H 4.312953 1.111904 2.625823 2.180805 3.859676 29 H 4.322844 2.182596 4.341018 1.104275 2.495891 30 H 3.808681 2.173550 3.790631 1.106830 2.533561 26 27 28 29 30 26 H 0.000000 27 H 3.807523 0.000000 28 H 2.697028 1.770036 0.000000 29 H 2.532846 2.583007 2.441784 0.000000 30 H 3.089241 2.431173 3.080581 1.769437 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928303 -0.131698 0.945474 2 6 0 2.335927 1.208277 0.421016 3 6 0 1.688338 1.162062 -1.017526 4 6 0 0.838149 -0.069143 -0.873085 5 6 0 1.695310 -1.144318 -0.745765 6 6 0 2.047939 -1.418427 0.676597 7 1 0 1.139385 2.087825 -1.236544 8 1 0 1.552687 1.541959 1.130264 9 1 0 3.120799 1.981374 0.429734 10 1 0 3.915703 -0.292418 0.473408 11 1 0 3.107040 -0.049780 2.029973 12 1 0 2.461111 -1.351767 -1.484046 13 1 0 1.179741 -1.446832 1.357248 14 1 0 2.630198 -2.335230 0.845647 15 1 0 2.466007 1.063009 -1.793631 16 6 0 -0.542557 -0.043946 -0.408200 17 6 0 -1.168051 1.285376 -0.071224 18 6 0 -1.252819 -1.193565 -0.367362 19 6 0 -2.474669 1.139842 0.723824 20 1 0 -1.362400 1.825207 -1.022253 21 1 0 -0.461788 1.915103 0.502021 22 6 0 -2.678965 -1.283593 0.079347 23 1 0 -0.806836 -2.139731 -0.670650 24 6 0 -3.382592 0.082014 0.084467 25 1 0 -2.995420 2.112243 0.780579 26 1 0 -2.243090 0.850410 1.766986 27 1 0 -3.237560 -1.990948 -0.564310 28 1 0 -2.699893 -1.722770 1.100629 29 1 0 -4.344267 0.018109 0.623467 30 1 0 -3.627293 0.376948 -0.953901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8573401 0.6028510 0.5322391 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 411.9350078143 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.013438 -0.001626 0.004587 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663242484118E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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 0.000144031 0.000878616 0.000331376 2 6 -0.000070384 0.000151150 0.000198864 3 6 -0.000092913 -0.000951103 0.000584883 4 6 -0.001632595 0.001445822 -0.000677778 5 6 0.000532669 -0.001595151 0.002142924 6 6 0.000999860 0.000872109 -0.000850827 7 1 0.000175037 -0.000279987 0.000271553 8 1 -0.000048663 0.000106595 -0.000472511 9 1 -0.000494522 0.000387001 -0.000468402 10 1 0.000226226 -0.000367989 0.000243861 11 1 0.000520615 0.000033731 0.000600454 12 1 0.000033767 -0.000086948 -0.000492701 13 1 -0.000117326 0.000114722 -0.000238997 14 1 0.000240182 0.000382273 -0.000221868 15 1 0.000176728 -0.000151585 -0.000461941 16 6 -0.001891401 -0.000480069 0.001302473 17 6 0.000816550 0.000366651 0.000304643 18 6 0.000997130 0.000922896 -0.001700555 19 6 0.000129568 0.000249063 -0.000025644 20 1 0.000359109 -0.000308135 0.000164729 21 1 -0.000342998 -0.000633321 -0.000551643 22 6 0.000013547 -0.000665165 0.000146133 23 1 -0.000703202 -0.000774921 0.000057768 24 6 -0.000240923 -0.000212325 -0.000163073 25 1 0.000092392 0.000202231 -0.000127869 26 1 0.000067265 -0.000140017 0.000068586 27 1 -0.000080718 0.000340269 -0.000041325 28 1 0.000183527 0.000269337 0.000050082 29 1 -0.000179172 -0.000169931 -0.000050723 30 1 0.000186616 0.000094179 0.000077530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142924 RMS 0.000619460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001885415 RMS 0.000332639 Search for a local minimum. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.82D-04 DEPred=-5.46D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 2.6049D+00 1.0948D+00 Trust test= 1.07D+00 RLast= 3.65D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00246 0.00357 0.00479 0.00620 0.00755 Eigenvalues --- 0.00961 0.01029 0.01325 0.01510 0.01906 Eigenvalues --- 0.02538 0.02840 0.03011 0.03117 0.03858 Eigenvalues --- 0.04099 0.04392 0.04916 0.05050 0.05117 Eigenvalues --- 0.05328 0.05377 0.05474 0.05808 0.06084 Eigenvalues --- 0.06439 0.06487 0.06803 0.07011 0.07346 Eigenvalues --- 0.07365 0.07895 0.08044 0.08140 0.08911 Eigenvalues --- 0.08984 0.09324 0.09387 0.09545 0.10256 Eigenvalues --- 0.11773 0.12200 0.12351 0.13325 0.14666 Eigenvalues --- 0.15880 0.16611 0.18483 0.18703 0.21612 Eigenvalues --- 0.22081 0.22832 0.24790 0.27166 0.27513 Eigenvalues --- 0.28351 0.28701 0.29423 0.29782 0.29964 Eigenvalues --- 0.30226 0.30270 0.30895 0.31060 0.31243 Eigenvalues --- 0.31357 0.31383 0.31384 0.31385 0.31390 Eigenvalues --- 0.31403 0.31423 0.31429 0.31437 0.31461 Eigenvalues --- 0.31465 0.31466 0.31467 0.31474 0.31826 Eigenvalues --- 0.36151 0.38259 0.47827 0.65419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.00254101D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26248 -0.26248 Iteration 1 RMS(Cart)= 0.03712409 RMS(Int)= 0.00063069 Iteration 2 RMS(Cart)= 0.00084285 RMS(Int)= 0.00009297 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00009297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94063 -0.00105 0.00124 -0.00278 -0.00166 2.93897 R2 2.98972 -0.00072 0.00146 -0.00293 -0.00152 2.98820 R3 2.09038 -0.00041 -0.00041 -0.00168 -0.00209 2.08829 R4 2.08281 -0.00003 0.00036 0.00052 0.00088 2.08369 R5 2.98248 -0.00105 0.00126 -0.00340 -0.00223 2.98025 R6 2.09397 -0.00039 0.00006 -0.00111 -0.00106 2.09291 R7 2.08194 0.00019 0.00014 0.00125 0.00139 2.08333 R8 2.84060 0.00027 -0.00053 0.00139 0.00094 2.84153 R9 2.07557 0.00014 0.00015 0.00092 0.00107 2.07664 R10 2.08463 0.00020 0.00022 0.00115 0.00137 2.08600 R11 2.60956 -0.00159 0.00063 -0.00435 -0.00363 2.60593 R12 2.75349 -0.00059 0.00275 0.00094 0.00369 2.75719 R13 2.81727 -0.00189 0.00209 -0.00831 -0.00611 2.81116 R14 2.04802 0.00028 0.00071 0.00169 0.00240 2.05041 R15 2.08544 -0.00029 0.00072 -0.00054 0.00017 2.08561 R16 2.07709 -0.00026 0.00060 -0.00040 0.00020 2.07729 R17 2.84835 0.00089 -0.00093 0.00404 0.00311 2.85146 R18 2.55481 -0.00151 0.00147 -0.00266 -0.00121 2.55361 R19 2.90338 -0.00025 -0.00021 -0.00074 -0.00093 2.90245 R20 2.09891 -0.00007 -0.00144 -0.00105 -0.00249 2.09642 R21 2.09067 0.00080 0.00003 0.00360 0.00362 2.09429 R22 2.82926 0.00022 0.00091 0.00115 0.00204 2.83130 R23 2.05808 0.00035 0.00106 0.00229 0.00334 2.06143 R24 2.89819 -0.00008 -0.00056 -0.00042 -0.00098 2.89721 R25 2.08724 0.00006 -0.00077 0.00007 -0.00070 2.08654 R26 2.09204 0.00011 0.00023 0.00107 0.00130 2.09334 R27 2.90305 0.00009 -0.00019 0.00021 0.00003 2.90308 R28 2.09297 0.00027 0.00036 0.00168 0.00205 2.09502 R29 2.10119 -0.00027 -0.00107 -0.00169 -0.00276 2.09843 R30 2.08678 -0.00006 -0.00043 -0.00014 -0.00058 2.08620 R31 2.09161 0.00015 0.00000 0.00098 0.00097 2.09258 A1 2.01666 0.00019 0.00285 0.01020 0.01255 2.02920 A2 1.89767 -0.00004 -0.00039 -0.00059 -0.00090 1.89677 A3 1.90642 -0.00024 -0.00117 -0.00672 -0.00770 1.89872 A4 1.88179 -0.00001 0.00051 0.00001 0.00059 1.88238 A5 1.89432 -0.00007 -0.00162 -0.00497 -0.00637 1.88796 A6 1.86080 0.00017 -0.00037 0.00165 0.00119 1.86199 A7 2.02437 -0.00015 0.00385 0.00763 0.01091 2.03527 A8 1.88879 -0.00010 -0.00046 -0.00013 -0.00047 1.88832 A9 1.90751 0.00012 -0.00130 -0.00450 -0.00561 1.90191 A10 1.87779 -0.00001 0.00034 -0.00119 -0.00076 1.87703 A11 1.89660 0.00006 -0.00200 -0.00357 -0.00534 1.89127 A12 1.86208 0.00010 -0.00070 0.00149 0.00070 1.86278 A13 1.74008 -0.00018 0.00092 0.00604 0.00658 1.74666 A14 1.94137 -0.00024 0.00020 -0.00485 -0.00449 1.93688 A15 1.93331 0.00003 0.00038 -0.00228 -0.00185 1.93146 A16 2.01180 0.00031 -0.00067 -0.00191 -0.00246 2.00933 A17 1.97445 0.00000 -0.00050 0.00226 0.00187 1.97631 A18 1.86265 0.00004 -0.00021 0.00055 0.00027 1.86292 A19 1.87078 0.00056 0.00090 0.00485 0.00567 1.87645 A20 2.15608 -0.00017 0.00209 -0.00353 -0.00149 2.15460 A21 2.18002 -0.00052 0.00002 -0.00744 -0.00747 2.17255 A22 1.95836 -0.00019 0.00185 -0.00238 -0.00061 1.95775 A23 2.12332 -0.00006 -0.00059 -0.00089 -0.00146 2.12186 A24 2.03488 0.00004 -0.00008 0.00059 0.00051 2.03539 A25 1.71553 0.00032 0.00009 0.00547 0.00526 1.72079 A26 1.93252 -0.00014 0.00013 0.00015 0.00035 1.93288 A27 1.93635 0.00001 0.00015 -0.00083 -0.00056 1.93579 A28 1.99007 -0.00010 0.00033 -0.00171 -0.00132 1.98875 A29 2.01019 -0.00024 -0.00065 -0.00486 -0.00542 2.00477 A30 1.87593 0.00015 -0.00001 0.00195 0.00189 1.87782 A31 2.07123 -0.00015 0.00145 -0.00004 0.00134 2.07258 A32 2.08605 -0.00028 -0.00146 -0.00287 -0.00439 2.08166 A33 2.12372 0.00043 0.00026 0.00448 0.00447 2.12819 A34 1.96608 -0.00021 0.00012 -0.00010 -0.00012 1.96595 A35 1.88581 0.00039 0.00185 0.00717 0.00906 1.89487 A36 1.93149 -0.00018 -0.00194 -0.00609 -0.00800 1.92349 A37 1.91805 -0.00027 0.00069 -0.00152 -0.00080 1.91725 A38 1.90572 0.00026 -0.00076 0.00001 -0.00075 1.90497 A39 1.85325 0.00002 0.00010 0.00061 0.00072 1.85397 A40 2.16588 -0.00022 0.00114 -0.00058 0.00037 2.16625 A41 2.11204 0.00010 -0.00107 -0.00067 -0.00171 2.11033 A42 2.00526 0.00012 -0.00004 0.00131 0.00130 2.00655 A43 1.93164 -0.00013 0.00165 0.00318 0.00479 1.93644 A44 1.92214 -0.00005 0.00040 -0.00117 -0.00074 1.92140 A45 1.91184 0.00009 -0.00101 -0.00064 -0.00166 1.91018 A46 1.92788 0.00018 -0.00093 -0.00086 -0.00179 1.92610 A47 1.91381 -0.00010 0.00005 -0.00068 -0.00062 1.91319 A48 1.85498 0.00001 -0.00025 0.00002 -0.00023 1.85475 A49 1.96474 0.00009 -0.00038 0.00077 0.00023 1.96497 A50 1.92349 -0.00020 -0.00097 -0.00348 -0.00440 1.91909 A51 1.89202 0.00014 0.00179 0.00325 0.00508 1.89710 A52 1.91629 0.00014 -0.00059 -0.00047 -0.00105 1.91524 A53 1.91710 -0.00021 0.00075 0.00039 0.00120 1.91830 A54 1.84630 0.00003 -0.00057 -0.00048 -0.00106 1.84525 A55 1.92131 0.00001 0.00102 0.00480 0.00578 1.92709 A56 1.93049 -0.00004 -0.00071 -0.00264 -0.00334 1.92715 A57 1.91578 0.00000 -0.00009 -0.00021 -0.00030 1.91548 A58 1.92736 -0.00007 0.00067 -0.00181 -0.00110 1.92626 A59 1.91241 0.00007 -0.00078 0.00000 -0.00079 1.91161 A60 1.85542 0.00003 -0.00017 -0.00033 -0.00051 1.85491 D1 -0.74530 0.00019 0.01240 0.04432 0.05681 -0.68849 D2 1.36579 -0.00001 0.01507 0.04782 0.06289 1.42868 D3 -2.89594 0.00012 0.01328 0.04711 0.06048 -2.83546 D4 1.37255 0.00028 0.01471 0.05090 0.06561 1.43816 D5 -2.79954 0.00008 0.01737 0.05440 0.07169 -2.72785 D6 -0.77809 0.00021 0.01558 0.05369 0.06928 -0.70881 D7 -2.88641 0.00033 0.01341 0.04886 0.06235 -2.82406 D8 -0.77533 0.00013 0.01607 0.05236 0.06844 -0.70689 D9 1.24612 0.00026 0.01428 0.05165 0.06603 1.31215 D10 0.78413 0.00003 -0.00931 -0.02421 -0.03355 0.75058 D11 -1.30451 0.00004 -0.00977 -0.02516 -0.03493 -1.33944 D12 2.89721 -0.00006 -0.00995 -0.02717 -0.03716 2.86005 D13 -1.34225 -0.00004 -0.01109 -0.03034 -0.04141 -1.38365 D14 2.85230 -0.00003 -0.01155 -0.03129 -0.04279 2.80951 D15 0.77083 -0.00014 -0.01173 -0.03330 -0.04501 0.72582 D16 2.93165 -0.00020 -0.01008 -0.02973 -0.03985 2.89179 D17 0.84301 -0.00020 -0.01055 -0.03068 -0.04124 0.80178 D18 -1.23846 -0.00030 -0.01072 -0.03269 -0.04346 -1.28192 D19 0.83270 -0.00053 -0.00888 -0.03573 -0.04463 0.78807 D20 2.96325 -0.00037 -0.00905 -0.03670 -0.04579 2.91746 D21 -1.25133 -0.00046 -0.00894 -0.04061 -0.04951 -1.30084 D22 -1.28428 -0.00029 -0.01107 -0.03974 -0.05078 -1.33505 D23 0.84627 -0.00013 -0.01124 -0.04070 -0.05193 0.79434 D24 2.91488 -0.00021 -0.01113 -0.04461 -0.05566 2.85922 D25 2.98904 -0.00043 -0.00940 -0.03905 -0.04850 2.94054 D26 -1.16360 -0.00027 -0.00958 -0.04001 -0.04966 -1.21325 D27 0.90501 -0.00035 -0.00947 -0.04392 -0.05338 0.85163 D28 -1.17194 0.00004 0.00348 0.01059 0.01416 -1.15778 D29 1.57618 -0.00038 0.01047 -0.00590 0.00461 1.58079 D30 3.03185 0.00029 0.00296 0.01343 0.01650 3.04835 D31 -0.50321 -0.00013 0.00996 -0.00306 0.00694 -0.49626 D32 0.88160 -0.00003 0.00423 0.01233 0.01657 0.89817 D33 -2.65346 -0.00045 0.01123 -0.00416 0.00702 -2.64644 D34 1.56719 -0.00024 0.00145 0.00261 0.00393 1.57112 D35 -0.96443 0.00009 -0.00051 0.00682 0.00625 -0.95818 D36 -1.17411 0.00009 -0.00630 0.01821 0.01186 -1.16226 D37 2.57745 0.00041 -0.00827 0.02242 0.01417 2.59162 D38 0.01679 0.00012 -0.03254 -0.01403 -0.04651 -0.02973 D39 3.08862 0.00011 -0.02886 0.01115 -0.01773 3.07089 D40 2.69540 -0.00012 -0.02397 -0.03051 -0.05446 2.64093 D41 -0.51595 -0.00012 -0.02029 -0.00533 -0.02568 -0.54163 D42 -1.20620 0.00029 0.00256 0.00572 0.00834 -1.19786 D43 0.83866 0.00027 0.00290 0.00838 0.01127 0.84992 D44 3.01953 0.00018 0.00260 0.00537 0.00806 3.02759 D45 1.35867 -0.00005 0.00417 0.00125 0.00542 1.36410 D46 -2.87966 -0.00007 0.00450 0.00391 0.00835 -2.87131 D47 -0.69878 -0.00016 0.00421 0.00091 0.00514 -0.69364 D48 -2.89168 -0.00009 -0.00516 0.00364 -0.00144 -2.89312 D49 1.26940 0.00012 -0.00736 0.00066 -0.00665 1.26275 D50 -0.75279 -0.00003 -0.00750 -0.00089 -0.00833 -0.76112 D51 0.32124 -0.00005 -0.00884 -0.02180 -0.03065 0.29059 D52 -1.80086 0.00015 -0.01104 -0.02477 -0.03586 -1.83672 D53 2.46014 0.00000 -0.01118 -0.02633 -0.03754 2.42259 D54 -3.13126 0.00012 0.00819 -0.00040 0.00786 -3.12340 D55 0.00690 0.00046 0.00279 0.02008 0.02293 0.02983 D56 -0.06159 0.00009 0.01203 0.02537 0.03745 -0.02414 D57 3.07657 0.00044 0.00664 0.04585 0.05252 3.12909 D58 -0.81567 0.00010 0.00340 0.01428 0.01768 -0.79799 D59 -2.95244 -0.00001 0.00320 0.01402 0.01721 -2.93524 D60 1.29658 -0.00004 0.00386 0.01504 0.01889 1.31547 D61 1.28803 0.00027 0.00630 0.02227 0.02858 1.31661 D62 -0.84874 0.00016 0.00610 0.02201 0.02810 -0.82064 D63 -2.88290 0.00013 0.00676 0.02304 0.02978 -2.85312 D64 -2.96897 0.00029 0.00638 0.02216 0.02856 -2.94041 D65 1.17744 0.00018 0.00618 0.02190 0.02809 1.20553 D66 -0.85672 0.00015 0.00684 0.02293 0.02977 -0.82695 D67 0.30078 -0.00005 -0.00958 -0.01922 -0.02876 0.27202 D68 2.44655 0.00006 -0.01134 -0.02183 -0.03317 2.41338 D69 -1.82357 0.00006 -0.01153 -0.02246 -0.03397 -1.85754 D70 -2.83757 -0.00037 -0.00450 -0.03856 -0.04302 -2.88059 D71 -0.69180 -0.00026 -0.00626 -0.04118 -0.04743 -0.73923 D72 1.32126 -0.00026 -0.00644 -0.04181 -0.04823 1.27303 D73 1.06169 0.00001 -0.00105 -0.00729 -0.00839 1.05330 D74 -3.08671 -0.00009 0.00001 -0.00810 -0.00812 -3.09483 D75 -1.04476 -0.00008 -0.00067 -0.01021 -0.01090 -1.05566 D76 -3.08808 -0.00002 -0.00006 -0.00720 -0.00729 -3.09537 D77 -0.95330 -0.00012 0.00100 -0.00801 -0.00702 -0.96032 D78 1.08865 -0.00011 0.00032 -0.01012 -0.00980 1.07885 D79 -1.04939 0.00004 -0.00088 -0.00809 -0.00899 -1.05838 D80 1.08539 -0.00006 0.00018 -0.00890 -0.00872 1.07667 D81 3.12734 -0.00005 -0.00051 -0.01100 -0.01150 3.11584 D82 -0.78612 -0.00007 0.00440 0.00951 0.01392 -0.77219 D83 -2.92274 0.00001 0.00417 0.01082 0.01497 -2.90776 D84 1.32237 -0.00002 0.00444 0.01228 0.01671 1.33907 D85 -2.93592 0.00001 0.00636 0.01381 0.02020 -2.91572 D86 1.21065 0.00009 0.00613 0.01511 0.02125 1.23190 D87 -0.82743 0.00006 0.00640 0.01658 0.02298 -0.80445 D88 1.32393 0.00001 0.00695 0.01443 0.02140 1.34532 D89 -0.81269 0.00010 0.00672 0.01574 0.02245 -0.79025 D90 -2.85077 0.00007 0.00699 0.01720 0.02418 -2.82659 Item Value Threshold Converged? Maximum Force 0.001885 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.152172 0.001800 NO RMS Displacement 0.037242 0.001200 NO Predicted change in Energy=-2.395190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.813654 -1.471429 0.068815 2 6 0 -4.330796 -1.121321 -0.243145 3 6 0 -3.908150 0.387351 -0.062968 4 6 0 -4.555409 0.685554 1.261106 5 6 0 -5.920881 0.622456 1.079069 6 6 0 -6.456428 -0.744764 1.317522 7 1 0 -2.814656 0.494546 -0.082475 8 1 0 -3.685005 -1.730352 0.419150 9 1 0 -4.100771 -1.425253 -1.277609 10 1 0 -6.428264 -1.229751 -0.817206 11 1 0 -5.896444 -2.559929 0.224165 12 1 0 -6.420767 1.214804 0.319771 13 1 0 -6.108780 -1.204168 2.258877 14 1 0 -7.552728 -0.822161 1.295120 15 1 0 -4.302795 1.003806 -0.889257 16 6 0 -3.883867 0.503865 2.543610 17 6 0 -2.478950 -0.046519 2.555676 18 6 0 -4.515563 0.876004 3.678737 19 6 0 -2.036060 -0.506344 3.952612 20 1 0 -1.789220 0.737381 2.180856 21 1 0 -2.394709 -0.896506 1.849529 22 6 0 -3.920128 0.759586 5.048661 23 1 0 -5.527330 1.282755 3.649480 24 6 0 -2.400365 0.537768 5.014507 25 1 0 -0.949031 -0.699848 3.961244 26 1 0 -2.524806 -1.470256 4.195742 27 1 0 -4.152714 1.667564 5.640737 28 1 0 -4.413150 -0.081158 5.580790 29 1 0 -2.035937 0.220811 6.007220 30 1 0 -1.891599 1.494915 4.788150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555238 0.000000 3 C 2.665216 1.577081 0.000000 4 C 2.767186 2.361783 1.503675 0.000000 5 C 2.327330 2.705065 2.326072 1.378997 0.000000 6 C 1.581287 2.663792 3.111456 2.379678 1.487603 7 H 3.589142 2.221603 1.098908 2.207241 3.318762 8 H 2.172769 1.107520 2.183323 2.702424 3.312151 9 H 2.179210 1.102453 2.190431 3.332757 3.613840 10 H 1.105073 2.177310 3.087859 3.390481 2.698883 11 H 1.102642 2.176976 3.566822 3.661527 3.295305 12 H 2.765396 3.184703 2.672904 2.155407 1.085033 13 H 2.225960 3.070538 3.573048 2.641886 2.182615 14 H 2.224804 3.582820 4.073116 3.355337 2.190096 15 H 3.054077 2.221353 1.103864 2.188414 2.576419 16 C 3.708164 3.256836 2.609294 1.459040 2.511647 17 C 4.397169 3.523908 3.014656 2.554119 3.804574 18 C 4.497446 4.405065 3.822052 2.425448 2.966054 19 C 5.503225 4.821658 4.519767 3.874525 4.962184 20 H 5.053279 3.973683 3.105983 2.915550 4.277589 21 H 3.897520 2.859765 2.756163 2.741857 3.915960 22 C 5.775962 5.631134 5.125178 3.841176 4.447412 23 H 4.526442 4.729038 4.147983 2.646812 2.682888 24 C 6.336189 5.841408 5.298754 4.330598 5.280992 25 H 6.277810 5.412103 5.112012 4.713390 5.897008 26 H 5.277125 4.804901 4.847778 4.169287 5.062254 27 H 6.607444 6.513806 5.850727 4.506404 5.002747 28 H 5.854582 5.916666 5.685642 4.389505 4.799356 29 H 7.238749 6.792257 6.354534 5.393452 6.288146 30 H 6.815705 6.173192 5.369033 4.493439 5.545591 6 7 8 9 10 6 C 0.000000 7 H 4.093701 0.000000 8 H 3.075588 2.441169 0.000000 9 H 3.570278 2.601550 1.773398 0.000000 10 H 2.189307 4.070773 3.050353 2.380634 0.000000 11 H 2.191765 4.349858 2.369954 2.601395 1.771062 12 H 2.199247 3.699272 4.020972 3.860558 2.696038 13 H 1.103658 4.383927 3.088066 4.072801 3.092735 14 H 1.099256 5.106938 4.068343 4.347259 2.427441 15 H 3.544786 1.767710 3.093415 2.468189 3.084087 16 C 3.111341 2.835423 3.089434 4.286054 4.557902 17 C 4.223850 2.713907 2.975669 4.384665 5.326674 18 C 3.459651 4.145517 4.255329 5.480255 5.320351 19 C 5.151718 4.229649 4.086877 5.697599 6.524258 20 H 4.972418 2.496629 3.575935 4.688415 5.863337 21 H 4.099222 2.417441 2.099082 3.601279 4.846864 22 C 4.755764 5.255557 5.261886 6.695360 6.682559 23 H 3.226777 4.680530 4.786231 5.800395 5.203427 24 C 5.635978 5.113975 5.283179 6.807023 7.304586 25 H 6.109232 4.610726 4.592811 6.156724 7.289470 26 H 4.926271 4.716737 3.959338 5.695899 6.358024 27 H 5.460460 5.993458 6.247364 7.578372 7.434890 28 H 4.773973 5.912630 5.467409 6.995842 6.805461 29 H 6.516621 6.145383 6.144346 7.748665 8.244359 30 H 6.156224 5.057249 5.718987 7.085284 7.708771 11 12 13 14 15 11 H 0.000000 12 H 3.812173 0.000000 13 H 2.454226 3.115910 0.000000 14 H 2.628699 2.526236 1.777567 0.000000 15 H 4.059512 2.447871 4.248232 4.320616 0.000000 16 C 4.337871 3.447718 2.819342 4.096049 3.494284 17 C 4.840706 4.704054 3.821505 5.285247 4.036973 18 C 5.064240 3.876498 2.980177 4.217791 4.574731 19 C 5.746398 5.948575 4.465729 6.131527 5.555388 20 H 5.618735 5.014260 4.736486 6.036118 3.976762 21 H 4.203680 4.796554 3.749205 5.188261 3.840953 22 C 6.180676 5.368689 4.053322 5.457726 5.955245 23 H 5.160934 3.448161 2.908031 3.751789 4.709292 24 C 6.690715 6.217922 4.937629 6.498468 6.220198 25 H 6.473218 6.845883 5.456684 7.122639 6.138202 26 H 5.322476 6.116471 4.082538 5.840688 5.927853 27 H 7.088832 5.801874 4.848713 6.053364 6.565357 28 H 6.085877 5.778267 3.895050 5.364047 6.561313 29 H 7.488642 7.249954 5.715653 7.329847 7.301583 30 H 7.301404 6.368535 5.609535 7.044039 6.187730 16 17 18 19 20 16 C 0.000000 17 C 1.508926 0.000000 18 C 1.351310 2.502020 0.000000 19 C 2.533811 1.535911 2.851986 0.000000 20 H 2.138613 1.109377 3.113809 2.178739 0.000000 21 H 2.158791 1.108250 3.314485 2.168828 1.773691 22 C 2.518330 2.990280 1.498261 2.520638 3.572894 23 H 2.128517 3.500856 1.090859 3.934682 4.053117 24 C 2.882231 2.528521 2.524430 1.533137 2.905671 25 H 3.474460 2.177869 3.909382 1.104152 2.437483 26 H 2.910969 2.172313 3.120151 1.107750 3.078069 27 H 3.319438 3.906043 2.146549 3.472156 4.292100 28 H 3.137969 3.590771 2.131772 2.912439 4.372020 29 H 3.935932 3.490112 3.464052 2.179488 3.868950 30 H 3.160581 2.775777 2.915311 2.173484 2.717043 21 22 23 24 25 21 H 0.000000 22 C 3.912031 0.000000 23 H 4.219278 2.194199 0.000000 24 C 3.474804 1.536245 3.492307 0.000000 25 H 2.566710 3.484228 4.998872 2.178859 0.000000 26 H 2.418849 2.765247 4.110063 2.172101 1.769628 27 H 4.902887 1.108637 2.450051 2.177000 4.323069 28 H 4.319861 1.110442 2.613735 2.180607 3.873735 29 H 4.320129 2.181580 4.344708 1.103969 2.492989 30 H 3.821977 2.173363 3.815772 1.107344 2.527685 26 27 28 29 30 26 H 0.000000 27 H 3.818902 0.000000 28 H 2.722828 1.769025 0.000000 29 H 2.525897 2.590010 2.433962 0.000000 30 H 3.089359 2.422675 3.077418 1.769267 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895735 -0.122266 0.970572 2 6 0 2.353974 1.210799 0.380491 3 6 0 1.697336 1.134339 -1.051348 4 6 0 0.841547 -0.090571 -0.883240 5 6 0 1.686634 -1.168103 -0.720808 6 6 0 2.017889 -1.411217 0.708922 7 1 0 1.149268 2.058318 -1.282613 8 1 0 1.591716 1.612458 1.076360 9 1 0 3.173468 1.947525 0.347849 10 1 0 3.903271 -0.308835 0.556748 11 1 0 3.017801 -0.004698 2.060112 12 1 0 2.461616 -1.396529 -1.445046 13 1 0 1.138752 -1.427480 1.375941 14 1 0 2.596974 -2.325794 0.900165 15 1 0 2.471932 1.020927 -1.829586 16 6 0 -0.541201 -0.048117 -0.419554 17 6 0 -1.142574 1.285899 -0.051303 18 6 0 -1.259399 -1.192001 -0.377593 19 6 0 -2.454154 1.146188 0.735628 20 1 0 -1.321450 1.861873 -0.982418 21 1 0 -0.421701 1.878993 0.546025 22 6 0 -2.690944 -1.269969 0.057594 23 1 0 -0.810949 -2.145902 -0.658557 24 6 0 -3.374406 0.105554 0.086993 25 1 0 -2.964165 2.123423 0.799267 26 1 0 -2.228763 0.845315 1.777638 27 1 0 -3.252929 -1.953017 -0.610757 28 1 0 -2.731780 -1.734157 1.065534 29 1 0 -4.333082 0.046687 0.631258 30 1 0 -3.622612 0.417694 -0.946048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8478179 0.6049773 0.5353478 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 412.0689815748 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004614 0.000889 0.002997 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660585122841E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 -0.000443509 -0.000082286 0.000416613 2 6 0.000578965 0.000135497 0.000134764 3 6 -0.000528548 0.000017125 0.000971916 4 6 0.000721183 0.000459462 -0.000370295 5 6 0.000254545 0.000633563 -0.000051329 6 6 0.000172325 0.000063274 -0.000078095 7 1 0.000023318 0.000028097 0.000285872 8 1 0.000113671 0.000127643 -0.000139799 9 1 -0.000252404 0.000148351 -0.000315727 10 1 -0.000101038 0.000010699 0.000013523 11 1 0.000125959 -0.000182464 0.000283032 12 1 0.000120377 -0.000258560 -0.000112194 13 1 -0.000217045 -0.000176118 -0.000206380 14 1 0.000052021 -0.000103189 -0.000081437 15 1 0.000144069 -0.000160334 0.000099565 16 6 -0.001286089 -0.001831713 0.000687757 17 6 -0.000353810 0.000994589 -0.000082046 18 6 0.000676849 0.000123251 -0.000690418 19 6 -0.000406544 -0.000369927 0.000087864 20 1 0.000114136 0.000161744 -0.000008243 21 1 -0.000293346 -0.000063692 -0.000240955 22 6 -0.000064029 0.000193232 -0.000766204 23 1 0.000551131 0.000004240 0.000268812 24 6 -0.000100762 0.000327146 -0.000151394 25 1 0.000348671 0.000073272 -0.000136344 26 1 0.000134243 0.000101574 0.000123825 27 1 0.000029205 0.000024644 -0.000161427 28 1 -0.000068673 -0.000200741 -0.000049547 29 1 -0.000112294 -0.000103855 0.000275762 30 1 0.000067422 -0.000094522 -0.000007472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831713 RMS 0.000389735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353821 RMS 0.000253291 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= -2.66D-04 DEPred=-2.40D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 2.6049D+00 1.0053D+00 Trust test= 1.11D+00 RLast= 3.35D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00191 0.00315 0.00478 0.00611 0.00752 Eigenvalues --- 0.01027 0.01149 0.01304 0.01512 0.01811 Eigenvalues --- 0.02528 0.02797 0.03010 0.03131 0.03805 Eigenvalues --- 0.04102 0.04370 0.04898 0.05043 0.05141 Eigenvalues --- 0.05284 0.05367 0.05459 0.05800 0.06050 Eigenvalues --- 0.06452 0.06522 0.06809 0.07071 0.07390 Eigenvalues --- 0.07443 0.07881 0.08097 0.08184 0.09023 Eigenvalues --- 0.09081 0.09342 0.09399 0.09584 0.10354 Eigenvalues --- 0.11725 0.12219 0.12411 0.13324 0.14752 Eigenvalues --- 0.15921 0.16733 0.18600 0.18865 0.21574 Eigenvalues --- 0.22182 0.22994 0.25174 0.27281 0.27540 Eigenvalues --- 0.28367 0.28863 0.29502 0.29807 0.30051 Eigenvalues --- 0.30229 0.30472 0.31042 0.31212 0.31259 Eigenvalues --- 0.31359 0.31383 0.31385 0.31385 0.31391 Eigenvalues --- 0.31406 0.31424 0.31436 0.31459 0.31460 Eigenvalues --- 0.31465 0.31467 0.31473 0.31559 0.32278 Eigenvalues --- 0.36545 0.38764 0.47986 0.64336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.86890013D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11256 -0.03520 -0.07736 Iteration 1 RMS(Cart)= 0.03317385 RMS(Int)= 0.00033499 Iteration 2 RMS(Cart)= 0.00063922 RMS(Int)= 0.00005392 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00005392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93897 0.00034 0.00018 0.00168 0.00179 2.94076 R2 2.98820 -0.00044 0.00026 -0.00134 -0.00112 2.98708 R3 2.08829 0.00005 -0.00036 -0.00031 -0.00067 2.08762 R4 2.08369 0.00021 0.00020 0.00074 0.00094 2.08463 R5 2.98025 -0.00024 0.00012 -0.00112 -0.00105 2.97920 R6 2.09291 -0.00009 -0.00010 -0.00064 -0.00074 2.09216 R7 2.08333 0.00020 0.00020 0.00096 0.00116 2.08449 R8 2.84153 -0.00119 -0.00005 -0.00388 -0.00388 2.83766 R9 2.07664 0.00002 0.00016 0.00034 0.00050 2.07713 R10 2.08600 -0.00022 0.00022 -0.00043 -0.00022 2.08578 R11 2.60593 -0.00023 -0.00022 -0.00133 -0.00151 2.60442 R12 2.75719 -0.00102 0.00123 -0.00116 0.00006 2.75725 R13 2.81116 0.00033 -0.00007 -0.00152 -0.00153 2.80963 R14 2.05041 -0.00012 0.00048 -0.00004 0.00044 2.05085 R15 2.08561 -0.00017 0.00023 -0.00085 -0.00062 2.08499 R16 2.07729 -0.00004 0.00020 -0.00043 -0.00023 2.07707 R17 2.85146 -0.00073 0.00008 -0.00105 -0.00096 2.85050 R18 2.55361 -0.00135 0.00030 -0.00293 -0.00262 2.55098 R19 2.90245 0.00004 -0.00017 0.00066 0.00050 2.90295 R20 2.09642 0.00019 -0.00071 0.00050 -0.00020 2.09622 R21 2.09429 0.00018 0.00042 0.00157 0.00199 2.09627 R22 2.83130 -0.00080 0.00050 -0.00304 -0.00255 2.82876 R23 2.06143 -0.00052 0.00069 -0.00117 -0.00048 2.06095 R24 2.89721 -0.00006 -0.00028 0.00059 0.00030 2.89751 R25 2.08654 0.00033 -0.00030 0.00116 0.00086 2.08740 R26 2.09334 -0.00012 0.00022 -0.00023 -0.00001 2.09333 R27 2.90308 -0.00020 -0.00005 0.00010 0.00005 2.90313 R28 2.09502 -0.00007 0.00034 0.00006 0.00040 2.09542 R29 2.09843 0.00016 -0.00063 0.00012 -0.00051 2.09792 R30 2.08620 0.00024 -0.00019 0.00076 0.00057 2.08677 R31 2.09258 -0.00005 0.00011 0.00003 0.00014 2.09272 A1 2.02920 -0.00012 0.00225 0.00569 0.00762 2.03683 A2 1.89677 0.00007 -0.00022 -0.00105 -0.00119 1.89558 A3 1.89872 0.00005 -0.00121 -0.00185 -0.00295 1.89577 A4 1.88238 -0.00007 0.00021 -0.00248 -0.00221 1.88017 A5 1.88796 0.00003 -0.00120 -0.00181 -0.00287 1.88508 A6 1.86199 0.00006 0.00003 0.00124 0.00121 1.86320 A7 2.03527 -0.00005 0.00236 0.00330 0.00533 2.04061 A8 1.88832 0.00010 -0.00019 0.00149 0.00138 1.88970 A9 1.90191 -0.00004 -0.00101 -0.00305 -0.00395 1.89796 A10 1.87703 -0.00014 0.00001 -0.00178 -0.00171 1.87532 A11 1.89127 0.00006 -0.00119 -0.00153 -0.00258 1.88868 A12 1.86278 0.00007 -0.00013 0.00154 0.00136 1.86414 A13 1.74666 0.00012 0.00101 0.00146 0.00228 1.74894 A14 1.93688 -0.00006 -0.00045 -0.00111 -0.00147 1.93541 A15 1.93146 0.00004 -0.00010 -0.00026 -0.00033 1.93113 A16 2.00933 -0.00009 -0.00047 -0.00243 -0.00285 2.00649 A17 1.97631 -0.00006 0.00006 0.00182 0.00193 1.97824 A18 1.86292 0.00006 -0.00003 0.00049 0.00042 1.86335 A19 1.87645 0.00020 0.00090 0.00081 0.00168 1.87813 A20 2.15460 -0.00077 0.00045 -0.00461 -0.00416 2.15044 A21 2.17255 0.00052 -0.00084 0.00065 -0.00021 2.17234 A22 1.95775 -0.00012 0.00048 -0.00235 -0.00193 1.95582 A23 2.12186 -0.00002 -0.00034 0.00048 0.00016 2.12201 A24 2.03539 0.00006 0.00003 0.00039 0.00044 2.03583 A25 1.72079 0.00005 0.00062 0.00282 0.00325 1.72404 A26 1.93288 -0.00015 0.00008 -0.00150 -0.00139 1.93148 A27 1.93579 -0.00006 -0.00002 -0.00186 -0.00180 1.93399 A28 1.98875 0.00010 -0.00005 0.00152 0.00152 1.99027 A29 2.00477 0.00008 -0.00080 -0.00027 -0.00101 2.00376 A30 1.87782 -0.00003 0.00021 -0.00070 -0.00052 1.87730 A31 2.07258 -0.00096 0.00058 -0.00441 -0.00393 2.06865 A32 2.08166 0.00068 -0.00092 0.00277 0.00174 2.08340 A33 2.12819 0.00027 0.00058 0.00060 0.00106 2.12925 A34 1.96595 0.00000 0.00002 0.00111 0.00111 1.96706 A35 1.89487 0.00008 0.00156 0.00196 0.00352 1.89839 A36 1.92349 -0.00030 -0.00147 -0.00463 -0.00609 1.91740 A37 1.91725 -0.00001 0.00011 -0.00088 -0.00076 1.91649 A38 1.90497 0.00019 -0.00031 0.00180 0.00147 1.90644 A39 1.85397 0.00003 0.00011 0.00060 0.00071 1.85469 A40 2.16625 0.00002 0.00038 -0.00040 -0.00006 2.16619 A41 2.11033 0.00027 -0.00051 0.00232 0.00181 2.11213 A42 2.00655 -0.00029 0.00013 -0.00182 -0.00169 2.00486 A43 1.93644 -0.00037 0.00103 -0.00056 0.00045 1.93689 A44 1.92140 0.00011 0.00003 -0.00172 -0.00168 1.91972 A45 1.91018 0.00013 -0.00048 0.00213 0.00164 1.91182 A46 1.92610 0.00012 -0.00048 -0.00041 -0.00088 1.92522 A47 1.91319 0.00007 -0.00006 0.00019 0.00013 1.91332 A48 1.85475 -0.00004 -0.00010 0.00046 0.00036 1.85511 A49 1.96497 0.00016 -0.00009 0.00250 0.00236 1.96733 A50 1.91909 -0.00014 -0.00078 -0.00219 -0.00295 1.91615 A51 1.89710 -0.00007 0.00110 -0.00072 0.00038 1.89748 A52 1.91524 -0.00007 -0.00029 -0.00066 -0.00095 1.91429 A53 1.91830 0.00001 0.00036 0.00007 0.00045 1.91876 A54 1.84525 0.00010 -0.00029 0.00089 0.00060 1.84585 A55 1.92709 -0.00019 0.00095 0.00179 0.00271 1.92980 A56 1.92715 0.00010 -0.00059 0.00008 -0.00049 1.92666 A57 1.91548 0.00003 -0.00006 -0.00083 -0.00089 1.91459 A58 1.92626 0.00004 0.00007 -0.00202 -0.00193 1.92434 A59 1.91161 0.00003 -0.00032 0.00067 0.00035 1.91197 A60 1.85491 0.00000 -0.00011 0.00024 0.00013 1.85504 D1 -0.68849 0.00016 0.01005 0.02772 0.03782 -0.65067 D2 1.42868 0.00003 0.01152 0.02884 0.04036 1.46905 D3 -2.83546 0.00015 0.01072 0.02984 0.04062 -2.79484 D4 1.43816 0.00004 0.01172 0.02763 0.03935 1.47751 D5 -2.72785 -0.00009 0.01319 0.02875 0.04189 -2.68596 D6 -0.70881 0.00003 0.01239 0.02975 0.04214 -0.66666 D7 -2.82406 0.00017 0.01097 0.02753 0.03855 -2.78551 D8 -0.70689 0.00004 0.01244 0.02865 0.04109 -0.66580 D9 1.31215 0.00016 0.01164 0.02965 0.04135 1.35350 D10 0.75058 -0.00008 -0.00652 -0.01849 -0.02503 0.72555 D11 -1.33944 -0.00017 -0.00681 -0.02111 -0.02791 -1.36735 D12 2.86005 0.00001 -0.00711 -0.01805 -0.02519 2.83486 D13 -1.38365 -0.00004 -0.00793 -0.01911 -0.02702 -1.41067 D14 2.80951 -0.00012 -0.00822 -0.02172 -0.02990 2.77961 D15 0.72582 0.00005 -0.00852 -0.01866 -0.02717 0.69864 D16 2.89179 -0.00008 -0.00746 -0.01836 -0.02585 2.86595 D17 0.80178 -0.00017 -0.00775 -0.02098 -0.02873 0.77305 D18 -1.28192 0.00001 -0.00805 -0.01791 -0.02600 -1.30792 D19 0.78807 -0.00008 -0.00764 -0.01715 -0.02481 0.76326 D20 2.91746 -0.00015 -0.00782 -0.01965 -0.02749 2.88997 D21 -1.30084 -0.00010 -0.00821 -0.01991 -0.02811 -1.32895 D22 -1.33505 -0.00008 -0.00898 -0.01996 -0.02891 -1.36397 D23 0.79434 -0.00015 -0.00916 -0.02245 -0.03160 0.76274 D24 2.85922 -0.00009 -0.00955 -0.02272 -0.03221 2.82701 D25 2.94054 -0.00012 -0.00823 -0.02007 -0.02833 2.91221 D26 -1.21325 -0.00019 -0.00841 -0.02256 -0.03101 -1.24426 D27 0.85163 -0.00013 -0.00880 -0.02283 -0.03163 0.82000 D28 -1.15778 -0.00017 0.00262 -0.00058 0.00209 -1.15569 D29 1.58079 -0.00011 0.00361 -0.00775 -0.00411 1.57668 D30 3.04835 -0.00012 0.00273 0.00095 0.00372 3.05208 D31 -0.49626 -0.00006 0.00372 -0.00623 -0.00248 -0.49874 D32 0.89817 -0.00007 0.00311 0.00074 0.00386 0.90203 D33 -2.64644 -0.00002 0.00410 -0.00643 -0.00235 -2.64879 D34 1.57112 0.00000 0.00087 0.00626 0.00707 1.57819 D35 -0.95818 0.00010 0.00055 0.00860 0.00913 -0.94905 D36 -1.16226 0.00032 -0.00052 0.01505 0.01451 -1.14775 D37 2.59162 0.00041 -0.00084 0.01739 0.01657 2.60820 D38 -0.02973 0.00019 -0.01483 -0.01311 -0.02792 -0.05765 D39 3.07089 -0.00020 -0.01050 -0.04112 -0.05160 3.01929 D40 2.64093 0.00011 -0.01319 -0.02177 -0.03499 2.60595 D41 -0.54163 -0.00028 -0.00887 -0.04978 -0.05867 -0.60030 D42 -1.19786 0.00015 0.00169 0.00560 0.00735 -1.19051 D43 0.84992 0.00004 0.00212 0.00609 0.00822 0.85814 D44 3.02759 0.00015 0.00167 0.00621 0.00793 3.03552 D45 1.36410 0.00003 0.00184 0.00349 0.00534 1.36944 D46 -2.87131 -0.00008 0.00227 0.00397 0.00621 -2.86510 D47 -0.69364 0.00004 0.00182 0.00409 0.00593 -0.68772 D48 -2.89312 -0.00014 -0.00168 -0.02192 -0.02355 -2.91668 D49 1.26275 -0.00018 -0.00292 -0.02290 -0.02579 1.23696 D50 -0.76112 -0.00011 -0.00315 -0.02218 -0.02529 -0.78640 D51 0.29059 0.00025 -0.00605 0.00682 0.00077 0.29136 D52 -1.83672 0.00021 -0.00729 0.00584 -0.00147 -1.83819 D53 2.42259 0.00029 -0.00752 0.00656 -0.00097 2.42163 D54 -3.12340 0.00032 0.00330 0.02201 0.02538 -3.09803 D55 0.02983 0.00020 0.00340 0.01171 0.01517 0.04500 D56 -0.02414 -0.00011 0.00776 -0.00704 0.00072 -0.02342 D57 3.12909 -0.00023 0.00787 -0.01734 -0.00949 3.11961 D58 -0.79799 -0.00012 0.00299 0.00041 0.00340 -0.79459 D59 -2.93524 -0.00009 0.00288 0.00249 0.00536 -2.92987 D60 1.31547 -0.00019 0.00326 0.00168 0.00494 1.32041 D61 1.31661 -0.00002 0.00507 0.00303 0.00811 1.32472 D62 -0.82064 0.00000 0.00496 0.00511 0.01007 -0.81057 D63 -2.85312 -0.00009 0.00535 0.00430 0.00965 -2.84347 D64 -2.94041 0.00012 0.00509 0.00428 0.00938 -2.93103 D65 1.20553 0.00015 0.00498 0.00636 0.01134 1.21687 D66 -0.82695 0.00005 0.00537 0.00555 0.01092 -0.81603 D67 0.27202 0.00004 -0.00606 0.00068 -0.00536 0.26666 D68 2.41338 -0.00004 -0.00708 -0.00001 -0.00709 2.40630 D69 -1.85754 -0.00004 -0.00722 -0.00055 -0.00776 -1.86531 D70 -2.88059 0.00016 -0.00617 0.01045 0.00430 -2.87629 D71 -0.73923 0.00008 -0.00718 0.00976 0.00258 -0.73665 D72 1.27303 0.00008 -0.00733 0.00922 0.00190 1.27493 D73 1.05330 -0.00015 -0.00125 -0.00711 -0.00838 1.04492 D74 -3.09483 -0.00015 -0.00091 -0.00840 -0.00932 -3.10415 D75 -1.05566 -0.00008 -0.00143 -0.00855 -0.00998 -1.06564 D76 -3.09537 -0.00018 -0.00084 -0.00996 -0.01081 -3.10618 D77 -0.96032 -0.00018 -0.00049 -0.01125 -0.01175 -0.97206 D78 1.07885 -0.00011 -0.00101 -0.01140 -0.01241 1.06645 D79 -1.05838 -0.00011 -0.00127 -0.00953 -0.01081 -1.06920 D80 1.07667 -0.00012 -0.00093 -0.01082 -0.01175 1.06492 D81 3.11584 -0.00004 -0.00144 -0.01097 -0.01241 3.10343 D82 -0.77219 -0.00004 0.00286 0.00514 0.00801 -0.76419 D83 -2.90776 -0.00007 0.00291 0.00519 0.00810 -2.89966 D84 1.33907 -0.00011 0.00319 0.00568 0.00886 1.34794 D85 -2.91572 0.00007 0.00415 0.00669 0.01085 -2.90486 D86 1.23190 0.00005 0.00420 0.00674 0.01095 1.24285 D87 -0.80445 0.00001 0.00447 0.00723 0.01171 -0.79274 D88 1.34532 -0.00001 0.00446 0.00596 0.01042 1.35575 D89 -0.79025 -0.00004 0.00451 0.00601 0.01052 -0.77973 D90 -2.82659 -0.00008 0.00478 0.00650 0.01128 -2.81531 Item Value Threshold Converged? Maximum Force 0.001354 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.116092 0.001800 NO RMS Displacement 0.033228 0.001200 NO Predicted change in Energy=-8.788508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.787452 -1.482576 0.069340 2 6 0 -4.316153 -1.094334 -0.256639 3 6 0 -3.914047 0.415997 -0.050144 4 6 0 -4.572827 0.688444 1.271467 5 6 0 -5.935687 0.610074 1.081995 6 6 0 -6.453084 -0.764929 1.310513 7 1 0 -2.821377 0.535177 -0.057128 8 1 0 -3.646852 -1.705910 0.378767 9 1 0 -4.100747 -1.368486 -1.303154 10 1 0 -6.412470 -1.270857 -0.816625 11 1 0 -5.835010 -2.571528 0.239160 12 1 0 -6.438683 1.199294 0.321987 13 1 0 -6.111161 -1.222613 2.254414 14 1 0 -7.547704 -0.857687 1.274405 15 1 0 -4.307491 1.039294 -0.871706 16 6 0 -3.904654 0.490484 2.553362 17 6 0 -2.509780 -0.083652 2.557524 18 6 0 -4.515951 0.892829 3.687700 19 6 0 -2.055936 -0.528669 3.956030 20 1 0 -1.808877 0.678570 2.159739 21 1 0 -2.455778 -0.947547 1.863754 22 6 0 -3.906660 0.791074 5.051212 23 1 0 -5.517181 1.324553 3.663777 24 6 0 -2.392365 0.535985 5.006898 25 1 0 -0.970759 -0.734918 3.953059 26 1 0 -2.552816 -1.482700 4.220655 27 1 0 -4.112661 1.717592 5.624507 28 1 0 -4.412100 -0.026178 5.607194 29 1 0 -2.028023 0.223559 6.001411 30 1 0 -1.864669 1.479067 4.765015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556185 0.000000 3 C 2.669925 1.576525 0.000000 4 C 2.762925 2.362052 1.501624 0.000000 5 C 2.329512 2.705520 2.325174 1.378198 0.000000 6 C 1.580694 2.670383 3.113308 2.376802 1.486793 7 H 3.589557 2.220240 1.099172 2.203686 3.316947 8 H 2.174348 1.107126 2.181249 2.717954 3.331227 9 H 2.177551 1.103065 2.188441 3.329038 3.601477 10 H 1.104720 2.176991 3.110481 3.403422 2.714771 11 H 1.103140 2.175970 3.563580 3.645022 3.292885 12 H 2.771346 3.178155 2.669423 2.154971 1.085264 13 H 2.224167 3.089319 3.580969 2.642877 2.182682 14 H 2.222871 3.583715 4.071874 3.352674 2.188593 15 H 3.071755 2.220530 1.103749 2.187851 2.579186 16 C 3.688937 3.252243 2.604588 1.459074 2.510841 17 C 4.346399 3.493419 3.003589 2.550733 3.794112 18 C 4.511297 4.421148 3.815905 2.425529 2.980823 19 C 5.471793 4.814057 4.516016 3.875949 4.960775 20 H 4.986921 3.907493 3.063375 2.903196 4.265770 21 H 3.821810 2.824643 2.765647 2.740286 3.891928 22 C 5.790156 5.647630 5.115131 3.839372 4.461434 23 H 4.568698 4.760583 4.145928 2.649450 2.711315 24 C 6.323029 5.836414 5.282385 4.327945 5.288241 25 H 6.232399 5.389100 5.100312 4.710816 5.890885 26 H 5.262726 4.827665 4.868031 4.182346 5.067022 27 H 6.626152 6.521980 5.825398 4.496650 5.018411 28 H 5.889016 5.961099 5.696406 4.397163 4.817007 29 H 7.227286 6.792317 6.341564 5.391151 6.294433 30 H 6.797714 6.152168 5.340020 4.490443 5.558145 6 7 8 9 10 6 C 0.000000 7 H 4.092678 0.000000 8 H 3.102988 2.427732 0.000000 9 H 3.567776 2.610230 1.774466 0.000000 10 H 2.186854 4.090787 3.044154 2.364382 0.000000 11 H 2.189432 4.338362 2.357291 2.614136 1.771972 12 H 2.198992 3.697253 4.029609 3.834126 2.720068 13 H 1.103330 4.388135 3.134397 4.088928 3.086162 14 H 1.099136 5.104039 4.091245 4.334309 2.414927 15 H 3.552587 1.768108 3.088085 2.454851 3.125822 16 C 3.100844 2.826684 3.101527 4.285666 4.555028 17 C 4.191519 2.704893 2.944764 4.368845 5.293896 18 C 3.485924 4.125922 4.296256 5.494958 5.344836 19 C 5.137071 4.221742 4.088242 5.704872 6.504496 20 H 4.936956 2.441355 3.497965 4.629766 5.818254 21 H 4.039540 2.453959 2.049136 3.593385 4.790028 22 C 4.785212 5.228619 5.304165 6.714114 6.705382 23 H 3.283246 4.662146 4.844907 5.824873 5.254684 24 C 5.643145 5.082166 5.293339 6.808990 7.303380 25 H 6.086037 4.595598 4.569449 6.150285 7.255986 26 H 4.918965 4.737444 4.000856 5.737735 6.349488 27 H 5.500095 5.945292 6.281332 7.583964 7.463789 28 H 4.813817 5.910165 5.544687 7.046392 6.842233 29 H 6.524017 6.118203 6.160973 7.758058 8.242710 30 H 6.166251 5.005924 5.706087 7.066206 7.707093 11 12 13 14 15 11 H 0.000000 12 H 3.819735 0.000000 13 H 2.440712 3.115635 0.000000 14 H 2.634824 2.523529 1.776864 0.000000 15 H 4.074969 2.447955 4.259352 4.324732 0.000000 16 C 4.296245 3.450037 2.809403 4.089634 3.492071 17 C 4.756206 4.698921 3.789334 5.256063 4.031426 18 C 5.063015 3.888296 3.012325 4.252038 4.566519 19 C 5.680652 5.949840 4.452180 6.120366 5.552931 20 H 5.519194 5.008352 4.704584 6.006499 3.944979 21 H 4.086053 4.780116 3.686476 5.126706 3.854753 22 C 6.179115 5.379903 4.091068 5.499080 5.941653 23 H 5.196967 3.468778 2.971056 3.820248 4.702694 24 C 6.651299 6.225839 4.949574 6.515470 6.203146 25 H 6.389610 6.842810 5.435712 7.102567 6.128619 26 H 5.273580 6.123126 4.073766 5.832661 5.947393 27 H 7.096831 5.813410 4.898606 6.111872 6.534435 28 H 6.108950 5.791566 3.944540 5.412622 6.566759 29 H 7.450449 7.256848 5.727426 7.347146 7.287053 30 H 7.256327 6.382819 5.624490 7.066941 6.159010 16 17 18 19 20 16 C 0.000000 17 C 1.508417 0.000000 18 C 1.349922 2.501107 0.000000 19 C 2.534543 1.536175 2.853827 0.000000 20 H 2.140700 1.109270 3.115898 2.178331 0.000000 21 H 2.154700 1.109301 3.310299 2.170934 1.774921 22 C 2.515872 2.989130 1.496915 2.523158 3.574069 23 H 2.128130 3.500186 1.090606 3.937012 4.053511 24 C 2.882521 2.529263 2.525320 1.533296 2.909829 25 H 3.473974 2.177211 3.910033 1.104606 2.432362 26 H 2.915611 2.173751 3.127471 1.107742 3.077646 27 H 3.313759 3.901294 2.143385 3.472697 4.288544 28 H 3.138524 3.594804 2.130684 2.920676 4.377029 29 H 3.934721 3.490963 3.462797 2.179497 3.874726 30 H 3.167056 2.780517 2.921229 2.173026 2.726054 21 22 23 24 25 21 H 0.000000 22 C 3.909956 0.000000 23 H 4.216007 2.191656 0.000000 24 C 3.476241 1.536270 3.491460 0.000000 25 H 2.572098 3.486274 4.999506 2.178700 0.000000 26 H 2.418841 2.773583 4.120467 2.172329 1.770223 27 H 4.898112 1.108847 2.443690 2.176477 4.322047 28 H 4.323131 1.110173 2.612000 2.180760 3.883465 29 H 4.321420 2.180419 4.341768 1.104269 2.496444 30 H 3.828209 2.173700 3.818042 1.107417 2.521919 26 27 28 29 30 26 H 0.000000 27 H 3.826981 0.000000 28 H 2.738774 1.769378 0.000000 29 H 2.521471 2.592278 2.429321 0.000000 30 H 3.089002 2.418489 3.076432 1.769650 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883631 -0.090021 0.979394 2 6 0 2.356783 1.222613 0.330444 3 6 0 1.687842 1.097222 -1.091606 4 6 0 0.840593 -0.124418 -0.880327 5 6 0 1.689901 -1.192919 -0.689512 6 6 0 2.020858 -1.393762 0.745996 7 1 0 1.130491 2.010241 -1.344464 8 1 0 1.607368 1.670066 1.011539 9 1 0 3.190435 1.941226 0.257151 10 1 0 3.901593 -0.287685 0.598490 11 1 0 2.976200 0.067423 2.067310 12 1 0 2.467054 -1.436408 -1.406829 13 1 0 1.141809 -1.403492 1.412714 14 1 0 2.610509 -2.295976 0.961454 15 1 0 2.456338 0.966717 -1.873043 16 6 0 -0.536774 -0.068795 -0.402139 17 6 0 -1.117344 1.273491 -0.032640 18 6 0 -1.274249 -1.199136 -0.374744 19 6 0 -2.439271 1.155105 0.740876 20 1 0 -1.275783 1.861322 -0.959911 21 1 0 -0.387427 1.844965 0.576610 22 6 0 -2.710466 -1.254563 0.043540 23 1 0 -0.843620 -2.158258 -0.664682 24 6 0 -3.371370 0.131763 0.081362 25 1 0 -2.932687 2.141695 0.798623 26 1 0 -2.231350 0.850072 1.785298 27 1 0 -3.275461 -1.919058 -0.641126 28 1 0 -2.771866 -1.730636 1.044574 29 1 0 -4.332772 0.082345 0.622354 30 1 0 -3.611642 0.455962 -0.949918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8485276 0.6049749 0.5366082 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 412.1626672047 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008322 -0.000110 0.001496 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659797231258E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 -0.000268395 -0.000404344 0.000105965 2 6 0.000228114 -0.000103328 -0.000256665 3 6 0.000106138 0.000122599 0.000144761 4 6 -0.000503425 -0.000276696 0.000054519 5 6 0.000312170 0.000967767 -0.000389752 6 6 0.000037492 -0.000175495 0.000177456 7 1 0.000102118 0.000109323 -0.000005413 8 1 0.000099158 -0.000042243 0.000061593 9 1 -0.000108940 0.000029566 -0.000081239 10 1 -0.000114509 0.000032893 -0.000163560 11 1 0.000057905 -0.000076010 0.000084972 12 1 0.000020570 -0.000158231 0.000168050 13 1 -0.000110952 -0.000095259 0.000082583 14 1 -0.000146094 -0.000103881 0.000020710 15 1 0.000083680 -0.000043062 0.000116788 16 6 0.000362700 0.000330496 0.000083614 17 6 -0.000254766 -0.000241173 0.000191913 18 6 -0.000094493 0.000544327 -0.000592796 19 6 -0.000366691 -0.000250714 -0.000017533 20 1 -0.000074126 0.000217173 0.000033108 21 1 0.000035416 -0.000001347 -0.000005887 22 6 0.000127908 -0.000063580 0.000022220 23 1 0.000238985 -0.000258736 0.000042252 24 6 0.000029503 0.000254548 -0.000119896 25 1 0.000154372 0.000006590 -0.000056858 26 1 0.000090711 0.000213805 0.000011753 27 1 0.000063033 -0.000029661 0.000038135 28 1 -0.000051270 -0.000328255 0.000095420 29 1 -0.000037615 -0.000064640 0.000158321 30 1 -0.000018696 -0.000112431 -0.000004537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967767 RMS 0.000212159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659260 RMS 0.000113242 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 7 8 9 DE= -7.88D-05 DEPred=-8.79D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 2.6049D+00 6.3032D-01 Trust test= 8.97D-01 RLast= 2.10D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00175 0.00290 0.00484 0.00606 0.00758 Eigenvalues --- 0.01027 0.01262 0.01348 0.01515 0.01835 Eigenvalues --- 0.02521 0.02777 0.03007 0.03192 0.03798 Eigenvalues --- 0.04099 0.04363 0.04892 0.05042 0.05154 Eigenvalues --- 0.05253 0.05363 0.05454 0.05793 0.06025 Eigenvalues --- 0.06454 0.06536 0.06801 0.07085 0.07399 Eigenvalues --- 0.07458 0.07930 0.08121 0.08188 0.09086 Eigenvalues --- 0.09127 0.09359 0.09484 0.09616 0.10402 Eigenvalues --- 0.11780 0.12240 0.12439 0.13316 0.14767 Eigenvalues --- 0.15920 0.16796 0.18648 0.18901 0.21413 Eigenvalues --- 0.22186 0.22971 0.25140 0.27297 0.27567 Eigenvalues --- 0.28446 0.28982 0.29503 0.29822 0.30061 Eigenvalues --- 0.30226 0.30518 0.31044 0.31185 0.31286 Eigenvalues --- 0.31365 0.31384 0.31385 0.31387 0.31398 Eigenvalues --- 0.31414 0.31428 0.31438 0.31450 0.31461 Eigenvalues --- 0.31465 0.31468 0.31472 0.31501 0.32332 Eigenvalues --- 0.37371 0.38915 0.47983 0.63823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.23340470D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91314 0.23257 -0.19900 0.05329 Iteration 1 RMS(Cart)= 0.01536468 RMS(Int)= 0.00007430 Iteration 2 RMS(Cart)= 0.00012063 RMS(Int)= 0.00001277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94076 0.00040 -0.00065 0.00254 0.00188 2.94264 R2 2.98708 0.00020 -0.00042 0.00106 0.00063 2.98771 R3 2.08762 0.00020 -0.00016 0.00057 0.00041 2.08803 R4 2.08463 0.00009 -0.00003 0.00049 0.00046 2.08510 R5 2.97920 0.00036 -0.00049 0.00153 0.00103 2.98023 R6 2.09216 0.00012 -0.00010 0.00027 0.00017 2.09234 R7 2.08449 0.00005 0.00007 0.00033 0.00040 2.08489 R8 2.83766 -0.00001 0.00058 -0.00122 -0.00063 2.83703 R9 2.07713 0.00011 0.00008 0.00039 0.00048 2.07761 R10 2.08578 -0.00014 0.00017 -0.00057 -0.00040 2.08539 R11 2.60442 -0.00012 -0.00052 0.00008 -0.00043 2.60399 R12 2.75725 -0.00004 -0.00003 0.00092 0.00089 2.75814 R13 2.80963 0.00066 -0.00118 0.00335 0.00218 2.81182 R14 2.05085 -0.00021 0.00017 -0.00057 -0.00040 2.05045 R15 2.08499 0.00008 -0.00007 0.00021 0.00014 2.08514 R16 2.07707 0.00015 -0.00007 0.00052 0.00044 2.07751 R17 2.85050 -0.00025 0.00072 -0.00154 -0.00082 2.84968 R18 2.55098 -0.00031 -0.00025 -0.00062 -0.00087 2.55012 R19 2.90295 -0.00012 -0.00014 -0.00006 -0.00020 2.90275 R20 2.09622 0.00009 -0.00005 0.00023 0.00017 2.09639 R21 2.09627 0.00001 0.00035 0.00013 0.00048 2.09675 R22 2.82876 0.00027 0.00033 0.00010 0.00044 2.82920 R23 2.06095 -0.00032 0.00031 -0.00120 -0.00088 2.06006 R24 2.89751 -0.00009 -0.00005 -0.00004 -0.00010 2.89741 R25 2.08740 0.00015 -0.00002 0.00059 0.00057 2.08797 R26 2.09333 -0.00022 0.00014 -0.00076 -0.00062 2.09271 R27 2.90313 -0.00016 0.00004 -0.00047 -0.00043 2.90269 R28 2.09542 -0.00002 0.00019 -0.00011 0.00008 2.09550 R29 2.09792 0.00031 -0.00014 0.00088 0.00074 2.09866 R30 2.08677 0.00015 -0.00004 0.00056 0.00051 2.08728 R31 2.09272 -0.00010 0.00013 -0.00039 -0.00026 2.09246 A1 2.03683 -0.00014 0.00059 0.00185 0.00237 2.03919 A2 1.89558 0.00004 0.00005 -0.00082 -0.00076 1.89482 A3 1.89577 0.00003 -0.00063 -0.00014 -0.00074 1.89503 A4 1.88017 0.00002 0.00017 -0.00113 -0.00094 1.87923 A5 1.88508 0.00006 -0.00035 -0.00021 -0.00053 1.88455 A6 1.86320 0.00000 0.00014 0.00037 0.00050 1.86370 A7 2.04061 0.00006 0.00034 0.00181 0.00207 2.04268 A8 1.88970 -0.00002 -0.00009 0.00032 0.00026 1.88996 A9 1.89796 -0.00004 -0.00021 -0.00141 -0.00159 1.89636 A10 1.87532 -0.00007 -0.00003 -0.00092 -0.00093 1.87439 A11 1.88868 0.00003 -0.00015 -0.00034 -0.00046 1.88822 A12 1.86414 0.00004 0.00013 0.00047 0.00059 1.86473 A13 1.74894 0.00000 0.00057 0.00046 0.00100 1.74993 A14 1.93541 0.00001 -0.00057 0.00096 0.00041 1.93583 A15 1.93113 0.00007 -0.00032 0.00029 -0.00003 1.93110 A16 2.00649 0.00005 0.00002 -0.00065 -0.00061 2.00588 A17 1.97824 -0.00008 0.00021 -0.00034 -0.00012 1.97812 A18 1.86335 -0.00004 0.00005 -0.00057 -0.00054 1.86281 A19 1.87813 0.00011 0.00050 -0.00017 0.00032 1.87845 A20 2.15044 -0.00024 -0.00028 -0.00177 -0.00205 2.14838 A21 2.17234 0.00012 -0.00107 0.00115 0.00007 2.17241 A22 1.95582 -0.00012 -0.00030 -0.00089 -0.00121 1.95461 A23 2.12201 0.00011 -0.00011 0.00143 0.00133 2.12334 A24 2.03583 0.00002 0.00005 0.00048 0.00054 2.03637 A25 1.72404 0.00007 0.00047 0.00128 0.00171 1.72575 A26 1.93148 -0.00001 0.00015 -0.00056 -0.00041 1.93107 A27 1.93399 -0.00005 0.00004 -0.00110 -0.00104 1.93295 A28 1.99027 0.00001 -0.00039 0.00115 0.00076 1.99103 A29 2.00376 0.00004 -0.00057 0.00087 0.00032 2.00408 A30 1.87730 -0.00005 0.00032 -0.00155 -0.00123 1.87607 A31 2.06865 -0.00002 0.00024 -0.00087 -0.00061 2.06803 A32 2.08340 0.00005 -0.00050 0.00167 0.00118 2.08458 A33 2.12925 -0.00002 0.00051 -0.00067 -0.00014 2.12911 A34 1.96706 0.00011 -0.00014 0.00106 0.00092 1.96798 A35 1.89839 -0.00015 0.00064 -0.00151 -0.00086 1.89753 A36 1.91740 0.00000 -0.00024 -0.00054 -0.00078 1.91662 A37 1.91649 0.00007 -0.00019 -0.00014 -0.00034 1.91615 A38 1.90644 -0.00009 -0.00008 0.00045 0.00037 1.90682 A39 1.85469 0.00006 0.00002 0.00065 0.00067 1.85536 A40 2.16619 -0.00006 -0.00017 -0.00045 -0.00064 2.16555 A41 2.11213 0.00005 -0.00019 0.00105 0.00083 2.11296 A42 2.00486 0.00001 0.00034 -0.00061 -0.00029 2.00457 A43 1.93689 0.00003 0.00032 -0.00011 0.00020 1.93709 A44 1.91972 0.00000 -0.00004 -0.00083 -0.00087 1.91884 A45 1.91182 -0.00001 -0.00018 0.00102 0.00084 1.91266 A46 1.92522 -0.00002 0.00001 -0.00032 -0.00031 1.92490 A47 1.91332 -0.00002 -0.00011 -0.00006 -0.00017 1.91315 A48 1.85511 0.00002 -0.00001 0.00034 0.00033 1.85543 A49 1.96733 0.00004 -0.00009 0.00083 0.00075 1.96807 A50 1.91615 0.00002 -0.00019 0.00029 0.00010 1.91624 A51 1.89748 0.00003 0.00034 -0.00039 -0.00005 1.89743 A52 1.91429 -0.00008 0.00005 -0.00037 -0.00032 1.91396 A53 1.91876 -0.00006 -0.00002 -0.00109 -0.00111 1.91764 A54 1.84585 0.00005 -0.00009 0.00072 0.00063 1.84648 A55 1.92980 -0.00011 0.00040 -0.00049 -0.00009 1.92971 A56 1.92666 0.00002 -0.00030 0.00006 -0.00024 1.92642 A57 1.91459 0.00005 0.00005 0.00012 0.00016 1.91476 A58 1.92434 0.00003 -0.00013 -0.00093 -0.00106 1.92328 A59 1.91197 0.00002 0.00001 0.00077 0.00078 1.91275 A60 1.85504 0.00000 -0.00005 0.00053 0.00048 1.85552 D1 -0.65067 0.00008 0.00247 0.01242 0.01489 -0.63578 D2 1.46905 0.00002 0.00260 0.01272 0.01532 1.48437 D3 -2.79484 0.00003 0.00259 0.01271 0.01530 -2.77954 D4 1.47751 0.00004 0.00316 0.01156 0.01471 1.49222 D5 -2.68596 -0.00002 0.00328 0.01187 0.01514 -2.67082 D6 -0.66666 -0.00001 0.00327 0.01186 0.01513 -0.65154 D7 -2.78551 0.00008 0.00301 0.01148 0.01450 -2.77101 D8 -0.66580 0.00002 0.00314 0.01179 0.01493 -0.65087 D9 1.35350 0.00003 0.00313 0.01177 0.01491 1.36841 D10 0.72555 -0.00003 -0.00082 -0.00925 -0.01009 0.71545 D11 -1.36735 -0.00007 -0.00068 -0.01101 -0.01170 -1.37905 D12 2.83486 0.00003 -0.00121 -0.00802 -0.00923 2.82563 D13 -1.41067 0.00000 -0.00144 -0.00855 -0.00999 -1.42066 D14 2.77961 -0.00004 -0.00129 -0.01031 -0.01160 2.76802 D15 0.69864 0.00006 -0.00182 -0.00731 -0.00913 0.68951 D16 2.86595 -0.00004 -0.00151 -0.00830 -0.00983 2.85612 D17 0.77305 -0.00009 -0.00137 -0.01006 -0.01143 0.76161 D18 -1.30792 0.00002 -0.00190 -0.00706 -0.00897 -1.31689 D19 0.76326 -0.00011 -0.00255 -0.00675 -0.00930 0.75396 D20 2.88997 -0.00006 -0.00245 -0.00681 -0.00926 2.88071 D21 -1.32895 -0.00005 -0.00296 -0.00673 -0.00969 -1.33864 D22 -1.36397 -0.00007 -0.00264 -0.00769 -0.01032 -1.37429 D23 0.76274 -0.00001 -0.00254 -0.00775 -0.01028 0.75246 D24 2.82701 0.00000 -0.00305 -0.00767 -0.01071 2.81630 D25 2.91221 -0.00010 -0.00270 -0.00760 -0.01030 2.90191 D26 -1.24426 -0.00004 -0.00260 -0.00766 -0.01026 -1.25453 D27 0.82000 -0.00003 -0.00311 -0.00758 -0.01069 0.80931 D28 -1.15569 -0.00007 0.00117 -0.00108 0.00012 -1.15557 D29 1.57668 -0.00005 -0.00110 -0.00257 -0.00367 1.57301 D30 3.05208 -0.00010 0.00148 -0.00222 -0.00073 3.05135 D31 -0.49874 -0.00008 -0.00079 -0.00371 -0.00451 -0.50325 D32 0.90203 -0.00002 0.00122 -0.00062 0.00061 0.90264 D33 -2.64879 0.00000 -0.00105 -0.00211 -0.00317 -2.65196 D34 1.57819 0.00003 -0.00033 0.00303 0.00268 1.58087 D35 -0.94905 0.00002 0.00022 0.00129 0.00151 -0.94754 D36 -1.14775 0.00012 0.00175 0.00540 0.00715 -1.14060 D37 2.60820 0.00010 0.00230 0.00367 0.00597 2.61417 D38 -0.05765 -0.00001 0.00226 0.01031 0.01255 -0.04509 D39 3.01929 0.00017 0.00776 0.01257 0.02033 3.03962 D40 2.60595 -0.00001 -0.00003 0.00809 0.00807 2.61401 D41 -0.60030 0.00017 0.00547 0.01036 0.01584 -0.58446 D42 -1.19051 -0.00003 0.00006 0.00282 0.00288 -1.18763 D43 0.85814 0.00001 0.00034 0.00338 0.00372 0.86186 D44 3.03552 -0.00002 -0.00004 0.00297 0.00294 3.03846 D45 1.36944 0.00003 -0.00052 0.00486 0.00434 1.37378 D46 -2.86510 0.00006 -0.00024 0.00542 0.00517 -2.85993 D47 -0.68772 0.00003 -0.00062 0.00501 0.00439 -0.68332 D48 -2.91668 0.00019 0.00288 0.00882 0.01169 -2.90499 D49 1.23696 0.00013 0.00277 0.00936 0.01211 1.24907 D50 -0.78640 0.00015 0.00251 0.00974 0.01223 -0.77417 D51 0.29136 0.00000 -0.00274 0.00639 0.00365 0.29501 D52 -1.83819 -0.00005 -0.00286 0.00693 0.00408 -1.83411 D53 2.42163 -0.00004 -0.00312 0.00731 0.00420 2.42583 D54 -3.09803 -0.00027 -0.00272 -0.01177 -0.01451 -3.11254 D55 0.04500 -0.00005 0.00146 -0.00174 -0.00029 0.04471 D56 -0.02342 -0.00008 0.00295 -0.00942 -0.00647 -0.02989 D57 3.11961 0.00013 0.00713 0.00061 0.00775 3.12736 D58 -0.79459 0.00000 0.00159 -0.00124 0.00035 -0.79424 D59 -2.92987 0.00000 0.00139 -0.00019 0.00120 -2.92867 D60 1.32041 -0.00002 0.00154 -0.00072 0.00082 1.32123 D61 1.32472 -0.00007 0.00218 -0.00255 -0.00037 1.32434 D62 -0.81057 -0.00006 0.00198 -0.00150 0.00048 -0.81009 D63 -2.84347 -0.00008 0.00213 -0.00202 0.00010 -2.84337 D64 -2.93103 -0.00001 0.00205 -0.00159 0.00046 -2.93057 D65 1.21687 -0.00001 0.00185 -0.00054 0.00131 1.21818 D66 -0.81603 -0.00003 0.00200 -0.00107 0.00093 -0.81510 D67 0.26666 0.00015 -0.00178 0.00668 0.00490 0.27156 D68 2.40630 0.00009 -0.00191 0.00698 0.00507 2.41136 D69 -1.86531 0.00018 -0.00193 0.00779 0.00585 -1.85945 D70 -2.87629 -0.00005 -0.00573 -0.00280 -0.00853 -2.88482 D71 -0.73665 -0.00011 -0.00586 -0.00250 -0.00836 -0.74501 D72 1.27493 -0.00002 -0.00588 -0.00169 -0.00757 1.26736 D73 1.04492 -0.00005 -0.00028 -0.00199 -0.00227 1.04265 D74 -3.10415 -0.00008 -0.00038 -0.00345 -0.00383 -3.10798 D75 -1.06564 -0.00003 -0.00058 -0.00271 -0.00329 -1.06893 D76 -3.10618 -0.00004 -0.00011 -0.00334 -0.00345 -3.10963 D77 -0.97206 -0.00007 -0.00021 -0.00480 -0.00501 -0.97707 D78 1.06645 -0.00003 -0.00041 -0.00406 -0.00447 1.06197 D79 -1.06920 -0.00004 -0.00019 -0.00314 -0.00334 -1.07253 D80 1.06492 -0.00007 -0.00029 -0.00461 -0.00490 1.06002 D81 3.10343 -0.00003 -0.00049 -0.00387 -0.00436 3.09907 D82 -0.76419 -0.00005 0.00044 -0.00106 -0.00062 -0.76480 D83 -2.89966 -0.00002 0.00063 -0.00017 0.00046 -2.89920 D84 1.34794 -0.00005 0.00076 -0.00073 0.00004 1.34798 D85 -2.90486 -0.00005 0.00071 -0.00174 -0.00103 -2.90589 D86 1.24285 -0.00002 0.00090 -0.00085 0.00005 1.24290 D87 -0.79274 -0.00005 0.00103 -0.00140 -0.00037 -0.79311 D88 1.35575 -0.00004 0.00080 -0.00177 -0.00097 1.35478 D89 -0.77973 0.00000 0.00099 -0.00088 0.00011 -0.77962 D90 -2.81531 -0.00003 0.00112 -0.00144 -0.00031 -2.81562 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.074778 0.001800 NO RMS Displacement 0.015395 0.001200 NO Predicted change in Energy=-2.302125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.786880 -1.486576 0.088695 2 6 0 -4.316978 -1.100310 -0.250407 3 6 0 -3.909548 0.410658 -0.055154 4 6 0 -4.567985 0.697033 1.263301 5 6 0 -5.930857 0.622499 1.074015 6 6 0 -6.453120 -0.749192 1.318343 7 1 0 -2.816250 0.526368 -0.061943 8 1 0 -3.642878 -1.709355 0.382511 9 1 0 -4.111282 -1.379868 -1.297669 10 1 0 -6.415314 -1.292853 -0.799240 11 1 0 -5.830032 -2.572617 0.278731 12 1 0 -6.432205 1.205416 0.308383 13 1 0 -6.116282 -1.196392 2.269163 14 1 0 -7.548088 -0.839782 1.280197 15 1 0 -4.299566 1.028752 -0.881982 16 6 0 -3.900335 0.502175 2.546480 17 6 0 -2.503765 -0.066668 2.551620 18 6 0 -4.516846 0.893976 3.681142 19 6 0 -2.054025 -0.525064 3.947008 20 1 0 -1.804352 0.703097 2.165656 21 1 0 -2.443758 -0.922744 1.848313 22 6 0 -3.914232 0.776934 5.046647 23 1 0 -5.521948 1.315471 3.658476 24 6 0 -2.399253 0.526380 5.008197 25 1 0 -0.967492 -0.725719 3.945732 26 1 0 -2.547046 -1.483971 4.199584 27 1 0 -4.125766 1.695671 5.630437 28 1 0 -4.419879 -0.049396 5.589652 29 1 0 -2.041025 0.202290 6.001498 30 1 0 -1.871967 1.473200 4.781104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557179 0.000000 3 C 2.672932 1.577069 0.000000 4 C 2.762889 2.363209 1.501291 0.000000 5 C 2.332334 2.706801 2.324993 1.377972 0.000000 6 C 1.581027 2.673456 3.114724 2.376622 1.487949 7 H 3.591556 2.221212 1.099424 2.203173 3.316688 8 H 2.175477 1.107218 2.181081 2.724392 3.339246 9 H 2.177389 1.103277 2.188726 3.328763 3.597946 10 H 1.104936 2.177453 3.120012 3.409743 2.722564 11 H 1.103386 2.176467 3.563659 3.640433 3.294147 12 H 2.776964 3.178491 2.669757 2.155375 1.085050 13 H 2.224220 3.097574 3.585350 2.644625 2.184290 14 H 2.222582 3.584786 4.072559 3.353073 2.190025 15 H 3.079155 2.220832 1.103539 2.187311 2.579162 16 C 3.681697 3.250251 2.603260 1.459546 2.511106 17 C 4.342924 3.493925 2.999889 2.550295 3.795159 18 C 4.492849 4.412958 3.816060 2.426387 2.978294 19 C 5.453925 4.803141 4.509528 3.875022 4.959921 20 H 4.996896 3.924656 3.073982 2.907223 4.269218 21 H 3.819768 2.818707 2.747669 2.734640 3.891937 22 C 5.762949 5.634273 5.114935 3.840245 4.457851 23 H 4.545876 4.750507 4.148442 2.651296 2.706816 24 C 6.303135 5.828954 5.285064 4.330908 5.287651 25 H 6.219497 5.382096 5.094520 4.709905 5.890623 26 H 5.234113 4.804402 4.852713 4.178843 5.065232 27 H 6.602796 6.514477 5.833006 4.501635 5.017075 28 H 5.847625 5.934754 5.686469 4.392767 4.808896 29 H 7.200343 6.779605 6.341753 5.392662 6.291857 30 H 6.790105 6.157689 5.354449 4.499542 5.562444 6 7 8 9 10 6 C 0.000000 7 H 4.093783 0.000000 8 H 3.113704 2.424728 0.000000 9 H 3.567279 2.614930 1.775096 0.000000 10 H 2.186585 4.099564 3.042434 2.358933 0.000000 11 H 2.189500 4.336202 2.353643 2.619502 1.772673 12 H 2.200215 3.697753 4.035062 3.827503 2.732849 13 H 1.103406 4.392285 3.152827 4.095849 3.084448 14 H 1.099370 5.104702 4.100324 4.329979 2.410914 15 H 3.555322 1.767789 3.086650 2.451469 3.142147 16 C 3.096927 2.824836 3.104821 4.285332 4.554239 17 C 4.193354 2.698156 2.949752 4.373286 5.294526 18 C 3.468714 4.127692 4.292099 5.488479 5.334812 19 C 5.129537 4.214046 4.078313 5.698213 6.491318 20 H 4.943494 2.453032 3.518481 4.653524 5.833986 21 H 4.047959 2.426469 2.050664 3.589819 4.787460 22 C 4.761855 5.231256 5.292394 6.703803 6.686839 23 H 3.256706 4.667440 4.838638 5.815342 5.241439 24 C 5.628139 5.087259 5.286028 6.806524 7.291411 25 H 6.082420 4.587711 4.563089 6.148543 7.246734 26 H 4.909059 4.719592 3.977649 5.716420 6.323627 27 H 5.476138 5.956953 6.274402 7.580093 7.450775 28 H 4.782036 5.902851 5.520282 7.021437 6.807781 29 H 6.504140 6.121382 6.147629 7.750292 8.223131 30 H 6.157654 5.024268 5.710727 7.078560 7.709298 11 12 13 14 15 11 H 0.000000 12 H 3.825836 0.000000 13 H 2.436751 3.116591 0.000000 14 H 2.637682 2.524371 1.776314 0.000000 15 H 4.081598 2.448741 4.263970 4.326584 0.000000 16 C 4.280276 3.451666 2.805790 4.087838 3.491565 17 C 4.744456 4.699250 3.795569 5.259222 4.026719 18 C 5.031711 3.891156 2.986891 4.237792 4.570282 19 C 5.648624 5.950009 4.446097 6.115198 5.547607 20 H 5.522399 5.011867 4.712910 6.012904 3.952245 21 H 4.080750 4.775789 3.706674 5.136518 3.834954 22 C 6.133743 5.382837 4.056779 5.477666 5.946473 23 H 5.160893 3.473298 2.931361 3.795598 4.710858 24 C 6.613764 6.230092 4.928139 6.501914 6.209491 25 H 6.364136 6.842710 5.435297 7.100868 6.122721 26 H 5.228406 6.121169 4.068006 5.826509 5.933584 27 H 7.054330 5.821020 4.860489 6.088136 6.548786 28 H 6.046574 5.789284 3.901158 5.383475 6.561930 29 H 7.403158 7.259496 5.700382 7.328324 7.291525 30 H 7.232308 6.393177 5.608099 7.058653 6.177484 16 17 18 19 20 16 C 0.000000 17 C 1.507984 0.000000 18 C 1.349463 2.500230 0.000000 19 C 2.534868 1.536067 2.854793 0.000000 20 H 2.139753 1.109362 3.112998 2.178057 0.000000 21 H 2.153938 1.109553 3.310200 2.171304 1.775642 22 C 2.515257 2.987682 1.497147 2.522850 3.571717 23 H 2.127819 3.499266 1.090138 3.936662 4.052658 24 C 2.883380 2.529308 2.525946 1.533245 2.909498 25 H 3.473787 2.176702 3.910413 1.104906 2.431157 26 H 2.917005 2.174030 3.131058 1.107415 3.077617 27 H 3.314520 3.900749 2.143691 3.472421 4.287060 28 H 3.136088 3.591856 2.131142 2.919213 4.373898 29 H 3.934985 3.491149 3.462971 2.179482 3.875630 30 H 3.170285 2.782258 2.922465 2.172998 2.727306 21 22 23 24 25 21 H 0.000000 22 C 3.909033 0.000000 23 H 4.214445 2.191299 0.000000 24 C 3.476609 1.536040 3.492225 0.000000 25 H 2.572421 3.486152 4.999203 2.178651 0.000000 26 H 2.419529 2.774600 4.120645 2.171914 1.770417 27 H 4.897930 1.108890 2.445917 2.176068 4.321580 28 H 4.320348 1.110565 2.608996 2.180032 3.883150 29 H 4.321671 2.179647 4.341169 1.104540 2.497968 30 H 3.829981 2.173970 3.821980 1.107280 2.520152 26 27 28 29 30 26 H 0.000000 27 H 3.827509 0.000000 28 H 2.738211 1.770149 0.000000 29 H 2.519212 2.591142 2.427326 0.000000 30 H 3.088488 2.418774 3.076346 1.770071 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.866214 -0.100414 0.994121 2 6 0 2.351686 1.219872 0.348434 3 6 0 1.691441 1.109724 -1.079533 4 6 0 0.844387 -0.115026 -0.888843 5 6 0 1.693134 -1.184927 -0.705143 6 6 0 2.010694 -1.403868 0.731941 7 1 0 1.134118 2.024840 -1.325883 8 1 0 1.600380 1.668569 1.026771 9 1 0 3.191523 1.932564 0.285462 10 1 0 3.891632 -0.293481 0.630628 11 1 0 2.937404 0.046421 2.085373 12 1 0 2.476531 -1.419396 -1.418338 13 1 0 1.125397 -1.427020 1.390135 14 1 0 2.602036 -2.306616 0.941648 15 1 0 2.464805 0.989609 -1.857530 16 6 0 -0.535066 -0.064017 -0.414731 17 6 0 -1.119548 1.276052 -0.045121 18 6 0 -1.267604 -1.196888 -0.382462 19 6 0 -2.435151 1.154758 0.738448 20 1 0 -1.287842 1.859402 -0.973595 21 1 0 -0.387149 1.852754 0.556638 22 6 0 -2.699756 -1.257763 0.049608 23 1 0 -0.833236 -2.155870 -0.665445 24 6 0 -3.367654 0.124882 0.089888 25 1 0 -2.932376 2.139849 0.794844 26 1 0 -2.219180 0.855203 1.782475 27 1 0 -3.268136 -1.927098 -0.627570 28 1 0 -2.749342 -1.730360 1.053374 29 1 0 -4.323421 0.070759 0.640877 30 1 0 -3.619811 0.445557 -0.939507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8409025 0.6071874 0.5383114 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 412.2741773193 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002687 0.000633 -0.000202 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659602328815E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 -0.000081642 -0.000022614 0.000085010 2 6 0.000005357 -0.000001530 -0.000088352 3 6 0.000106227 0.000042895 -0.000048306 4 6 -0.000260438 -0.000228839 0.000248678 5 6 -0.000013757 -0.000035655 -0.000200251 6 6 0.000272434 0.000170291 -0.000089874 7 1 -0.000002396 0.000024210 -0.000087944 8 1 -0.000044635 -0.000010298 0.000009716 9 1 -0.000061578 0.000060806 0.000054284 10 1 -0.000006474 0.000008480 -0.000053196 11 1 0.000062484 0.000084982 0.000037153 12 1 0.000020980 -0.000181714 0.000175945 13 1 -0.000044814 0.000027249 0.000000651 14 1 -0.000016807 0.000040400 0.000005018 15 1 0.000029224 -0.000017422 0.000012281 16 6 -0.000017954 -0.000039469 -0.000369960 17 6 0.000014269 -0.000184700 0.000014897 18 6 -0.000358451 -0.000148830 0.000147379 19 6 -0.000128239 -0.000157053 -0.000051160 20 1 -0.000025497 0.000158075 -0.000000157 21 1 0.000178942 0.000022649 0.000160369 22 6 0.000085305 0.000257891 0.000049736 23 1 0.000174740 0.000196101 -0.000024062 24 6 0.000096302 0.000150987 -0.000008341 25 1 0.000043309 -0.000019199 -0.000017691 26 1 0.000024548 0.000092792 -0.000016542 27 1 0.000028161 -0.000069691 0.000044020 28 1 -0.000071418 -0.000146788 -0.000038321 29 1 0.000019376 -0.000003687 0.000057892 30 1 -0.000027555 -0.000070320 -0.000008872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369960 RMS 0.000114887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314408 RMS 0.000066652 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 7 8 9 10 DE= -1.95D-05 DEPred=-2.30D-05 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 2.6049D+00 2.3814D-01 Trust test= 8.47D-01 RLast= 7.94D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00286 0.00491 0.00612 0.00692 Eigenvalues --- 0.00964 0.01260 0.01500 0.01693 0.01865 Eigenvalues --- 0.02521 0.02792 0.03029 0.03272 0.03771 Eigenvalues --- 0.04096 0.04366 0.04894 0.05040 0.05162 Eigenvalues --- 0.05215 0.05363 0.05479 0.05797 0.06015 Eigenvalues --- 0.06446 0.06529 0.06792 0.07094 0.07410 Eigenvalues --- 0.07439 0.07933 0.08119 0.08189 0.09106 Eigenvalues --- 0.09145 0.09412 0.09484 0.09628 0.10392 Eigenvalues --- 0.11941 0.12249 0.12452 0.13326 0.14812 Eigenvalues --- 0.15917 0.16815 0.18646 0.18863 0.21607 Eigenvalues --- 0.22249 0.22951 0.25499 0.27309 0.27576 Eigenvalues --- 0.28460 0.28975 0.29541 0.29811 0.30097 Eigenvalues --- 0.30223 0.30581 0.30931 0.31174 0.31272 Eigenvalues --- 0.31321 0.31377 0.31384 0.31386 0.31389 Eigenvalues --- 0.31409 0.31426 0.31434 0.31453 0.31461 Eigenvalues --- 0.31465 0.31467 0.31474 0.31638 0.32492 Eigenvalues --- 0.38301 0.39023 0.48480 0.64400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.05720886D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95698 0.08890 -0.06059 0.00452 0.01018 Iteration 1 RMS(Cart)= 0.00263443 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94264 -0.00007 -0.00002 0.00027 0.00026 2.94290 R2 2.98771 -0.00012 -0.00011 -0.00004 -0.00016 2.98755 R3 2.08803 0.00005 0.00000 0.00019 0.00019 2.08821 R4 2.08510 -0.00008 0.00000 -0.00019 -0.00019 2.08490 R5 2.98023 -0.00005 -0.00011 0.00035 0.00024 2.98047 R6 2.09234 -0.00002 -0.00003 -0.00004 -0.00007 2.09227 R7 2.08489 -0.00008 0.00001 -0.00019 -0.00018 2.08471 R8 2.83703 0.00015 -0.00014 0.00047 0.00032 2.83735 R9 2.07761 0.00000 -0.00002 0.00009 0.00007 2.07768 R10 2.08539 -0.00003 -0.00002 -0.00016 -0.00019 2.08520 R11 2.60399 -0.00012 -0.00002 -0.00054 -0.00056 2.60343 R12 2.75814 -0.00004 -0.00020 -0.00018 -0.00037 2.75777 R13 2.81182 -0.00031 -0.00016 -0.00078 -0.00094 2.81088 R14 2.05045 -0.00023 -0.00003 -0.00080 -0.00082 2.04963 R15 2.08514 -0.00002 -0.00007 -0.00004 -0.00010 2.08504 R16 2.07751 0.00001 -0.00006 0.00013 0.00008 2.07759 R17 2.84968 0.00017 -0.00002 0.00040 0.00038 2.85006 R18 2.55012 0.00026 -0.00012 0.00020 0.00008 2.55019 R19 2.90275 -0.00005 0.00005 -0.00033 -0.00028 2.90247 R20 2.09639 0.00009 0.00008 0.00026 0.00034 2.09673 R21 2.09675 -0.00011 0.00002 -0.00021 -0.00019 2.09656 R22 2.82920 0.00009 -0.00020 0.00064 0.00044 2.82964 R23 2.06006 -0.00008 -0.00007 -0.00041 -0.00048 2.05958 R24 2.89741 0.00004 0.00005 -0.00001 0.00004 2.89745 R25 2.08797 0.00005 0.00006 0.00018 0.00024 2.08821 R26 2.09271 -0.00010 0.00000 -0.00043 -0.00044 2.09227 R27 2.90269 0.00002 0.00003 -0.00005 -0.00002 2.90268 R28 2.09550 -0.00004 -0.00003 -0.00007 -0.00010 2.09540 R29 2.09866 0.00012 0.00003 0.00050 0.00053 2.09920 R30 2.08728 0.00006 0.00003 0.00022 0.00025 2.08753 R31 2.09246 -0.00007 0.00000 -0.00028 -0.00028 2.09218 A1 2.03919 0.00000 -0.00005 0.00063 0.00060 2.03980 A2 1.89482 -0.00001 0.00001 -0.00022 -0.00022 1.89460 A3 1.89503 -0.00003 0.00005 -0.00071 -0.00066 1.89436 A4 1.87923 0.00001 -0.00009 0.00010 0.00001 1.87924 A5 1.88455 0.00001 0.00005 -0.00027 -0.00023 1.88432 A6 1.86370 0.00002 0.00003 0.00049 0.00053 1.86422 A7 2.04268 0.00000 -0.00015 0.00101 0.00087 2.04355 A8 1.88996 -0.00003 0.00008 -0.00055 -0.00048 1.88948 A9 1.89636 -0.00001 0.00002 -0.00052 -0.00051 1.89585 A10 1.87439 0.00001 -0.00004 -0.00021 -0.00026 1.87413 A11 1.88822 0.00000 0.00006 -0.00019 -0.00014 1.88808 A12 1.86473 0.00002 0.00005 0.00047 0.00052 1.86525 A13 1.74993 -0.00008 -0.00007 0.00011 0.00005 1.74999 A14 1.93583 0.00004 -0.00003 0.00032 0.00029 1.93612 A15 1.93110 0.00000 0.00000 -0.00041 -0.00041 1.93069 A16 2.00588 0.00008 -0.00004 0.00090 0.00085 2.00673 A17 1.97812 0.00001 0.00009 -0.00030 -0.00022 1.97791 A18 1.86281 -0.00004 0.00005 -0.00060 -0.00055 1.86226 A19 1.87845 -0.00001 -0.00006 -0.00003 -0.00008 1.87836 A20 2.14838 0.00015 -0.00016 0.00078 0.00061 2.14900 A21 2.17241 -0.00011 0.00010 0.00003 0.00012 2.17253 A22 1.95461 -0.00001 -0.00010 -0.00079 -0.00089 1.95372 A23 2.12334 0.00011 -0.00001 0.00125 0.00125 2.12459 A24 2.03637 -0.00008 -0.00001 -0.00014 -0.00015 2.03622 A25 1.72575 0.00001 -0.00001 -0.00001 -0.00001 1.72574 A26 1.93107 0.00005 -0.00006 0.00051 0.00045 1.93153 A27 1.93295 -0.00001 -0.00004 -0.00008 -0.00012 1.93283 A28 1.99103 -0.00001 0.00004 0.00026 0.00030 1.99133 A29 2.00408 -0.00003 0.00004 -0.00029 -0.00025 2.00383 A30 1.87607 -0.00001 0.00000 -0.00031 -0.00031 1.87576 A31 2.06803 0.00026 -0.00023 0.00104 0.00080 2.06884 A32 2.08458 -0.00015 0.00015 -0.00052 -0.00037 2.08421 A33 2.12911 -0.00011 -0.00002 -0.00061 -0.00063 2.12849 A34 1.96798 0.00006 0.00001 0.00029 0.00031 1.96828 A35 1.89753 -0.00009 -0.00001 -0.00128 -0.00129 1.89624 A36 1.91662 0.00013 -0.00005 0.00174 0.00168 1.91830 A37 1.91615 0.00003 -0.00004 -0.00031 -0.00035 1.91580 A38 1.90682 -0.00016 0.00009 -0.00085 -0.00076 1.90606 A39 1.85536 0.00003 -0.00001 0.00042 0.00041 1.85577 A40 2.16555 0.00000 -0.00003 -0.00021 -0.00023 2.16532 A41 2.11296 0.00000 0.00011 0.00011 0.00022 2.11319 A42 2.00457 0.00000 -0.00008 0.00011 0.00003 2.00460 A43 1.93709 0.00004 -0.00012 0.00000 -0.00012 1.93697 A44 1.91884 0.00000 -0.00004 -0.00034 -0.00038 1.91846 A45 1.91266 -0.00003 0.00010 0.00019 0.00029 1.91295 A46 1.92490 -0.00004 0.00004 -0.00009 -0.00006 1.92485 A47 1.91315 0.00003 0.00002 0.00008 0.00010 1.91325 A48 1.85543 0.00001 0.00002 0.00017 0.00018 1.85562 A49 1.96807 0.00002 0.00009 0.00016 0.00025 1.96833 A50 1.91624 0.00006 -0.00004 0.00092 0.00088 1.91713 A51 1.89743 -0.00008 -0.00012 -0.00083 -0.00096 1.89647 A52 1.91396 -0.00006 0.00001 0.00002 0.00003 1.91399 A53 1.91764 0.00004 0.00002 -0.00057 -0.00055 1.91709 A54 1.84648 0.00002 0.00004 0.00030 0.00034 1.84682 A55 1.92971 0.00003 0.00000 -0.00047 -0.00046 1.92925 A56 1.92642 -0.00001 0.00006 -0.00006 0.00000 1.92642 A57 1.91476 -0.00001 -0.00004 0.00013 0.00009 1.91485 A58 1.92328 0.00000 -0.00005 -0.00018 -0.00023 1.92305 A59 1.91275 -0.00001 0.00002 0.00039 0.00042 1.91316 A60 1.85552 0.00001 0.00000 0.00022 0.00022 1.85573 D1 -0.63578 0.00001 -0.00022 0.00531 0.00509 -0.63069 D2 1.48437 0.00001 -0.00032 0.00529 0.00498 1.48934 D3 -2.77954 0.00002 -0.00020 0.00527 0.00507 -2.77447 D4 1.49222 0.00002 -0.00036 0.00572 0.00536 1.49758 D5 -2.67082 0.00001 -0.00046 0.00570 0.00524 -2.66558 D6 -0.65154 0.00002 -0.00034 0.00567 0.00533 -0.64621 D7 -2.77101 0.00002 -0.00029 0.00580 0.00551 -2.76551 D8 -0.65087 0.00002 -0.00039 0.00578 0.00539 -0.64548 D9 1.36841 0.00002 -0.00027 0.00576 0.00548 1.37389 D10 0.71545 0.00002 0.00014 -0.00235 -0.00221 0.71324 D11 -1.37905 0.00000 0.00011 -0.00284 -0.00273 -1.38178 D12 2.82563 -0.00001 0.00017 -0.00273 -0.00256 2.82307 D13 -1.42066 0.00003 0.00023 -0.00258 -0.00235 -1.42302 D14 2.76802 0.00001 0.00020 -0.00307 -0.00287 2.76515 D15 0.68951 -0.00001 0.00026 -0.00296 -0.00270 0.68682 D16 2.85612 -0.00001 0.00021 -0.00307 -0.00285 2.85327 D17 0.76161 -0.00003 0.00019 -0.00356 -0.00337 0.75825 D18 -1.31689 -0.00004 0.00025 -0.00344 -0.00320 -1.32008 D19 0.75396 -0.00004 0.00026 -0.00444 -0.00418 0.74979 D20 2.88071 0.00002 0.00016 -0.00319 -0.00303 2.87768 D21 -1.33864 -0.00001 0.00020 -0.00398 -0.00378 -1.34242 D22 -1.37429 -0.00002 0.00029 -0.00423 -0.00394 -1.37823 D23 0.75246 0.00005 0.00019 -0.00298 -0.00279 0.74967 D24 2.81630 0.00002 0.00023 -0.00378 -0.00355 2.81275 D25 2.90191 -0.00005 0.00022 -0.00457 -0.00435 2.89756 D26 -1.25453 0.00001 0.00012 -0.00332 -0.00320 -1.25773 D27 0.80931 -0.00002 0.00016 -0.00412 -0.00396 0.80536 D28 -1.15557 0.00002 -0.00025 0.00107 0.00082 -1.15476 D29 1.57301 0.00004 -0.00051 0.00285 0.00234 1.57535 D30 3.05135 -0.00001 -0.00016 0.00020 0.00004 3.05139 D31 -0.50325 0.00001 -0.00041 0.00197 0.00156 -0.50169 D32 0.90264 -0.00002 -0.00026 0.00053 0.00027 0.90291 D33 -2.65196 0.00000 -0.00051 0.00230 0.00180 -2.65016 D34 1.58087 0.00008 0.00009 0.00210 0.00220 1.58308 D35 -0.94754 0.00007 0.00028 0.00171 0.00200 -0.94554 D36 -1.14060 -0.00002 0.00043 0.00008 0.00051 -1.14009 D37 2.61417 -0.00003 0.00062 -0.00031 0.00030 2.61448 D38 -0.04509 -0.00003 0.00012 0.00122 0.00135 -0.04375 D39 3.03962 -0.00006 -0.00186 -0.00043 -0.00229 3.03733 D40 2.61401 0.00004 -0.00022 0.00333 0.00311 2.61712 D41 -0.58446 0.00001 -0.00221 0.00168 -0.00053 -0.58499 D42 -1.18763 -0.00008 -0.00001 -0.00100 -0.00101 -1.18863 D43 0.86186 -0.00002 -0.00006 -0.00030 -0.00036 0.86150 D44 3.03846 -0.00006 0.00002 -0.00076 -0.00075 3.03771 D45 1.37378 -0.00001 -0.00018 -0.00008 -0.00026 1.37351 D46 -2.85993 0.00006 -0.00024 0.00062 0.00039 -2.85954 D47 -0.68332 0.00001 -0.00016 0.00015 0.00000 -0.68333 D48 -2.90499 0.00000 -0.00136 0.00136 -0.00001 -2.90500 D49 1.24907 -0.00001 -0.00132 0.00246 0.00114 1.25022 D50 -0.77417 -0.00007 -0.00127 0.00172 0.00045 -0.77372 D51 0.29501 0.00004 0.00067 0.00305 0.00372 0.29873 D52 -1.83411 0.00003 0.00071 0.00415 0.00487 -1.82925 D53 2.42583 -0.00003 0.00076 0.00341 0.00417 2.43000 D54 -3.11254 -0.00002 0.00136 -0.00280 -0.00144 -3.11398 D55 0.04471 -0.00010 0.00026 -0.00361 -0.00335 0.04136 D56 -0.02989 -0.00004 -0.00071 -0.00445 -0.00516 -0.03505 D57 3.12736 -0.00012 -0.00180 -0.00527 -0.00706 3.12029 D58 -0.79424 -0.00002 -0.00025 -0.00116 -0.00141 -0.79566 D59 -2.92867 0.00002 -0.00018 -0.00082 -0.00100 -2.92967 D60 1.32123 0.00002 -0.00024 -0.00093 -0.00117 1.32006 D61 1.32434 -0.00007 -0.00028 -0.00282 -0.00310 1.32124 D62 -0.81009 -0.00004 -0.00021 -0.00247 -0.00268 -0.81277 D63 -2.84337 -0.00003 -0.00026 -0.00259 -0.00285 -2.84622 D64 -2.93057 -0.00011 -0.00026 -0.00298 -0.00323 -2.93381 D65 1.21818 -0.00008 -0.00019 -0.00263 -0.00282 1.21537 D66 -0.81510 -0.00007 -0.00024 -0.00274 -0.00299 -0.81809 D67 0.27156 0.00001 0.00034 0.00354 0.00388 0.27543 D68 2.41136 -0.00001 0.00038 0.00435 0.00473 2.41610 D69 -1.85945 0.00000 0.00034 0.00475 0.00508 -1.85437 D70 -2.88482 0.00009 0.00137 0.00431 0.00568 -2.87914 D71 -0.74501 0.00007 0.00142 0.00512 0.00653 -0.73847 D72 1.26736 0.00008 0.00137 0.00551 0.00689 1.27425 D73 1.04265 -0.00001 -0.00012 0.00014 0.00002 1.04268 D74 -3.10798 0.00000 -0.00014 -0.00043 -0.00058 -3.10855 D75 -1.06893 0.00000 -0.00013 -0.00013 -0.00026 -1.06919 D76 -3.10963 -0.00003 -0.00024 -0.00035 -0.00058 -3.11021 D77 -0.97707 -0.00001 -0.00026 -0.00092 -0.00118 -0.97825 D78 1.06197 -0.00002 -0.00025 -0.00062 -0.00086 1.06111 D79 -1.07253 -0.00002 -0.00019 -0.00015 -0.00034 -1.07287 D80 1.06002 -0.00001 -0.00021 -0.00073 -0.00094 1.05909 D81 3.09907 -0.00001 -0.00019 -0.00042 -0.00062 3.09845 D82 -0.76480 0.00003 0.00002 -0.00125 -0.00123 -0.76604 D83 -2.89920 0.00002 -0.00003 -0.00074 -0.00077 -2.89997 D84 1.34798 0.00002 -0.00001 -0.00113 -0.00115 1.34683 D85 -2.90589 -0.00002 0.00000 -0.00257 -0.00257 -2.90846 D86 1.24290 -0.00003 -0.00005 -0.00206 -0.00211 1.24079 D87 -0.79311 -0.00003 -0.00003 -0.00245 -0.00248 -0.79559 D88 1.35478 -0.00003 -0.00006 -0.00261 -0.00268 1.35210 D89 -0.77962 -0.00004 -0.00011 -0.00210 -0.00221 -0.78183 D90 -2.81562 -0.00004 -0.00010 -0.00249 -0.00259 -2.81821 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.013148 0.001800 NO RMS Displacement 0.002634 0.001200 NO Predicted change in Energy=-4.554802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.787856 -1.487156 0.089730 2 6 0 -4.318907 -1.100409 -0.253552 3 6 0 -3.908954 0.409706 -0.055955 4 6 0 -4.567319 0.695364 1.262885 5 6 0 -5.929933 0.622373 1.073309 6 6 0 -6.452619 -0.748336 1.319209 7 1 0 -2.815483 0.524065 -0.063402 8 1 0 -3.643215 -1.711573 0.375553 9 1 0 -4.117571 -1.377310 -1.302264 10 1 0 -6.418287 -1.295874 -0.797439 11 1 0 -5.828930 -2.572721 0.282331 12 1 0 -6.431315 1.204451 0.307678 13 1 0 -6.115964 -1.194882 2.270340 14 1 0 -7.547718 -0.838103 1.281742 15 1 0 -4.298197 1.029309 -0.881886 16 6 0 -3.900189 0.500540 2.546115 17 6 0 -2.502535 -0.066154 2.552808 18 6 0 -4.516560 0.894505 3.680152 19 6 0 -2.053523 -0.524610 3.948250 20 1 0 -1.804663 0.706354 2.169029 21 1 0 -2.438323 -0.921636 1.849312 22 6 0 -3.915048 0.776097 5.046280 23 1 0 -5.519511 1.320386 3.656548 24 6 0 -2.399863 0.526628 5.009312 25 1 0 -0.966698 -0.724374 3.947303 26 1 0 -2.545896 -1.483677 4.200471 27 1 0 -4.128017 1.693151 5.632095 28 1 0 -4.420515 -0.052488 5.586585 29 1 0 -2.042652 0.202283 6.003042 30 1 0 -1.872691 1.473502 4.782909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557314 0.000000 3 C 2.673870 1.577197 0.000000 4 C 2.762136 2.363491 1.501460 0.000000 5 C 2.331893 2.706278 2.324826 1.377673 0.000000 6 C 1.580944 2.673997 3.114862 2.375247 1.487451 7 H 3.592139 2.221566 1.099460 2.203931 3.316862 8 H 2.175211 1.107183 2.180972 2.726660 3.341145 9 H 2.177055 1.103181 2.188660 3.328399 3.595377 10 H 1.105035 2.177480 3.123388 3.411165 2.723575 11 H 1.103284 2.176016 3.563091 3.637792 3.293095 12 H 2.776020 3.176417 2.669486 2.155475 1.084615 13 H 2.224441 3.099737 3.585699 2.643161 2.184012 14 H 2.222448 3.584850 4.072721 3.351814 2.189443 15 H 3.081513 2.220570 1.103441 2.187233 2.578943 16 C 3.680767 3.252152 2.603669 1.459348 2.510749 17 C 4.345036 3.499221 3.001683 2.550910 3.796057 18 C 4.492174 4.415062 3.816112 2.425987 2.977803 19 C 5.455265 4.808186 4.511012 3.875396 4.960586 20 H 5.000080 3.931248 3.076783 2.907488 4.269134 21 H 3.825612 2.826763 2.750503 2.737007 3.895829 22 C 5.761693 5.636719 5.115377 3.840059 4.457342 23 H 4.547141 4.752955 4.148001 2.650839 2.707175 24 C 6.303658 5.833327 5.286582 4.331518 5.287975 25 H 6.221437 5.387568 5.095987 4.710226 5.891288 26 H 5.235313 4.809239 4.853862 4.178968 5.066191 27 H 6.602063 6.517765 5.835163 4.503173 5.017569 28 H 5.843228 5.934279 5.684503 4.390355 4.806605 29 H 7.200556 6.784048 6.343307 5.393158 6.292034 30 H 6.791166 6.162380 5.356550 4.500787 5.562981 6 7 8 9 10 6 C 0.000000 7 H 4.093822 0.000000 8 H 3.116258 2.424026 0.000000 9 H 3.566537 2.616379 1.775335 0.000000 10 H 2.186591 4.102583 3.041339 2.356857 0.000000 11 H 2.189175 4.334799 2.351089 2.620821 1.773016 12 H 2.199324 3.697955 4.035010 3.822410 2.733694 13 H 1.103353 4.392529 3.157796 4.097604 3.084293 14 H 1.099411 5.104798 4.102350 4.328249 2.410013 15 H 3.556175 1.767379 3.085870 2.449727 3.147760 16 C 3.095139 2.826079 3.109794 4.287610 4.554917 17 C 4.194080 2.700158 2.957871 4.380532 5.298064 18 C 3.467174 4.128570 4.298227 5.490429 5.335087 19 C 5.129713 4.215882 4.086584 5.705725 6.493657 20 H 4.943866 2.457384 3.527493 4.662733 5.839039 21 H 4.052852 2.427092 2.061002 3.599992 4.794315 22 C 4.759645 5.232726 5.298876 6.706877 6.686428 23 H 3.257829 4.667326 4.845431 5.816599 5.243150 24 C 5.627363 5.089713 5.294071 6.812598 7.292983 25 H 6.082991 4.589375 4.571182 6.157295 7.249760 26 H 4.909671 4.720627 3.985730 5.723772 6.325328 27 H 5.474086 5.960554 6.281594 7.583745 7.451075 28 H 4.777462 5.901771 5.523733 7.021622 6.803887 29 H 6.503058 6.123933 6.155751 7.756797 8.224184 30 H 6.157070 5.027625 5.718763 7.084910 7.711820 11 12 13 14 15 11 H 0.000000 12 H 3.824989 0.000000 13 H 2.435776 3.115813 0.000000 14 H 2.638552 2.523328 1.776101 0.000000 15 H 4.083280 2.448659 4.264720 4.327574 0.000000 16 C 4.276645 3.451476 2.803599 4.085960 3.491303 17 C 4.743717 4.700039 3.796142 5.259790 4.027601 18 C 5.028833 3.890493 2.985164 4.235826 4.569250 19 C 5.646895 5.950503 4.446131 6.115122 5.548283 20 H 5.523286 5.011850 4.712991 6.012928 3.953492 21 H 4.083837 4.779212 3.711734 5.141501 3.837286 22 C 6.129661 5.382327 4.053966 5.474822 5.945930 23 H 5.161140 3.472717 2.933242 3.796367 4.708898 24 C 6.611264 6.230362 4.926964 6.500591 6.209877 25 H 6.363153 6.843192 5.435856 7.101266 6.123345 26 H 5.226485 6.121793 4.068684 5.827003 5.934308 27 H 7.050585 5.821806 4.857373 6.084996 6.549932 28 H 6.039066 5.787061 3.895780 5.378500 6.559449 29 H 7.400208 7.259606 5.698860 7.326584 7.292029 30 H 7.230418 6.393835 5.607018 7.057451 6.178211 16 17 18 19 20 16 C 0.000000 17 C 1.508186 0.000000 18 C 1.349504 2.500014 0.000000 19 C 2.535171 1.535921 2.855226 0.000000 20 H 2.139108 1.109540 3.110190 2.177805 0.000000 21 H 2.155266 1.109451 3.312011 2.170540 1.775978 22 C 2.515349 2.986969 1.497379 2.522456 3.568917 23 H 2.127772 3.498983 1.089882 3.937280 4.048438 24 C 2.884267 2.529099 2.526343 1.533266 2.907537 25 H 3.474063 2.176388 3.910711 1.105032 2.431343 26 H 2.916868 2.173947 3.132092 1.107184 3.077730 27 H 3.316248 3.901199 2.144501 3.472366 4.285391 28 H 3.133854 3.589240 2.130847 2.917138 4.370151 29 H 3.935701 3.491083 3.463410 2.179601 3.874323 30 H 3.171853 2.782192 2.922559 2.172972 2.724979 21 22 23 24 25 21 H 0.000000 22 C 3.909428 0.000000 23 H 4.217403 2.191326 0.000000 24 C 3.476284 1.536030 3.491737 0.000000 25 H 2.570246 3.485962 4.999369 2.178722 0.000000 26 H 2.419796 2.774266 4.123228 2.171837 1.770453 27 H 4.899146 1.108839 2.444994 2.176041 4.321677 28 H 4.318764 1.110846 2.611057 2.179829 3.881692 29 H 4.321252 2.179569 4.341053 1.104671 2.498485 30 H 3.829180 2.174157 3.819873 1.107131 2.519865 26 27 28 29 30 26 H 0.000000 27 H 3.826865 0.000000 28 H 2.735656 1.770560 0.000000 29 H 2.518924 2.590181 2.427463 0.000000 30 H 3.088260 2.419888 3.076678 1.770201 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865791 -0.102613 0.995009 2 6 0 2.355370 1.219043 0.348538 3 6 0 1.692108 1.111162 -1.078345 4 6 0 0.844675 -0.113530 -0.887641 5 6 0 1.693104 -1.183672 -0.706121 6 6 0 2.009260 -1.404816 0.730421 7 1 0 1.135641 2.027269 -1.323104 8 1 0 1.606944 1.671019 1.027824 9 1 0 3.198165 1.927910 0.283620 10 1 0 3.892015 -0.297044 0.634230 11 1 0 2.933657 0.044091 2.086387 12 1 0 2.476683 -1.417633 -1.418621 13 1 0 1.123632 -1.428710 1.388053 14 1 0 2.599814 -2.308378 0.939047 15 1 0 2.464056 0.991314 -1.857649 16 6 0 -0.534585 -0.063117 -0.413512 17 6 0 -1.121192 1.276513 -0.044854 18 6 0 -1.267221 -1.196054 -0.384204 19 6 0 -2.436518 1.154275 0.738746 20 1 0 -1.290996 1.857459 -0.974772 21 1 0 -0.390783 1.856324 0.556147 22 6 0 -2.699117 -1.257902 0.049378 23 1 0 -0.834077 -2.153733 -0.672438 24 6 0 -3.368419 0.124048 0.089827 25 1 0 -2.934223 2.139277 0.794920 26 1 0 -2.220618 0.854827 1.782573 27 1 0 -3.268227 -1.928487 -0.625865 28 1 0 -2.746169 -1.729178 1.054199 29 1 0 -4.324028 0.068709 0.641231 30 1 0 -3.621030 0.444948 -0.939227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8411381 0.6069734 0.5381272 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 412.2509752416 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000377 0.000035 0.000045 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659545750360E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 -0.000053840 -0.000017156 0.000017957 2 6 0.000081633 0.000031964 0.000035998 3 6 0.000010996 -0.000047777 0.000031257 4 6 0.000193559 -0.000048896 -0.000017926 5 6 -0.000097887 0.000068551 -0.000024698 6 6 -0.000030696 -0.000108236 -0.000072494 7 1 -0.000053097 -0.000015672 0.000000254 8 1 -0.000039339 -0.000008269 -0.000030108 9 1 -0.000010515 0.000040962 0.000023312 10 1 0.000013437 -0.000013937 0.000002997 11 1 0.000013892 0.000020506 0.000013201 12 1 -0.000022376 -0.000007841 0.000025271 13 1 -0.000014244 -0.000010715 0.000014843 14 1 -0.000039645 0.000004166 0.000008974 15 1 -0.000000475 0.000035292 -0.000025350 16 6 0.000228573 0.000036450 -0.000258139 17 6 -0.000086851 -0.000178750 -0.000106344 18 6 -0.000128089 -0.000064661 0.000297127 19 6 0.000004711 -0.000060776 0.000013061 20 1 -0.000035915 0.000086931 -0.000030742 21 1 0.000074526 0.000102233 0.000099156 22 6 -0.000019208 0.000139444 0.000015582 23 1 0.000016264 0.000097163 -0.000006834 24 6 0.000046869 0.000056047 0.000027755 25 1 0.000001371 -0.000030048 0.000007905 26 1 -0.000017447 0.000001791 -0.000000781 27 1 0.000005117 -0.000081161 -0.000008006 28 1 -0.000041633 -0.000035194 -0.000048098 29 1 0.000019046 0.000025098 0.000002263 30 1 -0.000018736 -0.000017509 -0.000007393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297127 RMS 0.000072534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275025 RMS 0.000036691 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 7 8 9 10 11 DE= -5.66D-06 DEPred=-4.55D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 2.6049D+00 9.1723D-02 Trust test= 1.24D+00 RLast= 3.06D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00274 0.00489 0.00506 0.00615 Eigenvalues --- 0.00985 0.01270 0.01504 0.01674 0.01845 Eigenvalues --- 0.02518 0.02790 0.03001 0.03275 0.03830 Eigenvalues --- 0.04094 0.04375 0.04891 0.05041 0.05158 Eigenvalues --- 0.05275 0.05365 0.05531 0.05798 0.06023 Eigenvalues --- 0.06467 0.06530 0.06896 0.07092 0.07330 Eigenvalues --- 0.07457 0.07984 0.08115 0.08188 0.09112 Eigenvalues --- 0.09152 0.09391 0.09468 0.09691 0.10427 Eigenvalues --- 0.11494 0.12227 0.12462 0.13274 0.14839 Eigenvalues --- 0.15915 0.16842 0.18636 0.18873 0.21633 Eigenvalues --- 0.22224 0.22968 0.25304 0.27352 0.27595 Eigenvalues --- 0.28480 0.28939 0.29685 0.29868 0.30109 Eigenvalues --- 0.30225 0.30575 0.30901 0.31148 0.31263 Eigenvalues --- 0.31354 0.31378 0.31384 0.31386 0.31389 Eigenvalues --- 0.31412 0.31429 0.31451 0.31460 0.31462 Eigenvalues --- 0.31465 0.31467 0.31548 0.32337 0.32708 Eigenvalues --- 0.38823 0.40885 0.49096 0.65321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.70406833D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32225 -0.26525 -0.06836 -0.01480 0.02615 Iteration 1 RMS(Cart)= 0.00243552 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94290 0.00005 0.00021 0.00002 0.00024 2.94314 R2 2.98755 -0.00003 0.00004 -0.00021 -0.00017 2.98738 R3 2.08821 -0.00001 0.00015 -0.00014 0.00001 2.08822 R4 2.08490 -0.00002 -0.00007 -0.00005 -0.00012 2.08479 R5 2.98047 -0.00003 0.00021 -0.00033 -0.00012 2.98035 R6 2.09227 -0.00004 0.00002 -0.00020 -0.00018 2.09209 R7 2.08471 -0.00003 -0.00009 -0.00009 -0.00017 2.08454 R8 2.83735 -0.00005 0.00009 -0.00036 -0.00028 2.83707 R9 2.07768 -0.00005 0.00002 -0.00021 -0.00020 2.07748 R10 2.08520 0.00004 -0.00012 0.00019 0.00008 2.08528 R11 2.60343 0.00019 -0.00009 0.00040 0.00030 2.60373 R12 2.75777 0.00001 -0.00017 -0.00016 -0.00033 2.75744 R13 2.81088 0.00011 0.00000 0.00025 0.00025 2.81112 R14 2.04963 -0.00001 -0.00036 0.00006 -0.00030 2.04933 R15 2.08504 0.00001 -0.00002 0.00002 -0.00001 2.08503 R16 2.07759 0.00004 0.00005 0.00011 0.00016 2.07775 R17 2.85006 -0.00004 0.00001 -0.00011 -0.00011 2.84995 R18 2.55019 0.00028 0.00004 0.00053 0.00056 2.55076 R19 2.90247 0.00006 -0.00008 0.00024 0.00016 2.90263 R20 2.09673 0.00005 0.00019 0.00014 0.00032 2.09705 R21 2.09656 -0.00014 -0.00015 -0.00042 -0.00058 2.09598 R22 2.82964 -0.00006 0.00014 -0.00032 -0.00018 2.82946 R23 2.05958 0.00002 -0.00029 0.00017 -0.00012 2.05946 R24 2.89745 0.00007 0.00003 0.00021 0.00024 2.89769 R25 2.08821 0.00001 0.00012 0.00002 0.00013 2.08834 R26 2.09227 0.00001 -0.00021 0.00008 -0.00013 2.09214 R27 2.90268 0.00003 -0.00003 0.00014 0.00010 2.90278 R28 2.09540 -0.00007 -0.00008 -0.00025 -0.00033 2.09507 R29 2.09920 0.00002 0.00029 -0.00001 0.00028 2.09947 R30 2.08753 0.00000 0.00012 -0.00002 0.00009 2.08762 R31 2.09218 -0.00002 -0.00013 -0.00005 -0.00018 2.09200 A1 2.03980 0.00002 -0.00008 0.00041 0.00036 2.04016 A2 1.89460 -0.00001 -0.00008 -0.00008 -0.00017 1.89443 A3 1.89436 0.00000 -0.00002 -0.00029 -0.00033 1.89404 A4 1.87924 0.00000 -0.00004 0.00010 0.00005 1.87929 A5 1.88432 0.00000 0.00009 -0.00025 -0.00017 1.88414 A6 1.86422 0.00001 0.00015 0.00010 0.00026 1.86448 A7 2.04355 0.00004 0.00005 0.00047 0.00056 2.04411 A8 1.88948 -0.00002 -0.00014 -0.00010 -0.00025 1.88923 A9 1.89585 -0.00001 -0.00006 -0.00025 -0.00033 1.89553 A10 1.87413 0.00001 -0.00010 0.00034 0.00024 1.87437 A11 1.88808 -0.00003 0.00010 -0.00056 -0.00048 1.88760 A12 1.86525 0.00001 0.00017 0.00009 0.00026 1.86551 A13 1.74999 0.00001 -0.00012 0.00028 0.00018 1.75017 A14 1.93612 0.00001 0.00025 -0.00038 -0.00014 1.93598 A15 1.93069 -0.00001 -0.00008 0.00019 0.00010 1.93079 A16 2.00673 -0.00001 0.00034 -0.00020 0.00013 2.00686 A17 1.97791 0.00001 -0.00015 0.00013 -0.00003 1.97788 A18 1.86226 0.00000 -0.00022 -0.00001 -0.00022 1.86204 A19 1.87836 -0.00002 -0.00018 0.00023 0.00006 1.87842 A20 2.14900 0.00003 0.00017 -0.00003 0.00014 2.14913 A21 2.17253 0.00000 0.00024 -0.00018 0.00006 2.17259 A22 1.95372 0.00002 -0.00032 0.00051 0.00020 1.95392 A23 2.12459 0.00001 0.00051 -0.00011 0.00041 2.12500 A24 2.03622 -0.00003 -0.00004 -0.00042 -0.00045 2.03577 A25 1.72574 -0.00003 -0.00008 0.00030 0.00024 1.72598 A26 1.93153 0.00000 0.00013 -0.00001 0.00012 1.93165 A27 1.93283 0.00003 -0.00006 0.00009 0.00002 1.93285 A28 1.99133 0.00001 0.00016 -0.00006 0.00009 1.99142 A29 2.00383 0.00001 0.00009 -0.00016 -0.00008 2.00376 A30 1.87576 -0.00001 -0.00021 -0.00012 -0.00033 1.87543 A31 2.06884 0.00006 0.00023 0.00022 0.00045 2.06929 A32 2.08421 -0.00003 0.00004 -0.00019 -0.00015 2.08406 A33 2.12849 -0.00003 -0.00034 0.00001 -0.00033 2.12816 A34 1.96828 0.00000 0.00014 -0.00018 -0.00004 1.96824 A35 1.89624 -0.00006 -0.00074 -0.00076 -0.00150 1.89474 A36 1.91830 0.00006 0.00078 0.00072 0.00149 1.91980 A37 1.91580 0.00005 -0.00010 0.00022 0.00012 1.91592 A38 1.90606 -0.00004 -0.00022 0.00004 -0.00018 1.90588 A39 1.85577 0.00000 0.00014 -0.00003 0.00012 1.85589 A40 2.16532 0.00001 -0.00012 0.00000 -0.00012 2.16521 A41 2.11319 0.00000 0.00014 0.00002 0.00016 2.11335 A42 2.00460 -0.00001 -0.00002 -0.00002 -0.00004 2.00456 A43 1.93697 0.00002 -0.00016 -0.00017 -0.00032 1.93665 A44 1.91846 0.00000 -0.00013 0.00015 0.00001 1.91848 A45 1.91295 -0.00001 0.00017 -0.00005 0.00012 1.91307 A46 1.92485 -0.00002 0.00002 0.00011 0.00013 1.92498 A47 1.91325 0.00001 0.00004 0.00000 0.00003 1.91329 A48 1.85562 0.00000 0.00008 -0.00004 0.00004 1.85566 A49 1.96833 0.00000 0.00009 -0.00017 -0.00008 1.96825 A50 1.91713 0.00002 0.00044 0.00029 0.00073 1.91786 A51 1.89647 -0.00005 -0.00045 -0.00065 -0.00110 1.89537 A52 1.91399 -0.00001 0.00003 0.00032 0.00035 1.91434 A53 1.91709 0.00004 -0.00028 0.00017 -0.00011 1.91699 A54 1.84682 0.00000 0.00017 0.00005 0.00022 1.84703 A55 1.92925 0.00002 -0.00034 -0.00023 -0.00057 1.92868 A56 1.92642 -0.00001 0.00008 0.00009 0.00017 1.92659 A57 1.91485 0.00000 0.00006 0.00007 0.00012 1.91497 A58 1.92305 0.00000 -0.00008 0.00014 0.00006 1.92310 A59 1.91316 -0.00001 0.00020 0.00000 0.00019 1.91335 A60 1.85573 0.00000 0.00011 -0.00005 0.00006 1.85579 D1 -0.63069 -0.00001 0.00057 0.00173 0.00230 -0.62838 D2 1.48934 0.00002 0.00037 0.00243 0.00281 1.49215 D3 -2.77447 0.00001 0.00046 0.00235 0.00281 -2.77166 D4 1.49758 -0.00001 0.00040 0.00209 0.00249 1.50007 D5 -2.66558 0.00002 0.00020 0.00279 0.00300 -2.66258 D6 -0.64621 0.00002 0.00029 0.00271 0.00300 -0.64321 D7 -2.76551 -0.00001 0.00053 0.00201 0.00254 -2.76297 D8 -0.64548 0.00002 0.00033 0.00271 0.00304 -0.64243 D9 1.37389 0.00001 0.00042 0.00263 0.00304 1.37694 D10 0.71324 -0.00001 -0.00013 -0.00165 -0.00177 0.71146 D11 -1.38178 -0.00001 -0.00032 -0.00173 -0.00205 -1.38383 D12 2.82307 -0.00001 -0.00009 -0.00164 -0.00173 2.82134 D13 -1.42302 0.00000 0.00006 -0.00191 -0.00185 -1.42486 D14 2.76515 0.00000 -0.00013 -0.00199 -0.00212 2.76303 D15 0.68682 0.00000 0.00010 -0.00190 -0.00180 0.68502 D16 2.85327 -0.00001 -0.00014 -0.00195 -0.00209 2.85118 D17 0.75825 0.00000 -0.00033 -0.00203 -0.00236 0.75588 D18 -1.32008 -0.00001 -0.00011 -0.00194 -0.00204 -1.32213 D19 0.74979 0.00002 -0.00043 -0.00098 -0.00140 0.74838 D20 2.87768 0.00002 0.00001 -0.00122 -0.00121 2.87647 D21 -1.34242 0.00001 -0.00016 -0.00135 -0.00151 -1.34393 D22 -1.37823 0.00001 -0.00020 -0.00144 -0.00165 -1.37988 D23 0.74967 0.00000 0.00023 -0.00169 -0.00146 0.74821 D24 2.81275 0.00000 0.00007 -0.00182 -0.00176 2.81099 D25 2.89756 0.00001 -0.00040 -0.00144 -0.00183 2.89573 D26 -1.25773 0.00000 0.00004 -0.00168 -0.00164 -1.25937 D27 0.80536 0.00000 -0.00013 -0.00181 -0.00194 0.80341 D28 -1.15476 0.00003 -0.00012 0.00055 0.00042 -1.15433 D29 1.57535 0.00003 0.00047 0.00054 0.00101 1.57636 D30 3.05139 0.00002 -0.00050 0.00092 0.00041 3.05180 D31 -0.50169 0.00002 0.00009 0.00091 0.00100 -0.50069 D32 0.90291 0.00003 -0.00035 0.00099 0.00063 0.90355 D33 -2.65016 0.00002 0.00024 0.00098 0.00122 -2.64894 D34 1.58308 -0.00002 0.00068 -0.00063 0.00006 1.58314 D35 -0.94554 -0.00001 0.00046 -0.00048 -0.00002 -0.94556 D36 -1.14009 -0.00003 0.00010 -0.00066 -0.00056 -1.14066 D37 2.61448 -0.00001 -0.00012 -0.00052 -0.00064 2.61383 D38 -0.04375 0.00000 0.00268 -0.00086 0.00183 -0.04192 D39 3.03733 0.00001 0.00147 -0.00006 0.00141 3.03874 D40 2.61712 -0.00001 0.00328 -0.00076 0.00252 2.61964 D41 -0.58499 0.00000 0.00207 0.00003 0.00210 -0.58289 D42 -1.18863 0.00002 -0.00046 0.00113 0.00067 -1.18797 D43 0.86150 0.00001 -0.00029 0.00127 0.00098 0.86248 D44 3.03771 0.00000 -0.00037 0.00091 0.00053 3.03824 D45 1.37351 0.00002 -0.00004 0.00109 0.00105 1.37457 D46 -2.85954 0.00001 0.00013 0.00123 0.00136 -2.85817 D47 -0.68333 0.00000 0.00005 0.00087 0.00092 -0.68241 D48 -2.90500 0.00002 0.00097 0.00101 0.00198 -2.90301 D49 1.25022 0.00000 0.00153 0.00139 0.00291 1.25313 D50 -0.77372 0.00000 0.00135 0.00145 0.00280 -0.77092 D51 0.29873 0.00001 0.00220 0.00020 0.00240 0.30113 D52 -1.82925 -0.00002 0.00276 0.00058 0.00334 -1.82591 D53 2.43000 -0.00001 0.00258 0.00065 0.00322 2.43322 D54 -3.11398 -0.00003 -0.00179 -0.00123 -0.00301 -3.11699 D55 0.04136 -0.00006 -0.00187 -0.00208 -0.00394 0.03742 D56 -0.03505 -0.00002 -0.00302 -0.00040 -0.00342 -0.03847 D57 3.12029 -0.00004 -0.00310 -0.00125 -0.00435 3.11594 D58 -0.79566 0.00001 -0.00094 -0.00035 -0.00129 -0.79694 D59 -2.92967 0.00001 -0.00076 -0.00049 -0.00125 -2.93092 D60 1.32006 0.00002 -0.00088 -0.00050 -0.00138 1.31869 D61 1.32124 -0.00004 -0.00186 -0.00129 -0.00315 1.31809 D62 -0.81277 -0.00003 -0.00169 -0.00143 -0.00311 -0.81588 D63 -2.84622 -0.00003 -0.00180 -0.00144 -0.00324 -2.84946 D64 -2.93381 -0.00004 -0.00187 -0.00117 -0.00304 -2.93685 D65 1.21537 -0.00003 -0.00170 -0.00131 -0.00300 1.21236 D66 -0.81809 -0.00003 -0.00181 -0.00132 -0.00313 -0.82122 D67 0.27543 0.00001 0.00234 0.00070 0.00304 0.27848 D68 2.41610 0.00001 0.00276 0.00121 0.00397 2.42007 D69 -1.85437 -0.00001 0.00295 0.00106 0.00401 -1.85036 D70 -2.87914 0.00003 0.00242 0.00150 0.00392 -2.87521 D71 -0.73847 0.00003 0.00284 0.00201 0.00485 -0.73362 D72 1.27425 0.00002 0.00303 0.00186 0.00489 1.27914 D73 1.04268 0.00000 0.00019 0.00072 0.00091 1.04359 D74 -3.10855 0.00001 -0.00009 0.00080 0.00071 -3.10784 D75 -1.06919 0.00000 0.00013 0.00083 0.00095 -1.06824 D76 -3.11021 0.00000 -0.00007 0.00087 0.00080 -3.10941 D77 -0.97825 0.00001 -0.00035 0.00096 0.00061 -0.97765 D78 1.06111 0.00001 -0.00014 0.00098 0.00085 1.06195 D79 -1.07287 0.00000 0.00006 0.00089 0.00095 -1.07192 D80 1.05909 0.00001 -0.00022 0.00097 0.00075 1.05984 D81 3.09845 0.00000 -0.00001 0.00100 0.00099 3.09944 D82 -0.76604 0.00001 -0.00089 -0.00081 -0.00170 -0.76774 D83 -2.89997 0.00000 -0.00071 -0.00086 -0.00157 -2.90154 D84 1.34683 0.00001 -0.00090 -0.00088 -0.00179 1.34504 D85 -2.90846 -0.00001 -0.00154 -0.00130 -0.00284 -2.91130 D86 1.24079 -0.00002 -0.00136 -0.00135 -0.00271 1.23808 D87 -0.79559 -0.00001 -0.00155 -0.00137 -0.00292 -0.79851 D88 1.35210 -0.00003 -0.00160 -0.00165 -0.00324 1.34886 D89 -0.78183 -0.00003 -0.00141 -0.00170 -0.00311 -0.78494 D90 -2.81821 -0.00002 -0.00161 -0.00171 -0.00333 -2.82154 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.010659 0.001800 NO RMS Displacement 0.002435 0.001200 NO Predicted change in Energy=-1.498315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.788876 -1.487721 0.091324 2 6 0 -4.320067 -1.101531 -0.253762 3 6 0 -3.908363 0.408090 -0.056551 4 6 0 -4.566172 0.695053 1.262116 5 6 0 -5.929054 0.623164 1.072880 6 6 0 -6.453239 -0.746944 1.319724 7 1 0 -2.814852 0.521039 -0.064294 8 1 0 -3.644120 -1.713631 0.373989 9 1 0 -4.120721 -1.377854 -1.302911 10 1 0 -6.419767 -1.298271 -0.795917 11 1 0 -5.829366 -2.572844 0.286171 12 1 0 -6.430411 1.205007 0.307279 13 1 0 -6.117733 -1.192985 2.271493 14 1 0 -7.548507 -0.835565 1.281974 15 1 0 -4.296797 1.028048 -0.882652 16 6 0 -3.898977 0.501136 2.545253 17 6 0 -2.500660 -0.063756 2.552755 18 6 0 -4.516007 0.894975 3.679331 19 6 0 -2.052817 -0.523915 3.948105 20 1 0 -1.804348 0.711771 2.171748 21 1 0 -2.432683 -0.917438 1.847906 22 6 0 -3.915996 0.774039 5.045796 23 1 0 -5.517831 1.323315 3.655244 24 6 0 -2.400437 0.526352 5.009892 25 1 0 -0.965895 -0.723544 3.947903 26 1 0 -2.545293 -1.483238 4.198841 27 1 0 -4.131067 1.688617 5.634373 28 1 0 -4.421242 -0.057349 5.582291 29 1 0 -2.043605 0.201595 6.003678 30 1 0 -1.874049 1.473795 4.784510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557442 0.000000 3 C 2.674378 1.577133 0.000000 4 C 2.762293 2.363508 1.501314 0.000000 5 C 2.332154 2.706176 2.324879 1.377834 0.000000 6 C 1.580853 2.674325 3.115226 2.375647 1.487581 7 H 3.592235 2.221329 1.099356 2.203807 3.316903 8 H 2.175067 1.107088 2.181029 2.727766 3.342153 9 H 2.176856 1.103090 2.188174 3.327872 3.594235 10 H 1.105039 2.177471 3.124977 3.412427 2.724907 11 H 1.103221 2.175839 3.562819 3.636933 3.292920 12 H 2.776507 3.176230 2.669865 2.155727 1.084457 13 H 2.224445 3.101110 3.586718 2.644025 2.184186 14 H 2.222444 3.584975 4.072957 3.352239 2.189575 15 H 3.082860 2.220619 1.103482 2.187117 2.579205 16 C 3.680902 3.252744 2.603484 1.459176 2.510774 17 C 4.347262 3.501965 3.002123 2.551055 3.796811 18 C 4.491239 4.415161 3.816163 2.425986 2.977275 19 C 5.455439 4.809340 4.510981 3.875225 4.960637 20 H 5.004237 3.937004 3.079678 2.907813 4.269491 21 H 3.830775 2.830745 2.749839 2.737710 3.898555 22 C 5.759343 5.636165 5.115459 3.839948 4.456369 23 H 4.547188 4.753403 4.147945 2.650930 2.707013 24 C 6.303199 5.834470 5.287406 4.331823 5.287776 25 H 6.222404 5.389558 5.096505 4.710399 5.891717 26 H 5.233789 4.808451 4.852158 4.177709 5.065412 27 H 6.600216 6.518495 5.837461 4.504788 5.017485 28 H 5.836704 5.929593 5.681217 4.387599 4.803268 29 H 7.199777 6.784982 6.344000 5.393446 6.291836 30 H 6.791351 6.164373 5.358174 4.501247 5.562628 6 7 8 9 10 6 C 0.000000 7 H 4.094037 0.000000 8 H 3.117700 2.423535 0.000000 9 H 3.566077 2.616345 1.775357 0.000000 10 H 2.186554 4.103727 3.040629 2.355629 0.000000 11 H 2.188918 4.333847 2.349737 2.621574 1.773140 12 H 2.199018 3.698398 4.035631 3.820805 2.735608 13 H 1.103350 4.393495 3.160753 4.098610 3.084042 14 H 1.099496 5.104929 4.103618 4.327289 2.409519 15 H 3.556866 1.767181 3.085764 2.448669 3.150601 16 C 3.095784 2.825855 3.111998 4.288140 4.555839 17 C 4.196427 2.699935 2.962534 4.383790 5.300664 18 C 3.466483 4.128980 4.300034 5.490422 5.335023 19 C 5.130482 4.215681 4.089251 5.707768 6.494276 20 H 4.946310 2.461174 3.535430 4.669622 5.843748 21 H 4.058684 2.423175 2.067349 3.604040 4.799133 22 C 4.757584 5.233502 5.299829 6.706611 6.684979 23 H 3.258161 4.667409 4.847728 5.816488 5.243952 24 C 5.627062 5.091083 5.296778 6.814460 7.293263 25 H 6.084309 4.589701 4.574496 6.160528 7.251129 26 H 4.909530 4.718485 3.986225 5.723841 6.324031 27 H 5.471804 5.964098 6.283633 7.584804 7.450388 28 H 4.772215 5.899063 5.520290 7.017127 6.798201 29 H 6.502617 6.125125 6.158176 7.758565 8.224044 30 H 6.156737 5.030283 5.722370 7.087745 7.712916 11 12 13 14 15 11 H 0.000000 12 H 3.825423 0.000000 13 H 2.434887 3.115489 0.000000 14 H 2.639169 2.522717 1.775953 0.000000 15 H 4.084279 2.449400 4.265844 4.328080 0.000000 16 C 4.275420 3.451395 2.804972 4.086773 3.490907 17 C 4.744809 4.700518 3.799669 5.262256 4.027427 18 C 5.026352 3.889961 2.984478 4.235344 4.569185 19 C 5.645370 5.950472 4.447721 6.116207 5.547995 20 H 5.526741 5.011984 4.716284 6.015090 3.954958 21 H 4.088624 4.781228 3.719536 5.147683 3.836116 22 C 6.125083 5.381595 4.051368 5.472871 5.946093 23 H 5.160210 3.472128 2.933669 3.796948 4.708568 24 C 6.608791 6.230236 4.926788 6.500370 6.210471 25 H 6.362511 6.843566 5.438029 7.102852 6.123499 26 H 5.223157 6.120871 4.069551 5.827499 5.932613 27 H 7.046101 5.822267 4.853806 6.082250 6.552513 28 H 6.029878 5.784122 3.889619 5.373838 6.556605 29 H 7.397256 7.259468 5.698472 7.326264 7.292561 30 H 7.228754 6.393613 5.606766 7.056938 6.179411 16 17 18 19 20 16 C 0.000000 17 C 1.508128 0.000000 18 C 1.349802 2.499992 0.000000 19 C 2.535158 1.536004 2.855309 0.000000 20 H 2.138070 1.109711 3.107968 2.178096 0.000000 21 H 2.156076 1.109147 3.313487 2.170252 1.775950 22 C 2.515448 2.986692 1.497286 2.522111 3.566944 23 H 2.128085 3.498967 1.089820 3.937556 4.045331 24 C 2.884563 2.528990 2.526245 1.533392 2.905988 25 H 3.474225 2.176525 3.910886 1.105103 2.432665 26 H 2.916257 2.174056 3.132012 1.107115 3.078339 27 H 3.317625 3.901975 2.144816 3.472451 4.284580 28 H 3.131815 3.587028 2.130061 2.915079 4.367092 29 H 3.936094 3.491158 3.463545 2.179869 3.873140 30 H 3.171856 2.781624 2.921711 2.173102 2.722511 21 22 23 24 25 21 H 0.000000 22 C 3.909963 0.000000 23 H 4.219667 2.191167 0.000000 24 C 3.476165 1.536085 3.491184 0.000000 25 H 2.568862 3.485860 4.999540 2.178984 0.000000 26 H 2.420683 2.773348 4.124102 2.171921 1.770481 27 H 4.900343 1.108662 2.444077 2.176216 4.322154 28 H 4.317379 1.110993 2.611944 2.179909 3.880009 29 H 4.321349 2.179697 4.340927 1.104721 2.498710 30 H 3.828016 2.174276 3.817726 1.107036 2.520506 26 27 28 29 30 26 H 0.000000 27 H 3.825715 0.000000 28 H 2.732450 1.770681 0.000000 29 H 2.519483 2.589424 2.428534 0.000000 30 H 3.088304 2.421270 3.077182 1.770202 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865104 -0.104584 0.996010 2 6 0 2.356142 1.218356 0.350709 3 6 0 1.692405 1.113381 -1.076099 4 6 0 0.844807 -0.111385 -0.887767 5 6 0 1.693055 -1.182190 -0.708104 6 6 0 2.009123 -1.406363 0.728122 7 1 0 1.136278 2.030113 -1.318807 8 1 0 1.608862 1.670678 1.030873 9 1 0 3.200054 1.925762 0.285935 10 1 0 3.891993 -0.298446 0.636805 11 1 0 2.930705 0.040593 2.087668 12 1 0 2.476658 -1.415343 -1.420601 13 1 0 1.123450 -1.432368 1.385608 14 1 0 2.599939 -2.310304 0.934807 15 1 0 2.464022 0.995013 -1.856014 16 6 0 -0.534575 -0.061737 -0.414445 17 6 0 -1.122762 1.277244 -0.046182 18 6 0 -1.266701 -1.195378 -0.385866 19 6 0 -2.437053 1.153566 0.739091 20 1 0 -1.294859 1.855633 -0.977475 21 1 0 -0.393497 1.860068 0.552730 22 6 0 -2.697624 -1.258661 0.050392 23 1 0 -0.834028 -2.152157 -0.677544 24 6 0 -3.368593 0.122549 0.090611 25 1 0 -2.935630 2.138153 0.796198 26 1 0 -2.219708 0.853902 1.782482 27 1 0 -3.267463 -1.931198 -0.621998 28 1 0 -2.740899 -1.728223 1.056347 29 1 0 -4.323955 0.066326 0.642455 30 1 0 -3.621882 0.443014 -0.938309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8405683 0.6069865 0.5381054 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 412.2385853322 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000513 0.000009 -0.000070 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659529422535E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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 -0.000017296 0.000045179 0.000002671 2 6 0.000023158 0.000017321 0.000033509 3 6 -0.000038983 -0.000027677 -0.000015334 4 6 0.000039997 0.000020099 -0.000027504 5 6 -0.000019164 -0.000077379 0.000063963 6 6 -0.000006639 -0.000018727 -0.000030371 7 1 0.000007469 -0.000003972 0.000010592 8 1 -0.000017484 -0.000005710 -0.000023202 9 1 0.000016501 -0.000008502 -0.000025904 10 1 0.000010624 -0.000016512 0.000017027 11 1 -0.000005617 -0.000019111 0.000000520 12 1 -0.000004715 0.000042910 -0.000042541 13 1 0.000011259 -0.000001156 0.000005570 14 1 -0.000001819 0.000018863 -0.000001408 15 1 -0.000012273 0.000019137 -0.000022167 16 6 -0.000000251 0.000029601 0.000059871 17 6 -0.000017117 -0.000062368 -0.000023171 18 6 0.000043986 -0.000024113 -0.000010871 19 6 0.000053909 0.000038465 0.000014402 20 1 0.000011781 0.000007558 -0.000013706 21 1 0.000013215 0.000052459 0.000031477 22 6 0.000007664 0.000018267 0.000035359 23 1 -0.000034530 0.000011570 -0.000026831 24 6 -0.000000467 -0.000037024 0.000021876 25 1 -0.000041672 -0.000012896 0.000010692 26 1 -0.000024076 -0.000018531 -0.000005268 27 1 0.000006932 -0.000033420 0.000002444 28 1 -0.000002778 0.000007972 0.000000944 29 1 0.000007816 0.000027681 -0.000033248 30 1 -0.000009428 0.000010018 -0.000009389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077379 RMS 0.000026325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059570 RMS 0.000014132 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.63D-06 DEPred=-1.50D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 2.6049D+00 6.7567D-02 Trust test= 1.09D+00 RLast= 2.25D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00258 0.00448 0.00493 0.00622 Eigenvalues --- 0.01037 0.01272 0.01505 0.01673 0.01822 Eigenvalues --- 0.02520 0.02794 0.03004 0.03277 0.03836 Eigenvalues --- 0.04093 0.04372 0.04889 0.05042 0.05168 Eigenvalues --- 0.05280 0.05370 0.05541 0.05800 0.06040 Eigenvalues --- 0.06472 0.06541 0.06866 0.07119 0.07387 Eigenvalues --- 0.07462 0.08022 0.08111 0.08186 0.09118 Eigenvalues --- 0.09152 0.09408 0.09461 0.09698 0.10510 Eigenvalues --- 0.11418 0.12230 0.12470 0.13362 0.14819 Eigenvalues --- 0.16010 0.16857 0.18632 0.18875 0.21567 Eigenvalues --- 0.22244 0.23003 0.25128 0.27400 0.27642 Eigenvalues --- 0.28498 0.28948 0.29759 0.29887 0.30106 Eigenvalues --- 0.30234 0.30591 0.30931 0.31143 0.31273 Eigenvalues --- 0.31352 0.31380 0.31385 0.31386 0.31389 Eigenvalues --- 0.31410 0.31429 0.31453 0.31459 0.31465 Eigenvalues --- 0.31467 0.31518 0.31743 0.32512 0.32939 Eigenvalues --- 0.38958 0.41647 0.49347 0.64671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.28122316D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07454 -0.05824 -0.03873 0.00707 0.01536 Iteration 1 RMS(Cart)= 0.00105592 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94314 0.00001 -0.00005 0.00009 0.00005 2.94319 R2 2.98738 -0.00001 -0.00001 -0.00008 -0.00010 2.98728 R3 2.08822 -0.00002 0.00000 -0.00006 -0.00006 2.08816 R4 2.08479 0.00002 -0.00004 0.00009 0.00005 2.08484 R5 2.98035 0.00000 -0.00001 -0.00001 -0.00002 2.98032 R6 2.09209 -0.00002 -0.00001 -0.00007 -0.00007 2.09202 R7 2.08454 0.00003 -0.00004 0.00012 0.00008 2.08462 R8 2.83707 0.00001 0.00006 -0.00003 0.00003 2.83710 R9 2.07748 0.00001 -0.00003 0.00004 0.00001 2.07749 R10 2.08528 0.00003 0.00001 0.00009 0.00010 2.08538 R11 2.60373 0.00002 0.00005 0.00000 0.00005 2.60378 R12 2.75744 0.00005 -0.00005 0.00011 0.00006 2.75751 R13 2.81112 -0.00001 -0.00002 -0.00003 -0.00005 2.81107 R14 2.04933 0.00006 -0.00003 0.00017 0.00013 2.04946 R15 2.08503 0.00001 0.00000 0.00002 0.00002 2.08505 R16 2.07775 0.00000 0.00001 0.00001 0.00001 2.07776 R17 2.84995 0.00000 0.00003 -0.00004 -0.00001 2.84994 R18 2.55076 -0.00002 0.00010 -0.00010 0.00000 2.55075 R19 2.90263 0.00001 0.00000 0.00000 0.00001 2.90263 R20 2.09705 0.00002 0.00003 0.00007 0.00010 2.09715 R21 2.09598 -0.00006 -0.00009 -0.00017 -0.00026 2.09573 R22 2.82946 0.00003 0.00002 0.00007 0.00010 2.82956 R23 2.05946 0.00004 0.00001 0.00007 0.00008 2.05954 R24 2.89769 -0.00001 0.00002 -0.00007 -0.00006 2.89763 R25 2.08834 -0.00004 -0.00001 -0.00009 -0.00011 2.08824 R26 2.09214 0.00003 0.00000 0.00007 0.00007 2.09221 R27 2.90278 -0.00001 0.00002 -0.00007 -0.00005 2.90273 R28 2.09507 -0.00003 -0.00003 -0.00009 -0.00012 2.09495 R29 2.09947 0.00000 0.00002 0.00001 0.00003 2.09951 R30 2.08762 -0.00004 -0.00001 -0.00009 -0.00010 2.08752 R31 2.09200 0.00001 -0.00001 0.00002 0.00000 2.09200 A1 2.04016 0.00001 -0.00013 0.00010 -0.00003 2.04013 A2 1.89443 -0.00001 0.00002 0.00003 0.00005 1.89448 A3 1.89404 0.00000 0.00003 -0.00003 0.00000 1.89404 A4 1.87929 0.00000 0.00006 -0.00001 0.00005 1.87934 A5 1.88414 0.00000 0.00004 -0.00005 -0.00001 1.88413 A6 1.86448 0.00000 0.00000 -0.00006 -0.00006 1.86442 A7 2.04411 -0.00002 -0.00007 0.00008 0.00001 2.04412 A8 1.88923 0.00000 -0.00005 -0.00005 -0.00011 1.88913 A9 1.89553 0.00001 0.00006 0.00001 0.00007 1.89560 A10 1.87437 0.00002 0.00006 0.00009 0.00015 1.87453 A11 1.88760 0.00000 0.00001 -0.00005 -0.00004 1.88756 A12 1.86551 -0.00001 -0.00001 -0.00009 -0.00009 1.86541 A13 1.75017 0.00002 -0.00004 0.00023 0.00019 1.75036 A14 1.93598 0.00000 0.00001 -0.00005 -0.00005 1.93593 A15 1.93079 -0.00001 0.00001 -0.00001 0.00000 1.93079 A16 2.00686 -0.00002 0.00008 -0.00016 -0.00008 2.00678 A17 1.97788 0.00000 -0.00003 -0.00004 -0.00007 1.97781 A18 1.86204 0.00001 -0.00002 0.00003 0.00001 1.86205 A19 1.87842 -0.00003 -0.00003 -0.00007 -0.00010 1.87832 A20 2.14913 0.00005 0.00013 0.00022 0.00035 2.14948 A21 2.17259 -0.00002 0.00001 0.00001 0.00002 2.17260 A22 1.95392 0.00002 0.00006 0.00008 0.00014 1.95405 A23 2.12500 -0.00002 0.00002 -0.00029 -0.00027 2.12473 A24 2.03577 0.00000 -0.00006 0.00001 -0.00004 2.03573 A25 1.72598 -0.00001 -0.00007 0.00006 -0.00001 1.72597 A26 1.93165 0.00001 0.00005 -0.00004 0.00001 1.93166 A27 1.93285 0.00000 0.00005 0.00005 0.00010 1.93295 A28 1.99142 0.00000 -0.00003 0.00000 -0.00003 1.99139 A29 2.00376 -0.00001 0.00000 -0.00014 -0.00014 2.00361 A30 1.87543 0.00000 0.00001 0.00006 0.00007 1.87550 A31 2.06929 0.00003 0.00012 0.00004 0.00016 2.06944 A32 2.08406 -0.00002 -0.00007 -0.00004 -0.00011 2.08395 A33 2.12816 0.00000 -0.00005 0.00000 -0.00005 2.12811 A34 1.96824 -0.00001 -0.00004 -0.00012 -0.00015 1.96809 A35 1.89474 0.00000 -0.00017 0.00004 -0.00013 1.89461 A36 1.91980 0.00001 0.00025 0.00004 0.00029 1.92008 A37 1.91592 0.00000 0.00002 0.00004 0.00006 1.91598 A38 1.90588 0.00000 -0.00006 0.00009 0.00004 1.90591 A39 1.85589 -0.00001 -0.00001 -0.00009 -0.00010 1.85579 A40 2.16521 0.00001 0.00000 0.00001 0.00001 2.16522 A41 2.11335 -0.00003 -0.00003 -0.00015 -0.00018 2.11317 A42 2.00456 0.00002 0.00003 0.00014 0.00017 2.00473 A43 1.93665 0.00001 -0.00004 -0.00013 -0.00017 1.93648 A44 1.91848 0.00000 0.00004 0.00012 0.00016 1.91864 A45 1.91307 0.00000 -0.00003 -0.00008 -0.00011 1.91296 A46 1.92498 0.00000 0.00003 0.00009 0.00012 1.92510 A47 1.91329 0.00000 0.00001 0.00000 0.00001 1.91329 A48 1.85566 0.00000 -0.00001 -0.00001 -0.00001 1.85564 A49 1.96825 -0.00002 -0.00005 -0.00016 -0.00021 1.96804 A50 1.91786 0.00001 0.00011 0.00013 0.00024 1.91810 A51 1.89537 0.00000 -0.00010 0.00005 -0.00005 1.89532 A52 1.91434 0.00000 0.00005 -0.00001 0.00004 1.91438 A53 1.91699 0.00001 0.00000 0.00005 0.00005 1.91704 A54 1.84703 -0.00001 0.00000 -0.00005 -0.00006 1.84698 A55 1.92868 0.00000 -0.00009 -0.00013 -0.00022 1.92846 A56 1.92659 0.00000 0.00003 0.00011 0.00013 1.92672 A57 1.91497 0.00000 0.00002 -0.00001 0.00001 1.91498 A58 1.92310 0.00000 0.00005 0.00013 0.00019 1.92329 A59 1.91335 0.00000 0.00000 -0.00008 -0.00008 1.91327 A60 1.85579 0.00000 0.00000 -0.00002 -0.00002 1.85577 D1 -0.62838 0.00000 -0.00066 0.00073 0.00007 -0.62831 D2 1.49215 0.00001 -0.00067 0.00087 0.00020 1.49235 D3 -2.77166 0.00000 -0.00068 0.00074 0.00007 -2.77160 D4 1.50007 0.00000 -0.00066 0.00082 0.00015 1.50023 D5 -2.66258 0.00001 -0.00067 0.00095 0.00028 -2.66230 D6 -0.64321 0.00000 -0.00068 0.00082 0.00015 -0.64306 D7 -2.76297 -0.00001 -0.00064 0.00075 0.00011 -2.76286 D8 -0.64243 0.00000 -0.00065 0.00089 0.00023 -0.64220 D9 1.37694 0.00000 -0.00065 0.00076 0.00010 1.37704 D10 0.71146 -0.00001 0.00044 -0.00039 0.00005 0.71151 D11 -1.38383 0.00000 0.00049 -0.00041 0.00008 -1.38375 D12 2.82134 -0.00001 0.00042 -0.00050 -0.00008 2.82127 D13 -1.42486 0.00000 0.00046 -0.00050 -0.00003 -1.42490 D14 2.76303 0.00000 0.00051 -0.00052 0.00000 2.76302 D15 0.68502 -0.00001 0.00044 -0.00060 -0.00016 0.68486 D16 2.85118 0.00000 0.00042 -0.00040 0.00002 2.85119 D17 0.75588 0.00001 0.00047 -0.00042 0.00005 0.75593 D18 -1.32213 0.00000 0.00040 -0.00051 -0.00011 -1.32224 D19 0.74838 0.00001 0.00042 -0.00056 -0.00014 0.74824 D20 2.87647 0.00000 0.00049 -0.00064 -0.00015 2.87632 D21 -1.34393 0.00000 0.00047 -0.00064 -0.00017 -1.34410 D22 -1.37988 0.00001 0.00049 -0.00062 -0.00013 -1.38001 D23 0.74821 0.00000 0.00056 -0.00071 -0.00014 0.74807 D24 2.81099 0.00000 0.00055 -0.00070 -0.00016 2.81083 D25 2.89573 0.00001 0.00046 -0.00054 -0.00008 2.89565 D26 -1.25937 0.00000 0.00053 -0.00062 -0.00009 -1.25946 D27 0.80341 0.00000 0.00052 -0.00062 -0.00010 0.80331 D28 -1.15433 0.00001 0.00001 0.00030 0.00031 -1.15403 D29 1.57636 0.00000 0.00026 0.00066 0.00091 1.57728 D30 3.05180 0.00001 -0.00001 0.00029 0.00028 3.05208 D31 -0.50069 0.00000 0.00024 0.00065 0.00089 -0.49980 D32 0.90355 0.00001 -0.00002 0.00041 0.00039 0.90394 D33 -2.64894 0.00000 0.00023 0.00077 0.00100 -2.64794 D34 1.58314 -0.00001 -0.00013 -0.00002 -0.00014 1.58299 D35 -0.94556 -0.00001 -0.00014 0.00028 0.00013 -0.94542 D36 -1.14066 -0.00002 -0.00042 -0.00044 -0.00085 -1.14151 D37 2.61383 -0.00003 -0.00043 -0.00014 -0.00057 2.61326 D38 -0.04192 0.00000 0.00031 0.00051 0.00081 -0.04111 D39 3.03874 0.00000 0.00040 0.00036 0.00077 3.03950 D40 2.61964 0.00000 0.00059 0.00091 0.00151 2.62115 D41 -0.58289 0.00000 0.00069 0.00077 0.00147 -0.58142 D42 -1.18797 -0.00001 -0.00014 -0.00004 -0.00019 -1.18815 D43 0.86248 0.00000 -0.00014 -0.00005 -0.00019 0.86229 D44 3.03824 0.00000 -0.00016 -0.00008 -0.00024 3.03801 D45 1.37457 -0.00001 -0.00011 -0.00044 -0.00054 1.37402 D46 -2.85817 -0.00001 -0.00010 -0.00044 -0.00055 -2.85872 D47 -0.68241 -0.00001 -0.00012 -0.00047 -0.00059 -0.68300 D48 -2.90301 0.00000 0.00025 -0.00002 0.00023 -2.90279 D49 1.25313 0.00000 0.00036 -0.00002 0.00034 1.25347 D50 -0.77092 0.00000 0.00033 0.00005 0.00038 -0.77055 D51 0.30113 0.00000 0.00015 0.00013 0.00027 0.30141 D52 -1.82591 0.00000 0.00026 0.00013 0.00039 -1.82552 D53 2.43322 0.00000 0.00023 0.00019 0.00042 2.43365 D54 -3.11699 0.00000 -0.00031 0.00005 -0.00026 -3.11725 D55 0.03742 0.00000 -0.00057 0.00012 -0.00046 0.03696 D56 -0.03847 0.00000 -0.00020 -0.00009 -0.00030 -0.03877 D57 3.11594 0.00000 -0.00047 -0.00003 -0.00050 3.11545 D58 -0.79694 0.00000 -0.00018 -0.00034 -0.00052 -0.79746 D59 -2.93092 0.00000 -0.00022 -0.00045 -0.00067 -2.93159 D60 1.31869 0.00000 -0.00022 -0.00047 -0.00069 1.31800 D61 1.31809 0.00000 -0.00040 -0.00034 -0.00074 1.31736 D62 -0.81588 0.00000 -0.00044 -0.00045 -0.00089 -0.81678 D63 -2.84946 0.00000 -0.00044 -0.00047 -0.00091 -2.85037 D64 -2.93685 -0.00001 -0.00043 -0.00037 -0.00081 -2.93765 D65 1.21236 -0.00001 -0.00047 -0.00049 -0.00096 1.21140 D66 -0.82122 0.00000 -0.00047 -0.00051 -0.00098 -0.82219 D67 0.27848 0.00000 0.00026 0.00024 0.00050 0.27898 D68 2.42007 0.00000 0.00037 0.00021 0.00058 2.42064 D69 -1.85036 0.00000 0.00037 0.00024 0.00061 -1.84975 D70 -2.87521 0.00000 0.00051 0.00018 0.00069 -2.87452 D71 -0.73362 0.00000 0.00062 0.00015 0.00076 -0.73286 D72 1.27914 0.00000 0.00062 0.00018 0.00080 1.27993 D73 1.04359 0.00001 0.00025 0.00054 0.00079 1.04438 D74 -3.10784 0.00001 0.00027 0.00070 0.00097 -3.10687 D75 -1.06824 0.00001 0.00029 0.00073 0.00103 -1.06721 D76 -3.10941 0.00001 0.00029 0.00067 0.00097 -3.10844 D77 -0.97765 0.00001 0.00032 0.00083 0.00115 -0.97650 D78 1.06195 0.00001 0.00034 0.00086 0.00120 1.06316 D79 -1.07192 0.00001 0.00031 0.00072 0.00103 -1.07089 D80 1.05984 0.00001 0.00033 0.00088 0.00121 1.06105 D81 3.09944 0.00001 0.00035 0.00091 0.00127 3.10071 D82 -0.76774 0.00000 -0.00026 -0.00044 -0.00069 -0.76843 D83 -2.90154 0.00000 -0.00026 -0.00058 -0.00084 -2.90239 D84 1.34504 0.00000 -0.00029 -0.00058 -0.00087 1.34417 D85 -2.91130 -0.00001 -0.00040 -0.00048 -0.00088 -2.91218 D86 1.23808 -0.00001 -0.00041 -0.00062 -0.00103 1.23706 D87 -0.79851 -0.00001 -0.00043 -0.00063 -0.00106 -0.79957 D88 1.34886 0.00000 -0.00042 -0.00044 -0.00087 1.34800 D89 -0.78494 0.00000 -0.00043 -0.00058 -0.00101 -0.78596 D90 -2.82154 0.00000 -0.00046 -0.00059 -0.00104 -2.82258 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004244 0.001800 NO RMS Displacement 0.001056 0.001200 YES Predicted change in Energy=-1.741667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789976 -1.487441 0.090814 2 6 0 -4.320958 -1.102099 -0.254447 3 6 0 -3.908162 0.407138 -0.056683 4 6 0 -4.565550 0.694327 1.262162 5 6 0 -5.928514 0.623151 1.073067 6 6 0 -6.453523 -0.746669 1.319593 7 1 0 -2.814563 0.519257 -0.064482 8 1 0 -3.645399 -1.715056 0.372818 9 1 0 -4.121961 -1.378094 -1.303794 10 1 0 -6.420938 -1.297347 -0.796201 11 1 0 -5.831143 -2.572629 0.285315 12 1 0 -6.429418 1.205386 0.307367 13 1 0 -6.118041 -1.193226 2.271144 14 1 0 -7.548880 -0.834399 1.282116 15 1 0 -4.296228 1.027722 -0.882557 16 6 0 -3.898339 0.500777 2.545384 17 6 0 -2.499616 -0.063093 2.553226 18 6 0 -4.515874 0.894167 3.679341 19 6 0 -2.052116 -0.523192 3.948709 20 1 0 -1.803801 0.713201 2.172715 21 1 0 -2.430437 -0.916393 1.848244 22 6 0 -3.916188 0.773334 5.046014 23 1 0 -5.517866 1.322202 3.654813 24 6 0 -2.400419 0.527087 5.010214 25 1 0 -0.965238 -0.722756 3.948985 26 1 0 -2.544656 -1.482580 4.199228 27 1 0 -4.132232 1.687328 5.635019 28 1 0 -4.420802 -0.058799 5.581985 29 1 0 -2.043092 0.203136 6.004027 30 1 0 -1.875023 1.474967 4.784350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557468 0.000000 3 C 2.674398 1.577119 0.000000 4 C 2.762496 2.363699 1.501329 0.000000 5 C 2.332084 2.706107 2.324826 1.377858 0.000000 6 C 1.580803 2.674279 3.115167 2.375755 1.487554 7 H 3.592218 2.221285 1.099359 2.203766 3.316850 8 H 2.174981 1.107049 2.181106 2.728137 3.342181 9 H 2.176961 1.103133 2.188160 3.328036 3.594173 10 H 1.105009 2.177507 3.125092 3.412637 2.724878 11 H 1.103249 2.175881 3.562839 3.637163 3.292878 12 H 2.776166 3.175803 2.669544 2.155649 1.084527 13 H 2.224417 3.101035 3.586573 2.644074 2.184155 14 H 2.222478 3.584992 4.072913 3.352262 2.189462 15 H 3.082982 2.220647 1.103535 2.187123 2.579244 16 C 3.681877 3.253747 2.603770 1.459209 2.510837 17 C 4.349564 3.504261 3.002789 2.551198 3.797255 18 C 4.491427 4.415626 3.816331 2.425934 2.976854 19 C 5.457538 4.811371 4.511495 3.875208 4.960835 20 H 5.006668 3.939861 3.080946 2.908044 4.269729 21 H 3.834209 2.833702 2.750300 2.737995 3.899697 22 C 5.759878 5.637018 5.115827 3.839980 4.456043 23 H 4.546453 4.753119 4.147734 2.650645 2.706052 24 C 6.304594 5.836040 5.287827 4.331703 5.287514 25 H 6.224815 5.391993 5.097336 4.710561 5.892069 26 H 5.235570 4.809910 4.852109 4.177235 5.065321 27 H 6.600416 6.519381 5.838199 4.505074 5.017022 28 H 5.836833 5.929788 5.681063 4.387371 4.802978 29 H 7.201616 6.786811 6.344471 5.393454 6.291843 30 H 6.792054 6.165496 5.358127 4.500461 5.561475 6 7 8 9 10 6 C 0.000000 7 H 4.093930 0.000000 8 H 3.117646 2.423567 0.000000 9 H 3.566096 2.616319 1.775298 0.000000 10 H 2.186525 4.103828 3.040510 2.355731 0.000000 11 H 2.188885 4.333805 2.349588 2.621733 1.773098 12 H 2.199023 3.698137 4.035347 3.820284 2.735253 13 H 1.103363 4.393257 3.160681 4.098621 3.084022 14 H 1.099503 5.104847 4.103601 4.327391 2.409559 15 H 3.556944 1.767234 3.085835 2.448624 3.150841 16 C 3.096393 2.826006 3.113509 4.289095 4.556638 17 C 4.197917 2.700133 2.965802 4.386096 5.302718 18 C 3.466300 4.129312 4.301031 5.490899 5.335023 19 C 5.131723 4.215889 4.092198 5.709982 6.496160 20 H 4.947621 2.462581 3.539427 4.672632 5.845915 21 H 4.061219 2.422223 2.071444 3.606905 4.802324 22 C 4.757593 5.234052 5.301337 6.707536 6.685280 23 H 3.257136 4.667518 4.847944 5.816179 5.243005 24 C 5.627680 5.091572 5.299304 6.816165 7.294353 25 H 6.085683 4.590263 4.577869 6.163282 7.253386 26 H 4.910509 4.717989 3.988370 5.725562 6.325677 27 H 5.471347 5.965312 6.285219 7.585779 7.450306 28 H 4.772118 5.898876 5.520857 7.017393 6.798221 29 H 6.503688 6.125512 6.160955 7.760556 8.225575 30 H 6.156531 5.030635 5.724692 7.089019 7.713211 11 12 13 14 15 11 H 0.000000 12 H 3.825155 0.000000 13 H 2.434868 3.115560 0.000000 14 H 2.639256 2.522707 1.776016 0.000000 15 H 4.084411 2.449078 4.265846 4.328169 0.000000 16 C 4.276619 3.451312 2.805696 4.087174 3.490955 17 C 4.747659 4.700667 3.801285 5.263621 4.027692 18 C 5.026730 3.889565 2.984487 4.234826 4.569135 19 C 5.648158 5.950473 4.449147 6.117351 5.548199 20 H 5.529777 5.011797 4.717713 6.016159 3.955478 21 H 4.092758 4.782060 3.722083 5.150309 3.836409 22 C 6.125910 5.381242 4.051594 5.472493 5.946184 23 H 5.159590 3.471307 2.932938 3.795476 4.708168 24 C 6.610807 6.229742 4.927747 6.500693 6.210433 25 H 6.365653 6.843711 5.439473 7.104153 6.124007 26 H 5.225698 6.120712 4.070665 5.828545 5.932467 27 H 7.046479 5.821787 4.853523 6.081148 6.552921 28 H 6.030184 5.783969 3.889629 5.373575 6.556398 29 H 7.399856 7.259222 5.699952 7.327116 7.292572 30 H 7.230162 6.392071 5.607019 7.056307 6.178682 16 17 18 19 20 16 C 0.000000 17 C 1.508124 0.000000 18 C 1.349801 2.499956 0.000000 19 C 2.535029 1.536008 2.855096 0.000000 20 H 2.138012 1.109765 3.107734 2.178183 0.000000 21 H 2.156180 1.109011 3.313622 2.170181 1.775818 22 C 2.515503 2.986684 1.497338 2.521870 3.566741 23 H 2.128013 3.498910 1.089864 3.937421 4.044970 24 C 2.884413 2.528822 2.526088 1.533361 2.905510 25 H 3.474221 2.176606 3.910776 1.105047 2.433165 26 H 2.915710 2.174005 3.131280 1.107150 3.078486 27 H 3.317899 3.902161 2.144986 3.472309 4.284631 28 H 3.131619 3.586692 2.130080 2.914435 4.366669 29 H 3.936082 3.491034 3.463574 2.179901 3.872516 30 H 3.171092 2.780946 2.921040 2.173085 2.721397 21 22 23 24 25 21 H 0.000000 22 C 3.910034 0.000000 23 H 4.219860 2.191362 0.000000 24 C 3.476001 1.536058 3.491102 0.000000 25 H 2.568543 3.485666 4.999482 2.179005 0.000000 26 H 2.420896 2.772597 4.123490 2.171926 1.770456 27 H 4.900524 1.108597 2.444282 2.176170 4.322160 28 H 4.317157 1.111011 2.612414 2.179939 3.879234 29 H 4.321332 2.179772 4.341103 1.104669 2.498448 30 H 3.827245 2.174193 3.817002 1.107037 2.521018 26 27 28 29 30 26 H 0.000000 27 H 3.824946 0.000000 28 H 2.731134 1.770606 0.000000 29 H 2.520020 2.589112 2.429040 0.000000 30 H 3.088343 2.421514 3.077280 1.770145 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.866161 -0.105767 0.995370 2 6 0 2.357252 1.217953 0.351567 3 6 0 1.692478 1.114497 -1.074854 4 6 0 0.844588 -0.110212 -0.887343 5 6 0 1.692718 -1.181356 -0.708963 6 6 0 2.009539 -1.406932 0.726850 7 1 0 1.136423 2.031622 -1.316254 8 1 0 1.610762 1.669935 1.032759 9 1 0 3.201380 1.925169 0.286788 10 1 0 3.892756 -0.299670 0.635441 11 1 0 2.932478 0.038403 2.087146 12 1 0 2.476067 -1.413718 -1.422105 13 1 0 1.124217 -1.433165 1.384821 14 1 0 2.600082 -2.311356 0.932235 15 1 0 2.463547 0.996680 -1.855470 16 6 0 -0.534912 -0.061048 -0.414211 17 6 0 -1.123862 1.277630 -0.046088 18 6 0 -1.266506 -1.195033 -0.385745 19 6 0 -2.438036 1.153049 0.739245 20 1 0 -1.296403 1.855681 -0.977573 21 1 0 -0.395153 1.861182 0.552540 22 6 0 -2.697425 -1.259067 0.050594 23 1 0 -0.833264 -2.151490 -0.677799 24 6 0 -3.368972 0.121848 0.090262 25 1 0 -2.937082 2.137297 0.797013 26 1 0 -2.220357 0.852884 1.782460 27 1 0 -3.267031 -1.932165 -0.621325 28 1 0 -2.740306 -1.728225 1.056773 29 1 0 -4.324709 0.065462 0.641333 30 1 0 -3.621554 0.442112 -0.938895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8409079 0.6068276 0.5379318 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 412.2230108683 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000292 -0.000031 -0.000035 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659527149242E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 0.000003000 0.000024317 -0.000001822 2 6 0.000013069 0.000015254 0.000027880 3 6 -0.000037492 -0.000018257 -0.000006293 4 6 0.000063560 0.000028323 0.000007039 5 6 -0.000002456 -0.000055063 0.000032163 6 6 -0.000021221 -0.000001154 -0.000007941 7 1 0.000006792 -0.000003929 0.000008898 8 1 -0.000009217 -0.000000456 -0.000018129 9 1 0.000004021 -0.000003811 -0.000007972 10 1 0.000005399 -0.000010630 0.000004698 11 1 -0.000001534 -0.000008947 -0.000001413 12 1 -0.000003474 0.000024745 -0.000024783 13 1 0.000005949 0.000000200 0.000001000 14 1 0.000000294 0.000004091 -0.000001322 15 1 -0.000003268 0.000001955 -0.000006188 16 6 -0.000024798 -0.000000406 -0.000007592 17 6 -0.000003610 -0.000013702 -0.000025837 18 6 0.000024658 0.000012868 0.000021830 19 6 0.000039469 0.000013197 0.000005293 20 1 0.000005326 -0.000007363 -0.000002733 21 1 0.000002978 0.000018282 0.000001625 22 6 -0.000023382 -0.000003150 0.000004161 23 1 -0.000019403 -0.000005108 -0.000001695 24 6 0.000004707 -0.000022868 0.000017712 25 1 -0.000020736 -0.000009277 0.000004212 26 1 -0.000011799 -0.000012742 -0.000002790 27 1 -0.000004723 -0.000007810 0.000001360 28 1 0.000001455 0.000011866 -0.000001038 29 1 0.000005221 0.000015890 -0.000014917 30 1 0.000001216 0.000013684 -0.000005409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063560 RMS 0.000016297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032386 RMS 0.000007084 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -2.27D-07 DEPred=-1.74D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.36D-03 DXMaxT set to 1.55D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00248 0.00401 0.00493 0.00626 Eigenvalues --- 0.00899 0.01263 0.01508 0.01713 0.01900 Eigenvalues --- 0.02518 0.02790 0.03018 0.03280 0.03828 Eigenvalues --- 0.04092 0.04348 0.04888 0.05041 0.05173 Eigenvalues --- 0.05216 0.05361 0.05552 0.05800 0.05961 Eigenvalues --- 0.06448 0.06528 0.06729 0.07116 0.07383 Eigenvalues --- 0.07457 0.08007 0.08107 0.08178 0.09121 Eigenvalues --- 0.09139 0.09416 0.09477 0.09703 0.10327 Eigenvalues --- 0.11671 0.12230 0.12412 0.13314 0.14726 Eigenvalues --- 0.16015 0.16857 0.18614 0.18849 0.20858 Eigenvalues --- 0.22312 0.22916 0.25785 0.27410 0.27800 Eigenvalues --- 0.28498 0.28874 0.29755 0.29993 0.30161 Eigenvalues --- 0.30193 0.30414 0.30904 0.31043 0.31258 Eigenvalues --- 0.31312 0.31354 0.31382 0.31386 0.31389 Eigenvalues --- 0.31408 0.31429 0.31442 0.31460 0.31464 Eigenvalues --- 0.31467 0.31594 0.31888 0.32005 0.32840 Eigenvalues --- 0.39324 0.43529 0.49526 0.65170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.40946644D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41603 -0.37925 -0.09287 0.05089 0.00520 Iteration 1 RMS(Cart)= 0.00043181 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94319 0.00000 0.00000 0.00000 0.00000 2.94319 R2 2.98728 0.00000 -0.00004 0.00000 -0.00004 2.98725 R3 2.08816 -0.00001 -0.00004 -0.00001 -0.00004 2.08812 R4 2.08484 0.00001 0.00003 0.00002 0.00004 2.08488 R5 2.98032 -0.00001 -0.00003 -0.00004 -0.00007 2.98025 R6 2.09202 -0.00002 -0.00003 -0.00005 -0.00009 2.09193 R7 2.08462 0.00001 0.00004 0.00002 0.00005 2.08467 R8 2.83710 -0.00001 -0.00001 -0.00001 -0.00002 2.83708 R9 2.07749 0.00001 -0.00001 0.00004 0.00003 2.07752 R10 2.08538 0.00001 0.00006 -0.00001 0.00005 2.08542 R11 2.60378 0.00002 0.00006 -0.00001 0.00005 2.60383 R12 2.75751 -0.00002 0.00003 -0.00010 -0.00007 2.75743 R13 2.81107 0.00000 0.00003 -0.00008 -0.00005 2.81102 R14 2.04946 0.00003 0.00009 0.00005 0.00015 2.04961 R15 2.08505 0.00000 0.00002 0.00000 0.00002 2.08507 R16 2.07776 0.00000 0.00001 0.00000 0.00000 2.07776 R17 2.84994 0.00000 -0.00002 0.00007 0.00005 2.84999 R18 2.55075 0.00001 0.00002 0.00005 0.00007 2.55082 R19 2.90263 0.00001 0.00002 0.00002 0.00004 2.90267 R20 2.09715 0.00000 0.00003 -0.00001 0.00003 2.09718 R21 2.09573 -0.00001 -0.00012 -0.00001 -0.00013 2.09560 R22 2.82956 -0.00001 0.00001 0.00000 0.00000 2.82956 R23 2.05954 0.00002 0.00006 0.00001 0.00007 2.05962 R24 2.89763 0.00001 -0.00002 0.00005 0.00003 2.89766 R25 2.08824 -0.00002 -0.00006 -0.00004 -0.00010 2.08814 R26 2.09221 0.00002 0.00005 0.00002 0.00007 2.09228 R27 2.90273 0.00002 -0.00001 0.00007 0.00006 2.90279 R28 2.09495 0.00000 -0.00006 0.00001 -0.00005 2.09489 R29 2.09951 -0.00001 -0.00001 -0.00001 -0.00002 2.09948 R30 2.08752 -0.00002 -0.00005 -0.00003 -0.00008 2.08744 R31 2.09200 0.00001 0.00001 0.00004 0.00005 2.09205 A1 2.04013 0.00001 -0.00005 0.00009 0.00004 2.04017 A2 1.89448 -0.00001 0.00003 -0.00003 0.00000 1.89449 A3 1.89404 0.00000 0.00003 -0.00006 -0.00003 1.89400 A4 1.87934 0.00000 0.00003 0.00004 0.00007 1.87941 A5 1.88413 0.00000 0.00000 -0.00001 -0.00001 1.88412 A6 1.86442 0.00000 -0.00005 -0.00004 -0.00009 1.86434 A7 2.04412 0.00000 -0.00003 0.00007 0.00004 2.04416 A8 1.88913 0.00000 -0.00003 0.00001 -0.00002 1.88911 A9 1.89560 0.00000 0.00005 -0.00008 -0.00003 1.89557 A10 1.87453 0.00001 0.00009 0.00006 0.00015 1.87468 A11 1.88756 0.00000 -0.00003 -0.00002 -0.00005 1.88750 A12 1.86541 0.00000 -0.00006 -0.00004 -0.00011 1.86531 A13 1.75036 0.00001 0.00008 0.00006 0.00014 1.75051 A14 1.93593 0.00000 -0.00004 -0.00003 -0.00007 1.93586 A15 1.93079 -0.00001 0.00003 -0.00004 -0.00001 1.93078 A16 2.00678 -0.00001 -0.00007 -0.00004 -0.00011 2.00666 A17 1.97781 0.00000 -0.00002 0.00003 0.00001 1.97782 A18 1.86205 0.00001 0.00003 0.00001 0.00004 1.86209 A19 1.87832 -0.00001 -0.00004 -0.00010 -0.00013 1.87819 A20 2.14948 0.00001 0.00012 0.00006 0.00018 2.14966 A21 2.17260 0.00000 0.00000 -0.00002 -0.00002 2.17259 A22 1.95405 0.00002 0.00012 0.00010 0.00022 1.95427 A23 2.12473 -0.00002 -0.00017 -0.00007 -0.00024 2.12448 A24 2.03573 0.00000 -0.00003 0.00003 0.00000 2.03573 A25 1.72597 -0.00001 0.00000 -0.00001 -0.00002 1.72595 A26 1.93166 0.00000 -0.00002 0.00000 -0.00002 1.93164 A27 1.93295 0.00000 0.00005 0.00001 0.00007 1.93301 A28 1.99139 0.00000 -0.00003 -0.00002 -0.00005 1.99134 A29 2.00361 0.00000 -0.00005 0.00001 -0.00004 2.00357 A30 1.87550 0.00000 0.00004 0.00002 0.00006 1.87556 A31 2.06944 -0.00002 0.00004 -0.00008 -0.00004 2.06941 A32 2.08395 0.00001 -0.00004 0.00006 0.00002 2.08397 A33 2.12811 0.00001 0.00000 0.00001 0.00002 2.12813 A34 1.96809 -0.00001 -0.00009 -0.00004 -0.00013 1.96796 A35 1.89461 0.00001 -0.00003 0.00007 0.00004 1.89465 A36 1.92008 0.00000 0.00008 0.00004 0.00013 1.92021 A37 1.91598 0.00000 0.00005 -0.00006 -0.00001 1.91598 A38 1.90591 0.00001 0.00005 0.00004 0.00009 1.90600 A39 1.85579 -0.00001 -0.00006 -0.00005 -0.00012 1.85567 A40 2.16522 0.00000 0.00002 0.00000 0.00001 2.16523 A41 2.11317 0.00000 -0.00009 0.00002 -0.00006 2.11311 A42 2.00473 0.00000 0.00007 -0.00002 0.00005 2.00478 A43 1.93648 0.00000 -0.00008 -0.00007 -0.00015 1.93634 A44 1.91864 0.00000 0.00009 0.00004 0.00014 1.91878 A45 1.91296 0.00000 -0.00006 -0.00004 -0.00011 1.91286 A46 1.92510 0.00000 0.00006 0.00008 0.00014 1.92524 A47 1.91329 0.00000 0.00000 0.00001 0.00001 1.91331 A48 1.85564 0.00000 -0.00002 -0.00002 -0.00004 1.85561 A49 1.96804 -0.00001 -0.00011 -0.00007 -0.00018 1.96786 A50 1.91810 0.00000 0.00008 0.00000 0.00008 1.91818 A51 1.89532 0.00000 -0.00001 0.00004 0.00003 1.89535 A52 1.91438 0.00001 0.00003 0.00005 0.00007 1.91445 A53 1.91704 0.00000 0.00006 0.00002 0.00007 1.91711 A54 1.84698 -0.00001 -0.00004 -0.00004 -0.00007 1.84690 A55 1.92846 0.00000 -0.00009 -0.00004 -0.00013 1.92833 A56 1.92672 0.00000 0.00006 0.00006 0.00012 1.92684 A57 1.91498 0.00000 0.00000 -0.00001 -0.00001 1.91498 A58 1.92329 0.00000 0.00010 0.00006 0.00016 1.92345 A59 1.91327 0.00000 -0.00005 -0.00002 -0.00008 1.91319 A60 1.85577 0.00000 -0.00002 -0.00003 -0.00006 1.85571 D1 -0.62831 0.00000 -0.00025 0.00048 0.00023 -0.62809 D2 1.49235 0.00001 -0.00017 0.00062 0.00044 1.49279 D3 -2.77160 0.00000 -0.00023 0.00052 0.00029 -2.77131 D4 1.50023 0.00000 -0.00022 0.00057 0.00035 1.50058 D5 -2.66230 0.00001 -0.00015 0.00071 0.00057 -2.66173 D6 -0.64306 0.00000 -0.00021 0.00062 0.00042 -0.64264 D7 -2.76286 -0.00001 -0.00025 0.00048 0.00024 -2.76262 D8 -0.64220 0.00000 -0.00017 0.00062 0.00045 -0.64175 D9 1.37704 0.00000 -0.00023 0.00053 0.00030 1.37734 D10 0.71151 -0.00001 0.00013 -0.00037 -0.00023 0.71128 D11 -1.38375 0.00000 0.00017 -0.00033 -0.00016 -1.38391 D12 2.82127 -0.00001 0.00010 -0.00036 -0.00027 2.82100 D13 -1.42490 -0.00001 0.00010 -0.00043 -0.00032 -1.42522 D14 2.76302 0.00000 0.00014 -0.00039 -0.00025 2.76277 D15 0.68486 0.00000 0.00007 -0.00042 -0.00036 0.68450 D16 2.85119 0.00000 0.00014 -0.00040 -0.00026 2.85094 D17 0.75593 0.00000 0.00018 -0.00036 -0.00018 0.75575 D18 -1.32224 0.00000 0.00011 -0.00039 -0.00029 -1.32252 D19 0.74824 0.00001 0.00017 -0.00027 -0.00009 0.74815 D20 2.87632 0.00000 0.00011 -0.00028 -0.00017 2.87614 D21 -1.34410 0.00000 0.00014 -0.00032 -0.00018 -1.34428 D22 -1.38001 0.00000 0.00016 -0.00038 -0.00022 -1.38023 D23 0.74807 0.00000 0.00010 -0.00039 -0.00030 0.74777 D24 2.81083 0.00000 0.00012 -0.00043 -0.00030 2.81053 D25 2.89565 0.00001 0.00020 -0.00034 -0.00015 2.89550 D26 -1.25946 0.00000 0.00013 -0.00036 -0.00023 -1.25968 D27 0.80331 0.00000 0.00016 -0.00039 -0.00023 0.80308 D28 -1.15403 0.00001 0.00010 0.00010 0.00019 -1.15383 D29 1.57728 0.00000 0.00030 -0.00005 0.00026 1.57754 D30 3.05208 0.00001 0.00013 0.00010 0.00024 3.05232 D31 -0.49980 0.00000 0.00034 -0.00004 0.00030 -0.49950 D32 0.90394 0.00001 0.00017 0.00010 0.00027 0.90421 D33 -2.64794 0.00000 0.00038 -0.00004 0.00033 -2.64761 D34 1.58299 0.00000 -0.00020 0.00010 -0.00010 1.58290 D35 -0.94542 -0.00001 -0.00006 -0.00001 -0.00007 -0.94550 D36 -1.14151 0.00000 -0.00044 0.00022 -0.00022 -1.14173 D37 2.61326 -0.00001 -0.00031 0.00011 -0.00020 2.61306 D38 -0.04111 0.00000 0.00026 0.00006 0.00032 -0.04079 D39 3.03950 0.00000 0.00039 -0.00007 0.00033 3.03983 D40 2.62115 0.00000 0.00050 -0.00012 0.00038 2.62153 D41 -0.58142 0.00000 0.00063 -0.00024 0.00039 -0.58103 D42 -1.18815 0.00000 -0.00001 0.00003 0.00002 -1.18814 D43 0.86229 0.00000 -0.00004 0.00001 -0.00004 0.86225 D44 3.03801 0.00000 -0.00005 0.00002 -0.00003 3.03797 D45 1.37402 0.00000 -0.00019 0.00009 -0.00010 1.37392 D46 -2.85872 -0.00001 -0.00023 0.00007 -0.00016 -2.85888 D47 -0.68300 0.00000 -0.00024 0.00008 -0.00015 -0.68315 D48 -2.90279 0.00000 0.00011 -0.00011 -0.00001 -2.90279 D49 1.25347 0.00000 0.00012 -0.00006 0.00006 1.25354 D50 -0.77055 0.00000 0.00017 -0.00006 0.00011 -0.77043 D51 0.30141 0.00000 -0.00002 0.00001 -0.00001 0.30139 D52 -1.82552 0.00000 -0.00001 0.00007 0.00006 -1.82547 D53 2.43365 0.00000 0.00004 0.00007 0.00011 2.43375 D54 -3.11725 0.00000 -0.00006 0.00011 0.00004 -3.11721 D55 0.03696 0.00001 -0.00015 0.00032 0.00017 0.03713 D56 -0.03877 0.00000 0.00007 -0.00003 0.00005 -0.03872 D57 3.11545 0.00000 -0.00001 0.00018 0.00017 3.11562 D58 -0.79746 0.00000 -0.00018 -0.00010 -0.00028 -0.79774 D59 -2.93159 0.00000 -0.00028 -0.00018 -0.00046 -2.93205 D60 1.31800 0.00000 -0.00028 -0.00016 -0.00043 1.31757 D61 1.31736 0.00000 -0.00025 -0.00008 -0.00033 1.31702 D62 -0.81678 0.00000 -0.00034 -0.00017 -0.00050 -0.81728 D63 -2.85037 0.00000 -0.00034 -0.00014 -0.00048 -2.85085 D64 -2.93765 0.00000 -0.00027 -0.00015 -0.00042 -2.93808 D65 1.21140 0.00000 -0.00036 -0.00024 -0.00060 1.21080 D66 -0.82219 0.00000 -0.00036 -0.00021 -0.00057 -0.82276 D67 0.27898 0.00000 0.00008 0.00013 0.00021 0.27919 D68 2.42064 0.00000 0.00009 0.00014 0.00024 2.42088 D69 -1.84975 0.00000 0.00009 0.00013 0.00021 -1.84954 D70 -2.87452 0.00000 0.00016 -0.00007 0.00009 -2.87444 D71 -0.73286 0.00000 0.00017 -0.00005 0.00012 -0.73274 D72 1.27993 -0.00001 0.00016 -0.00007 0.00009 1.28002 D73 1.04438 0.00001 0.00037 0.00023 0.00061 1.04498 D74 -3.10687 0.00001 0.00048 0.00032 0.00080 -3.10607 D75 -1.06721 0.00000 0.00049 0.00030 0.00079 -1.06642 D76 -3.10844 0.00001 0.00048 0.00030 0.00078 -3.10766 D77 -0.97650 0.00001 0.00059 0.00038 0.00097 -0.97553 D78 1.06316 0.00001 0.00060 0.00036 0.00097 1.06412 D79 -1.07089 0.00001 0.00050 0.00033 0.00083 -1.07006 D80 1.06105 0.00001 0.00061 0.00041 0.00102 1.06206 D81 3.10071 0.00000 0.00062 0.00039 0.00101 3.10172 D82 -0.76843 0.00000 -0.00028 -0.00023 -0.00051 -0.76894 D83 -2.90239 0.00000 -0.00037 -0.00031 -0.00068 -2.90306 D84 1.34417 0.00000 -0.00037 -0.00029 -0.00065 1.34352 D85 -2.91218 0.00000 -0.00032 -0.00022 -0.00054 -2.91272 D86 1.23706 0.00000 -0.00041 -0.00030 -0.00071 1.23634 D87 -0.79957 0.00000 -0.00041 -0.00028 -0.00069 -0.80026 D88 1.34800 0.00000 -0.00032 -0.00021 -0.00054 1.34746 D89 -0.78596 0.00000 -0.00041 -0.00029 -0.00071 -0.78666 D90 -2.82258 0.00000 -0.00041 -0.00027 -0.00068 -2.82327 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002040 0.001800 NO RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-6.143941D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.790299 -1.487348 0.090647 2 6 0 -4.321246 -1.102207 -0.254697 3 6 0 -3.908084 0.406852 -0.056637 4 6 0 -4.565271 0.694124 1.262278 5 6 0 -5.928267 0.623103 1.073163 6 6 0 -6.453708 -0.746562 1.319468 7 1 0 -2.814433 0.518622 -0.064384 8 1 0 -3.645771 -1.715593 0.372158 9 1 0 -4.122477 -1.377941 -1.304185 10 1 0 -6.421259 -1.297263 -0.796342 11 1 0 -5.831573 -2.572559 0.285123 12 1 0 -6.428909 1.205598 0.307380 13 1 0 -6.118359 -1.193325 2.270979 14 1 0 -7.549098 -0.833892 1.281940 15 1 0 -4.295973 1.027693 -0.882434 16 6 0 -3.898146 0.500637 2.545510 17 6 0 -2.499284 -0.062959 2.553381 18 6 0 -4.515859 0.893825 3.679483 19 6 0 -2.051929 -0.523016 3.948948 20 1 0 -1.803560 0.713512 2.173027 21 1 0 -2.429735 -0.916082 1.848330 22 6 0 -3.916237 0.773073 5.046194 23 1 0 -5.518038 1.321515 3.654865 24 6 0 -2.400332 0.527496 5.010213 25 1 0 -0.965157 -0.722865 3.949427 26 1 0 -2.544754 -1.482303 4.199453 27 1 0 -4.132707 1.686826 5.635366 28 1 0 -4.420504 -0.059337 5.582035 29 1 0 -2.042511 0.204215 6.004018 30 1 0 -1.875477 1.475570 4.783778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557470 0.000000 3 C 2.674400 1.577083 0.000000 4 C 2.762649 2.363803 1.501318 0.000000 5 C 2.332032 2.705998 2.324726 1.377885 0.000000 6 C 1.580783 2.674299 3.115161 2.375930 1.487527 7 H 3.592176 2.221214 1.099375 2.203694 3.316760 8 H 2.174935 1.107003 2.181158 2.728467 3.342259 9 H 2.176961 1.103161 2.188110 3.328100 3.594000 10 H 1.104986 2.177494 3.125255 3.412950 2.725050 11 H 1.103272 2.175874 3.562794 3.637248 3.292812 12 H 2.776104 3.175553 2.669281 2.155594 1.084605 13 H 2.224392 3.101122 3.586596 2.644243 2.184103 14 H 2.222511 3.585007 4.072863 3.352379 2.189410 15 H 3.083070 2.220623 1.103559 2.187139 2.579232 16 C 3.682211 3.254118 2.603855 1.459170 2.510816 17 C 4.350255 3.504980 3.002938 2.551161 3.797322 18 C 4.491539 4.415857 3.816428 2.425944 2.976759 19 C 5.458189 4.812057 4.511616 3.875114 4.960819 20 H 5.007412 3.940739 3.081309 2.908072 4.269787 21 H 3.835255 2.834639 2.750376 2.738016 3.899962 22 C 5.760126 5.637389 5.115962 3.839987 4.455977 23 H 4.546150 4.753043 4.147747 2.650633 2.705781 24 C 6.305045 5.836533 5.287801 4.331483 5.287327 25 H 6.225480 5.392763 5.097610 4.710568 5.892112 26 H 5.236016 4.810389 4.851997 4.176879 5.065035 27 H 6.600522 6.519746 5.838465 4.505160 5.016895 28 H 5.837027 5.929997 5.681067 4.387364 4.803019 29 H 7.202447 6.787553 6.344522 5.393368 6.291891 30 H 6.791920 6.165464 5.357543 4.499623 5.560618 6 7 8 9 10 6 C 0.000000 7 H 4.093906 0.000000 8 H 3.117840 2.423512 0.000000 9 H 3.566067 2.616302 1.775213 0.000000 10 H 2.186545 4.103949 3.040349 2.355592 0.000000 11 H 2.188878 4.333669 2.349403 2.621836 1.773042 12 H 2.199061 3.697916 4.035271 3.819875 2.735429 13 H 1.103371 4.393246 3.161009 4.098710 3.083993 14 H 1.099506 5.104795 4.103786 4.327328 2.409563 15 H 3.556989 1.767292 3.085836 2.448479 3.151138 16 C 3.096705 2.826005 3.114294 4.289467 4.557030 17 C 4.198491 2.700046 2.967047 4.386884 5.303399 18 C 3.466381 4.129427 4.301688 5.491140 5.335206 19 C 5.132231 4.215833 4.093410 5.710820 6.496790 20 H 4.948157 2.462895 3.540822 4.673602 5.846666 21 H 4.062117 2.421743 2.072932 3.607913 4.803317 22 C 4.757787 5.234188 5.302191 6.707959 6.685556 23 H 3.256762 4.667647 4.848255 5.816084 5.242809 24 C 5.628026 5.091472 5.300389 6.816751 7.294771 25 H 6.086168 4.590401 4.579089 6.164270 7.254054 26 H 4.910758 4.717703 3.989342 5.726266 6.326096 27 H 5.471325 5.965710 6.286089 7.586189 7.450445 28 H 4.772386 5.898775 5.521432 7.017660 6.798468 29 H 6.504432 6.125374 6.162301 7.761398 8.226346 30 H 6.156258 5.030115 5.725369 7.089063 7.713007 11 12 13 14 15 11 H 0.000000 12 H 3.825151 0.000000 13 H 2.434781 3.115605 0.000000 14 H 2.639413 2.522719 1.776064 0.000000 15 H 4.084491 2.448821 4.265914 4.328144 0.000000 16 C 4.276917 3.451226 2.806104 4.087423 3.490968 17 C 4.748393 4.700608 3.801997 5.264173 4.027709 18 C 5.026788 3.889479 2.984641 4.234827 4.569175 19 C 5.648889 5.950385 4.449803 6.117878 5.548214 20 H 5.530581 5.011651 4.718380 6.016618 3.955588 21 H 4.093902 4.782201 3.723096 5.151255 3.836427 22 C 6.126138 5.381167 4.051899 5.472625 5.946231 23 H 5.159193 3.471135 2.932566 3.794964 4.708169 24 C 6.611371 6.229438 4.928321 6.501014 6.210229 25 H 6.366356 6.843688 5.440038 7.104653 6.124187 26 H 5.226261 6.120433 4.071016 5.828873 5.932319 27 H 7.046531 5.821646 4.853574 6.080959 6.553078 28 H 6.030313 5.784093 3.889952 5.373904 6.556409 29 H 7.400893 7.259128 5.700985 7.327904 7.292422 30 H 7.230210 6.390991 5.607067 7.055951 6.177811 16 17 18 19 20 16 C 0.000000 17 C 1.508150 0.000000 18 C 1.349838 2.500023 0.000000 19 C 2.534959 1.536029 2.854995 0.000000 20 H 2.138071 1.109778 3.107810 2.178206 0.000000 21 H 2.156243 1.108943 3.313729 2.170216 1.775697 22 C 2.515546 2.986775 1.497340 2.521793 3.566797 23 H 2.128042 3.498987 1.089903 3.937346 4.045103 24 C 2.884255 2.528725 2.525964 1.533376 2.905230 25 H 3.474243 2.176687 3.910760 1.104995 2.433453 26 H 2.915346 2.173972 3.130751 1.107186 3.078534 27 H 3.318022 3.902364 2.145025 3.472325 4.284863 28 H 3.131599 3.586620 2.130097 2.914124 4.366580 29 H 3.936054 3.490976 3.463592 2.179969 3.872076 30 H 3.170414 2.780445 2.920532 2.173113 2.720648 21 22 23 24 25 21 H 0.000000 22 C 3.910150 0.000000 23 H 4.219956 2.191428 0.000000 24 C 3.475959 1.536089 3.491064 0.000000 25 H 2.568449 3.485628 4.999499 2.179082 0.000000 26 H 2.421077 2.772121 4.122910 2.171977 1.770420 27 H 4.900703 1.108569 2.444377 2.176231 4.322311 28 H 4.317144 1.110998 2.612531 2.180011 3.878802 29 H 4.321429 2.179879 4.341217 1.104624 2.498302 30 H 3.826756 2.174181 3.816599 1.107064 2.521496 26 27 28 29 30 26 H 0.000000 27 H 3.824502 0.000000 28 H 2.730349 1.770524 0.000000 29 H 2.520525 2.589007 2.429481 0.000000 30 H 3.088427 2.421759 3.077388 1.770093 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.866516 -0.106156 0.995127 2 6 0 2.357651 1.217800 0.351771 3 6 0 1.692434 1.114845 -1.074439 4 6 0 0.844402 -0.109797 -0.887230 5 6 0 1.692562 -1.181017 -0.709243 6 6 0 2.009805 -1.407188 0.726354 7 1 0 1.136351 2.032116 -1.315295 8 1 0 1.611646 1.669845 1.033379 9 1 0 3.201944 1.924849 0.286847 10 1 0 3.893082 -0.299972 0.635140 11 1 0 2.932944 0.037719 2.086959 12 1 0 2.475782 -1.413020 -1.422762 13 1 0 1.124645 -1.433618 1.384550 14 1 0 2.600355 -2.311745 0.931147 15 1 0 2.463278 0.997258 -1.855346 16 6 0 -0.535062 -0.060850 -0.414089 17 6 0 -1.124174 1.277780 -0.045945 18 6 0 -1.266519 -1.194967 -0.385610 19 6 0 -2.438327 1.152840 0.739407 20 1 0 -1.296880 1.855824 -0.977420 21 1 0 -0.395615 1.861533 0.552544 22 6 0 -2.697438 -1.259210 0.050704 23 1 0 -0.833031 -2.151392 -0.677549 24 6 0 -3.369056 0.121716 0.089969 25 1 0 -2.937456 2.136955 0.797733 26 1 0 -2.220474 0.852207 1.782489 27 1 0 -3.266937 -1.932566 -0.621003 28 1 0 -2.740284 -1.728148 1.056974 29 1 0 -4.325141 0.065463 0.640360 30 1 0 -3.620964 0.441924 -0.939399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8410252 0.6067746 0.5378719 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 412.2175005433 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 -0.000016 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659526416671E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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 0.000005357 0.000002439 -0.000000710 2 6 0.000000037 0.000006870 0.000002648 3 6 -0.000011016 -0.000006921 -0.000008130 4 6 0.000015934 0.000012726 0.000011187 5 6 0.000000418 -0.000012955 0.000001892 6 6 -0.000010176 0.000010442 0.000002332 7 1 0.000003306 0.000000281 0.000002511 8 1 0.000002080 0.000000182 -0.000002485 9 1 0.000000481 -0.000002088 -0.000002088 10 1 -0.000002525 -0.000001807 -0.000001033 11 1 -0.000001042 -0.000001479 0.000000513 12 1 0.000000924 0.000001756 -0.000004183 13 1 0.000001228 -0.000000889 -0.000000792 14 1 0.000002675 -0.000002726 -0.000001651 15 1 0.000001653 -0.000003153 0.000003026 16 6 -0.000017181 -0.000003611 0.000017027 17 6 0.000000861 0.000018064 -0.000001589 18 6 0.000014646 0.000003278 -0.000010072 19 6 0.000004068 0.000004122 0.000003650 20 1 -0.000000806 -0.000006582 0.000001283 21 1 -0.000004057 -0.000003704 -0.000007429 22 6 -0.000004982 -0.000011457 -0.000008604 23 1 0.000002586 -0.000007102 0.000001968 24 6 -0.000002588 -0.000009318 0.000001509 25 1 -0.000003583 -0.000001693 0.000001685 26 1 -0.000001458 -0.000001688 0.000001007 27 1 -0.000002080 0.000003956 0.000001656 28 1 0.000004645 0.000005166 0.000000016 29 1 -0.000000054 0.000003455 -0.000003000 30 1 0.000000649 0.000004434 -0.000002143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018064 RMS 0.000006083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019706 RMS 0.000003059 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -7.33D-08 DEPred=-6.14D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.10D-03 DXMaxT set to 1.55D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00231 0.00419 0.00495 0.00630 Eigenvalues --- 0.00779 0.01267 0.01507 0.01698 0.01851 Eigenvalues --- 0.02510 0.02790 0.03013 0.03281 0.03834 Eigenvalues --- 0.04096 0.04366 0.04888 0.05041 0.05123 Eigenvalues --- 0.05222 0.05363 0.05546 0.05801 0.05916 Eigenvalues --- 0.06455 0.06529 0.06713 0.07142 0.07307 Eigenvalues --- 0.07456 0.07972 0.08104 0.08189 0.09121 Eigenvalues --- 0.09163 0.09437 0.09461 0.09706 0.10371 Eigenvalues --- 0.11587 0.12226 0.12372 0.13210 0.14585 Eigenvalues --- 0.16072 0.16853 0.18628 0.18846 0.20815 Eigenvalues --- 0.22280 0.22946 0.25693 0.27552 0.27884 Eigenvalues --- 0.28501 0.29084 0.29598 0.29883 0.30117 Eigenvalues --- 0.30342 0.30611 0.30880 0.31006 0.31271 Eigenvalues --- 0.31299 0.31354 0.31381 0.31385 0.31395 Eigenvalues --- 0.31412 0.31440 0.31450 0.31460 0.31466 Eigenvalues --- 0.31484 0.31564 0.31885 0.32575 0.32839 Eigenvalues --- 0.39346 0.43684 0.49753 0.66021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.73644735D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25690 -0.29697 0.00790 0.03445 -0.00227 Iteration 1 RMS(Cart)= 0.00022330 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94319 0.00000 -0.00001 0.00001 0.00000 2.94319 R2 2.98725 0.00000 0.00000 0.00000 0.00000 2.98725 R3 2.08812 0.00000 -0.00001 0.00001 0.00000 2.08812 R4 2.08488 0.00000 0.00001 0.00000 0.00001 2.08489 R5 2.98025 -0.00001 -0.00001 -0.00002 -0.00003 2.98023 R6 2.09193 0.00000 -0.00001 0.00000 -0.00001 2.09192 R7 2.08467 0.00000 0.00002 0.00000 0.00002 2.08469 R8 2.83708 0.00000 0.00000 0.00002 0.00003 2.83711 R9 2.07752 0.00000 0.00001 0.00000 0.00002 2.07754 R10 2.08542 0.00000 0.00000 -0.00001 -0.00001 2.08541 R11 2.60383 0.00000 0.00000 0.00001 0.00001 2.60384 R12 2.75743 -0.00001 -0.00001 0.00001 0.00000 2.75743 R13 2.81102 0.00000 -0.00002 -0.00001 -0.00003 2.81099 R14 2.04961 0.00000 0.00004 -0.00001 0.00003 2.04964 R15 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 R16 2.07776 0.00000 0.00000 0.00000 -0.00001 2.07776 R17 2.84999 -0.00001 0.00002 -0.00002 -0.00001 2.84998 R18 2.55082 -0.00002 0.00000 -0.00003 -0.00003 2.55079 R19 2.90267 0.00000 0.00000 0.00001 0.00001 2.90269 R20 2.09718 -0.00001 -0.00001 -0.00001 -0.00002 2.09716 R21 2.09560 0.00001 -0.00001 0.00002 0.00002 2.09561 R22 2.82956 -0.00001 0.00000 -0.00003 -0.00002 2.82954 R23 2.05962 -0.00001 0.00002 -0.00003 -0.00001 2.05961 R24 2.89766 0.00000 0.00000 -0.00002 -0.00002 2.89764 R25 2.08814 0.00000 -0.00002 0.00000 -0.00002 2.08811 R26 2.09228 0.00000 0.00002 0.00000 0.00002 2.09230 R27 2.90279 0.00000 0.00001 -0.00003 -0.00001 2.90278 R28 2.09489 0.00000 0.00000 0.00001 0.00001 2.09491 R29 2.09948 -0.00001 -0.00001 -0.00001 -0.00003 2.09946 R30 2.08744 0.00000 -0.00002 0.00000 -0.00002 2.08741 R31 2.09205 0.00000 0.00002 0.00001 0.00002 2.09207 A1 2.04017 0.00000 0.00000 0.00004 0.00005 2.04022 A2 1.89449 0.00000 0.00000 0.00001 0.00001 1.89450 A3 1.89400 0.00000 0.00000 -0.00001 -0.00001 1.89399 A4 1.87941 0.00000 0.00001 -0.00002 0.00000 1.87941 A5 1.88412 0.00000 0.00000 -0.00003 -0.00002 1.88410 A6 1.86434 0.00000 -0.00003 0.00000 -0.00003 1.86431 A7 2.04416 0.00000 -0.00001 0.00004 0.00003 2.04419 A8 1.88911 0.00000 0.00001 0.00001 0.00002 1.88912 A9 1.89557 0.00000 0.00000 -0.00002 -0.00002 1.89555 A10 1.87468 0.00000 0.00002 -0.00002 0.00001 1.87469 A11 1.88750 0.00000 0.00000 -0.00001 0.00000 1.88750 A12 1.86531 0.00000 -0.00003 -0.00001 -0.00004 1.86527 A13 1.75051 0.00000 0.00002 0.00003 0.00005 1.75056 A14 1.93586 0.00000 -0.00001 -0.00001 -0.00002 1.93584 A15 1.93078 0.00000 -0.00001 0.00000 -0.00001 1.93077 A16 2.00666 0.00000 -0.00003 -0.00001 -0.00004 2.00662 A17 1.97782 0.00000 0.00001 0.00000 0.00001 1.97783 A18 1.86209 0.00000 0.00002 -0.00001 0.00001 1.86210 A19 1.87819 -0.00001 -0.00003 -0.00003 -0.00006 1.87813 A20 2.14966 0.00000 0.00003 -0.00001 0.00002 2.14969 A21 2.17259 0.00001 -0.00001 0.00003 0.00003 2.17262 A22 1.95427 0.00000 0.00004 0.00002 0.00007 1.95434 A23 2.12448 0.00000 -0.00006 0.00000 -0.00007 2.12441 A24 2.03573 0.00000 0.00002 -0.00002 -0.00001 2.03572 A25 1.72595 0.00000 -0.00001 0.00001 0.00000 1.72595 A26 1.93164 0.00000 -0.00001 -0.00002 -0.00002 1.93161 A27 1.93301 0.00000 0.00001 -0.00003 -0.00002 1.93299 A28 1.99134 0.00000 -0.00001 0.00001 -0.00001 1.99133 A29 2.00357 0.00000 0.00000 0.00003 0.00003 2.00360 A30 1.87556 0.00000 0.00002 0.00000 0.00002 1.87558 A31 2.06941 -0.00001 -0.00003 -0.00003 -0.00006 2.06935 A32 2.08397 0.00001 0.00001 0.00003 0.00004 2.08401 A33 2.12813 0.00000 0.00002 0.00000 0.00001 2.12815 A34 1.96796 0.00000 -0.00003 -0.00001 -0.00003 1.96793 A35 1.89465 0.00000 0.00006 0.00001 0.00007 1.89472 A36 1.92021 0.00000 -0.00002 -0.00003 -0.00005 1.92016 A37 1.91598 0.00000 -0.00001 0.00001 0.00000 1.91598 A38 1.90600 0.00000 0.00003 0.00001 0.00004 1.90604 A39 1.85567 0.00000 -0.00003 0.00001 -0.00002 1.85565 A40 2.16523 0.00000 0.00001 0.00000 0.00001 2.16524 A41 2.11311 0.00000 -0.00001 0.00001 0.00000 2.11310 A42 2.00478 0.00000 0.00001 -0.00001 0.00000 2.00478 A43 1.93634 0.00000 -0.00002 -0.00003 -0.00005 1.93629 A44 1.91878 0.00000 0.00003 0.00002 0.00004 1.91882 A45 1.91286 0.00000 -0.00003 0.00002 -0.00001 1.91285 A46 1.92524 0.00000 0.00003 0.00000 0.00003 1.92527 A47 1.91331 0.00000 0.00000 -0.00001 -0.00001 1.91330 A48 1.85561 0.00000 -0.00001 0.00000 -0.00001 1.85560 A49 1.96786 0.00000 -0.00003 -0.00001 -0.00004 1.96781 A50 1.91818 0.00000 -0.00001 -0.00001 -0.00002 1.91816 A51 1.89535 0.00000 0.00004 0.00002 0.00006 1.89542 A52 1.91445 0.00000 0.00001 0.00000 0.00001 1.91446 A53 1.91711 0.00000 0.00002 -0.00001 0.00001 1.91712 A54 1.84690 0.00000 -0.00002 0.00001 -0.00002 1.84689 A55 1.92833 0.00000 -0.00001 -0.00003 -0.00004 1.92829 A56 1.92684 0.00000 0.00002 0.00002 0.00004 1.92688 A57 1.91498 0.00000 -0.00001 0.00000 0.00000 1.91497 A58 1.92345 0.00000 0.00003 0.00000 0.00003 1.92348 A59 1.91319 0.00000 -0.00002 0.00000 -0.00002 1.91317 A60 1.85571 0.00000 -0.00001 0.00001 -0.00001 1.85570 D1 -0.62809 0.00000 -0.00001 0.00023 0.00022 -0.62787 D2 1.49279 0.00000 0.00003 0.00024 0.00026 1.49305 D3 -2.77131 0.00000 -0.00001 0.00023 0.00022 -2.77109 D4 1.50058 0.00000 0.00002 0.00024 0.00026 1.50084 D5 -2.66173 0.00000 0.00005 0.00025 0.00030 -2.66143 D6 -0.64264 0.00000 0.00002 0.00024 0.00026 -0.64238 D7 -2.76262 0.00000 -0.00001 0.00024 0.00023 -2.76240 D8 -0.64175 0.00000 0.00002 0.00025 0.00027 -0.64148 D9 1.37734 0.00000 -0.00001 0.00024 0.00023 1.37757 D10 0.71128 0.00000 -0.00001 -0.00017 -0.00018 0.71110 D11 -1.38391 0.00000 0.00002 -0.00018 -0.00016 -1.38407 D12 2.82100 0.00000 -0.00002 -0.00014 -0.00016 2.82084 D13 -1.42522 0.00000 -0.00003 -0.00020 -0.00022 -1.42545 D14 2.76277 0.00000 0.00000 -0.00020 -0.00021 2.76257 D15 0.68450 0.00000 -0.00003 -0.00017 -0.00020 0.68430 D16 2.85094 0.00000 -0.00001 -0.00017 -0.00018 2.85076 D17 0.75575 0.00000 0.00002 -0.00018 -0.00016 0.75559 D18 -1.32252 0.00000 -0.00001 -0.00015 -0.00016 -1.32268 D19 0.74815 0.00000 0.00002 -0.00013 -0.00012 0.74803 D20 2.87614 0.00000 -0.00001 -0.00014 -0.00014 2.87600 D21 -1.34428 0.00000 0.00000 -0.00015 -0.00015 -1.34443 D22 -1.38023 0.00000 -0.00001 -0.00016 -0.00016 -1.38040 D23 0.74777 0.00000 -0.00003 -0.00016 -0.00019 0.74758 D24 2.81053 0.00000 -0.00002 -0.00018 -0.00020 2.81033 D25 2.89550 0.00000 0.00001 -0.00014 -0.00012 2.89538 D26 -1.25968 0.00000 -0.00001 -0.00014 -0.00015 -1.25983 D27 0.80308 0.00000 0.00000 -0.00016 -0.00016 0.80292 D28 -1.15383 0.00000 0.00003 0.00004 0.00006 -1.15377 D29 1.57754 0.00000 0.00000 0.00004 0.00004 1.57758 D30 3.05232 0.00000 0.00004 0.00003 0.00007 3.05239 D31 -0.49950 0.00000 0.00001 0.00004 0.00005 -0.49945 D32 0.90421 0.00000 0.00003 0.00005 0.00009 0.90429 D33 -2.64761 0.00000 0.00001 0.00006 0.00007 -2.64754 D34 1.58290 0.00000 -0.00002 0.00003 0.00001 1.58291 D35 -0.94550 0.00000 -0.00002 0.00004 0.00002 -0.94548 D36 -1.14173 0.00000 0.00000 0.00004 0.00003 -1.14170 D37 2.61306 0.00000 -0.00001 0.00005 0.00004 2.61310 D38 -0.04079 0.00000 -0.00001 0.00032 0.00032 -0.04047 D39 3.03983 0.00000 0.00000 0.00026 0.00026 3.04009 D40 2.62153 0.00000 -0.00004 0.00031 0.00027 2.62181 D41 -0.58103 0.00000 -0.00003 0.00024 0.00022 -0.58081 D42 -1.18814 0.00000 -0.00001 0.00003 0.00002 -1.18812 D43 0.86225 0.00000 -0.00003 0.00002 -0.00001 0.86224 D44 3.03797 0.00000 -0.00002 0.00005 0.00003 3.03801 D45 1.37392 0.00000 -0.00004 0.00002 -0.00002 1.37391 D46 -2.85888 0.00000 -0.00006 0.00002 -0.00005 -2.85892 D47 -0.68315 0.00000 -0.00005 0.00004 0.00000 -0.68316 D48 -2.90279 0.00000 -0.00007 -0.00008 -0.00016 -2.90295 D49 1.25354 0.00000 -0.00009 -0.00010 -0.00019 1.25335 D50 -0.77043 0.00000 -0.00008 -0.00009 -0.00017 -0.77060 D51 0.30139 0.00000 -0.00008 -0.00002 -0.00010 0.30129 D52 -1.82547 0.00000 -0.00010 -0.00003 -0.00013 -1.82560 D53 2.43375 0.00000 -0.00008 -0.00003 -0.00011 2.43364 D54 -3.11721 0.00000 0.00011 0.00009 0.00021 -3.11701 D55 0.03713 0.00000 0.00018 0.00005 0.00023 0.03735 D56 -0.03872 0.00000 0.00012 0.00002 0.00015 -0.03857 D57 3.11562 0.00000 0.00019 -0.00002 0.00017 3.11579 D58 -0.79774 0.00000 -0.00001 -0.00003 -0.00005 -0.79779 D59 -2.93205 0.00000 -0.00005 -0.00003 -0.00008 -2.93213 D60 1.31757 0.00000 -0.00004 -0.00005 -0.00009 1.31748 D61 1.31702 0.00000 0.00004 -0.00002 0.00002 1.31705 D62 -0.81728 0.00000 0.00000 -0.00002 -0.00002 -0.81730 D63 -2.85085 0.00000 0.00001 -0.00003 -0.00002 -2.85087 D64 -2.93808 0.00000 0.00001 0.00000 0.00002 -2.93806 D65 1.21080 0.00000 -0.00002 0.00000 -0.00002 1.21078 D66 -0.82276 0.00000 -0.00001 -0.00001 -0.00003 -0.82279 D67 0.27919 0.00000 -0.00006 0.00002 -0.00003 0.27916 D68 2.42088 0.00000 -0.00008 0.00002 -0.00006 2.42082 D69 -1.84954 0.00000 -0.00009 0.00003 -0.00006 -1.84959 D70 -2.87444 0.00000 -0.00012 0.00007 -0.00005 -2.87449 D71 -0.73274 0.00000 -0.00014 0.00006 -0.00008 -0.73283 D72 1.28002 0.00000 -0.00015 0.00007 -0.00008 1.27994 D73 1.04498 0.00000 0.00009 0.00007 0.00017 1.04515 D74 -3.10607 0.00000 0.00014 0.00007 0.00021 -3.10586 D75 -1.06642 0.00000 0.00013 0.00009 0.00022 -1.06619 D76 -3.10766 0.00000 0.00013 0.00008 0.00021 -3.10745 D77 -0.97553 0.00000 0.00018 0.00007 0.00025 -0.97528 D78 1.06412 0.00000 0.00017 0.00010 0.00027 1.06439 D79 -1.07006 0.00000 0.00014 0.00007 0.00021 -1.06985 D80 1.06206 0.00000 0.00019 0.00007 0.00025 1.06232 D81 3.10172 0.00000 0.00018 0.00009 0.00027 3.10199 D82 -0.76894 0.00000 -0.00005 -0.00007 -0.00012 -0.76907 D83 -2.90306 0.00000 -0.00009 -0.00008 -0.00017 -2.90323 D84 1.34352 0.00000 -0.00008 -0.00009 -0.00017 1.34335 D85 -2.91272 0.00000 -0.00002 -0.00006 -0.00008 -2.91280 D86 1.23634 0.00000 -0.00006 -0.00007 -0.00013 1.23622 D87 -0.80026 0.00000 -0.00005 -0.00008 -0.00012 -0.80038 D88 1.34746 0.00000 0.00000 -0.00006 -0.00007 1.34739 D89 -0.78666 0.00000 -0.00005 -0.00007 -0.00011 -0.78677 D90 -2.82327 0.00000 -0.00003 -0.00008 -0.00011 -2.82337 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001155 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-7.923617D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5575 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5808 -DE/DX = 0.0 ! ! R3 R(1,10) 1.105 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1033 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5771 -DE/DX = 0.0 ! ! R6 R(2,8) 1.107 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1032 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5013 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0994 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1036 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3779 -DE/DX = 0.0 ! ! R12 R(4,16) 1.4592 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4875 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0846 -DE/DX = 0.0 ! ! R15 R(6,13) 1.1034 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0995 -DE/DX = 0.0 ! ! R17 R(16,17) 1.5081 -DE/DX = 0.0 ! ! R18 R(16,18) 1.3498 -DE/DX = 0.0 ! ! R19 R(17,19) 1.536 -DE/DX = 0.0 ! ! R20 R(17,20) 1.1098 -DE/DX = 0.0 ! ! R21 R(17,21) 1.1089 -DE/DX = 0.0 ! ! R22 R(18,22) 1.4973 -DE/DX = 0.0 ! ! R23 R(18,23) 1.0899 -DE/DX = 0.0 ! ! R24 R(19,24) 1.5334 -DE/DX = 0.0 ! ! R25 R(19,25) 1.105 -DE/DX = 0.0 ! ! R26 R(19,26) 1.1072 -DE/DX = 0.0 ! ! R27 R(22,24) 1.5361 -DE/DX = 0.0 ! ! R28 R(22,27) 1.1086 -DE/DX = 0.0 ! ! R29 R(22,28) 1.111 -DE/DX = 0.0 ! ! R30 R(24,29) 1.1046 -DE/DX = 0.0 ! ! R31 R(24,30) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.8932 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.546 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.5185 -DE/DX = 0.0 ! ! A4 A(6,1,10) 107.6823 -DE/DX = 0.0 ! ! A5 A(6,1,11) 107.9522 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.8186 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.1215 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.2379 -DE/DX = 0.0 ! ! A9 A(1,2,9) 108.6079 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.4112 -DE/DX = 0.0 ! ! A11 A(3,2,9) 108.1461 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.8743 -DE/DX = 0.0 ! ! A13 A(2,3,4) 100.2966 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.9167 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.6253 -DE/DX = 0.0 ! ! A16 A(4,3,7) 114.9734 -DE/DX = 0.0 ! ! A17 A(4,3,15) 113.3209 -DE/DX = 0.0 ! ! A18 A(7,3,15) 106.6898 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.6122 -DE/DX = 0.0 ! ! A20 A(3,4,16) 123.1666 -DE/DX = 0.0 ! ! A21 A(5,4,16) 124.4802 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.9717 -DE/DX = 0.0 ! ! A23 A(4,5,12) 121.7238 -DE/DX = 0.0 ! ! A24 A(6,5,12) 116.6388 -DE/DX = 0.0 ! ! A25 A(1,6,5) 98.8898 -DE/DX = 0.0 ! ! A26 A(1,6,13) 110.6747 -DE/DX = 0.0 ! ! A27 A(1,6,14) 110.7534 -DE/DX = 0.0 ! ! A28 A(5,6,13) 114.0954 -DE/DX = 0.0 ! ! A29 A(5,6,14) 114.7961 -DE/DX = 0.0 ! ! A30 A(13,6,14) 107.4616 -DE/DX = 0.0 ! ! A31 A(4,16,17) 118.5684 -DE/DX = 0.0 ! ! A32 A(4,16,18) 119.4026 -DE/DX = 0.0 ! ! A33 A(17,16,18) 121.933 -DE/DX = 0.0 ! ! A34 A(16,17,19) 112.7559 -DE/DX = 0.0 ! ! A35 A(16,17,20) 108.5554 -DE/DX = 0.0 ! ! A36 A(16,17,21) 110.0199 -DE/DX = 0.0 ! ! A37 A(19,17,20) 109.7773 -DE/DX = 0.0 ! ! A38 A(19,17,21) 109.206 -DE/DX = 0.0 ! ! A39 A(20,17,21) 106.3222 -DE/DX = 0.0 ! ! A40 A(16,18,22) 124.0588 -DE/DX = 0.0 ! ! A41 A(16,18,23) 121.0721 -DE/DX = 0.0 ! ! A42 A(22,18,23) 114.8655 -DE/DX = 0.0 ! ! A43 A(17,19,24) 110.9438 -DE/DX = 0.0 ! ! A44 A(17,19,25) 109.9379 -DE/DX = 0.0 ! ! A45 A(17,19,26) 109.5986 -DE/DX = 0.0 ! ! A46 A(24,19,25) 110.3084 -DE/DX = 0.0 ! ! A47 A(24,19,26) 109.6244 -DE/DX = 0.0 ! ! A48 A(25,19,26) 106.3185 -DE/DX = 0.0 ! ! A49 A(18,22,24) 112.7498 -DE/DX = 0.0 ! ! A50 A(18,22,27) 109.9034 -DE/DX = 0.0 ! ! A51 A(18,22,28) 108.5957 -DE/DX = 0.0 ! ! A52 A(24,22,27) 109.6899 -DE/DX = 0.0 ! ! A53 A(24,22,28) 109.8426 -DE/DX = 0.0 ! ! A54 A(27,22,28) 105.8198 -DE/DX = 0.0 ! ! A55 A(19,24,22) 110.4853 -DE/DX = 0.0 ! ! A56 A(19,24,29) 110.4 -DE/DX = 0.0 ! ! A57 A(19,24,30) 109.7201 -DE/DX = 0.0 ! ! A58 A(22,24,29) 110.2055 -DE/DX = 0.0 ! ! A59 A(22,24,30) 109.6179 -DE/DX = 0.0 ! ! A60 A(29,24,30) 106.3243 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -35.9867 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 85.5305 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -158.7842 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 85.9769 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -152.5059 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -36.8206 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -158.2867 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -36.7696 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 78.9158 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 40.7533 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -79.2923 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 161.6315 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -81.6592 -DE/DX = 0.0 ! ! D14 D(10,1,6,13) 158.2952 -DE/DX = 0.0 ! ! D15 D(10,1,6,14) 39.219 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 163.3468 -DE/DX = 0.0 ! ! D17 D(11,1,6,13) 43.3012 -DE/DX = 0.0 ! ! D18 D(11,1,6,14) -75.775 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 42.8656 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 164.791 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) -77.0215 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -79.0815 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 42.8439 -DE/DX = 0.0 ! ! D24 D(8,2,3,15) 161.0314 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 165.9 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -72.1745 -DE/DX = 0.0 ! ! D27 D(9,2,3,15) 46.013 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -66.1097 -DE/DX = 0.0 ! ! D29 D(2,3,4,16) 90.3862 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) 174.8851 -DE/DX = 0.0 ! ! D31 D(7,3,4,16) -28.619 -DE/DX = 0.0 ! ! D32 D(15,3,4,5) 51.8072 -DE/DX = 0.0 ! ! D33 D(15,3,4,16) -151.6969 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 90.6932 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) -54.1731 -DE/DX = 0.0 ! ! D36 D(16,4,5,6) -65.4163 -DE/DX = 0.0 ! ! D37 D(16,4,5,12) 149.7173 -DE/DX = 0.0 ! ! D38 D(3,4,16,17) -2.3371 -DE/DX = 0.0 ! ! D39 D(3,4,16,18) 174.1695 -DE/DX = 0.0 ! ! D40 D(5,4,16,17) 150.2028 -DE/DX = 0.0 ! ! D41 D(5,4,16,18) -33.2906 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -68.0752 -DE/DX = 0.0 ! ! D43 D(4,5,6,13) 49.4033 -DE/DX = 0.0 ! ! D44 D(4,5,6,14) 174.063 -DE/DX = 0.0 ! ! D45 D(12,5,6,1) 78.7199 -DE/DX = 0.0 ! ! D46 D(12,5,6,13) -163.8016 -DE/DX = 0.0 ! ! D47 D(12,5,6,14) -39.1419 -DE/DX = 0.0 ! ! D48 D(4,16,17,19) -166.3178 -DE/DX = 0.0 ! ! D49 D(4,16,17,20) 71.8223 -DE/DX = 0.0 ! ! D50 D(4,16,17,21) -44.1427 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 17.2685 -DE/DX = 0.0 ! ! D52 D(18,16,17,20) -104.5914 -DE/DX = 0.0 ! ! D53 D(18,16,17,21) 139.4436 -DE/DX = 0.0 ! ! D54 D(4,16,18,22) -178.6031 -DE/DX = 0.0 ! ! D55 D(4,16,18,23) 2.1272 -DE/DX = 0.0 ! ! D56 D(17,16,18,22) -2.2185 -DE/DX = 0.0 ! ! D57 D(17,16,18,23) 178.5118 -DE/DX = 0.0 ! ! D58 D(16,17,19,24) -45.7073 -DE/DX = 0.0 ! ! D59 D(16,17,19,25) -167.994 -DE/DX = 0.0 ! ! D60 D(16,17,19,26) 75.4912 -DE/DX = 0.0 ! ! D61 D(20,17,19,24) 75.46 -DE/DX = 0.0 ! ! D62 D(20,17,19,25) -46.8267 -DE/DX = 0.0 ! ! D63 D(20,17,19,26) -163.3415 -DE/DX = 0.0 ! ! D64 D(21,17,19,24) -168.3394 -DE/DX = 0.0 ! ! D65 D(21,17,19,25) 69.3739 -DE/DX = 0.0 ! ! D66 D(21,17,19,26) -47.1409 -DE/DX = 0.0 ! ! D67 D(16,18,22,24) 15.9964 -DE/DX = 0.0 ! ! D68 D(16,18,22,27) 138.7064 -DE/DX = 0.0 ! ! D69 D(16,18,22,28) -105.9707 -DE/DX = 0.0 ! ! D70 D(23,18,22,24) -164.693 -DE/DX = 0.0 ! ! D71 D(23,18,22,27) -41.9831 -DE/DX = 0.0 ! ! D72 D(23,18,22,28) 73.3398 -DE/DX = 0.0 ! ! D73 D(17,19,24,22) 59.8731 -DE/DX = 0.0 ! ! D74 D(17,19,24,29) -177.9649 -DE/DX = 0.0 ! ! D75 D(17,19,24,30) -61.1011 -DE/DX = 0.0 ! ! D76 D(25,19,24,22) -178.0559 -DE/DX = 0.0 ! ! D77 D(25,19,24,29) -55.894 -DE/DX = 0.0 ! ! D78 D(25,19,24,30) 60.9698 -DE/DX = 0.0 ! ! D79 D(26,19,24,22) -61.3102 -DE/DX = 0.0 ! ! D80 D(26,19,24,29) 60.8517 -DE/DX = 0.0 ! ! D81 D(26,19,24,30) 177.7155 -DE/DX = 0.0 ! ! D82 D(18,22,24,19) -44.0572 -DE/DX = 0.0 ! ! D83 D(18,22,24,29) -166.3333 -DE/DX = 0.0 ! ! D84 D(18,22,24,30) 76.9779 -DE/DX = 0.0 ! ! D85 D(27,22,24,19) -166.8865 -DE/DX = 0.0 ! ! D86 D(27,22,24,29) 70.8373 -DE/DX = 0.0 ! ! D87 D(27,22,24,30) -45.8515 -DE/DX = 0.0 ! ! D88 D(28,22,24,19) 77.2038 -DE/DX = 0.0 ! ! D89 D(28,22,24,29) -45.0724 -DE/DX = 0.0 ! ! D90 D(28,22,24,30) -161.7612 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.790299 -1.487348 0.090647 2 6 0 -4.321246 -1.102207 -0.254697 3 6 0 -3.908084 0.406852 -0.056637 4 6 0 -4.565271 0.694124 1.262278 5 6 0 -5.928267 0.623103 1.073163 6 6 0 -6.453708 -0.746562 1.319468 7 1 0 -2.814433 0.518622 -0.064384 8 1 0 -3.645771 -1.715593 0.372158 9 1 0 -4.122477 -1.377941 -1.304185 10 1 0 -6.421259 -1.297263 -0.796342 11 1 0 -5.831573 -2.572559 0.285123 12 1 0 -6.428909 1.205598 0.307380 13 1 0 -6.118359 -1.193325 2.270979 14 1 0 -7.549098 -0.833892 1.281940 15 1 0 -4.295973 1.027693 -0.882434 16 6 0 -3.898146 0.500637 2.545510 17 6 0 -2.499284 -0.062959 2.553381 18 6 0 -4.515859 0.893825 3.679483 19 6 0 -2.051929 -0.523016 3.948948 20 1 0 -1.803560 0.713512 2.173027 21 1 0 -2.429735 -0.916082 1.848330 22 6 0 -3.916237 0.773073 5.046194 23 1 0 -5.518038 1.321515 3.654865 24 6 0 -2.400332 0.527496 5.010213 25 1 0 -0.965157 -0.722865 3.949427 26 1 0 -2.544754 -1.482303 4.199453 27 1 0 -4.132707 1.686826 5.635366 28 1 0 -4.420504 -0.059337 5.582035 29 1 0 -2.042511 0.204215 6.004018 30 1 0 -1.875477 1.475570 4.783778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557470 0.000000 3 C 2.674400 1.577083 0.000000 4 C 2.762649 2.363803 1.501318 0.000000 5 C 2.332032 2.705998 2.324726 1.377885 0.000000 6 C 1.580783 2.674299 3.115161 2.375930 1.487527 7 H 3.592176 2.221214 1.099375 2.203694 3.316760 8 H 2.174935 1.107003 2.181158 2.728467 3.342259 9 H 2.176961 1.103161 2.188110 3.328100 3.594000 10 H 1.104986 2.177494 3.125255 3.412950 2.725050 11 H 1.103272 2.175874 3.562794 3.637248 3.292812 12 H 2.776104 3.175553 2.669281 2.155594 1.084605 13 H 2.224392 3.101122 3.586596 2.644243 2.184103 14 H 2.222511 3.585007 4.072863 3.352379 2.189410 15 H 3.083070 2.220623 1.103559 2.187139 2.579232 16 C 3.682211 3.254118 2.603855 1.459170 2.510816 17 C 4.350255 3.504980 3.002938 2.551161 3.797322 18 C 4.491539 4.415857 3.816428 2.425944 2.976759 19 C 5.458189 4.812057 4.511616 3.875114 4.960819 20 H 5.007412 3.940739 3.081309 2.908072 4.269787 21 H 3.835255 2.834639 2.750376 2.738016 3.899962 22 C 5.760126 5.637389 5.115962 3.839987 4.455977 23 H 4.546150 4.753043 4.147747 2.650633 2.705781 24 C 6.305045 5.836533 5.287801 4.331483 5.287327 25 H 6.225480 5.392763 5.097610 4.710568 5.892112 26 H 5.236016 4.810389 4.851997 4.176879 5.065035 27 H 6.600522 6.519746 5.838465 4.505160 5.016895 28 H 5.837027 5.929997 5.681067 4.387364 4.803019 29 H 7.202447 6.787553 6.344522 5.393368 6.291891 30 H 6.791920 6.165464 5.357543 4.499623 5.560618 6 7 8 9 10 6 C 0.000000 7 H 4.093906 0.000000 8 H 3.117840 2.423512 0.000000 9 H 3.566067 2.616302 1.775213 0.000000 10 H 2.186545 4.103949 3.040349 2.355592 0.000000 11 H 2.188878 4.333669 2.349403 2.621836 1.773042 12 H 2.199061 3.697916 4.035271 3.819875 2.735429 13 H 1.103371 4.393246 3.161009 4.098710 3.083993 14 H 1.099506 5.104795 4.103786 4.327328 2.409563 15 H 3.556989 1.767292 3.085836 2.448479 3.151138 16 C 3.096705 2.826005 3.114294 4.289467 4.557030 17 C 4.198491 2.700046 2.967047 4.386884 5.303399 18 C 3.466381 4.129427 4.301688 5.491140 5.335206 19 C 5.132231 4.215833 4.093410 5.710820 6.496790 20 H 4.948157 2.462895 3.540822 4.673602 5.846666 21 H 4.062117 2.421743 2.072932 3.607913 4.803317 22 C 4.757787 5.234188 5.302191 6.707959 6.685556 23 H 3.256762 4.667647 4.848255 5.816084 5.242809 24 C 5.628026 5.091472 5.300389 6.816751 7.294771 25 H 6.086168 4.590401 4.579089 6.164270 7.254054 26 H 4.910758 4.717703 3.989342 5.726266 6.326096 27 H 5.471325 5.965710 6.286089 7.586189 7.450445 28 H 4.772386 5.898775 5.521432 7.017660 6.798468 29 H 6.504432 6.125374 6.162301 7.761398 8.226346 30 H 6.156258 5.030115 5.725369 7.089063 7.713007 11 12 13 14 15 11 H 0.000000 12 H 3.825151 0.000000 13 H 2.434781 3.115605 0.000000 14 H 2.639413 2.522719 1.776064 0.000000 15 H 4.084491 2.448821 4.265914 4.328144 0.000000 16 C 4.276917 3.451226 2.806104 4.087423 3.490968 17 C 4.748393 4.700608 3.801997 5.264173 4.027709 18 C 5.026788 3.889479 2.984641 4.234827 4.569175 19 C 5.648889 5.950385 4.449803 6.117878 5.548214 20 H 5.530581 5.011651 4.718380 6.016618 3.955588 21 H 4.093902 4.782201 3.723096 5.151255 3.836427 22 C 6.126138 5.381167 4.051899 5.472625 5.946231 23 H 5.159193 3.471135 2.932566 3.794964 4.708169 24 C 6.611371 6.229438 4.928321 6.501014 6.210229 25 H 6.366356 6.843688 5.440038 7.104653 6.124187 26 H 5.226261 6.120433 4.071016 5.828873 5.932319 27 H 7.046531 5.821646 4.853574 6.080959 6.553078 28 H 6.030313 5.784093 3.889952 5.373904 6.556409 29 H 7.400893 7.259128 5.700985 7.327904 7.292422 30 H 7.230210 6.390991 5.607067 7.055951 6.177811 16 17 18 19 20 16 C 0.000000 17 C 1.508150 0.000000 18 C 1.349838 2.500023 0.000000 19 C 2.534959 1.536029 2.854995 0.000000 20 H 2.138071 1.109778 3.107810 2.178206 0.000000 21 H 2.156243 1.108943 3.313729 2.170216 1.775697 22 C 2.515546 2.986775 1.497340 2.521793 3.566797 23 H 2.128042 3.498987 1.089903 3.937346 4.045103 24 C 2.884255 2.528725 2.525964 1.533376 2.905230 25 H 3.474243 2.176687 3.910760 1.104995 2.433453 26 H 2.915346 2.173972 3.130751 1.107186 3.078534 27 H 3.318022 3.902364 2.145025 3.472325 4.284863 28 H 3.131599 3.586620 2.130097 2.914124 4.366580 29 H 3.936054 3.490976 3.463592 2.179969 3.872076 30 H 3.170414 2.780445 2.920532 2.173113 2.720648 21 22 23 24 25 21 H 0.000000 22 C 3.910150 0.000000 23 H 4.219956 2.191428 0.000000 24 C 3.475959 1.536089 3.491064 0.000000 25 H 2.568449 3.485628 4.999499 2.179082 0.000000 26 H 2.421077 2.772121 4.122910 2.171977 1.770420 27 H 4.900703 1.108569 2.444377 2.176231 4.322311 28 H 4.317144 1.110998 2.612531 2.180011 3.878802 29 H 4.321429 2.179879 4.341217 1.104624 2.498302 30 H 3.826756 2.174181 3.816599 1.107064 2.521496 26 27 28 29 30 26 H 0.000000 27 H 3.824502 0.000000 28 H 2.730349 1.770524 0.000000 29 H 2.520525 2.589007 2.429481 0.000000 30 H 3.088427 2.421759 3.077388 1.770093 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.866516 -0.106156 0.995127 2 6 0 2.357651 1.217800 0.351771 3 6 0 1.692434 1.114845 -1.074439 4 6 0 0.844402 -0.109797 -0.887230 5 6 0 1.692562 -1.181017 -0.709243 6 6 0 2.009805 -1.407188 0.726354 7 1 0 1.136351 2.032116 -1.315295 8 1 0 1.611646 1.669845 1.033379 9 1 0 3.201944 1.924849 0.286847 10 1 0 3.893082 -0.299972 0.635140 11 1 0 2.932944 0.037719 2.086959 12 1 0 2.475782 -1.413020 -1.422762 13 1 0 1.124645 -1.433618 1.384550 14 1 0 2.600355 -2.311745 0.931147 15 1 0 2.463278 0.997258 -1.855346 16 6 0 -0.535062 -0.060850 -0.414089 17 6 0 -1.124174 1.277780 -0.045945 18 6 0 -1.266519 -1.194967 -0.385610 19 6 0 -2.438327 1.152840 0.739407 20 1 0 -1.296880 1.855824 -0.977420 21 1 0 -0.395615 1.861533 0.552544 22 6 0 -2.697438 -1.259210 0.050704 23 1 0 -0.833031 -2.151392 -0.677549 24 6 0 -3.369056 0.121716 0.089969 25 1 0 -2.937456 2.136955 0.797733 26 1 0 -2.220474 0.852207 1.782489 27 1 0 -3.266937 -1.932566 -0.621003 28 1 0 -2.740284 -1.728148 1.056974 29 1 0 -4.325141 0.065463 0.640360 30 1 0 -3.620964 0.441924 -0.939399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8410252 0.6067746 0.5378719 ********************************************************************** 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 -- -1.09735 -1.06630 -0.96896 -0.95946 -0.93317 Alpha occ. eigenvalues -- -0.90350 -0.80153 -0.77431 -0.75642 -0.72947 Alpha occ. eigenvalues -- -0.68859 -0.63074 -0.59284 -0.56150 -0.55658 Alpha occ. eigenvalues -- -0.55411 -0.53104 -0.52689 -0.51314 -0.49892 Alpha occ. eigenvalues -- -0.48040 -0.47426 -0.46903 -0.45481 -0.44779 Alpha occ. eigenvalues -- -0.43670 -0.42858 -0.41710 -0.41259 -0.40619 Alpha occ. eigenvalues -- -0.39824 -0.35330 -0.28093 Alpha virt. eigenvalues -- 0.00686 0.07626 0.13951 0.14616 0.14991 Alpha virt. eigenvalues -- 0.15395 0.15564 0.16863 0.17279 0.17819 Alpha virt. eigenvalues -- 0.18328 0.18939 0.19633 0.20315 0.21063 Alpha virt. eigenvalues -- 0.21272 0.21506 0.21579 0.22349 0.22406 Alpha virt. eigenvalues -- 0.22606 0.23038 0.23273 0.23516 0.23660 Alpha virt. eigenvalues -- 0.23751 0.23948 0.24119 0.24177 0.24462 Alpha virt. eigenvalues -- 0.24617 0.25081 0.25267 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09735 -1.06630 -0.96896 -0.95946 -0.93317 1 1 C 1S 0.27704 -0.17382 0.32212 -0.13118 -0.09172 2 1PX -0.05984 0.02799 -0.01383 -0.01458 0.01619 3 1PY -0.00075 0.00339 -0.07274 -0.10521 0.13316 4 1PZ -0.05709 0.03048 0.00676 0.00836 -0.02572 5 2 C 1S 0.29427 -0.15753 0.01871 -0.31295 0.24994 6 1PX -0.03194 0.00023 0.07329 -0.00440 -0.02453 7 1PY -0.06766 0.04127 -0.07118 -0.01855 0.05008 8 1PZ -0.03751 0.01435 0.09186 0.01487 -0.08188 9 3 C 1S 0.31639 -0.13758 -0.24578 -0.20651 0.32271 10 1PX -0.01656 -0.02173 0.07377 -0.05190 0.03501 11 1PY -0.07828 0.03579 0.01436 -0.06425 0.01989 12 1PZ 0.07077 -0.03097 0.00711 -0.05287 0.03037 13 4 C 1S 0.38524 -0.08993 -0.26296 0.18699 0.04813 14 1PX 0.06182 -0.11934 0.08718 -0.08993 0.06924 15 1PY -0.00026 0.00748 -0.09937 -0.15192 0.09698 16 1PZ 0.06233 -0.00359 0.00601 0.04029 -0.04873 17 5 C 1S 0.32593 -0.16048 0.08934 0.21526 -0.12796 18 1PX -0.02680 -0.01926 0.09165 -0.06892 -0.02440 19 1PY 0.10961 -0.04276 -0.07451 0.01059 0.05793 20 1PZ 0.06374 -0.03476 0.10951 0.03000 -0.10055 21 6 C 1S 0.28166 -0.16226 0.34340 0.13880 -0.30452 22 1PX -0.00343 -0.01374 0.05629 -0.04972 -0.00912 23 1PY 0.07936 -0.04256 0.03484 -0.02564 0.00618 24 1PZ -0.06274 0.03049 0.00744 -0.05458 0.01018 25 7 H 1S 0.11713 -0.03594 -0.13230 -0.10536 0.13706 26 8 H 1S 0.12753 -0.05587 -0.00905 -0.14371 0.09943 27 9 H 1S 0.10674 -0.06113 0.01194 -0.15217 0.12449 28 10 H 1S 0.11216 -0.07354 0.14660 -0.05948 -0.04127 29 11 H 1S 0.10141 -0.06535 0.14638 -0.06417 -0.04553 30 12 H 1S 0.11660 -0.06654 0.04571 0.06424 -0.04086 31 13 H 1S 0.11658 -0.05645 0.13135 0.07208 -0.13041 32 14 H 1S 0.09434 -0.05925 0.15875 0.05539 -0.14341 33 15 H 1S 0.12306 -0.06225 -0.08786 -0.08826 0.14623 34 16 C 1S 0.27595 0.23570 -0.30297 0.28296 -0.09997 35 1PX 0.04597 -0.13403 -0.06772 0.01739 0.00755 36 1PY -0.00268 0.00030 -0.07344 -0.19818 -0.10004 37 1PZ -0.00202 0.03150 0.02557 -0.03536 -0.03037 38 17 C 1S 0.19123 0.29644 -0.25062 -0.18295 -0.32366 39 1PX 0.01669 -0.07268 -0.08388 0.07470 0.03777 40 1PY -0.04592 -0.06494 0.03198 -0.08226 -0.01136 41 1PZ -0.00360 0.02036 0.03391 -0.05376 -0.03082 42 18 C 1S 0.16825 0.27934 -0.00252 0.38296 0.16305 43 1PX 0.03193 -0.06338 -0.13328 0.06810 -0.11751 44 1PY 0.06087 0.08142 -0.08198 0.03505 -0.06602 45 1PZ 0.00557 0.02960 0.03164 -0.01055 0.01845 46 19 C 1S 0.13140 0.35709 0.04167 -0.30754 -0.24113 47 1PX 0.02382 0.01325 -0.10033 0.00184 -0.09038 48 1PY -0.02103 -0.06515 -0.05612 -0.02170 -0.06688 49 1PZ -0.02677 -0.06139 0.00821 0.01766 0.01785 50 20 H 1S 0.07926 0.11693 -0.11408 -0.08846 -0.13619 51 21 H 1S 0.09222 0.09770 -0.12806 -0.10364 -0.13587 52 22 C 1S 0.10706 0.33673 0.27309 0.13851 0.36181 53 1PX 0.02399 0.02952 -0.04346 0.10115 -0.00197 54 1PY 0.03114 0.08712 0.02806 -0.05212 -0.01985 55 1PZ -0.00415 -0.00576 0.00631 -0.03369 -0.01438 56 23 H 1S 0.06442 0.08038 0.00521 0.17903 0.07595 57 24 C 1S 0.11143 0.36619 0.26035 -0.15699 0.12498 58 1PX 0.03646 0.08943 -0.00003 -0.00615 -0.02154 59 1PY 0.00026 -0.00886 -0.05781 -0.09616 -0.14516 60 1PZ 0.00479 0.01787 0.00759 -0.03628 -0.02721 61 25 H 1S 0.04728 0.13341 0.01649 -0.15025 -0.11916 62 26 H 1S 0.05523 0.14754 0.02119 -0.12621 -0.09826 63 27 H 1S 0.03688 0.12387 0.12413 0.06362 0.17499 64 28 H 1S 0.04201 0.13389 0.12082 0.05590 0.15981 65 29 H 1S 0.03853 0.13740 0.12256 -0.07561 0.06365 66 30 H 1S 0.04674 0.15077 0.10441 -0.06747 0.04919 6 7 8 9 10 O O O O O Eigenvalues -- -0.90350 -0.80153 -0.77431 -0.75642 -0.72947 1 1 C 1S -0.33549 -0.12344 -0.12465 -0.10071 0.36438 2 1PX -0.03308 -0.03968 -0.01664 -0.04924 0.16348 3 1PY -0.09365 -0.14041 0.05887 -0.15355 -0.09875 4 1PZ -0.04515 -0.01201 -0.06726 0.02629 0.10445 5 2 C 1S -0.28119 -0.14019 0.12873 -0.07266 -0.35797 6 1PX -0.07121 -0.06991 0.02122 -0.06850 0.05012 7 1PY 0.01104 0.03060 0.05419 0.06784 -0.21658 8 1PZ -0.12103 -0.10646 -0.03747 -0.14705 -0.03466 9 3 C 1S 0.14945 0.19890 0.01991 0.31510 0.17776 10 1PX -0.04510 -0.00944 0.12571 0.01637 -0.08408 11 1PY -0.10279 0.06923 0.02114 0.15922 -0.10593 12 1PZ -0.07597 -0.06452 0.01714 -0.07789 -0.19752 13 4 C 1S 0.25305 -0.16208 -0.13560 -0.15419 0.14321 14 1PX 0.18431 0.09890 0.17148 -0.09899 0.05113 15 1PY -0.06159 0.12937 -0.12724 0.17395 0.11339 16 1PZ -0.03779 -0.03587 -0.03361 -0.01305 -0.10252 17 5 C 1S 0.33854 -0.00946 0.18587 -0.27251 -0.14140 18 1PX -0.02805 0.11305 0.04283 0.03682 -0.01529 19 1PY 0.07935 -0.07868 -0.02138 -0.10804 0.11748 20 1PZ -0.04175 0.07723 -0.04425 0.14610 -0.11616 21 6 C 1S 0.03205 0.23830 -0.04937 0.30254 -0.16448 22 1PX -0.06801 0.01447 -0.03374 0.00147 0.15412 23 1PY -0.04502 -0.07696 -0.02456 -0.11530 0.13748 24 1PZ -0.12268 0.01611 -0.10578 0.15296 0.10190 25 7 H 1S 0.03919 0.14342 -0.02401 0.22066 0.07731 26 8 H 1S -0.14450 -0.05810 0.04459 -0.04747 -0.25183 27 9 H 1S -0.15130 -0.08067 0.08999 -0.03255 -0.22378 28 10 H 1S -0.15232 -0.05980 -0.05769 -0.06125 0.24746 29 11 H 1S -0.18600 -0.07501 -0.09216 -0.04388 0.22772 30 12 H 1S 0.15159 0.02314 0.12389 -0.15227 -0.04234 31 13 H 1S 0.00037 0.10367 -0.04143 0.19308 -0.11483 32 14 H 1S 0.00258 0.15068 -0.03343 0.21150 -0.08240 33 15 H 1S 0.08548 0.10750 0.05346 0.17020 0.13596 34 16 C 1S -0.22365 -0.16114 -0.19255 0.09105 -0.04684 35 1PX 0.12575 -0.08742 -0.14049 -0.06770 0.03035 36 1PY 0.03217 0.20686 -0.19531 -0.14540 -0.01924 37 1PZ -0.02846 0.05748 0.04679 -0.01050 -0.03802 38 17 C 1S -0.13347 0.30395 -0.06785 -0.20764 -0.05400 39 1PX -0.06508 0.06495 -0.18510 -0.04126 -0.05881 40 1PY 0.05419 0.08624 0.06889 -0.07969 0.01425 41 1PZ 0.03074 -0.02065 0.14964 0.00071 0.03201 42 18 C 1S -0.25949 -0.05640 0.28648 0.16342 0.05082 43 1PX -0.03340 -0.21600 -0.02499 0.12143 -0.04187 44 1PY -0.05864 -0.09060 -0.11600 0.06007 -0.05440 45 1PZ -0.00028 0.05647 0.01635 -0.02893 -0.00070 46 19 C 1S 0.16214 -0.15673 0.33001 0.08523 0.13077 47 1PX -0.10648 0.18325 0.06197 -0.11635 0.00439 48 1PY -0.02355 0.04864 0.11100 -0.03545 0.04461 49 1PZ 0.00930 -0.03544 0.10821 0.02667 0.06295 50 20 H 1S -0.05038 0.16667 -0.06652 -0.11017 -0.02828 51 21 H 1S -0.06309 0.18027 -0.03092 -0.13023 -0.04598 52 22 C 1S -0.00491 0.29515 -0.01459 -0.19769 0.04729 53 1PX -0.11973 0.01471 0.21870 0.07151 0.05740 54 1PY 0.05557 -0.12436 -0.11349 0.07954 -0.06415 55 1PZ 0.03044 -0.00312 -0.01195 -0.01740 0.00677 56 23 H 1S -0.09491 -0.03532 0.18365 0.07457 0.03779 57 24 C 1S 0.25970 -0.22326 -0.30726 0.08810 -0.11574 58 1PX -0.03119 0.05412 0.13756 -0.01455 0.05754 59 1PY 0.03926 -0.15826 0.10509 0.11858 0.02254 60 1PZ 0.02918 -0.04190 0.08421 0.02516 0.04711 61 25 H 1S 0.08883 -0.09489 0.19447 0.05186 0.08493 62 26 H 1S 0.06987 -0.07489 0.19729 0.04400 0.08822 63 27 H 1S 0.00327 0.17127 -0.02759 -0.13277 0.02491 64 28 H 1S 0.00373 0.15838 0.01037 -0.11876 0.04048 65 29 H 1S 0.13930 -0.13548 -0.18781 0.05131 -0.06947 66 30 H 1S 0.11160 -0.10942 -0.18496 0.04672 -0.08248 11 12 13 14 15 O O O O O Eigenvalues -- -0.68859 -0.63074 -0.59284 -0.56150 -0.55658 1 1 C 1S -0.06360 -0.01071 0.00440 -0.05556 -0.01029 2 1PX -0.12821 0.04888 -0.25534 0.14663 -0.04891 3 1PY 0.01400 -0.01212 0.02628 0.05583 0.08765 4 1PZ 0.07191 -0.07417 0.00638 0.00365 0.47333 5 2 C 1S 0.05884 0.01196 0.01323 0.04587 -0.05208 6 1PX -0.11367 0.05385 -0.15974 0.30501 -0.06216 7 1PY 0.02690 0.00310 -0.18398 0.12522 0.21042 8 1PZ 0.08258 -0.05523 0.00707 -0.06320 0.26805 9 3 C 1S -0.08561 0.01496 0.01165 -0.02756 0.00829 10 1PX -0.15473 0.06517 0.00601 0.14421 -0.07943 11 1PY -0.05088 0.01218 -0.22221 -0.04983 0.12905 12 1PZ 0.12684 -0.00707 0.11225 -0.12374 -0.24147 13 4 C 1S 0.24225 -0.06322 0.03066 0.13533 0.01895 14 1PX -0.14927 -0.03626 0.27935 -0.08920 0.05167 15 1PY 0.06405 0.03188 0.04182 -0.11538 -0.16256 16 1PZ 0.10346 0.02695 0.03248 -0.07667 -0.15695 17 5 C 1S -0.21835 0.05730 -0.10499 -0.04363 0.12171 18 1PX -0.20720 0.12029 -0.11405 -0.16513 -0.09871 19 1PY 0.08985 -0.05683 0.22025 0.03206 -0.02900 20 1PZ 0.13054 -0.00823 0.09134 -0.04573 -0.26543 21 6 C 1S 0.10828 -0.00898 0.02378 0.05144 -0.02801 22 1PX -0.12509 0.06566 -0.14721 -0.05898 -0.14412 23 1PY -0.00166 -0.02298 0.19724 -0.18386 -0.10592 24 1PZ 0.16217 -0.08626 0.11624 0.12568 0.22252 25 7 H 1S -0.03964 -0.01660 -0.14366 -0.08003 0.14698 26 8 H 1S 0.11650 -0.04479 0.02266 -0.12762 0.18370 27 9 H 1S -0.01991 0.03697 -0.15911 0.24822 0.02341 28 10 H 1S -0.12308 0.04331 -0.16683 0.06094 -0.15278 29 11 H 1S 0.01180 -0.05280 -0.00122 -0.01442 0.33455 30 12 H 1S -0.26297 0.09687 -0.18582 -0.08158 0.13964 31 13 H 1S 0.17138 -0.07041 0.12540 0.10537 0.16066 32 14 H 1S 0.02901 0.02043 -0.13762 0.12697 0.02298 33 15 H 1S -0.16441 0.04220 -0.03723 0.11802 0.07793 34 16 C 1S -0.01379 0.22784 -0.10058 0.05127 -0.05531 35 1PX 0.30219 -0.09977 -0.19591 0.03890 -0.06747 36 1PY 0.02709 0.08892 0.01700 -0.00338 -0.05796 37 1PZ -0.02833 0.10639 0.09797 -0.15117 0.00801 38 17 C 1S -0.12200 -0.10987 0.01516 -0.03150 0.01747 39 1PX 0.03730 0.03937 -0.15255 -0.26572 -0.00761 40 1PY 0.04586 -0.34042 -0.11573 -0.04092 0.02548 41 1PZ 0.11724 0.08626 0.00525 -0.17032 0.05579 42 18 C 1S -0.13251 -0.19559 0.04115 -0.13841 -0.00909 43 1PX -0.02560 -0.03832 -0.16564 -0.07372 0.01118 44 1PY -0.12221 0.34086 0.11726 0.13186 0.05969 45 1PZ 0.03498 0.13441 0.07321 -0.06439 0.02750 46 19 C 1S 0.17482 0.06601 -0.01112 0.08454 -0.02295 47 1PX -0.02042 0.06581 0.09046 0.00572 0.06994 48 1PY 0.07422 -0.21017 -0.13224 0.12603 -0.10275 49 1PZ 0.19551 0.17356 -0.17451 -0.19210 0.01047 50 20 H 1S -0.10648 -0.22083 -0.02455 0.09535 -0.01058 51 21 H 1S 0.02215 -0.12600 -0.09819 -0.23108 0.04892 52 22 C 1S 0.16543 0.09693 -0.01992 0.09865 -0.00466 53 1PX -0.06883 -0.04539 0.17480 -0.08949 0.00822 54 1PY -0.15831 0.10606 0.18138 -0.04026 0.10704 55 1PZ 0.09420 0.19425 -0.07798 -0.14266 0.07399 56 23 H 1S -0.01112 -0.31815 -0.10366 -0.15423 -0.03533 57 24 C 1S -0.14593 -0.09026 0.01670 -0.08701 0.02393 58 1PX 0.02874 0.18365 0.21366 0.18898 0.05773 59 1PY -0.04574 -0.13817 0.03181 0.02399 -0.06788 60 1PZ 0.13642 0.19198 -0.12609 -0.19669 0.04870 61 25 H 1S 0.13481 -0.10501 -0.11990 0.11166 -0.09788 62 26 H 1S 0.18150 0.18182 -0.08102 -0.10803 0.02519 63 27 H 1S 0.12300 -0.05940 -0.11356 0.15626 -0.08231 64 28 H 1S 0.17385 0.13063 -0.11537 -0.02878 0.01268 65 29 H 1S -0.03910 -0.08040 -0.16141 -0.22711 -0.00397 66 30 H 1S -0.15748 -0.21330 0.05797 0.06117 -0.04281 16 17 18 19 20 O O O O O Eigenvalues -- -0.55411 -0.53104 -0.52689 -0.51314 -0.49892 1 1 C 1S 0.01917 0.06977 -0.04238 0.01951 0.00416 2 1PX 0.00526 -0.15013 0.12372 0.24602 -0.07834 3 1PY 0.04720 -0.01926 -0.03797 -0.07556 0.21843 4 1PZ -0.06247 0.05599 -0.01576 -0.04537 0.03035 5 2 C 1S -0.03025 -0.05336 0.01333 -0.06107 -0.01708 6 1PX 0.23872 -0.13838 0.02837 0.07081 0.22482 7 1PY -0.06698 -0.05077 0.05632 0.16533 -0.09474 8 1PZ -0.15101 0.05188 -0.05294 -0.02745 0.10476 9 3 C 1S 0.02874 0.05071 -0.01453 -0.00735 -0.01250 10 1PX 0.34174 0.00346 0.03087 -0.18349 0.04535 11 1PY 0.03003 0.29302 -0.17176 0.31018 -0.03323 12 1PZ -0.14789 -0.06052 0.04823 0.01473 -0.21059 13 4 C 1S -0.07524 -0.13983 0.07871 0.06214 -0.03833 14 1PX 0.06755 -0.10359 0.06689 -0.10068 -0.07329 15 1PY -0.25116 -0.10526 0.04365 -0.11584 0.07986 16 1PZ 0.07322 0.11044 -0.04574 0.11574 0.00264 17 5 C 1S -0.03888 0.09744 -0.06947 0.06507 0.05599 18 1PX -0.23861 0.01989 -0.00334 -0.17491 0.05210 19 1PY 0.12472 -0.06515 0.05352 -0.01039 -0.10715 20 1PZ 0.13075 0.15358 -0.12135 0.21893 0.07174 21 6 C 1S 0.00466 -0.03309 0.00979 -0.01790 0.01047 22 1PX -0.23767 -0.10877 0.12403 -0.05134 -0.25889 23 1PY 0.12669 0.26865 -0.18126 0.02909 0.03147 24 1PZ 0.05042 -0.17805 0.12556 -0.20525 -0.06398 25 7 H 1S -0.06255 0.20542 -0.13532 0.25171 -0.01107 26 8 H 1S -0.20199 0.04895 0.00010 -0.02428 -0.10053 27 9 H 1S 0.09204 -0.13045 0.05165 0.09002 0.07102 28 10 H 1S 0.01871 -0.07754 0.07154 0.19452 -0.08749 29 11 H 1S -0.03074 0.06772 -0.03121 -0.02135 0.04296 30 12 H 1S -0.20889 0.00063 0.01002 -0.15729 0.04674 31 13 H 1S 0.15241 -0.03448 -0.00839 -0.06694 0.12828 32 14 H 1S -0.15446 -0.24401 0.17938 -0.07439 -0.12716 33 15 H 1S 0.24360 0.03468 -0.00138 -0.13294 0.13076 34 16 C 1S -0.02762 0.09595 -0.03050 -0.12979 0.05544 35 1PX -0.02410 -0.01910 0.01977 0.18781 0.05282 36 1PY -0.12503 -0.10632 -0.01948 0.02027 0.37442 37 1PZ 0.11375 0.00395 0.06818 0.02197 0.03648 38 17 C 1S 0.11402 -0.06800 0.01533 -0.00507 0.00512 39 1PX 0.04749 -0.04489 0.11535 -0.02249 0.20994 40 1PY 0.10984 -0.02429 -0.03355 0.05725 -0.29567 41 1PZ 0.13232 0.11299 0.41737 0.10800 -0.04692 42 18 C 1S -0.00886 -0.08567 0.03482 -0.00141 0.00059 43 1PX 0.18764 0.06223 -0.01047 -0.11716 -0.19092 44 1PY -0.00044 0.19248 -0.02540 -0.16012 -0.25577 45 1PZ 0.04689 -0.06978 -0.06839 0.05583 -0.02563 46 19 C 1S -0.07429 0.04697 -0.00648 0.01524 0.02599 47 1PX 0.13379 0.07513 0.27367 0.07274 -0.11952 48 1PY -0.02723 0.21615 -0.04078 -0.24202 -0.15815 49 1PZ 0.06747 0.05489 0.19175 -0.09124 0.11615 50 20 H 1S 0.01088 -0.09892 -0.26784 -0.03827 -0.10471 51 21 H 1S 0.14691 -0.01079 0.20839 0.05741 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56 57 58 59 60 V V V V V Eigenvalues -- 0.23273 0.23516 0.23660 0.23751 0.23948 1 1 C 1S -0.09803 -0.10606 -0.38345 0.33969 -0.05275 2 1PX -0.12248 0.05448 -0.26543 0.20066 0.00855 3 1PY 0.07183 -0.04690 0.00151 -0.00996 0.11409 4 1PZ 0.04168 -0.08170 -0.08795 0.08426 -0.04446 5 2 C 1S -0.18371 0.26465 0.20052 0.15623 -0.15639 6 1PX 0.09816 -0.01440 0.05955 -0.12226 -0.03539 7 1PY -0.11190 0.10318 0.08808 0.16410 -0.07148 8 1PZ -0.16953 0.06414 0.07289 -0.00585 -0.03187 9 3 C 1S -0.32851 -0.18646 -0.12382 -0.31851 0.07684 10 1PX -0.13437 -0.04761 0.01096 0.01854 0.01214 11 1PY 0.00365 0.08310 -0.12780 -0.20410 0.00457 12 1PZ 0.23707 0.01437 0.05271 0.09299 -0.00845 13 4 C 1S 0.07341 0.21863 -0.16387 -0.13071 -0.06425 14 1PX 0.12145 0.25446 -0.12109 -0.04546 0.00925 15 1PY -0.01836 -0.09282 0.17183 0.16542 -0.01261 16 1PZ -0.02716 0.02379 -0.03887 -0.05549 -0.00228 17 5 C 1S -0.02893 -0.26166 0.20300 0.10540 -0.17158 18 1PX 0.08304 0.08563 -0.11774 -0.12774 -0.18677 19 1PY -0.09667 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-0.02980 -0.03502 0.02187 0.03329 0.01716 59 1PY -0.04024 0.06667 0.01686 -0.00366 -0.01104 60 1PZ 0.05751 -0.02779 -0.01703 0.01526 -0.02116 61 25 H 1S -0.17969 0.08654 0.04947 -0.01609 -0.06977 62 26 H 1S 0.00870 -0.03675 0.00432 -0.01787 -0.08066 63 27 H 1S -0.04912 -0.12878 0.04457 0.02296 0.00262 64 28 H 1S 0.00642 -0.17618 0.01142 0.02739 0.00215 65 29 H 1S -0.04971 0.01603 0.02256 0.03539 0.03767 66 30 H 1S 0.04669 -0.02115 -0.01411 0.03810 0.00543 61 62 63 64 65 V V V V V Eigenvalues -- 0.24119 0.24177 0.24462 0.24617 0.25081 1 1 C 1S -0.00671 -0.06044 -0.01366 -0.01849 -0.02001 2 1PX -0.02245 0.00725 0.01411 -0.00426 -0.04637 3 1PY -0.01378 -0.04300 -0.02410 -0.02219 -0.02325 4 1PZ 0.00733 -0.03765 -0.01388 -0.00655 0.02048 5 2 C 1S 0.01268 0.16697 0.06308 0.08084 0.01076 6 1PX 0.00767 -0.02750 -0.01097 -0.01712 0.01947 7 1PY 0.00853 0.07247 0.01969 0.03947 -0.00169 8 1PZ 0.01343 0.10566 0.03616 0.05152 0.00186 9 3 C 1S 0.03327 0.11942 0.03262 0.04522 -0.01938 10 1PX 0.01696 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-0.00307 30 12 H 1S 0.01305 0.03558 -0.06328 0.09202 0.59338 31 13 H 1S 0.10491 -0.04013 -0.01976 0.04881 0.31788 32 14 H 1S 0.04725 0.00005 0.05012 0.00742 0.09219 33 15 H 1S -0.04126 -0.11416 -0.03405 -0.04931 0.02125 34 16 C 1S -0.10661 -0.01245 0.13059 -0.07228 0.08616 35 1PX 0.03520 0.05611 -0.12936 0.08106 0.08075 36 1PY 0.01875 -0.01804 -0.04930 -0.01003 0.07326 37 1PZ 0.01292 -0.04171 0.03380 -0.00882 -0.02747 38 17 C 1S 0.05278 -0.18450 -0.12283 -0.09699 -0.06476 39 1PX 0.05126 -0.02333 0.02949 -0.02349 -0.04775 40 1PY -0.00436 -0.16692 0.02233 -0.13168 0.00848 41 1PZ -0.09849 0.06222 -0.05248 -0.08515 0.02675 42 18 C 1S -0.01784 -0.14261 0.04829 -0.13668 0.09931 43 1PX 0.06105 -0.14688 -0.05050 -0.07506 0.00854 44 1PY 0.14744 0.22406 -0.29899 0.29289 -0.07955 45 1PZ -0.00184 0.11000 -0.03598 0.05362 -0.01588 46 19 C 1S 0.37809 -0.04499 0.35647 0.15555 -0.03237 47 1PX -0.07760 -0.04714 -0.01679 0.07456 0.00653 48 1PY 0.04967 0.08629 0.05699 0.09087 -0.02225 49 1PZ 0.20358 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0.01893 5 2 C 1S -0.10535 6 1PX 0.02393 7 1PY -0.04907 8 1PZ -0.08573 9 3 C 1S -0.14513 10 1PX -0.00521 11 1PY -0.01293 12 1PZ 0.07855 13 4 C 1S -0.06799 14 1PX 0.07908 15 1PY 0.12230 16 1PZ -0.05182 17 5 C 1S -0.00492 18 1PX -0.10506 19 1PY 0.04766 20 1PZ 0.04947 21 6 C 1S -0.00643 22 1PX 0.05123 23 1PY -0.02124 24 1PZ -0.00693 25 7 H 1S 0.11482 26 8 H 1S 0.15638 27 9 H 1S 0.05798 28 10 H 1S 0.00913 29 11 H 1S -0.02818 30 12 H 1S 0.09466 31 13 H 1S 0.03645 32 14 H 1S -0.03090 33 15 H 1S 0.12084 34 16 C 1S 0.14034 35 1PX 0.01710 36 1PY -0.32487 37 1PZ -0.05302 38 17 C 1S 0.35478 39 1PX 0.11742 40 1PY 0.12207 41 1PZ -0.03459 42 18 C 1S -0.29632 43 1PX -0.26780 44 1PY 0.03584 45 1PZ 0.08509 46 19 C 1S 0.03038 47 1PX -0.08852 48 1PY 0.00114 49 1PZ 0.04396 50 20 H 1S -0.26168 51 21 H 1S -0.31082 52 22 C 1S -0.18732 53 1PX 0.05390 54 1PY 0.07528 55 1PZ -0.02540 56 23 H 1S 0.32727 57 24 C 1S -0.03298 58 1PX 0.03444 59 1PY -0.06973 60 1PZ -0.00597 61 25 H 1S -0.04195 62 26 H 1S -0.03336 63 27 H 1S 0.14177 64 28 H 1S 0.14651 65 29 H 1S 0.03639 66 30 H 1S 0.04029 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09986 2 1PX 0.02724 1.07973 3 1PY -0.00474 -0.01905 0.97523 4 1PZ 0.02150 -0.04217 0.02483 1.09866 5 2 C 1S 0.21085 -0.18289 0.34369 -0.21135 1.09928 6 1PX 0.11897 -0.01064 0.22498 -0.09166 0.00495 7 1PY -0.40288 0.28140 -0.50228 0.32308 0.03135 8 1PZ 0.13816 -0.08891 0.25940 -0.03745 0.01587 9 3 C 1S -0.00213 0.00483 0.00198 0.01985 0.18946 10 1PX -0.00694 0.00110 -0.02030 0.01245 0.18596 11 1PY 0.01462 -0.00943 0.00211 -0.00517 0.01715 12 1PZ -0.00014 0.00785 -0.02462 0.02397 0.38772 13 4 C 1S -0.00910 0.00377 -0.01762 0.00415 -0.00098 14 1PX -0.03171 0.03133 0.03073 0.02019 -0.00005 15 1PY -0.02497 0.02275 0.01542 0.02108 0.00604 16 1PZ -0.06164 0.06979 0.11301 0.04615 -0.00808 17 5 C 1S -0.00264 -0.00612 0.00631 0.00482 -0.00941 18 1PX -0.00420 -0.01188 -0.01720 -0.03245 -0.03822 19 1PY -0.00428 -0.01135 -0.02042 -0.04657 -0.04817 20 1PZ 0.01024 -0.00510 -0.00565 -0.00883 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0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.878201 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867760 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.866905 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.862026 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.877869 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866599 Mulliken charges: 1 1 C -0.253488 2 C -0.247873 3 C -0.253157 4 C -0.017521 5 C -0.222238 6 C -0.220818 7 H 0.134167 8 H 0.129557 9 H 0.125647 10 H 0.127747 11 H 0.127577 12 H 0.138445 13 H 0.144092 14 H 0.127280 15 H 0.143407 16 C 0.012922 17 C -0.270832 18 C -0.184494 19 C -0.245034 20 H 0.141476 21 H 0.137017 22 C -0.252098 23 H 0.146058 24 C -0.248482 25 H 0.121799 26 H 0.132240 27 H 0.133095 28 H 0.137974 29 H 0.122131 30 H 0.133401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001835 2 C 0.007331 3 C 0.024418 4 C -0.017521 5 C -0.083793 6 C 0.050555 16 C 0.012922 17 C 0.007661 18 C -0.038435 19 C 0.009005 22 C 0.018971 24 C 0.007050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4078 Y= 1.0592 Z= 0.9929 Tot= 1.5080 N-N= 4.122175005433D+02 E-N=-7.406187366963D+02 KE=-4.347487042189D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097354 -1.161811 2 O -1.066297 -1.131090 3 O -0.968957 -1.029663 4 O -0.959455 -1.019033 5 O -0.933168 -0.997888 6 O -0.903498 -0.960113 7 O -0.801527 -0.852356 8 O -0.774311 -0.824545 9 O -0.756425 -0.812071 10 O -0.729474 -0.788568 11 O -0.688590 -0.741197 12 O -0.630742 -0.681428 13 O -0.592837 -0.624761 14 O -0.561501 -0.613965 15 O -0.556578 -0.593201 16 O -0.554113 -0.592393 17 O -0.531037 -0.573588 18 O -0.526895 -0.574158 19 O -0.513141 -0.551782 20 O -0.498918 -0.515412 21 O -0.480400 -0.519333 22 O -0.474259 -0.512814 23 O -0.469027 -0.488635 24 O -0.454813 -0.493831 25 O -0.447794 -0.498296 26 O -0.436697 -0.480757 27 O -0.428580 -0.473266 28 O -0.417101 -0.478468 29 O -0.412589 -0.473616 30 O -0.406191 -0.449142 31 O -0.398237 -0.443543 32 O -0.353305 -0.425561 33 O -0.280934 -0.361152 34 V 0.006858 -0.329733 35 V 0.076261 -0.289671 36 V 0.139508 -0.230208 37 V 0.146158 -0.228212 38 V 0.149909 -0.221249 39 V 0.153951 -0.213375 40 V 0.155641 -0.221432 41 V 0.168634 -0.223632 42 V 0.172787 -0.228559 43 V 0.178185 -0.225640 44 V 0.183283 -0.236989 45 V 0.189386 -0.210371 46 V 0.196327 -0.242244 47 V 0.203152 -0.263838 48 V 0.210635 -0.263581 49 V 0.212717 -0.255927 50 V 0.215061 -0.264467 51 V 0.215786 -0.251787 52 V 0.223489 -0.256870 53 V 0.224065 -0.255994 54 V 0.226059 -0.248345 55 V 0.230378 -0.229193 56 V 0.232725 -0.267126 57 V 0.235157 -0.252609 58 V 0.236595 -0.258701 59 V 0.237509 -0.258690 60 V 0.239477 -0.274284 61 V 0.241190 -0.272512 62 V 0.241770 -0.259870 63 V 0.244620 -0.256473 64 V 0.246168 -0.256614 65 V 0.250811 -0.252414 66 V 0.252666 -0.244025 Total kinetic energy from orbitals=-4.347487042189D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C12H18|FD915|13-Mar-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-5.7902986545,-1.487347512,0.090647 483|C,-4.32124606,-1.1022069459,-0.2546969927|C,-3.9080842092,0.406852 311,-0.0566365634|C,-4.5652706739,0.6941240094,1.2622780465|C,-5.92826 70527,0.6231028271,1.0731630722|C,-6.4537081891,-0.7465620203,1.319468 3467|H,-2.8144325244,0.5186219775,-0.0643835482|H,-3.6457712201,-1.715 5934353,0.3721580118|H,-4.1224766126,-1.3779407549,-1.3041848595|H,-6. 4212585512,-1.2972627173,-0.7963423174|H,-5.8315726707,-2.5725591033,0 .2851233789|H,-6.4289090424,1.205598227,0.3073799341|H,-6.1183587235,- 1.1933245598,2.2709790484|H,-7.5490976133,-0.8338921859,1.2819403933|H ,-4.2959729951,1.0276926672,-0.8824338812|C,-3.8981455923,0.5006365974 ,2.5455100528|C,-2.4992838899,-0.0629591137,2.5533812435|C,-4.51585871 89,0.8938249514,3.6794830631|C,-2.0519291398,-0.5230156902,3.948948123 3|H,-1.8035601296,0.7135116379,2.1730273865|H,-2.4297346672,-0.9160821 209,1.8483296309|C,-3.9162365425,0.7730732982,5.046194316|H,-5.5180380 641,1.3215153565,3.6548647235|C,-2.4003321001,0.5274959997,5.010213228 4|H,-0.9651568367,-0.7228651727,3.9494268944|H,-2.5447542295,-1.482302 8777,4.1994525391|H,-4.1327066836,1.6868257311,5.6353658823|H,-4.42050 43039,-0.0593368696,5.5820347464|H,-2.0425114421,0.2042149613,6.004017 9295|H,-1.8754771473,1.4755699067,4.7837779779||Version=EM64W-G09RevD. 01|State=1-A|HF=0.0659526|RMSD=5.672e-009|RMSF=6.083e-006|Dipole=0.231 9614,-0.5044028,-0.2092039|PG=C01 [X(C12H18)]||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 22:49:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.7902986545,-1.487347512,0.090647483 C,0,-4.32124606,-1.1022069459,-0.2546969927 C,0,-3.9080842092,0.406852311,-0.0566365634 C,0,-4.5652706739,0.6941240094,1.2622780465 C,0,-5.9282670527,0.6231028271,1.0731630722 C,0,-6.4537081891,-0.7465620203,1.3194683467 H,0,-2.8144325244,0.5186219775,-0.0643835482 H,0,-3.6457712201,-1.7155934353,0.3721580118 H,0,-4.1224766126,-1.3779407549,-1.3041848595 H,0,-6.4212585512,-1.2972627173,-0.7963423174 H,0,-5.8315726707,-2.5725591033,0.2851233789 H,0,-6.4289090424,1.205598227,0.3073799341 H,0,-6.1183587235,-1.1933245598,2.2709790484 H,0,-7.5490976133,-0.8338921859,1.2819403933 H,0,-4.2959729951,1.0276926672,-0.8824338812 C,0,-3.8981455923,0.5006365974,2.5455100528 C,0,-2.4992838899,-0.0629591137,2.5533812435 C,0,-4.5158587189,0.8938249514,3.6794830631 C,0,-2.0519291398,-0.5230156902,3.9489481233 H,0,-1.8035601296,0.7135116379,2.1730273865 H,0,-2.4297346672,-0.9160821209,1.8483296309 C,0,-3.9162365425,0.7730732982,5.046194316 H,0,-5.5180380641,1.3215153565,3.6548647235 C,0,-2.4003321001,0.5274959997,5.0102132284 H,0,-0.9651568367,-0.7228651727,3.9494268944 H,0,-2.5447542295,-1.4823028777,4.1994525391 H,0,-4.1327066836,1.6868257311,5.6353658823 H,0,-4.4205043039,-0.0593368696,5.5820347464 H,0,-2.0425114421,0.2042149613,6.0040179295 H,0,-1.8754771473,1.4755699067,4.7837779779 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5575 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5808 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.105 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1033 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5771 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.107 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1032 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5013 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0994 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3779 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.4592 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4875 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0846 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.1034 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.5081 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.3498 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.536 calculate D2E/DX2 analytically ! ! R20 R(17,20) 1.1098 calculate D2E/DX2 analytically ! ! R21 R(17,21) 1.1089 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.4973 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(19,24) 1.5334 calculate D2E/DX2 analytically ! ! R25 R(19,25) 1.105 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.1072 calculate D2E/DX2 analytically ! ! R27 R(22,24) 1.5361 calculate D2E/DX2 analytically ! ! R28 R(22,27) 1.1086 calculate D2E/DX2 analytically ! ! R29 R(22,28) 1.111 calculate D2E/DX2 analytically ! ! R30 R(24,29) 1.1046 calculate D2E/DX2 analytically ! ! R31 R(24,30) 1.1071 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.8932 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 108.546 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 108.5185 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 107.6823 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 107.9522 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.8186 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.1215 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.2379 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 108.6079 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.4112 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 108.1461 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.8743 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 100.2966 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 110.9167 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 110.6253 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 114.9734 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 113.3209 calculate D2E/DX2 analytically ! ! A18 A(7,3,15) 106.6898 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 107.6122 calculate D2E/DX2 analytically ! ! A20 A(3,4,16) 123.1666 calculate D2E/DX2 analytically ! ! A21 A(5,4,16) 124.4802 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 111.9717 calculate D2E/DX2 analytically ! ! A23 A(4,5,12) 121.7238 calculate D2E/DX2 analytically ! ! A24 A(6,5,12) 116.6388 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 98.8898 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 110.6747 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 110.7534 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 114.0954 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 114.7961 calculate D2E/DX2 analytically ! ! A30 A(13,6,14) 107.4616 calculate D2E/DX2 analytically ! ! A31 A(4,16,17) 118.5684 calculate D2E/DX2 analytically ! ! A32 A(4,16,18) 119.4026 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 121.933 calculate D2E/DX2 analytically ! ! A34 A(16,17,19) 112.7559 calculate D2E/DX2 analytically ! ! A35 A(16,17,20) 108.5554 calculate D2E/DX2 analytically ! ! A36 A(16,17,21) 110.0199 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 109.7773 calculate D2E/DX2 analytically ! ! A38 A(19,17,21) 109.206 calculate D2E/DX2 analytically ! ! A39 A(20,17,21) 106.3222 calculate D2E/DX2 analytically ! ! A40 A(16,18,22) 124.0588 calculate D2E/DX2 analytically ! ! A41 A(16,18,23) 121.0721 calculate D2E/DX2 analytically ! ! A42 A(22,18,23) 114.8655 calculate D2E/DX2 analytically ! ! A43 A(17,19,24) 110.9438 calculate D2E/DX2 analytically ! ! A44 A(17,19,25) 109.9379 calculate D2E/DX2 analytically ! ! A45 A(17,19,26) 109.5986 calculate D2E/DX2 analytically ! ! A46 A(24,19,25) 110.3084 calculate D2E/DX2 analytically ! ! A47 A(24,19,26) 109.6244 calculate D2E/DX2 analytically ! ! A48 A(25,19,26) 106.3185 calculate D2E/DX2 analytically ! ! A49 A(18,22,24) 112.7498 calculate D2E/DX2 analytically ! ! A50 A(18,22,27) 109.9034 calculate D2E/DX2 analytically ! ! A51 A(18,22,28) 108.5957 calculate D2E/DX2 analytically ! ! A52 A(24,22,27) 109.6899 calculate D2E/DX2 analytically ! ! A53 A(24,22,28) 109.8426 calculate D2E/DX2 analytically ! ! A54 A(27,22,28) 105.8198 calculate D2E/DX2 analytically ! ! A55 A(19,24,22) 110.4853 calculate D2E/DX2 analytically ! ! A56 A(19,24,29) 110.4 calculate D2E/DX2 analytically ! ! A57 A(19,24,30) 109.7201 calculate D2E/DX2 analytically ! ! A58 A(22,24,29) 110.2055 calculate D2E/DX2 analytically ! ! A59 A(22,24,30) 109.6179 calculate D2E/DX2 analytically ! ! A60 A(29,24,30) 106.3243 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -35.9867 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 85.5305 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -158.7842 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 85.9769 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -152.5059 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -36.8206 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -158.2867 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -36.7696 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 78.9158 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 40.7533 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) -79.2923 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) 161.6315 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -81.6592 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,13) 158.2952 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,14) 39.219 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) 163.3468 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,13) 43.3012 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,14) -75.775 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 42.8656 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 164.791 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) -77.0215 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -79.0815 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,7) 42.8439 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,15) 161.0314 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 165.9 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) -72.1745 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,15) 46.013 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -66.1097 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,16) 90.3862 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,5) 174.8851 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,16) -28.619 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,5) 51.8072 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,16) -151.6969 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 90.6932 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,12) -54.1731 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,6) -65.4163 calculate D2E/DX2 analytically ! ! D37 D(16,4,5,12) 149.7173 calculate D2E/DX2 analytically ! ! D38 D(3,4,16,17) -2.3371 calculate D2E/DX2 analytically ! ! D39 D(3,4,16,18) 174.1695 calculate D2E/DX2 analytically ! ! D40 D(5,4,16,17) 150.2028 calculate D2E/DX2 analytically ! ! D41 D(5,4,16,18) -33.2906 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) -68.0752 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,13) 49.4033 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,14) 174.063 calculate D2E/DX2 analytically ! ! D45 D(12,5,6,1) 78.7199 calculate D2E/DX2 analytically ! ! D46 D(12,5,6,13) -163.8016 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,14) -39.1419 calculate D2E/DX2 analytically ! ! D48 D(4,16,17,19) -166.3178 calculate D2E/DX2 analytically ! ! D49 D(4,16,17,20) 71.8223 calculate D2E/DX2 analytically ! ! D50 D(4,16,17,21) -44.1427 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 17.2685 calculate D2E/DX2 analytically ! ! D52 D(18,16,17,20) -104.5914 calculate D2E/DX2 analytically ! ! D53 D(18,16,17,21) 139.4436 calculate D2E/DX2 analytically ! ! D54 D(4,16,18,22) -178.6031 calculate D2E/DX2 analytically ! ! D55 D(4,16,18,23) 2.1272 calculate D2E/DX2 analytically ! ! D56 D(17,16,18,22) -2.2185 calculate D2E/DX2 analytically ! ! D57 D(17,16,18,23) 178.5118 calculate D2E/DX2 analytically ! ! D58 D(16,17,19,24) -45.7073 calculate D2E/DX2 analytically ! ! D59 D(16,17,19,25) -167.994 calculate D2E/DX2 analytically ! ! D60 D(16,17,19,26) 75.4912 calculate D2E/DX2 analytically ! ! D61 D(20,17,19,24) 75.46 calculate D2E/DX2 analytically ! ! D62 D(20,17,19,25) -46.8267 calculate D2E/DX2 analytically ! ! D63 D(20,17,19,26) -163.3415 calculate D2E/DX2 analytically ! ! D64 D(21,17,19,24) -168.3394 calculate D2E/DX2 analytically ! ! D65 D(21,17,19,25) 69.3739 calculate D2E/DX2 analytically ! ! D66 D(21,17,19,26) -47.1409 calculate D2E/DX2 analytically ! ! D67 D(16,18,22,24) 15.9964 calculate D2E/DX2 analytically ! ! D68 D(16,18,22,27) 138.7064 calculate D2E/DX2 analytically ! ! D69 D(16,18,22,28) -105.9707 calculate D2E/DX2 analytically ! ! D70 D(23,18,22,24) -164.693 calculate D2E/DX2 analytically ! ! D71 D(23,18,22,27) -41.9831 calculate D2E/DX2 analytically ! ! D72 D(23,18,22,28) 73.3398 calculate D2E/DX2 analytically ! ! D73 D(17,19,24,22) 59.8731 calculate D2E/DX2 analytically ! ! D74 D(17,19,24,29) -177.9649 calculate D2E/DX2 analytically ! ! D75 D(17,19,24,30) -61.1011 calculate D2E/DX2 analytically ! ! D76 D(25,19,24,22) -178.0559 calculate D2E/DX2 analytically ! ! D77 D(25,19,24,29) -55.894 calculate D2E/DX2 analytically ! ! D78 D(25,19,24,30) 60.9698 calculate D2E/DX2 analytically ! ! D79 D(26,19,24,22) -61.3102 calculate D2E/DX2 analytically ! ! D80 D(26,19,24,29) 60.8517 calculate D2E/DX2 analytically ! ! D81 D(26,19,24,30) 177.7155 calculate D2E/DX2 analytically ! ! D82 D(18,22,24,19) -44.0572 calculate D2E/DX2 analytically ! ! D83 D(18,22,24,29) -166.3333 calculate D2E/DX2 analytically ! ! D84 D(18,22,24,30) 76.9779 calculate D2E/DX2 analytically ! ! D85 D(27,22,24,19) -166.8865 calculate D2E/DX2 analytically ! ! D86 D(27,22,24,29) 70.8373 calculate D2E/DX2 analytically ! ! D87 D(27,22,24,30) -45.8515 calculate D2E/DX2 analytically ! ! D88 D(28,22,24,19) 77.2038 calculate D2E/DX2 analytically ! ! D89 D(28,22,24,29) -45.0724 calculate D2E/DX2 analytically ! ! D90 D(28,22,24,30) -161.7612 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 -5.790299 -1.487348 0.090647 2 6 0 -4.321246 -1.102207 -0.254697 3 6 0 -3.908084 0.406852 -0.056637 4 6 0 -4.565271 0.694124 1.262278 5 6 0 -5.928267 0.623103 1.073163 6 6 0 -6.453708 -0.746562 1.319468 7 1 0 -2.814433 0.518622 -0.064384 8 1 0 -3.645771 -1.715593 0.372158 9 1 0 -4.122477 -1.377941 -1.304185 10 1 0 -6.421259 -1.297263 -0.796342 11 1 0 -5.831573 -2.572559 0.285123 12 1 0 -6.428909 1.205598 0.307380 13 1 0 -6.118359 -1.193325 2.270979 14 1 0 -7.549098 -0.833892 1.281940 15 1 0 -4.295973 1.027693 -0.882434 16 6 0 -3.898146 0.500637 2.545510 17 6 0 -2.499284 -0.062959 2.553381 18 6 0 -4.515859 0.893825 3.679483 19 6 0 -2.051929 -0.523016 3.948948 20 1 0 -1.803560 0.713512 2.173027 21 1 0 -2.429735 -0.916082 1.848330 22 6 0 -3.916237 0.773073 5.046194 23 1 0 -5.518038 1.321515 3.654865 24 6 0 -2.400332 0.527496 5.010213 25 1 0 -0.965157 -0.722865 3.949427 26 1 0 -2.544754 -1.482303 4.199453 27 1 0 -4.132707 1.686826 5.635366 28 1 0 -4.420504 -0.059337 5.582035 29 1 0 -2.042511 0.204215 6.004018 30 1 0 -1.875477 1.475570 4.783778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557470 0.000000 3 C 2.674400 1.577083 0.000000 4 C 2.762649 2.363803 1.501318 0.000000 5 C 2.332032 2.705998 2.324726 1.377885 0.000000 6 C 1.580783 2.674299 3.115161 2.375930 1.487527 7 H 3.592176 2.221214 1.099375 2.203694 3.316760 8 H 2.174935 1.107003 2.181158 2.728467 3.342259 9 H 2.176961 1.103161 2.188110 3.328100 3.594000 10 H 1.104986 2.177494 3.125255 3.412950 2.725050 11 H 1.103272 2.175874 3.562794 3.637248 3.292812 12 H 2.776104 3.175553 2.669281 2.155594 1.084605 13 H 2.224392 3.101122 3.586596 2.644243 2.184103 14 H 2.222511 3.585007 4.072863 3.352379 2.189410 15 H 3.083070 2.220623 1.103559 2.187139 2.579232 16 C 3.682211 3.254118 2.603855 1.459170 2.510816 17 C 4.350255 3.504980 3.002938 2.551161 3.797322 18 C 4.491539 4.415857 3.816428 2.425944 2.976759 19 C 5.458189 4.812057 4.511616 3.875114 4.960819 20 H 5.007412 3.940739 3.081309 2.908072 4.269787 21 H 3.835255 2.834639 2.750376 2.738016 3.899962 22 C 5.760126 5.637389 5.115962 3.839987 4.455977 23 H 4.546150 4.753043 4.147747 2.650633 2.705781 24 C 6.305045 5.836533 5.287801 4.331483 5.287327 25 H 6.225480 5.392763 5.097610 4.710568 5.892112 26 H 5.236016 4.810389 4.851997 4.176879 5.065035 27 H 6.600522 6.519746 5.838465 4.505160 5.016895 28 H 5.837027 5.929997 5.681067 4.387364 4.803019 29 H 7.202447 6.787553 6.344522 5.393368 6.291891 30 H 6.791920 6.165464 5.357543 4.499623 5.560618 6 7 8 9 10 6 C 0.000000 7 H 4.093906 0.000000 8 H 3.117840 2.423512 0.000000 9 H 3.566067 2.616302 1.775213 0.000000 10 H 2.186545 4.103949 3.040349 2.355592 0.000000 11 H 2.188878 4.333669 2.349403 2.621836 1.773042 12 H 2.199061 3.697916 4.035271 3.819875 2.735429 13 H 1.103371 4.393246 3.161009 4.098710 3.083993 14 H 1.099506 5.104795 4.103786 4.327328 2.409563 15 H 3.556989 1.767292 3.085836 2.448479 3.151138 16 C 3.096705 2.826005 3.114294 4.289467 4.557030 17 C 4.198491 2.700046 2.967047 4.386884 5.303399 18 C 3.466381 4.129427 4.301688 5.491140 5.335206 19 C 5.132231 4.215833 4.093410 5.710820 6.496790 20 H 4.948157 2.462895 3.540822 4.673602 5.846666 21 H 4.062117 2.421743 2.072932 3.607913 4.803317 22 C 4.757787 5.234188 5.302191 6.707959 6.685556 23 H 3.256762 4.667647 4.848255 5.816084 5.242809 24 C 5.628026 5.091472 5.300389 6.816751 7.294771 25 H 6.086168 4.590401 4.579089 6.164270 7.254054 26 H 4.910758 4.717703 3.989342 5.726266 6.326096 27 H 5.471325 5.965710 6.286089 7.586189 7.450445 28 H 4.772386 5.898775 5.521432 7.017660 6.798468 29 H 6.504432 6.125374 6.162301 7.761398 8.226346 30 H 6.156258 5.030115 5.725369 7.089063 7.713007 11 12 13 14 15 11 H 0.000000 12 H 3.825151 0.000000 13 H 2.434781 3.115605 0.000000 14 H 2.639413 2.522719 1.776064 0.000000 15 H 4.084491 2.448821 4.265914 4.328144 0.000000 16 C 4.276917 3.451226 2.806104 4.087423 3.490968 17 C 4.748393 4.700608 3.801997 5.264173 4.027709 18 C 5.026788 3.889479 2.984641 4.234827 4.569175 19 C 5.648889 5.950385 4.449803 6.117878 5.548214 20 H 5.530581 5.011651 4.718380 6.016618 3.955588 21 H 4.093902 4.782201 3.723096 5.151255 3.836427 22 C 6.126138 5.381167 4.051899 5.472625 5.946231 23 H 5.159193 3.471135 2.932566 3.794964 4.708169 24 C 6.611371 6.229438 4.928321 6.501014 6.210229 25 H 6.366356 6.843688 5.440038 7.104653 6.124187 26 H 5.226261 6.120433 4.071016 5.828873 5.932319 27 H 7.046531 5.821646 4.853574 6.080959 6.553078 28 H 6.030313 5.784093 3.889952 5.373904 6.556409 29 H 7.400893 7.259128 5.700985 7.327904 7.292422 30 H 7.230210 6.390991 5.607067 7.055951 6.177811 16 17 18 19 20 16 C 0.000000 17 C 1.508150 0.000000 18 C 1.349838 2.500023 0.000000 19 C 2.534959 1.536029 2.854995 0.000000 20 H 2.138071 1.109778 3.107810 2.178206 0.000000 21 H 2.156243 1.108943 3.313729 2.170216 1.775697 22 C 2.515546 2.986775 1.497340 2.521793 3.566797 23 H 2.128042 3.498987 1.089903 3.937346 4.045103 24 C 2.884255 2.528725 2.525964 1.533376 2.905230 25 H 3.474243 2.176687 3.910760 1.104995 2.433453 26 H 2.915346 2.173972 3.130751 1.107186 3.078534 27 H 3.318022 3.902364 2.145025 3.472325 4.284863 28 H 3.131599 3.586620 2.130097 2.914124 4.366580 29 H 3.936054 3.490976 3.463592 2.179969 3.872076 30 H 3.170414 2.780445 2.920532 2.173113 2.720648 21 22 23 24 25 21 H 0.000000 22 C 3.910150 0.000000 23 H 4.219956 2.191428 0.000000 24 C 3.475959 1.536089 3.491064 0.000000 25 H 2.568449 3.485628 4.999499 2.179082 0.000000 26 H 2.421077 2.772121 4.122910 2.171977 1.770420 27 H 4.900703 1.108569 2.444377 2.176231 4.322311 28 H 4.317144 1.110998 2.612531 2.180011 3.878802 29 H 4.321429 2.179879 4.341217 1.104624 2.498302 30 H 3.826756 2.174181 3.816599 1.107064 2.521496 26 27 28 29 30 26 H 0.000000 27 H 3.824502 0.000000 28 H 2.730349 1.770524 0.000000 29 H 2.520525 2.589007 2.429481 0.000000 30 H 3.088427 2.421759 3.077388 1.770093 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.866516 -0.106156 0.995127 2 6 0 2.357651 1.217800 0.351771 3 6 0 1.692434 1.114845 -1.074439 4 6 0 0.844402 -0.109797 -0.887230 5 6 0 1.692562 -1.181017 -0.709243 6 6 0 2.009805 -1.407188 0.726354 7 1 0 1.136351 2.032116 -1.315295 8 1 0 1.611646 1.669845 1.033379 9 1 0 3.201944 1.924849 0.286847 10 1 0 3.893082 -0.299972 0.635140 11 1 0 2.932944 0.037719 2.086959 12 1 0 2.475782 -1.413020 -1.422762 13 1 0 1.124645 -1.433618 1.384550 14 1 0 2.600355 -2.311745 0.931147 15 1 0 2.463278 0.997258 -1.855346 16 6 0 -0.535062 -0.060850 -0.414089 17 6 0 -1.124174 1.277780 -0.045945 18 6 0 -1.266519 -1.194967 -0.385610 19 6 0 -2.438327 1.152840 0.739407 20 1 0 -1.296880 1.855824 -0.977420 21 1 0 -0.395615 1.861533 0.552544 22 6 0 -2.697438 -1.259210 0.050704 23 1 0 -0.833031 -2.151392 -0.677549 24 6 0 -3.369056 0.121716 0.089969 25 1 0 -2.937456 2.136955 0.797733 26 1 0 -2.220474 0.852207 1.782489 27 1 0 -3.266937 -1.932566 -0.621003 28 1 0 -2.740284 -1.728148 1.056974 29 1 0 -4.325141 0.065463 0.640360 30 1 0 -3.620964 0.441924 -0.939399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8410252 0.6067746 0.5378719 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.416929712541 -0.200606430409 1.880518177182 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 4.455315501284 2.301309417243 0.664751503135 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.198237594635 2.106751103674 -2.030396127136 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.595687635790 -0.207486706806 -1.676622390919 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.198478271526 -2.231799169948 -1.340275394438 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.797980730712 -2.659200065330 1.372610656153 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.147392761348 3.840142797599 -2.485546570500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.045570328040 3.155550417380 1.952802469556 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 6.050797194401 3.637438176454 0.542062242458 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.356858531757 -0.566865605619 1.200240684634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 5.542460522304 0.071279282133 3.943780421493 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.678549206579 -2.670220786382 -2.688629854473 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.125270290053 -2.709144842707 2.616420109348 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 4.913958798267 -4.368564997331 1.759613033138 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 4.654920045576 1.884543578388 -3.506096515560 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 34 - 37 -1.011120416952 -0.114990745886 -0.782515182041 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -2.124381472102 2.414654771729 -0.086822687783 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 42 - 45 -2.393373864011 -2.258160919111 -0.728697276223 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 46 - 49 -4.607771043842 2.178552235981 1.397276213554 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -2.450747904986 3.506998182811 -1.847055869473 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 51 - 51 -0.747604551928 3.517787752707 1.044156219752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 52 - 55 -5.097419860407 -2.379562570097 0.095815926000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -1.574200492068 -4.065542157265 -1.280381268764 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C24 Shell 24 SP 6 bf 57 - 60 -6.366593456125 0.230009631353 0.170016301959 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H25 Shell 25 S 6 bf 61 - 61 -5.550987856671 4.038260253230 1.507496990802 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 -4.196087823212 1.610437346111 3.368415812594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 -6.173615791336 -3.652020429135 -1.173525494424 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 -5.178386369582 -3.265726021815 1.997390818109 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 -8.173332377887 0.123707651844 1.210105914799 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -6.842630508944 0.835116087244 -1.775207460147 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.2175005433 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: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\reactant_extension_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659526416616E-01 A.U. after 2 cycles NFock= 1 Conv=0.66D-09 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=1.97D-01 Max=4.32D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=3.08D-02 Max=3.54D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=8.67D-03 Max=1.51D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.46D-03 Max=1.91D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=2.98D-04 Max=3.79D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=5.96D-05 Max=5.04D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=1.02D-05 Max=5.68D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=1.35D-06 Max=9.11D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=1.98D-07 Max=1.18D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=2.75D-08 Max=1.47D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 0 RMS=4.25D-09 Max=2.39D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.17 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 -- -1.09735 -1.06630 -0.96896 -0.95946 -0.93317 Alpha occ. eigenvalues -- -0.90350 -0.80153 -0.77431 -0.75642 -0.72947 Alpha occ. eigenvalues -- -0.68859 -0.63074 -0.59284 -0.56150 -0.55658 Alpha occ. eigenvalues -- -0.55411 -0.53104 -0.52689 -0.51314 -0.49892 Alpha occ. eigenvalues -- -0.48040 -0.47426 -0.46903 -0.45481 -0.44779 Alpha occ. eigenvalues -- -0.43670 -0.42858 -0.41710 -0.41259 -0.40619 Alpha occ. eigenvalues -- -0.39824 -0.35330 -0.28093 Alpha virt. eigenvalues -- 0.00686 0.07626 0.13951 0.14616 0.14991 Alpha virt. eigenvalues -- 0.15395 0.15564 0.16863 0.17279 0.17819 Alpha virt. eigenvalues -- 0.18328 0.18939 0.19633 0.20315 0.21063 Alpha virt. eigenvalues -- 0.21272 0.21506 0.21579 0.22349 0.22406 Alpha virt. eigenvalues -- 0.22606 0.23038 0.23273 0.23516 0.23660 Alpha virt. eigenvalues -- 0.23751 0.23948 0.24119 0.24177 0.24462 Alpha virt. eigenvalues -- 0.24617 0.25081 0.25267 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09735 -1.06630 -0.96896 -0.95946 -0.93317 1 1 C 1S 0.27704 -0.17382 0.32212 -0.13118 -0.09172 2 1PX -0.05984 0.02799 -0.01383 -0.01458 0.01619 3 1PY -0.00075 0.00339 -0.07274 -0.10521 0.13316 4 1PZ -0.05709 0.03048 0.00676 0.00836 -0.02572 5 2 C 1S 0.29427 -0.15753 0.01871 -0.31295 0.24994 6 1PX -0.03194 0.00023 0.07329 -0.00440 -0.02453 7 1PY -0.06766 0.04127 -0.07118 -0.01855 0.05008 8 1PZ -0.03751 0.01435 0.09186 0.01487 -0.08188 9 3 C 1S 0.31639 -0.13758 -0.24578 -0.20651 0.32271 10 1PX -0.01656 -0.02173 0.07377 -0.05190 0.03501 11 1PY -0.07828 0.03579 0.01436 -0.06425 0.01989 12 1PZ 0.07077 -0.03097 0.00711 -0.05287 0.03037 13 4 C 1S 0.38524 -0.08993 -0.26296 0.18699 0.04813 14 1PX 0.06182 -0.11934 0.08718 -0.08993 0.06924 15 1PY -0.00026 0.00748 -0.09937 -0.15192 0.09698 16 1PZ 0.06233 -0.00359 0.00601 0.04029 -0.04873 17 5 C 1S 0.32593 -0.16048 0.08934 0.21526 -0.12796 18 1PX -0.02680 -0.01926 0.09165 -0.06892 -0.02440 19 1PY 0.10961 -0.04276 -0.07451 0.01059 0.05793 20 1PZ 0.06374 -0.03476 0.10951 0.03000 -0.10055 21 6 C 1S 0.28166 -0.16226 0.34340 0.13880 -0.30452 22 1PX -0.00343 -0.01374 0.05629 -0.04972 -0.00912 23 1PY 0.07936 -0.04256 0.03484 -0.02564 0.00618 24 1PZ -0.06274 0.03049 0.00744 -0.05458 0.01018 25 7 H 1S 0.11713 -0.03594 -0.13230 -0.10536 0.13706 26 8 H 1S 0.12753 -0.05587 -0.00905 -0.14371 0.09943 27 9 H 1S 0.10674 -0.06113 0.01194 -0.15217 0.12449 28 10 H 1S 0.11216 -0.07354 0.14660 -0.05948 -0.04127 29 11 H 1S 0.10141 -0.06535 0.14638 -0.06417 -0.04553 30 12 H 1S 0.11660 -0.06654 0.04571 0.06424 -0.04086 31 13 H 1S 0.11658 -0.05645 0.13135 0.07208 -0.13041 32 14 H 1S 0.09434 -0.05925 0.15875 0.05539 -0.14341 33 15 H 1S 0.12306 -0.06225 -0.08786 -0.08826 0.14623 34 16 C 1S 0.27595 0.23570 -0.30297 0.28296 -0.09997 35 1PX 0.04597 -0.13403 -0.06772 0.01739 0.00755 36 1PY -0.00268 0.00030 -0.07344 -0.19818 -0.10004 37 1PZ -0.00202 0.03150 0.02557 -0.03536 -0.03037 38 17 C 1S 0.19123 0.29644 -0.25062 -0.18295 -0.32366 39 1PX 0.01669 -0.07268 -0.08388 0.07470 0.03777 40 1PY -0.04592 -0.06494 0.03198 -0.08226 -0.01136 41 1PZ -0.00360 0.02036 0.03391 -0.05376 -0.03082 42 18 C 1S 0.16825 0.27934 -0.00252 0.38296 0.16305 43 1PX 0.03193 -0.06338 -0.13328 0.06810 -0.11751 44 1PY 0.06087 0.08142 -0.08198 0.03505 -0.06602 45 1PZ 0.00557 0.02960 0.03164 -0.01055 0.01845 46 19 C 1S 0.13140 0.35709 0.04167 -0.30754 -0.24113 47 1PX 0.02382 0.01325 -0.10033 0.00184 -0.09038 48 1PY -0.02103 -0.06515 -0.05612 -0.02170 -0.06688 49 1PZ -0.02677 -0.06139 0.00821 0.01766 0.01785 50 20 H 1S 0.07926 0.11693 -0.11408 -0.08846 -0.13619 51 21 H 1S 0.09222 0.09770 -0.12806 -0.10364 -0.13587 52 22 C 1S 0.10706 0.33673 0.27309 0.13851 0.36181 53 1PX 0.02399 0.02952 -0.04346 0.10115 -0.00197 54 1PY 0.03114 0.08712 0.02806 -0.05212 -0.01985 55 1PZ -0.00415 -0.00576 0.00631 -0.03369 -0.01438 56 23 H 1S 0.06442 0.08038 0.00521 0.17903 0.07595 57 24 C 1S 0.11143 0.36619 0.26035 -0.15699 0.12498 58 1PX 0.03646 0.08943 -0.00003 -0.00615 -0.02154 59 1PY 0.00026 -0.00886 -0.05781 -0.09616 -0.14516 60 1PZ 0.00479 0.01787 0.00759 -0.03628 -0.02721 61 25 H 1S 0.04728 0.13341 0.01649 -0.15025 -0.11916 62 26 H 1S 0.05523 0.14754 0.02119 -0.12621 -0.09826 63 27 H 1S 0.03688 0.12387 0.12413 0.06362 0.17499 64 28 H 1S 0.04201 0.13389 0.12082 0.05590 0.15981 65 29 H 1S 0.03853 0.13740 0.12256 -0.07561 0.06365 66 30 H 1S 0.04674 0.15077 0.10441 -0.06747 0.04919 6 7 8 9 10 O O O O O Eigenvalues -- -0.90350 -0.80153 -0.77431 -0.75642 -0.72947 1 1 C 1S -0.33549 -0.12344 -0.12465 -0.10071 0.36438 2 1PX -0.03308 -0.03968 -0.01664 -0.04924 0.16348 3 1PY -0.09365 -0.14041 0.05887 -0.15355 -0.09875 4 1PZ -0.04515 -0.01201 -0.06726 0.02629 0.10445 5 2 C 1S -0.28119 -0.14019 0.12873 -0.07266 -0.35797 6 1PX -0.07121 -0.06991 0.02122 -0.06850 0.05012 7 1PY 0.01104 0.03060 0.05419 0.06784 -0.21658 8 1PZ -0.12103 -0.10646 -0.03747 -0.14705 -0.03466 9 3 C 1S 0.14945 0.19890 0.01991 0.31510 0.17776 10 1PX -0.04510 -0.00944 0.12571 0.01637 -0.08408 11 1PY 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-0.00307 30 12 H 1S 0.01305 0.03558 -0.06328 0.09202 0.59338 31 13 H 1S 0.10491 -0.04013 -0.01976 0.04881 0.31788 32 14 H 1S 0.04725 0.00005 0.05012 0.00742 0.09219 33 15 H 1S -0.04126 -0.11416 -0.03405 -0.04931 0.02125 34 16 C 1S -0.10661 -0.01245 0.13059 -0.07228 0.08616 35 1PX 0.03520 0.05611 -0.12936 0.08106 0.08075 36 1PY 0.01875 -0.01804 -0.04930 -0.01003 0.07326 37 1PZ 0.01292 -0.04171 0.03380 -0.00882 -0.02747 38 17 C 1S 0.05278 -0.18450 -0.12283 -0.09699 -0.06476 39 1PX 0.05126 -0.02333 0.02949 -0.02349 -0.04775 40 1PY -0.00436 -0.16692 0.02233 -0.13168 0.00848 41 1PZ -0.09849 0.06222 -0.05248 -0.08515 0.02675 42 18 C 1S -0.01784 -0.14261 0.04829 -0.13668 0.09931 43 1PX 0.06105 -0.14688 -0.05050 -0.07506 0.00854 44 1PY 0.14744 0.22406 -0.29899 0.29289 -0.07955 45 1PZ -0.00184 0.11000 -0.03598 0.05362 -0.01588 46 19 C 1S 0.37809 -0.04499 0.35647 0.15555 -0.03237 47 1PX -0.07760 -0.04714 -0.01679 0.07456 0.00653 48 1PY 0.04966 0.08629 0.05699 0.09087 -0.02225 49 1PZ 0.20358 -0.16533 0.15549 0.15588 -0.01561 50 20 H 1S -0.08857 0.21680 0.04356 0.06374 0.04395 51 21 H 1S -0.00082 0.19030 0.09231 0.17468 0.04533 52 22 C 1S 0.28739 -0.18596 -0.32349 -0.03007 -0.02504 53 1PX -0.08924 -0.00730 0.10429 0.07791 -0.03286 54 1PY -0.11795 0.05636 0.23639 -0.12659 0.02590 55 1PZ 0.04390 -0.14515 0.01166 0.02642 0.01417 56 23 H 1S 0.11112 0.35164 -0.25882 0.35141 -0.14386 57 24 C 1S -0.30193 -0.21538 -0.03589 0.41238 -0.03023 58 1PX 0.12091 0.12303 -0.02874 -0.18940 0.02149 59 1PY -0.02825 -0.12177 -0.09376 0.01328 0.00887 60 1PZ -0.02867 0.22012 -0.06984 -0.14837 0.00277 61 25 H 1S -0.29908 -0.05974 -0.26097 -0.12261 0.03395 62 26 H 1S -0.37094 0.17286 -0.33262 -0.20071 0.02236 63 27 H 1S -0.25305 0.05062 0.35145 0.00892 0.02135 64 28 H 1S -0.24642 0.23067 0.26869 -0.02758 0.00943 65 29 H 1S 0.29131 0.10715 0.02821 -0.30327 0.02957 66 30 H 1S 0.21184 0.35106 -0.01718 -0.40360 0.01990 66 V Eigenvalues -- 0.25267 1 1 C 1S 0.01530 2 1PX -0.01830 3 1PY 0.03386 4 1PZ 0.01893 5 2 C 1S -0.10535 6 1PX 0.02393 7 1PY -0.04907 8 1PZ -0.08573 9 3 C 1S -0.14513 10 1PX -0.00521 11 1PY -0.01293 12 1PZ 0.07855 13 4 C 1S -0.06799 14 1PX 0.07908 15 1PY 0.12230 16 1PZ -0.05182 17 5 C 1S -0.00492 18 1PX -0.10506 19 1PY 0.04766 20 1PZ 0.04947 21 6 C 1S -0.00643 22 1PX 0.05123 23 1PY -0.02124 24 1PZ -0.00693 25 7 H 1S 0.11482 26 8 H 1S 0.15638 27 9 H 1S 0.05798 28 10 H 1S 0.00913 29 11 H 1S -0.02818 30 12 H 1S 0.09466 31 13 H 1S 0.03645 32 14 H 1S -0.03090 33 15 H 1S 0.12084 34 16 C 1S 0.14034 35 1PX 0.01710 36 1PY -0.32487 37 1PZ -0.05302 38 17 C 1S 0.35478 39 1PX 0.11742 40 1PY 0.12207 41 1PZ -0.03459 42 18 C 1S -0.29632 43 1PX -0.26780 44 1PY 0.03584 45 1PZ 0.08509 46 19 C 1S 0.03038 47 1PX -0.08852 48 1PY 0.00114 49 1PZ 0.04396 50 20 H 1S -0.26168 51 21 H 1S -0.31082 52 22 C 1S -0.18732 53 1PX 0.05390 54 1PY 0.07528 55 1PZ -0.02540 56 23 H 1S 0.32727 57 24 C 1S -0.03298 58 1PX 0.03444 59 1PY -0.06973 60 1PZ -0.00597 61 25 H 1S -0.04195 62 26 H 1S -0.03336 63 27 H 1S 0.14177 64 28 H 1S 0.14651 65 29 H 1S 0.03639 66 30 H 1S 0.04029 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09986 2 1PX 0.02724 1.07973 3 1PY -0.00474 -0.01905 0.97523 4 1PZ 0.02150 -0.04217 0.02483 1.09866 5 2 C 1S 0.21085 -0.18289 0.34369 -0.21135 1.09928 6 1PX 0.11897 -0.01064 0.22498 -0.09166 0.00495 7 1PY -0.40288 0.28140 -0.50228 0.32308 0.03135 8 1PZ 0.13816 -0.08891 0.25940 -0.03745 0.01587 9 3 C 1S -0.00213 0.00483 0.00198 0.01985 0.18946 10 1PX -0.00694 0.00110 -0.02030 0.01245 0.18596 11 1PY 0.01462 -0.00943 0.00211 -0.00517 0.01715 12 1PZ -0.00014 0.00785 -0.02462 0.02397 0.38772 13 4 C 1S -0.00910 0.00377 -0.01762 0.00415 -0.00098 14 1PX -0.03171 0.03133 0.03073 0.02019 -0.00005 15 1PY -0.02497 0.02275 0.01542 0.02108 0.00604 16 1PZ -0.06164 0.06979 0.11301 0.04615 -0.00808 17 5 C 1S -0.00264 -0.00612 0.00631 0.00482 -0.00941 18 1PX -0.00420 -0.01188 -0.01720 -0.03245 -0.03822 19 1PY -0.00428 -0.01135 -0.02042 -0.04657 -0.04817 20 1PZ 0.01024 -0.00510 -0.00565 -0.00883 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1.08523 47 1PX 0.00000 1.00569 48 1PY 0.00000 0.00000 1.07350 49 1PZ 0.00000 0.00000 0.00000 1.08061 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.85852 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 H 1S 0.86298 52 22 C 1S 0.00000 1.08081 53 1PX 0.00000 0.00000 1.01008 54 1PY 0.00000 0.00000 0.00000 1.03257 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.12863 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 23 H 1S 0.85394 57 24 C 1S 0.00000 1.08548 58 1PX 0.00000 0.00000 1.04725 59 1PY 0.00000 0.00000 0.00000 0.99236 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.12339 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.87820 62 26 H 1S 0.00000 0.86776 63 27 H 1S 0.00000 0.00000 0.86690 64 28 H 1S 0.00000 0.00000 0.00000 0.86203 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87787 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.86660 Gross orbital populations: 1 1 1 C 1S 1.09986 2 1PX 1.07973 3 1PY 0.97523 4 1PZ 1.09866 5 2 C 1S 1.09928 6 1PX 1.10078 7 1PY 1.03282 8 1PZ 1.01498 9 3 C 1S 1.09263 10 1PX 1.07888 11 1PY 1.05203 12 1PZ 1.02962 13 4 C 1S 1.10284 14 1PX 0.95296 15 1PY 0.94415 16 1PZ 1.01756 17 5 C 1S 1.12196 18 1PX 1.04973 19 1PY 1.06000 20 1PZ 0.99055 21 6 C 1S 1.08860 22 1PX 1.09279 23 1PY 1.02794 24 1PZ 1.01149 25 7 H 1S 0.86583 26 8 H 1S 0.87044 27 9 H 1S 0.87435 28 10 H 1S 0.87225 29 11 H 1S 0.87242 30 12 H 1S 0.86155 31 13 H 1S 0.85591 32 14 H 1S 0.87272 33 15 H 1S 0.85659 34 16 C 1S 1.09133 35 1PX 0.95093 36 1PY 0.95946 37 1PZ 0.98536 38 17 C 1S 1.08481 39 1PX 1.03712 40 1PY 1.04120 41 1PZ 1.10770 42 18 C 1S 1.11452 43 1PX 0.98642 44 1PY 1.04716 45 1PZ 1.03639 46 19 C 1S 1.08523 47 1PX 1.00569 48 1PY 1.07350 49 1PZ 1.08061 50 20 H 1S 0.85852 51 21 H 1S 0.86298 52 22 C 1S 1.08081 53 1PX 1.01008 54 1PY 1.03257 55 1PZ 1.12863 56 23 H 1S 0.85394 57 24 C 1S 1.08548 58 1PX 1.04725 59 1PY 0.99236 60 1PZ 1.12339 61 25 H 1S 0.87820 62 26 H 1S 0.86776 63 27 H 1S 0.86690 64 28 H 1S 0.86203 65 29 H 1S 0.87787 66 30 H 1S 0.86660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.253488 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.247873 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.253157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.017521 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.222238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220818 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861555 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.855908 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.872720 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856593 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.987078 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.270832 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.184494 19 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.245034 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858524 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862983 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.252098 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853942 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.248482 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.878201 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867760 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.866905 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.862026 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.877869 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866599 Mulliken charges: 1 1 C -0.253488 2 C -0.247873 3 C -0.253157 4 C -0.017521 5 C -0.222238 6 C -0.220818 7 H 0.134167 8 H 0.129557 9 H 0.125647 10 H 0.127747 11 H 0.127577 12 H 0.138445 13 H 0.144092 14 H 0.127280 15 H 0.143407 16 C 0.012922 17 C -0.270832 18 C -0.184494 19 C -0.245034 20 H 0.141476 21 H 0.137017 22 C -0.252098 23 H 0.146058 24 C -0.248482 25 H 0.121799 26 H 0.132240 27 H 0.133095 28 H 0.137974 29 H 0.122131 30 H 0.133401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001835 2 C 0.007331 3 C 0.024418 4 C -0.017521 5 C -0.083793 6 C 0.050555 16 C 0.012922 17 C 0.007661 18 C -0.038436 19 C 0.009005 22 C 0.018972 24 C 0.007050 APT charges: 1 1 C -0.271127 2 C -0.233748 3 C -0.161705 4 C -0.131835 5 C -0.220648 6 C -0.133083 7 H 0.117735 8 H 0.115838 9 H 0.123252 10 H 0.124460 11 H 0.114021 12 H 0.162680 13 H 0.109899 14 H 0.121589 15 H 0.135032 16 C 0.091616 17 C -0.298480 18 C -0.134690 19 C -0.216133 20 H 0.133512 21 H 0.129804 22 C -0.283578 23 H 0.110989 24 C -0.233638 25 H 0.113499 26 H 0.114701 27 H 0.135618 28 H 0.122438 29 H 0.117921 30 H 0.123980 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032646 2 C 0.005342 3 C 0.091063 4 C -0.131835 5 C -0.057968 6 C 0.098404 16 C 0.091616 17 C -0.035165 18 C -0.023701 19 C 0.012067 22 C -0.025522 24 C 0.008263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4078 Y= 1.0592 Z= 0.9929 Tot= 1.5080 N-N= 4.122175005433D+02 E-N=-7.406187366904D+02 KE=-4.347487042186D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097354 -1.161811 2 O -1.066297 -1.131090 3 O -0.968957 -1.029663 4 O -0.959455 -1.019033 5 O -0.933168 -0.997888 6 O -0.903498 -0.960113 7 O -0.801527 -0.852356 8 O -0.774311 -0.824545 9 O -0.756425 -0.812071 10 O -0.729474 -0.788568 11 O -0.688590 -0.741197 12 O -0.630742 -0.681428 13 O -0.592837 -0.624761 14 O -0.561501 -0.613965 15 O -0.556578 -0.593201 16 O -0.554113 -0.592393 17 O -0.531037 -0.573588 18 O -0.526895 -0.574158 19 O -0.513141 -0.551782 20 O -0.498918 -0.515412 21 O -0.480400 -0.519333 22 O -0.474259 -0.512814 23 O -0.469027 -0.488635 24 O -0.454813 -0.493831 25 O -0.447794 -0.498296 26 O -0.436697 -0.480757 27 O -0.428580 -0.473266 28 O -0.417101 -0.478468 29 O -0.412589 -0.473616 30 O -0.406191 -0.449142 31 O -0.398237 -0.443543 32 O -0.353305 -0.425561 33 O -0.280934 -0.361152 34 V 0.006858 -0.329733 35 V 0.076261 -0.289671 36 V 0.139508 -0.230208 37 V 0.146158 -0.228212 38 V 0.149909 -0.221249 39 V 0.153951 -0.213375 40 V 0.155641 -0.221432 41 V 0.168634 -0.223632 42 V 0.172787 -0.228559 43 V 0.178185 -0.225640 44 V 0.183283 -0.236989 45 V 0.189386 -0.210371 46 V 0.196327 -0.242244 47 V 0.203152 -0.263838 48 V 0.210635 -0.263581 49 V 0.212717 -0.255927 50 V 0.215061 -0.264467 51 V 0.215786 -0.251787 52 V 0.223489 -0.256870 53 V 0.224065 -0.255994 54 V 0.226059 -0.248345 55 V 0.230378 -0.229193 56 V 0.232725 -0.267126 57 V 0.235157 -0.252609 58 V 0.236595 -0.258701 59 V 0.237509 -0.258690 60 V 0.239477 -0.274284 61 V 0.241190 -0.272512 62 V 0.241770 -0.259870 63 V 0.244620 -0.256473 64 V 0.246168 -0.256614 65 V 0.250811 -0.252414 66 V 0.252666 -0.244025 Total kinetic energy from orbitals=-4.347487042186D+01 Exact polarizability: 137.027 -1.662 95.865 1.671 -3.018 64.607 Approx polarizability: 77.152 0.027 73.548 -1.457 -2.373 46.841 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.0845 -1.4682 -0.9876 0.1542 0.2786 0.6482 Low frequencies --- 31.1155 67.2872 101.8022 Diagonal vibrational polarizability: 12.4849895 10.0995570 10.9538646 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 -- 31.1154 67.2872 101.8022 Red. masses -- 3.0232 2.9261 2.4455 Frc consts -- 0.0017 0.0078 0.0149 IR Inten -- 0.0960 0.5148 0.6141 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 -0.03 0.16 0.01 -0.10 0.12 -0.03 -0.03 2 6 0.04 -0.05 0.09 0.09 0.00 -0.06 0.16 -0.02 -0.03 3 6 0.01 0.06 0.10 -0.05 -0.01 0.01 0.03 0.00 0.03 4 6 -0.01 0.06 0.02 -0.03 -0.02 0.09 -0.01 0.03 0.06 5 6 -0.01 0.04 -0.07 -0.01 -0.01 0.04 -0.04 0.01 0.08 6 6 0.03 -0.07 -0.10 0.12 0.01 0.01 0.00 0.03 0.07 7 1 0.02 0.09 0.18 -0.08 -0.02 0.06 0.05 0.02 0.08 8 1 0.07 -0.10 0.15 0.16 0.01 0.01 0.26 0.06 0.03 9 1 0.05 -0.05 0.12 0.08 0.01 -0.15 0.21 -0.08 -0.12 10 1 0.04 -0.09 -0.08 0.12 0.00 -0.21 0.08 -0.12 -0.10 11 1 0.09 -0.19 -0.02 0.28 0.02 -0.11 0.22 -0.01 -0.04 12 1 -0.03 0.10 -0.11 -0.06 0.00 -0.02 -0.04 0.00 0.07 13 1 0.05 -0.11 -0.08 0.17 0.04 0.09 0.03 0.13 0.11 14 1 0.02 -0.10 -0.19 0.12 0.01 -0.02 -0.07 -0.01 0.08 15 1 -0.01 0.11 0.07 -0.12 -0.01 -0.06 -0.03 -0.02 -0.03 16 6 -0.01 0.04 0.03 -0.02 -0.02 0.11 -0.03 0.04 -0.02 17 6 -0.08 0.05 -0.13 0.01 -0.02 0.17 -0.12 0.03 -0.13 18 6 0.05 0.00 0.14 -0.04 -0.01 0.04 -0.02 0.03 -0.03 19 6 -0.09 0.07 -0.14 -0.12 0.00 -0.03 -0.01 -0.05 0.04 20 1 -0.08 -0.06 -0.19 0.17 0.08 0.20 -0.29 -0.11 -0.18 21 1 -0.13 0.15 -0.17 -0.03 -0.14 0.32 -0.12 0.19 -0.28 22 6 0.05 -0.02 0.15 -0.07 0.01 -0.05 -0.04 -0.02 -0.11 23 1 0.09 0.00 0.23 -0.04 -0.01 0.03 0.03 0.03 0.03 24 6 -0.03 -0.05 -0.04 -0.05 0.03 -0.18 -0.06 -0.03 0.09 25 1 -0.15 0.06 -0.28 -0.10 0.02 -0.10 -0.03 -0.06 0.16 26 1 -0.10 0.22 -0.10 -0.28 -0.01 0.00 0.13 -0.10 -0.01 27 1 0.09 -0.15 0.24 -0.03 -0.01 -0.06 -0.01 0.09 -0.25 28 1 0.08 0.11 0.21 -0.15 0.06 -0.03 -0.09 -0.18 -0.19 29 1 -0.03 -0.04 -0.05 -0.14 0.06 -0.33 0.01 -0.10 0.21 30 1 -0.02 -0.20 -0.08 0.13 0.03 -0.22 -0.22 0.04 0.15 4 5 6 A A A Frequencies -- 128.4904 171.1269 210.2068 Red. masses -- 2.3935 1.8236 2.4014 Frc consts -- 0.0233 0.0315 0.0625 IR Inten -- 0.2322 0.3338 1.0798 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.04 -0.09 0.02 0.11 0.04 0.02 0.05 2 6 -0.16 0.01 0.10 0.08 0.02 -0.06 0.05 0.00 0.01 3 6 -0.05 -0.02 0.05 -0.04 0.01 -0.01 -0.01 -0.01 0.04 4 6 0.00 -0.06 0.03 0.00 -0.01 0.03 -0.01 -0.02 0.01 5 6 0.06 -0.02 0.00 0.06 0.03 -0.04 0.06 0.03 0.03 6 6 0.16 -0.02 -0.02 0.08 -0.06 -0.07 0.10 -0.02 0.01 7 1 -0.07 -0.05 0.00 -0.08 0.00 0.05 -0.03 -0.01 0.07 8 1 -0.30 -0.23 0.10 0.21 0.24 -0.07 0.10 0.05 0.02 9 1 -0.31 0.20 0.22 0.20 -0.14 -0.21 0.08 -0.03 -0.05 10 1 0.05 0.17 -0.19 0.03 0.06 0.42 0.07 0.04 0.14 11 1 0.21 -0.02 -0.04 -0.42 0.06 0.12 -0.05 0.03 0.06 12 1 0.05 0.05 -0.04 0.07 0.13 -0.07 0.10 0.13 0.03 13 1 0.20 -0.10 0.03 0.08 -0.25 -0.08 0.11 -0.10 0.02 14 1 0.24 0.02 -0.08 0.21 0.00 -0.16 0.16 0.01 -0.05 15 1 0.01 0.01 0.10 -0.11 0.04 -0.08 -0.04 0.02 0.01 16 6 -0.01 -0.06 0.00 0.00 -0.03 0.04 -0.04 -0.04 -0.08 17 6 0.00 -0.02 -0.10 -0.01 -0.02 -0.03 0.01 -0.04 0.01 18 6 -0.05 -0.03 0.03 -0.01 -0.02 0.08 -0.11 0.00 -0.22 19 6 0.06 0.03 0.00 0.01 0.00 0.01 -0.04 0.07 -0.06 20 1 -0.07 -0.12 -0.15 -0.05 -0.08 -0.06 0.11 0.03 0.03 21 1 0.03 0.05 -0.20 -0.01 0.03 -0.08 0.03 -0.14 0.09 22 6 -0.08 0.05 -0.05 -0.06 0.02 -0.04 -0.02 0.01 0.08 23 1 -0.06 -0.06 0.12 -0.01 -0.05 0.18 -0.20 0.03 -0.44 24 6 -0.02 0.08 0.03 -0.02 0.04 0.00 -0.06 -0.01 0.09 25 1 0.11 0.05 0.06 0.04 0.01 0.05 -0.03 0.09 -0.25 26 1 0.12 -0.01 -0.02 0.03 -0.04 0.00 -0.10 0.24 0.00 27 1 -0.08 0.14 -0.15 -0.02 0.09 -0.14 -0.16 -0.09 0.30 28 1 -0.17 -0.04 -0.10 -0.17 -0.05 -0.07 0.24 0.13 0.15 29 1 0.02 0.10 0.10 -0.02 0.05 0.00 0.01 -0.02 0.21 30 1 -0.08 0.12 0.06 -0.02 0.07 0.01 -0.19 -0.08 0.10 7 8 9 A A A Frequencies -- 249.8704 269.9790 350.6082 Red. masses -- 2.0103 2.0255 3.1647 Frc consts -- 0.0740 0.0870 0.2292 IR Inten -- 1.8681 0.2009 4.6906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 -0.02 -0.04 0.05 0.01 0.04 2 6 -0.05 -0.01 -0.02 0.03 0.02 0.01 0.06 0.00 0.04 3 6 0.07 -0.06 -0.07 -0.08 0.08 0.06 0.23 -0.05 -0.04 4 6 0.02 0.00 0.02 0.02 -0.01 -0.02 0.02 0.04 -0.12 5 6 -0.03 -0.04 0.00 0.04 0.02 -0.03 0.09 0.10 -0.07 6 6 0.05 -0.04 -0.02 -0.11 0.05 0.01 -0.03 0.09 -0.04 7 1 0.13 -0.05 -0.18 -0.17 0.06 0.18 0.39 0.00 -0.20 8 1 -0.14 -0.06 -0.08 0.12 0.07 0.07 -0.08 -0.09 -0.04 9 1 -0.09 0.04 0.06 0.07 -0.04 -0.06 0.00 0.08 0.18 10 1 0.00 0.06 0.06 -0.04 -0.08 -0.13 0.06 -0.02 0.06 11 1 -0.09 0.02 0.01 0.11 -0.03 -0.04 0.03 -0.02 0.05 12 1 -0.08 -0.10 -0.05 0.08 0.02 0.02 0.15 0.13 -0.01 13 1 0.08 -0.13 0.02 -0.18 0.21 -0.07 -0.11 0.20 -0.13 14 1 0.13 0.00 -0.08 -0.24 0.00 0.14 -0.15 0.03 0.04 15 1 0.12 -0.17 0.00 -0.14 0.22 -0.02 0.34 -0.22 0.09 16 6 0.03 0.07 0.06 0.02 -0.09 0.02 0.00 -0.06 -0.08 17 6 0.00 0.05 0.07 0.09 -0.07 0.01 -0.03 -0.09 0.03 18 6 0.06 0.06 0.03 0.01 -0.08 0.05 -0.07 -0.02 0.11 19 6 -0.09 0.07 -0.06 0.03 0.07 -0.08 -0.06 -0.06 0.01 20 1 0.10 0.10 0.08 0.22 -0.03 0.01 0.03 0.02 0.10 21 1 -0.05 0.01 0.17 0.10 -0.16 0.09 -0.01 -0.19 0.12 22 6 0.03 -0.02 -0.09 -0.03 -0.01 -0.06 -0.12 0.03 0.05 23 1 0.10 0.07 0.04 0.00 -0.10 0.11 -0.11 -0.08 0.23 24 6 -0.05 -0.07 0.10 0.01 0.00 0.08 -0.14 0.02 0.01 25 1 -0.14 0.06 -0.28 0.05 0.10 -0.30 0.02 -0.02 0.04 26 1 -0.16 0.27 0.02 -0.05 0.26 -0.01 -0.09 -0.11 0.00 27 1 0.11 0.09 -0.27 -0.01 0.12 -0.22 -0.07 0.03 0.01 28 1 -0.04 -0.21 -0.19 -0.15 -0.17 -0.14 -0.18 0.04 0.05 29 1 0.07 -0.18 0.29 0.10 -0.02 0.24 -0.14 0.04 0.03 30 1 -0.29 -0.06 0.16 -0.18 0.00 0.12 -0.15 0.02 0.02 10 11 12 A A A Frequencies -- 410.2721 422.5343 466.4055 Red. masses -- 2.9857 3.0816 2.7236 Frc consts -- 0.2961 0.3242 0.3491 IR Inten -- 7.4221 2.5959 5.0054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.04 0.01 -0.09 0.00 -0.01 0.05 -0.01 2 6 0.00 0.06 0.01 -0.06 -0.12 -0.07 0.02 0.06 0.04 3 6 0.02 0.01 0.02 -0.10 0.03 -0.09 -0.04 0.01 0.09 4 6 0.13 -0.05 0.05 0.07 -0.07 -0.08 0.05 -0.07 -0.02 5 6 0.07 -0.13 -0.10 0.21 0.08 0.07 -0.03 -0.15 -0.04 6 6 -0.05 0.03 -0.04 0.00 -0.08 0.10 0.02 0.02 -0.02 7 1 -0.05 -0.04 0.00 -0.28 -0.01 0.12 -0.15 -0.04 0.15 8 1 0.04 0.10 0.01 -0.11 -0.21 -0.06 0.13 0.16 0.08 9 1 0.03 0.03 -0.01 -0.10 -0.08 -0.03 0.07 -0.01 -0.07 10 1 -0.06 0.01 -0.08 0.00 -0.10 -0.03 -0.01 0.06 -0.02 11 1 -0.01 -0.01 -0.04 0.06 0.01 -0.02 0.00 0.00 0.00 12 1 -0.02 -0.28 -0.12 0.41 0.26 0.21 -0.10 -0.28 -0.07 13 1 -0.13 0.13 -0.14 -0.08 -0.01 -0.01 0.03 0.02 -0.01 14 1 -0.11 0.03 0.13 -0.09 -0.12 0.18 0.07 0.06 0.04 15 1 0.03 0.05 0.03 -0.18 0.30 -0.19 -0.05 0.14 0.06 16 6 0.15 -0.05 0.19 0.06 0.07 -0.05 0.03 0.08 -0.09 17 6 -0.07 -0.08 0.00 -0.04 0.03 0.02 0.09 0.08 -0.02 18 6 0.02 0.04 -0.08 0.04 0.09 0.03 -0.04 0.13 0.06 19 6 -0.08 -0.01 0.03 -0.07 -0.03 0.02 0.05 -0.13 -0.10 20 1 -0.23 -0.40 -0.18 -0.07 0.08 0.07 0.23 0.31 0.12 21 1 -0.18 0.24 -0.21 -0.09 0.02 0.08 0.05 -0.10 0.22 22 6 0.03 0.10 0.00 0.04 0.07 0.01 -0.05 0.00 0.04 23 1 -0.10 0.04 -0.27 0.04 0.07 0.10 -0.01 0.10 0.16 24 6 -0.10 0.04 -0.01 -0.09 0.01 0.00 -0.12 -0.05 -0.01 25 1 -0.01 0.02 0.04 -0.05 -0.03 0.09 0.07 -0.15 0.13 26 1 -0.10 -0.03 0.03 -0.06 -0.10 0.00 0.15 -0.34 -0.17 27 1 -0.01 0.00 0.14 0.10 0.01 0.01 0.04 -0.09 0.07 28 1 0.16 0.21 0.07 0.06 0.09 0.02 -0.01 0.04 0.06 29 1 -0.09 -0.03 0.01 -0.07 -0.06 0.02 -0.03 0.00 0.16 30 1 -0.14 0.06 0.01 -0.13 0.02 0.02 -0.28 -0.09 0.03 13 14 15 A A A Frequencies -- 499.8378 509.8630 558.4904 Red. masses -- 3.6210 3.2474 2.3689 Frc consts -- 0.5330 0.4974 0.4353 IR Inten -- 5.8288 3.2374 5.1244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 -0.09 0.08 0.00 0.07 -0.10 0.02 -0.11 2 6 -0.03 0.04 -0.06 -0.01 -0.09 0.00 0.01 0.14 0.03 3 6 0.07 0.10 -0.09 -0.05 -0.11 0.00 0.03 -0.08 0.07 4 6 0.03 0.13 0.13 -0.07 -0.08 0.01 0.02 -0.08 0.08 5 6 0.00 0.13 0.09 0.12 0.05 -0.10 0.14 -0.01 -0.02 6 6 -0.04 -0.13 0.05 -0.02 0.12 -0.06 -0.04 -0.09 -0.01 7 1 0.16 0.12 -0.22 -0.01 -0.09 0.00 0.05 -0.13 -0.16 8 1 -0.09 -0.01 -0.09 -0.06 -0.15 0.00 0.17 0.34 0.04 9 1 0.00 0.02 0.10 -0.09 0.00 -0.03 0.14 -0.02 -0.10 10 1 -0.13 -0.07 -0.23 0.12 0.00 0.20 -0.19 0.00 -0.38 11 1 0.04 -0.01 -0.11 -0.04 0.00 0.08 0.15 -0.07 -0.13 12 1 0.07 0.24 0.12 0.14 0.16 -0.10 0.31 0.26 0.07 13 1 0.02 -0.28 0.10 -0.17 0.36 -0.22 -0.11 -0.13 -0.11 14 1 0.05 -0.10 -0.10 -0.26 0.02 0.14 0.01 -0.03 0.10 15 1 0.07 -0.07 -0.06 -0.07 -0.14 -0.01 0.12 -0.21 0.16 16 6 0.05 -0.04 0.17 -0.02 0.05 0.17 -0.05 0.04 -0.07 17 6 0.12 0.00 -0.02 0.05 0.14 0.00 -0.04 0.05 0.00 18 6 -0.09 0.04 -0.01 -0.10 0.09 -0.02 -0.03 0.02 0.00 19 6 0.11 -0.10 -0.12 0.06 0.00 -0.04 -0.03 0.04 0.05 20 1 0.19 -0.11 -0.11 0.03 -0.01 -0.10 -0.06 0.13 0.06 21 1 0.05 0.10 -0.03 0.00 0.29 -0.09 0.00 -0.01 0.02 22 6 -0.10 -0.05 0.03 -0.07 -0.12 0.01 -0.02 -0.05 0.01 23 1 -0.15 0.06 -0.19 -0.08 0.17 -0.26 0.02 0.02 0.07 24 6 -0.06 -0.04 -0.01 0.07 -0.07 -0.01 0.05 -0.02 0.01 25 1 0.13 -0.10 0.01 -0.06 -0.06 -0.02 -0.09 0.01 -0.02 26 1 0.16 -0.21 -0.15 0.10 0.00 -0.05 -0.04 0.12 0.06 27 1 -0.10 -0.11 0.10 -0.07 -0.10 -0.02 -0.02 0.01 -0.05 28 1 -0.03 0.01 0.06 -0.06 -0.19 -0.03 -0.05 -0.12 -0.03 29 1 0.02 0.07 0.14 0.04 0.04 -0.04 -0.02 0.01 -0.12 30 1 -0.19 -0.08 0.01 0.14 -0.11 -0.04 0.20 -0.02 -0.03 16 17 18 A A A Frequencies -- 615.6922 669.1533 784.2588 Red. masses -- 2.1073 2.8111 1.6732 Frc consts -- 0.4707 0.7416 0.6064 IR Inten -- 7.1107 50.6239 12.7573 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 -0.02 -0.01 -0.01 -0.04 0.12 2 6 -0.02 -0.01 0.00 0.00 -0.02 -0.07 -0.09 -0.08 0.04 3 6 -0.05 -0.10 0.03 0.01 0.08 -0.06 -0.06 0.03 -0.08 4 6 -0.09 -0.01 0.12 0.12 0.06 0.30 0.04 0.05 0.05 5 6 0.01 0.06 -0.03 0.04 -0.09 -0.06 0.03 0.02 -0.04 6 6 -0.03 0.03 -0.04 -0.01 0.00 -0.04 0.04 0.06 0.01 7 1 0.08 -0.08 -0.14 -0.03 0.07 -0.02 0.09 0.06 -0.23 8 1 0.03 0.04 0.02 -0.23 -0.30 -0.10 0.18 0.29 0.03 9 1 -0.01 -0.02 -0.09 -0.16 0.16 0.19 0.16 -0.38 -0.28 10 1 0.00 0.00 -0.02 0.10 -0.01 0.25 -0.12 0.01 -0.30 11 1 0.02 -0.03 0.00 -0.25 0.06 0.01 0.45 -0.08 0.07 12 1 0.07 0.29 -0.04 -0.03 -0.05 -0.12 -0.16 -0.20 -0.14 13 1 -0.07 0.09 -0.09 -0.12 0.24 -0.15 0.00 -0.03 -0.05 14 1 -0.10 -0.01 0.00 -0.21 -0.06 0.18 0.05 0.05 -0.05 15 1 -0.03 -0.31 0.06 -0.12 0.04 -0.17 0.07 -0.12 0.05 16 6 -0.06 -0.01 0.03 -0.04 0.00 -0.11 0.02 0.01 -0.02 17 6 0.01 0.02 -0.01 -0.03 0.00 -0.03 0.00 -0.03 -0.01 18 6 0.10 -0.09 -0.02 -0.03 -0.02 -0.02 -0.01 0.03 -0.02 19 6 0.02 -0.02 -0.05 -0.01 0.02 0.02 0.01 -0.02 0.01 20 1 0.14 0.12 0.04 0.04 0.21 0.10 -0.02 0.01 0.02 21 1 0.03 -0.10 0.10 0.04 -0.20 0.10 0.01 -0.05 0.00 22 6 0.11 0.10 -0.05 -0.03 -0.03 0.01 -0.02 0.00 -0.01 23 1 0.15 -0.10 0.13 0.06 -0.07 0.26 0.04 -0.01 0.18 24 6 -0.05 0.04 -0.03 0.02 0.00 0.02 0.00 -0.01 0.01 25 1 0.07 -0.02 0.20 -0.03 0.01 0.00 0.01 0.00 -0.10 26 1 0.10 -0.24 -0.11 0.02 0.06 0.02 -0.02 0.09 0.04 27 1 0.07 -0.04 0.14 -0.08 -0.02 0.05 -0.04 -0.03 0.04 28 1 0.22 0.29 0.07 0.01 -0.02 0.01 0.05 0.02 0.01 29 1 0.10 -0.13 0.24 -0.03 0.04 -0.06 -0.03 0.03 -0.05 30 1 -0.37 0.07 0.08 0.12 0.00 -0.01 0.07 0.02 0.00 19 20 21 A A A Frequencies -- 796.0116 807.9317 834.7609 Red. masses -- 1.3148 1.9167 1.4819 Frc consts -- 0.4908 0.7372 0.6084 IR Inten -- 21.4950 16.5345 27.5372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.05 0.00 0.03 0.06 -0.05 -0.05 2 6 -0.02 -0.01 0.00 0.03 -0.01 0.00 -0.05 0.05 0.02 3 6 -0.02 0.00 -0.01 0.07 0.03 -0.03 -0.05 0.06 0.00 4 6 0.01 0.01 0.03 0.03 -0.02 -0.06 0.00 0.02 -0.06 5 6 0.00 0.00 0.00 0.06 -0.01 -0.02 0.04 0.02 0.05 6 6 0.01 0.00 0.00 0.01 0.01 0.03 0.05 -0.09 0.00 7 1 0.02 0.01 -0.06 -0.04 0.03 0.16 0.08 0.03 -0.32 8 1 0.03 0.04 0.01 -0.05 -0.01 -0.08 0.15 0.14 0.14 9 1 0.02 -0.05 -0.06 0.04 -0.02 0.12 0.04 -0.06 -0.14 10 1 0.00 0.01 -0.01 -0.10 -0.04 -0.17 0.16 0.10 0.24 11 1 0.03 -0.01 0.01 0.19 0.01 0.01 -0.32 -0.05 -0.02 12 1 -0.02 -0.01 -0.03 -0.08 -0.29 -0.06 -0.18 -0.31 -0.06 13 1 -0.01 0.03 -0.02 -0.01 -0.14 -0.02 -0.01 0.33 -0.02 14 1 -0.03 -0.01 0.02 0.13 0.08 0.02 -0.27 -0.23 0.21 15 1 0.01 -0.06 0.02 0.00 0.23 -0.11 0.19 -0.13 0.24 16 6 0.01 -0.01 0.00 -0.04 -0.04 0.08 0.00 -0.01 0.01 17 6 -0.03 -0.01 -0.05 -0.06 0.11 -0.02 -0.01 0.03 0.00 18 6 0.04 -0.02 0.02 -0.01 -0.11 -0.03 0.00 -0.02 0.00 19 6 -0.04 0.02 -0.05 -0.06 0.11 0.00 -0.01 0.03 0.00 20 1 0.18 0.10 0.00 0.18 0.23 0.04 0.03 0.04 0.01 21 1 -0.06 -0.15 0.15 -0.04 -0.08 0.16 0.00 0.00 0.01 22 6 0.05 0.03 0.10 -0.04 -0.07 -0.03 -0.02 -0.02 -0.01 23 1 -0.16 0.06 -0.53 0.05 -0.11 0.07 0.01 -0.02 0.04 24 6 -0.02 0.02 0.04 0.03 0.02 -0.01 0.01 0.00 -0.01 25 1 0.02 0.01 0.23 -0.13 0.02 0.46 -0.03 0.01 0.10 26 1 0.13 -0.19 -0.12 0.20 -0.23 -0.13 0.03 -0.04 -0.02 27 1 0.13 0.31 -0.30 -0.16 -0.11 0.14 -0.05 -0.06 0.06 28 1 -0.22 -0.32 -0.11 0.04 0.06 0.04 0.02 0.04 0.02 29 1 -0.11 0.08 -0.13 0.10 -0.05 0.12 0.04 -0.02 0.05 30 1 0.14 -0.11 -0.06 -0.11 0.00 0.03 -0.04 0.01 0.01 22 23 24 A A A Frequencies -- 872.8754 891.4147 900.4137 Red. masses -- 1.5721 3.2226 1.5115 Frc consts -- 0.7057 1.5087 0.7220 IR Inten -- 35.7377 9.2514 47.9850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.16 0.01 0.21 0.04 0.00 0.00 2 6 -0.01 0.00 0.00 0.09 0.22 0.08 -0.05 -0.02 0.02 3 6 0.01 0.03 -0.03 -0.09 -0.02 -0.16 0.01 0.06 -0.03 4 6 0.02 0.01 0.03 0.01 -0.02 -0.02 0.05 -0.01 -0.02 5 6 0.00 -0.04 -0.02 -0.03 -0.02 -0.01 -0.11 -0.11 -0.03 6 6 0.02 0.00 0.00 -0.11 -0.14 -0.05 0.00 0.03 -0.01 7 1 0.00 0.02 -0.03 -0.26 -0.16 -0.26 0.04 0.03 -0.14 8 1 0.01 0.05 -0.02 -0.11 0.01 -0.03 0.11 0.11 0.07 9 1 0.04 -0.06 -0.01 -0.13 0.41 0.05 0.05 -0.14 -0.14 10 1 -0.02 0.02 -0.05 0.02 -0.09 -0.07 0.08 0.07 0.09 11 1 0.08 -0.01 0.02 0.36 -0.21 0.17 -0.03 -0.01 0.02 12 1 0.05 0.06 0.00 0.01 0.01 0.01 0.47 0.60 0.31 13 1 -0.03 0.05 -0.06 -0.08 -0.16 -0.04 0.09 0.09 0.12 14 1 -0.02 -0.01 0.08 -0.19 -0.23 -0.26 -0.02 0.00 -0.08 15 1 0.02 0.05 -0.02 -0.09 0.01 -0.14 0.16 0.07 0.12 16 6 -0.05 0.01 -0.09 0.00 0.00 0.01 0.03 -0.02 0.03 17 6 0.01 0.02 0.08 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.01 -0.04 0.10 0.00 0.00 0.00 -0.01 0.00 -0.02 19 6 0.01 0.02 0.01 -0.01 0.01 0.00 -0.03 0.05 0.00 20 1 -0.26 -0.13 0.01 0.01 0.01 0.00 0.08 -0.02 -0.02 21 1 0.06 0.19 -0.18 0.00 -0.02 0.01 -0.03 0.00 0.04 22 6 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.02 -0.04 -0.01 23 1 -0.16 0.07 -0.52 0.00 0.00 0.02 0.05 -0.03 0.12 24 6 0.04 0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.01 25 1 0.01 0.02 0.02 -0.01 0.00 0.03 -0.02 0.03 0.19 26 1 -0.17 -0.06 0.02 0.01 -0.01 -0.01 0.07 -0.09 -0.05 27 1 0.07 -0.09 0.00 0.00 -0.01 0.00 -0.05 -0.05 0.05 28 1 -0.23 0.09 0.06 0.01 0.00 0.00 0.04 -0.02 0.00 29 1 0.26 -0.08 0.32 0.00 -0.01 0.00 -0.01 0.00 -0.01 30 1 -0.40 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.00 25 26 27 A A A Frequencies -- 932.3389 938.4597 944.1070 Red. masses -- 2.1397 1.6216 1.6396 Frc consts -- 1.0958 0.8415 0.8610 IR Inten -- 6.6413 20.6107 3.4511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.03 0.01 0.02 2 6 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.04 0.01 0.02 3 6 0.02 0.01 -0.02 -0.06 0.00 0.03 0.09 -0.06 -0.03 4 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 0.00 5 6 0.00 -0.01 0.00 0.04 0.02 -0.01 -0.04 0.02 0.03 6 6 0.03 -0.02 0.00 -0.06 0.04 0.01 0.08 -0.05 -0.03 7 1 -0.02 0.01 0.05 0.07 0.02 -0.14 -0.16 -0.09 0.30 8 1 -0.02 0.05 -0.04 0.01 -0.15 0.08 -0.04 0.23 -0.14 9 1 0.03 -0.03 0.05 -0.07 0.08 -0.04 0.08 -0.11 0.03 10 1 -0.02 0.04 -0.05 0.02 -0.14 0.08 -0.03 0.22 -0.13 11 1 0.04 -0.03 0.01 -0.04 0.08 -0.02 0.04 -0.13 0.02 12 1 -0.03 0.00 -0.04 -0.02 -0.16 0.01 -0.09 0.16 -0.09 13 1 -0.03 0.09 -0.06 0.02 -0.22 0.07 -0.03 0.34 -0.10 14 1 -0.05 -0.04 0.12 0.14 0.10 -0.18 -0.23 -0.16 0.21 15 1 -0.02 0.08 -0.06 0.02 -0.20 0.11 -0.09 0.27 -0.21 16 6 -0.05 -0.01 -0.04 0.02 0.00 -0.03 0.00 0.01 0.02 17 6 0.13 0.12 0.11 -0.01 -0.07 0.06 -0.04 -0.08 0.02 18 6 0.05 -0.11 -0.10 -0.05 0.07 -0.06 -0.05 0.06 -0.04 19 6 -0.01 0.02 -0.02 -0.03 0.07 -0.04 0.00 -0.01 -0.04 20 1 -0.19 -0.20 -0.07 -0.10 -0.21 -0.03 -0.02 -0.09 -0.01 21 1 0.13 0.45 -0.31 -0.01 0.03 -0.06 -0.07 -0.08 0.06 22 6 0.02 -0.01 0.06 0.02 -0.03 0.07 0.02 0.02 0.04 23 1 0.17 -0.16 0.29 0.08 0.00 0.37 0.04 0.00 0.27 24 6 -0.15 0.00 0.03 0.07 0.02 -0.05 0.08 0.01 -0.03 25 1 0.06 0.05 0.03 0.11 0.10 0.28 0.06 0.01 0.05 26 1 -0.13 -0.12 -0.03 -0.10 -0.29 -0.10 -0.04 -0.12 -0.05 27 1 0.00 0.16 -0.12 0.02 0.11 -0.10 -0.01 0.13 -0.07 28 1 -0.01 -0.22 -0.07 -0.04 -0.24 -0.06 -0.01 -0.12 -0.04 29 1 -0.25 0.15 -0.19 0.19 0.03 0.20 0.16 0.03 0.15 30 1 0.07 -0.18 -0.09 -0.18 -0.23 -0.05 -0.08 -0.11 -0.02 28 29 30 A A A Frequencies -- 973.1153 997.4090 1003.0087 Red. masses -- 2.2232 1.5954 2.7469 Frc consts -- 1.2404 0.9351 1.6282 IR Inten -- 13.3092 0.5921 5.6846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.02 0.07 0.12 0.16 0.07 2 6 -0.02 -0.01 0.00 0.04 0.01 -0.07 -0.13 -0.07 -0.15 3 6 0.01 -0.08 0.02 -0.04 0.09 0.06 0.08 -0.01 0.15 4 6 0.00 0.02 0.03 -0.06 -0.01 -0.05 0.03 0.03 0.00 5 6 -0.01 0.05 0.03 -0.03 -0.06 -0.04 0.01 0.02 -0.01 6 6 -0.01 -0.01 -0.03 0.07 -0.08 0.03 -0.11 -0.14 -0.03 7 1 -0.08 -0.07 0.17 0.38 0.30 -0.04 0.14 0.09 0.27 8 1 -0.02 0.06 -0.04 -0.08 -0.13 -0.08 0.03 0.09 -0.05 9 1 -0.02 -0.01 -0.08 -0.03 0.10 0.12 -0.17 0.02 -0.51 10 1 0.00 0.08 -0.03 -0.09 -0.06 -0.13 0.04 0.09 -0.04 11 1 -0.02 -0.04 0.00 0.22 0.18 0.02 0.19 0.41 -0.01 12 1 -0.12 -0.02 -0.07 0.02 0.16 -0.06 -0.03 -0.11 -0.01 13 1 0.01 0.07 0.01 -0.19 0.01 -0.29 -0.04 -0.08 0.03 14 1 -0.08 -0.06 -0.08 0.01 0.01 0.49 -0.17 -0.21 -0.25 15 1 -0.11 0.03 -0.10 -0.12 -0.32 -0.01 0.07 0.08 0.10 16 6 0.04 0.03 -0.05 -0.01 0.01 0.02 0.02 -0.01 -0.01 17 6 0.05 -0.10 -0.02 0.01 -0.04 -0.01 0.00 0.03 0.01 18 6 0.04 0.07 0.06 -0.02 0.04 0.01 0.01 -0.03 -0.01 19 6 -0.01 0.16 0.04 0.00 0.02 0.00 0.00 -0.02 0.00 20 1 0.07 -0.16 -0.07 0.07 -0.06 -0.04 -0.02 0.03 0.01 21 1 0.16 -0.14 -0.08 0.03 -0.06 -0.01 -0.05 0.07 0.02 22 6 -0.01 -0.15 -0.07 0.02 0.00 -0.02 -0.02 0.01 0.01 23 1 0.13 0.18 -0.20 0.03 0.04 0.03 -0.03 -0.05 0.01 24 6 -0.12 0.01 0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 25 1 0.33 0.28 0.31 0.07 0.04 0.05 -0.09 -0.05 -0.03 26 1 0.06 -0.11 -0.05 0.03 -0.03 -0.01 -0.01 0.02 0.01 27 1 0.15 -0.41 0.10 0.06 -0.05 -0.01 -0.07 0.05 0.01 28 1 0.14 0.03 0.02 0.07 0.00 -0.01 -0.05 0.01 0.01 29 1 -0.18 0.00 -0.15 -0.02 -0.06 -0.04 0.02 0.04 0.03 30 1 0.08 0.01 -0.02 0.03 0.00 0.00 -0.01 0.00 0.01 31 32 33 A A A Frequencies -- 1030.6902 1049.0926 1057.3488 Red. masses -- 1.7415 1.2266 1.4839 Frc consts -- 1.0900 0.7954 0.9775 IR Inten -- 15.9161 0.6369 1.3730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.05 -0.03 0.05 0.08 -0.04 2 6 -0.01 0.00 0.01 0.01 -0.01 0.07 0.01 -0.06 0.08 3 6 0.00 0.00 0.00 -0.04 -0.02 -0.03 -0.01 -0.04 -0.07 4 6 0.00 0.00 0.02 0.02 0.01 -0.02 0.01 0.05 0.01 5 6 0.00 0.01 0.01 0.02 -0.02 0.01 -0.02 0.01 0.05 6 6 0.00 0.01 -0.01 -0.02 -0.02 -0.02 -0.04 -0.04 -0.03 7 1 0.09 0.08 0.09 0.39 0.31 0.27 -0.04 -0.02 0.07 8 1 -0.03 0.05 -0.05 -0.02 0.07 -0.02 0.11 -0.05 0.17 9 1 0.03 -0.04 0.03 0.00 -0.01 -0.02 -0.08 0.03 -0.26 10 1 0.00 0.08 -0.02 0.03 0.20 -0.02 0.06 0.01 0.06 11 1 -0.02 -0.08 0.01 -0.09 -0.25 0.02 -0.11 -0.14 0.00 12 1 -0.02 -0.05 0.01 0.13 -0.11 0.16 -0.08 0.08 -0.05 13 1 0.08 0.09 0.11 0.10 0.09 0.14 -0.28 -0.25 -0.36 14 1 -0.08 -0.07 -0.15 -0.01 -0.02 -0.09 0.31 0.31 0.45 15 1 -0.14 -0.09 -0.12 -0.37 -0.37 -0.31 0.08 0.11 0.02 16 6 0.02 -0.07 -0.04 0.03 0.00 -0.01 0.01 0.00 -0.03 17 6 0.11 0.03 -0.01 -0.02 0.02 0.01 0.01 -0.01 0.03 18 6 -0.09 0.03 0.04 0.03 -0.02 -0.01 0.00 0.00 0.02 19 6 -0.07 0.05 0.04 0.00 -0.02 -0.01 -0.02 0.00 -0.03 20 1 0.13 -0.16 -0.12 -0.03 0.04 0.03 0.06 -0.12 -0.06 21 1 0.15 0.05 -0.13 -0.08 0.05 0.04 -0.07 0.09 0.02 22 6 0.04 0.10 -0.02 -0.03 -0.02 0.00 -0.02 0.02 -0.03 23 1 -0.32 -0.09 0.07 0.04 -0.01 -0.02 -0.07 -0.02 -0.01 24 6 0.03 -0.11 -0.01 0.01 0.03 0.01 0.03 -0.02 0.03 25 1 -0.33 -0.12 0.20 -0.02 -0.02 -0.03 -0.10 -0.05 0.06 26 1 0.17 -0.03 -0.04 -0.03 0.00 0.00 0.09 -0.04 -0.05 27 1 0.11 0.04 -0.05 -0.09 0.01 0.04 -0.11 0.03 0.05 28 1 0.00 0.07 -0.01 -0.01 -0.01 0.01 0.07 0.04 0.00 29 1 -0.03 -0.57 -0.14 0.03 0.16 0.06 -0.01 -0.01 -0.03 30 1 0.04 0.07 0.04 -0.01 -0.02 0.00 0.08 -0.01 0.01 34 35 36 A A A Frequencies -- 1064.7470 1106.9478 1120.8721 Red. masses -- 1.8379 1.4122 1.6348 Frc consts -- 1.2276 1.0195 1.2101 IR Inten -- 2.8496 1.1966 3.8103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.02 0.04 0.02 -0.01 -0.06 0.01 0.01 2 6 0.00 0.03 -0.04 -0.02 -0.01 0.02 0.04 -0.02 -0.02 3 6 -0.01 -0.01 0.04 0.03 0.05 -0.03 -0.04 -0.05 0.04 4 6 0.00 0.00 0.01 -0.03 -0.04 0.01 0.04 0.05 -0.02 5 6 0.00 0.01 -0.01 0.03 -0.02 -0.02 -0.05 0.03 0.04 6 6 0.04 0.03 0.01 -0.04 -0.01 0.01 0.04 0.00 -0.02 7 1 -0.07 -0.08 -0.07 0.08 0.09 0.03 -0.10 -0.11 -0.06 8 1 -0.05 -0.03 -0.06 0.01 0.09 -0.03 -0.02 -0.15 0.03 9 1 0.01 0.02 0.10 0.07 -0.10 0.05 -0.10 0.12 -0.09 10 1 -0.05 -0.06 -0.04 0.06 0.05 0.05 -0.09 -0.02 -0.09 11 1 0.06 0.08 0.00 -0.04 0.00 0.00 0.05 -0.04 0.01 12 1 -0.03 0.02 -0.04 0.06 -0.11 0.05 -0.08 0.18 -0.06 13 1 0.07 0.09 0.08 0.01 -0.06 0.04 -0.01 0.12 -0.05 14 1 -0.12 -0.11 -0.13 0.04 0.03 -0.03 -0.06 -0.03 0.05 15 1 -0.02 -0.06 0.02 0.04 0.09 -0.01 -0.01 -0.10 0.06 16 6 0.01 0.02 -0.08 -0.08 0.00 0.04 0.13 -0.05 0.00 17 6 -0.01 -0.03 0.09 0.00 0.00 -0.01 0.02 0.04 -0.05 18 6 0.04 -0.01 0.08 -0.04 0.01 0.08 0.04 -0.01 0.00 19 6 -0.04 -0.01 -0.11 0.02 0.00 -0.02 -0.02 0.03 0.05 20 1 0.05 -0.28 -0.11 -0.23 0.15 0.12 -0.30 0.28 0.20 21 1 -0.28 0.27 0.09 0.25 -0.17 -0.15 0.27 -0.19 -0.13 22 6 -0.04 0.03 -0.09 0.04 0.05 -0.05 -0.05 0.02 -0.01 23 1 -0.07 0.01 -0.13 -0.11 0.03 -0.11 -0.23 -0.12 0.00 24 6 0.07 0.00 0.10 0.00 -0.03 0.01 0.00 -0.03 -0.03 25 1 -0.14 -0.08 0.12 0.28 0.13 -0.02 -0.20 -0.07 0.06 26 1 0.14 -0.15 -0.15 -0.25 -0.16 0.00 -0.14 0.00 0.05 27 1 -0.37 0.07 0.19 -0.22 0.16 0.06 -0.16 0.05 0.06 28 1 0.34 0.06 -0.03 0.51 -0.17 -0.11 0.13 -0.09 -0.05 29 1 -0.01 0.25 -0.02 -0.02 -0.04 -0.05 0.05 0.27 0.11 30 1 0.24 -0.10 -0.01 0.05 -0.27 -0.09 -0.09 -0.35 -0.10 37 38 39 A A A Frequencies -- 1127.4546 1134.7999 1142.9257 Red. masses -- 1.2633 2.4399 1.3565 Frc consts -- 0.9462 1.8512 1.0440 IR Inten -- 3.6137 2.5173 2.9088 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.08 0.21 -0.01 -0.01 0.01 -0.04 2 6 -0.01 0.00 0.01 0.15 -0.16 0.07 -0.01 0.02 0.12 3 6 0.01 0.02 -0.01 -0.09 0.02 -0.05 0.00 -0.04 -0.08 4 6 -0.02 -0.02 0.00 0.01 -0.01 0.01 0.00 0.02 0.00 5 6 0.01 -0.01 -0.01 0.03 0.00 0.02 0.00 0.00 -0.06 6 6 -0.02 -0.01 0.01 -0.02 -0.09 -0.06 0.03 -0.03 0.05 7 1 0.03 0.03 0.01 -0.07 -0.04 -0.19 0.06 0.06 0.18 8 1 -0.01 0.07 -0.04 -0.08 -0.16 -0.14 0.11 0.03 0.21 9 1 0.06 -0.07 0.07 0.11 -0.09 0.29 -0.01 0.00 -0.07 10 1 0.04 0.01 0.03 -0.13 0.07 -0.15 -0.04 -0.48 0.15 11 1 -0.02 0.02 -0.01 0.10 0.10 -0.01 0.03 0.69 -0.11 12 1 0.03 -0.05 0.02 0.00 -0.02 0.00 -0.06 0.12 -0.16 13 1 0.00 -0.04 0.02 0.21 0.39 0.27 0.08 0.05 0.12 14 1 0.03 0.02 -0.01 -0.10 -0.12 -0.11 -0.10 -0.12 -0.01 15 1 0.01 0.03 -0.01 0.36 0.11 0.37 -0.08 -0.01 -0.13 16 6 -0.04 0.00 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 17 6 -0.05 -0.03 0.06 -0.01 -0.01 0.01 0.00 0.00 0.00 18 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.05 0.04 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 20 1 -0.12 -0.04 0.05 0.04 -0.05 -0.03 -0.01 0.01 0.01 21 1 0.15 -0.12 -0.08 -0.04 0.03 0.01 0.02 -0.01 -0.01 22 6 0.01 0.05 -0.04 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 -0.05 -0.02 0.02 0.05 0.03 -0.01 -0.01 0.00 0.00 24 6 -0.02 -0.05 0.02 0.00 0.01 0.01 0.00 0.00 0.00 25 1 -0.29 -0.14 0.06 0.03 0.01 -0.01 -0.02 -0.01 0.01 26 1 0.34 0.12 -0.05 0.04 0.00 -0.02 0.00 0.00 0.00 27 1 0.42 -0.23 -0.12 0.05 -0.01 -0.02 -0.02 0.01 0.01 28 1 -0.10 0.20 0.04 -0.02 0.02 0.01 0.00 -0.01 0.00 29 1 -0.01 0.46 0.07 -0.01 -0.03 -0.02 0.00 0.00 0.00 30 1 0.05 -0.34 -0.10 0.03 0.06 0.02 -0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1155.5478 1168.8314 1180.1464 Red. masses -- 1.2323 1.1715 1.3187 Frc consts -- 0.9695 0.9430 1.0821 IR Inten -- 2.1517 0.8456 0.3679 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.01 0.01 -0.02 4 6 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.01 5 6 -0.01 0.01 0.02 -0.01 0.00 0.01 0.01 0.00 0.01 6 6 -0.04 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.11 -0.10 -0.14 -0.02 -0.02 -0.01 0.04 0.04 0.03 8 1 -0.18 0.29 -0.35 -0.01 0.01 -0.02 0.02 -0.02 0.03 9 1 0.31 -0.36 0.51 0.03 -0.03 0.05 -0.01 0.02 -0.02 10 1 0.10 -0.04 0.09 0.00 -0.03 0.01 0.00 0.00 0.00 11 1 -0.03 0.23 -0.04 0.00 0.04 -0.01 0.00 -0.03 0.00 12 1 -0.06 0.05 -0.06 -0.02 0.03 -0.02 -0.03 0.00 -0.04 13 1 -0.11 -0.13 -0.12 -0.02 0.00 -0.03 0.01 0.00 0.01 14 1 0.08 0.08 0.04 0.00 0.00 -0.01 -0.01 -0.01 -0.03 15 1 -0.13 -0.13 -0.06 -0.02 -0.04 -0.02 0.05 0.06 0.03 16 6 0.05 -0.01 -0.01 0.03 -0.03 -0.02 -0.03 -0.01 -0.02 17 6 0.02 0.01 -0.02 -0.02 0.05 -0.02 0.02 0.02 -0.05 18 6 0.03 0.00 -0.01 -0.03 -0.02 -0.01 -0.01 0.01 0.03 19 6 -0.03 0.00 0.02 0.01 0.00 0.01 0.00 -0.01 0.12 20 1 0.01 0.01 -0.01 0.10 0.08 -0.01 0.52 -0.23 -0.28 21 1 0.00 -0.01 0.01 -0.29 0.21 0.16 -0.19 0.08 0.14 22 6 -0.02 -0.02 0.01 0.01 0.03 -0.04 0.02 -0.01 0.00 23 1 0.01 -0.01 0.00 -0.32 -0.17 0.07 -0.05 -0.01 -0.01 24 6 0.00 0.02 -0.01 0.03 -0.04 0.05 -0.03 0.02 -0.07 25 1 -0.10 -0.04 0.01 0.43 0.22 0.00 -0.15 -0.08 -0.04 26 1 -0.03 0.01 0.02 -0.36 -0.15 0.05 -0.10 0.13 0.15 27 1 -0.10 0.03 0.04 0.30 -0.22 -0.05 0.05 0.01 -0.04 28 1 -0.01 -0.05 -0.01 -0.17 0.20 0.05 0.36 -0.23 -0.09 29 1 0.02 0.04 0.03 0.01 0.05 0.02 0.07 0.33 0.15 30 1 -0.05 0.03 0.01 0.12 -0.22 -0.04 -0.16 -0.21 -0.09 43 44 45 A A A Frequencies -- 1197.8049 1203.1400 1213.2704 Red. masses -- 1.4449 1.3865 1.4228 Frc consts -- 1.2214 1.1825 1.2340 IR Inten -- 0.6014 9.1765 0.0759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 3 6 0.00 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.03 0.02 4 6 0.02 0.02 -0.01 -0.01 0.03 -0.01 0.02 0.07 -0.01 5 6 -0.01 0.00 0.02 0.02 0.02 -0.12 -0.01 0.01 -0.05 6 6 0.02 0.01 -0.02 -0.06 -0.06 0.08 0.01 -0.02 0.00 7 1 -0.06 -0.05 -0.02 -0.07 -0.08 -0.10 -0.16 -0.15 -0.10 8 1 0.00 -0.01 0.01 -0.03 0.03 -0.06 0.00 -0.02 0.01 9 1 0.02 -0.02 0.03 -0.02 0.02 -0.04 0.01 -0.01 0.02 10 1 -0.01 -0.04 0.00 0.03 0.10 0.03 0.00 0.04 0.01 11 1 0.02 0.08 -0.01 -0.03 -0.22 0.04 0.04 0.07 -0.01 12 1 0.06 -0.06 0.12 -0.16 0.21 -0.36 0.20 -0.21 0.27 13 1 -0.06 -0.01 -0.12 0.30 0.15 0.54 0.03 0.03 0.02 14 1 -0.04 -0.03 -0.04 0.27 0.21 0.33 0.04 0.03 0.12 15 1 -0.05 -0.09 -0.04 -0.06 -0.01 -0.06 -0.10 -0.08 -0.07 16 6 0.03 -0.04 -0.01 0.02 -0.01 -0.01 -0.02 0.04 0.00 17 6 -0.08 0.02 0.07 -0.01 0.01 0.01 -0.03 -0.02 0.01 18 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.02 -0.01 19 6 0.10 0.03 -0.03 0.01 0.01 0.00 0.06 0.04 0.06 20 1 -0.14 0.13 0.14 -0.03 0.03 0.03 0.18 -0.07 -0.07 21 1 -0.21 0.17 0.09 -0.06 0.04 0.03 -0.08 0.03 0.06 22 6 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.06 0.00 23 1 -0.37 -0.19 0.09 -0.11 -0.05 0.02 0.13 0.05 -0.03 24 6 -0.06 0.01 -0.06 -0.01 0.00 -0.01 -0.02 -0.09 -0.04 25 1 0.11 0.05 -0.05 0.02 0.01 0.00 0.21 0.10 -0.02 26 1 0.36 0.21 -0.04 0.05 0.03 0.00 0.23 0.15 0.04 27 1 0.11 -0.05 -0.05 0.02 -0.02 0.00 -0.33 0.19 0.10 28 1 0.39 -0.32 -0.10 0.07 -0.06 -0.02 -0.22 0.09 0.01 29 1 -0.02 -0.14 -0.05 0.00 -0.02 0.00 -0.02 -0.23 -0.06 30 1 -0.04 0.26 0.03 -0.01 0.05 0.01 -0.10 -0.45 -0.13 46 47 48 A A A Frequencies -- 1220.4631 1225.4454 1231.2396 Red. masses -- 1.1779 1.2030 1.6601 Frc consts -- 1.0338 1.0644 1.4827 IR Inten -- 2.5484 1.6344 1.3477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 -0.03 2 6 -0.01 -0.03 0.01 0.01 -0.02 0.00 0.05 -0.01 0.02 3 6 0.06 0.02 0.03 0.02 0.04 -0.02 -0.06 -0.08 -0.02 4 6 0.00 0.03 -0.01 -0.02 -0.07 0.00 0.01 0.09 0.01 5 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 -0.03 0.02 -0.13 6 6 0.00 -0.03 -0.01 -0.02 0.02 0.06 0.03 0.00 0.13 7 1 -0.26 -0.25 -0.32 0.03 0.02 -0.09 -0.03 0.00 0.19 8 1 0.23 -0.19 0.38 0.22 -0.15 0.31 -0.09 0.06 -0.18 9 1 0.04 -0.06 0.08 0.05 -0.04 0.14 -0.02 0.06 0.02 10 1 0.01 0.21 -0.01 0.06 0.44 -0.04 0.13 0.61 -0.02 11 1 0.07 0.14 -0.01 -0.02 0.04 -0.01 0.00 0.15 -0.03 12 1 0.14 -0.18 0.21 -0.25 0.28 -0.37 0.13 -0.13 0.12 13 1 0.00 0.04 0.00 -0.12 -0.20 -0.09 -0.11 -0.36 -0.08 14 1 0.02 0.01 0.06 -0.17 -0.15 -0.22 -0.23 -0.18 0.04 15 1 -0.29 -0.13 -0.30 -0.06 -0.03 -0.09 0.19 0.03 0.21 16 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.01 0.00 17 6 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 18 6 -0.02 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 19 6 -0.03 -0.02 -0.01 0.01 0.01 0.01 0.00 0.00 -0.01 20 1 0.02 -0.02 -0.03 -0.02 0.06 0.06 0.01 -0.05 -0.04 21 1 0.08 -0.05 -0.05 -0.09 0.07 0.03 0.05 -0.05 -0.01 22 6 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 1 0.02 0.02 0.00 0.01 0.00 0.00 -0.07 -0.03 0.02 24 6 0.01 0.03 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.01 25 1 -0.10 -0.06 0.00 0.07 0.04 0.00 -0.05 -0.02 0.00 26 1 -0.16 -0.09 0.00 0.16 0.09 0.00 -0.12 -0.07 0.00 27 1 0.14 -0.06 -0.06 -0.13 0.05 0.05 0.08 -0.04 -0.03 28 1 0.10 -0.01 0.01 -0.10 0.02 0.00 0.08 -0.03 -0.01 29 1 0.01 0.12 0.03 -0.01 -0.08 -0.02 0.01 0.05 0.01 30 1 0.04 0.14 0.05 -0.04 -0.15 -0.05 0.02 0.12 0.04 49 50 51 A A A Frequencies -- 1260.1078 1268.1301 1269.2772 Red. masses -- 1.7135 1.1957 1.1233 Frc consts -- 1.6031 1.1329 1.0663 IR Inten -- 6.5699 48.6404 4.1499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 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 0.01 0.00 3 6 0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 4 6 0.01 -0.02 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 5 6 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.00 -0.06 -0.02 0.00 0.05 0.04 0.01 -0.01 8 1 0.02 -0.02 0.03 0.04 0.02 0.03 -0.03 -0.03 -0.01 9 1 0.01 -0.01 0.01 -0.02 0.02 0.03 0.03 -0.03 -0.01 10 1 -0.01 -0.03 -0.01 0.01 0.02 0.01 -0.01 0.01 -0.03 11 1 -0.02 -0.03 0.00 0.02 0.02 0.00 -0.03 0.02 0.00 12 1 -0.06 0.08 -0.09 0.03 -0.06 0.06 0.02 -0.03 0.03 13 1 -0.01 0.01 -0.01 0.01 0.02 0.01 0.00 0.01 0.00 14 1 -0.01 -0.01 -0.06 0.02 0.02 0.03 0.01 0.01 0.01 15 1 -0.05 0.00 -0.04 0.04 -0.02 0.03 0.01 0.07 0.00 16 6 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 6 -0.09 0.04 0.03 0.04 0.03 -0.02 -0.01 -0.09 0.00 18 6 0.08 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 19 6 0.11 0.06 -0.02 -0.04 -0.02 0.01 -0.01 0.01 0.01 20 1 0.18 -0.30 -0.24 -0.27 -0.14 -0.05 0.38 0.43 0.23 21 1 0.23 -0.30 0.01 -0.07 -0.13 0.24 0.00 0.40 -0.46 22 6 -0.06 0.08 0.03 0.07 0.04 -0.03 0.02 0.04 -0.01 23 1 -0.10 -0.08 0.02 -0.02 -0.01 0.01 0.04 0.02 -0.01 24 6 -0.01 -0.13 -0.01 0.00 0.05 0.01 -0.01 -0.01 0.00 25 1 -0.06 -0.03 -0.03 0.02 0.01 -0.09 -0.09 -0.04 -0.02 26 1 -0.36 -0.26 -0.01 0.16 0.02 -0.02 -0.05 -0.09 -0.01 27 1 -0.07 -0.12 0.21 -0.07 -0.38 0.48 -0.03 -0.18 0.23 28 1 -0.11 -0.25 -0.12 -0.34 -0.43 -0.25 -0.15 -0.23 -0.13 29 1 -0.03 0.10 -0.02 -0.02 0.02 -0.03 0.05 0.05 0.09 30 1 0.05 0.41 0.13 -0.04 -0.10 -0.03 0.09 0.07 0.00 52 53 54 A A A Frequencies -- 1277.3495 1280.9595 1285.2610 Red. masses -- 1.0971 1.1032 1.3623 Frc consts -- 1.0547 1.0665 1.3258 IR Inten -- 23.1588 21.8529 10.0926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.07 0.02 -0.06 -0.01 -0.06 0.03 2 6 -0.01 -0.07 -0.04 0.00 -0.01 0.01 -0.02 0.07 -0.06 3 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.02 -0.03 -0.05 4 6 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.02 -0.02 0.02 5 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.02 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 -0.06 7 1 0.01 0.02 0.03 -0.01 -0.02 -0.05 0.04 0.12 0.36 8 1 0.45 0.53 0.09 -0.03 0.10 -0.09 0.13 -0.21 0.28 9 1 -0.35 0.41 0.44 -0.07 0.07 -0.05 0.17 -0.15 0.25 10 1 -0.02 -0.07 -0.04 0.21 0.00 0.67 0.08 0.27 0.12 11 1 -0.04 -0.02 0.01 0.65 -0.19 -0.05 0.24 0.21 -0.03 12 1 0.02 -0.04 0.04 -0.02 0.01 -0.03 0.04 -0.08 0.10 13 1 0.00 0.03 0.00 -0.03 -0.03 -0.02 0.01 0.27 0.03 14 1 0.03 0.02 0.00 -0.04 -0.04 -0.02 0.29 0.20 0.02 15 1 0.03 0.01 0.02 -0.03 0.00 -0.03 0.21 -0.05 0.19 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 19 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 0.02 0.04 0.02 0.03 0.02 0.01 -0.04 0.03 0.03 21 1 -0.01 0.03 -0.03 0.00 0.02 -0.03 -0.03 0.02 0.02 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 23 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.05 0.01 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 25 1 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 0.08 26 1 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.04 0.01 27 1 0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 0.03 -0.04 28 1 0.02 0.01 0.01 -0.01 -0.01 0.00 0.04 0.02 0.02 29 1 0.01 0.01 0.01 0.01 0.00 0.02 -0.04 0.08 -0.09 30 1 0.00 0.03 0.01 0.02 0.00 -0.01 -0.13 0.08 0.06 55 56 57 A A A Frequencies -- 1289.2794 1293.6936 1306.3443 Red. masses -- 1.1009 1.2242 1.4137 Frc consts -- 1.0782 1.2072 1.4214 IR Inten -- 24.5250 11.4871 29.4750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 2 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 -0.01 0.02 3 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.02 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.05 0.03 -0.02 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.02 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 0.03 7 1 0.00 -0.01 -0.06 0.00 0.01 0.06 0.06 0.00 -0.10 8 1 -0.02 0.04 -0.04 0.03 0.00 0.03 -0.04 0.09 -0.11 9 1 -0.03 0.03 -0.04 0.00 0.00 0.05 -0.09 0.10 -0.07 10 1 0.00 -0.04 0.01 0.01 0.06 0.01 0.03 0.21 -0.02 11 1 -0.01 -0.04 0.00 0.03 0.05 -0.01 0.02 0.20 -0.03 12 1 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.06 0.09 -0.09 13 1 0.00 -0.04 0.00 -0.02 0.07 -0.01 -0.19 0.40 -0.18 14 1 -0.04 -0.03 0.00 0.07 0.04 -0.02 0.35 0.14 -0.32 15 1 -0.03 0.03 -0.03 0.02 -0.03 0.03 -0.06 0.06 -0.05 16 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 17 6 0.00 -0.01 0.00 -0.03 0.02 0.01 -0.07 0.03 0.03 18 6 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 0.02 19 6 0.01 -0.03 -0.05 0.06 -0.03 -0.06 0.05 0.00 0.00 20 1 0.05 0.04 0.02 0.04 -0.06 -0.05 0.15 -0.03 -0.05 21 1 0.01 0.04 -0.05 0.06 -0.06 -0.01 0.11 -0.04 -0.10 22 6 0.01 0.01 0.00 0.04 -0.01 -0.01 0.06 -0.04 -0.02 23 1 0.02 0.01 0.00 0.03 0.02 0.00 0.04 0.03 0.00 24 6 0.06 -0.01 0.02 -0.07 0.04 0.00 0.01 0.07 0.04 25 1 0.05 -0.03 0.49 -0.08 -0.11 0.44 -0.12 -0.06 -0.21 26 1 -0.20 0.43 0.14 -0.29 0.39 0.15 -0.04 -0.19 -0.03 27 1 0.01 -0.05 0.05 -0.07 0.01 0.06 -0.03 0.01 0.01 28 1 -0.02 -0.06 -0.03 -0.10 0.00 -0.02 -0.06 0.06 0.02 29 1 -0.22 0.13 -0.41 0.16 -0.25 0.33 -0.13 -0.11 -0.24 30 1 -0.46 0.00 0.13 0.46 -0.08 -0.16 -0.19 -0.19 0.00 58 59 60 A A A Frequencies -- 1310.2575 1312.3266 1321.5408 Red. masses -- 1.2918 1.3906 1.3053 Frc consts -- 1.3066 1.4110 1.3431 IR Inten -- 28.4056 8.5311 2.5023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.02 0.01 -0.01 -0.02 0.01 2 6 0.02 0.00 0.03 -0.02 0.02 -0.03 0.00 0.01 -0.01 3 6 -0.01 -0.03 0.03 -0.02 -0.04 0.00 -0.04 -0.07 0.03 4 6 -0.03 -0.01 0.01 -0.01 0.00 0.01 0.01 0.02 0.00 5 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 6 6 0.00 -0.02 0.02 0.00 0.02 -0.05 -0.01 0.02 -0.06 7 1 0.32 0.08 -0.36 0.15 0.07 -0.04 0.37 0.11 -0.29 8 1 -0.05 0.03 -0.07 0.08 -0.07 0.14 0.04 -0.02 0.05 9 1 -0.04 0.05 -0.08 0.08 -0.08 0.15 0.03 -0.01 0.10 10 1 0.01 0.09 -0.01 -0.01 -0.06 0.02 0.02 0.11 0.02 11 1 -0.01 0.10 -0.02 0.04 -0.06 0.01 0.07 0.12 -0.02 12 1 0.03 -0.07 0.06 0.03 -0.04 0.05 -0.01 -0.01 0.01 13 1 -0.10 0.19 -0.10 0.16 -0.26 0.16 0.13 -0.17 0.13 14 1 0.16 0.05 -0.15 -0.21 -0.06 0.25 -0.11 0.00 0.21 15 1 -0.11 0.47 -0.14 0.01 0.19 -0.01 -0.08 0.47 -0.11 16 6 -0.01 0.05 0.01 0.02 0.03 0.00 0.02 -0.05 -0.01 17 6 0.04 -0.01 -0.01 -0.06 0.02 0.03 0.01 0.00 -0.01 18 6 0.06 0.00 -0.02 0.03 0.03 -0.01 -0.05 -0.01 0.01 19 6 -0.09 -0.04 0.00 0.00 -0.03 0.00 0.06 0.04 0.00 20 1 -0.03 -0.06 -0.03 0.23 -0.08 -0.09 -0.18 0.04 0.05 21 1 0.07 -0.06 -0.02 0.25 -0.12 -0.20 -0.22 0.06 0.20 22 6 -0.04 0.00 0.01 0.04 -0.08 -0.02 0.00 0.03 0.00 23 1 -0.26 -0.15 0.06 -0.44 -0.21 0.11 0.32 0.17 -0.07 24 6 0.01 -0.02 -0.02 0.00 0.09 0.03 -0.01 -0.02 0.00 25 1 0.23 0.11 0.10 -0.04 -0.03 -0.13 -0.16 -0.07 -0.01 26 1 0.19 0.20 0.01 0.04 -0.05 -0.01 -0.14 -0.10 0.00 27 1 0.01 -0.02 0.00 -0.12 0.04 0.03 0.04 -0.01 -0.02 28 1 0.02 -0.03 -0.01 -0.14 0.09 0.04 0.05 -0.02 -0.01 29 1 0.10 0.08 0.17 -0.07 -0.13 -0.12 -0.03 -0.04 -0.05 30 1 0.11 0.10 -0.01 -0.10 -0.18 -0.03 -0.02 -0.02 0.00 61 62 63 A A A Frequencies -- 1332.3445 1338.5140 1342.2299 Red. masses -- 1.6046 1.7511 1.8802 Frc consts -- 1.6782 1.8485 1.9957 IR Inten -- 2.9095 20.3067 7.5463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 2 6 0.04 -0.03 0.05 0.02 -0.02 0.05 0.02 -0.02 0.03 3 6 0.02 0.05 0.00 0.04 0.06 -0.01 0.03 0.06 -0.01 4 6 0.02 -0.03 -0.01 -0.08 -0.07 0.04 -0.06 -0.06 0.02 5 6 0.02 -0.01 0.08 -0.01 0.02 -0.02 0.00 0.01 0.00 6 6 -0.04 0.04 -0.13 0.00 -0.01 -0.01 -0.01 0.00 -0.02 7 1 -0.13 -0.05 0.01 -0.04 -0.01 -0.06 -0.05 -0.01 -0.02 8 1 -0.08 0.16 -0.20 -0.08 0.07 -0.13 -0.06 0.05 -0.10 9 1 -0.17 0.19 -0.21 -0.09 0.09 -0.20 -0.07 0.07 -0.15 10 1 0.05 0.36 -0.06 0.00 0.08 -0.04 0.01 0.08 -0.03 11 1 0.07 0.45 -0.07 -0.02 0.12 -0.01 -0.01 0.11 -0.01 12 1 -0.07 0.08 -0.06 0.06 -0.13 0.12 0.03 -0.07 0.06 13 1 0.21 -0.18 0.22 0.00 0.03 0.00 0.02 0.00 0.02 14 1 -0.09 0.08 0.29 0.03 0.03 0.02 0.01 0.02 0.03 15 1 -0.03 -0.19 -0.01 0.01 0.02 -0.01 0.00 -0.04 -0.01 16 6 -0.01 0.00 0.00 0.02 0.03 0.00 -0.01 0.07 0.01 17 6 -0.02 0.02 0.02 0.05 -0.06 -0.04 0.03 -0.06 -0.03 18 6 -0.01 0.00 0.00 0.01 0.04 0.00 0.11 -0.01 -0.03 19 6 -0.05 -0.03 0.00 0.07 0.07 0.01 0.06 0.02 0.00 20 1 0.10 -0.03 -0.04 -0.16 0.07 0.08 -0.07 0.02 0.03 21 1 0.13 -0.03 -0.11 -0.25 0.09 0.18 -0.12 0.03 0.09 22 6 0.00 0.01 0.00 0.11 -0.08 -0.02 -0.16 0.03 0.03 23 1 0.04 0.02 -0.01 -0.33 -0.14 0.08 -0.13 -0.10 0.02 24 6 0.01 -0.02 -0.01 -0.06 -0.04 -0.01 0.03 0.10 0.03 25 1 0.18 0.09 0.00 -0.27 -0.12 0.05 -0.30 -0.16 0.00 26 1 0.13 0.08 0.00 -0.19 -0.10 0.01 -0.18 -0.10 0.02 27 1 0.01 0.00 0.00 -0.35 0.25 0.04 0.29 -0.25 -0.04 28 1 0.01 -0.01 -0.01 -0.26 0.20 0.09 0.20 -0.16 -0.06 29 1 0.03 0.09 0.05 -0.05 0.21 -0.01 -0.03 -0.51 -0.11 30 1 0.02 0.06 0.01 -0.01 0.15 0.05 -0.03 -0.33 -0.09 64 65 66 A A A Frequencies -- 1404.2591 1616.7523 1756.5054 Red. masses -- 4.2303 9.3104 9.7817 Frc consts -- 4.9150 14.3386 17.7813 IR Inten -- 18.7839 1.9428 2.3629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.06 0.08 -0.04 -0.04 0.00 0.03 -0.01 0.00 0.00 4 6 -0.22 -0.17 0.12 0.49 -0.43 0.02 -0.02 -0.03 0.01 5 6 -0.08 0.12 -0.09 -0.33 0.42 -0.11 0.00 0.02 -0.01 6 6 0.02 -0.03 0.03 0.03 -0.02 0.02 0.00 0.00 0.00 7 1 0.05 0.06 -0.02 0.24 0.10 0.02 0.00 0.01 0.01 8 1 -0.03 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 -0.03 0.04 -0.14 0.00 0.00 0.02 0.00 0.00 0.00 10 1 -0.01 -0.02 -0.02 0.00 -0.02 0.01 0.00 0.00 0.00 11 1 -0.03 0.00 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 12 1 0.09 -0.31 0.28 -0.24 -0.05 0.10 0.02 0.00 0.03 13 1 -0.04 0.04 -0.05 -0.03 0.02 -0.05 0.00 0.00 0.00 14 1 0.04 0.02 0.07 0.01 0.09 0.25 0.00 0.00 0.01 15 1 0.09 0.16 0.03 -0.06 -0.15 -0.02 -0.01 -0.01 0.02 16 6 0.28 -0.16 -0.12 -0.14 0.04 0.03 0.33 0.55 -0.01 17 6 -0.12 0.13 0.07 -0.01 -0.01 0.00 0.00 -0.07 -0.01 18 6 0.00 0.03 0.01 0.00 -0.02 0.00 -0.39 -0.47 0.04 19 6 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 20 1 0.18 -0.01 -0.04 -0.01 -0.01 -0.01 0.07 -0.09 -0.10 21 1 0.20 -0.05 -0.17 -0.03 0.00 0.02 0.18 -0.14 -0.02 22 6 -0.05 0.02 0.01 0.01 0.01 0.00 0.06 0.03 -0.01 23 1 0.46 0.23 -0.10 -0.03 -0.02 -0.02 0.13 -0.18 -0.07 24 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 1 0.19 0.11 -0.09 0.00 0.00 0.00 -0.03 -0.01 0.02 26 1 0.11 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 -0.01 -0.01 0.02 0.00 0.00 0.16 -0.06 -0.13 28 1 0.03 -0.01 0.01 0.00 0.00 0.00 0.14 -0.04 0.03 29 1 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.04 0.00 30 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 67 68 69 A A A Frequencies -- 2656.8879 2662.6364 2663.6166 Red. masses -- 1.0806 1.0785 1.0804 Frc consts -- 4.4943 4.5051 4.5163 IR Inten -- 3.1783 1.4051 32.6680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 0.02 2 6 0.05 0.00 -0.02 -0.02 0.00 0.01 0.02 0.00 -0.01 3 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.05 -0.09 0.03 -0.03 0.06 -0.02 0.03 -0.05 0.02 8 1 -0.34 0.23 0.34 0.17 -0.11 -0.16 -0.14 0.10 0.14 9 1 -0.27 -0.25 0.01 0.16 0.14 -0.01 -0.14 -0.13 0.01 10 1 0.27 -0.05 -0.08 -0.21 0.04 0.06 0.20 -0.04 -0.06 11 1 -0.03 -0.03 -0.23 0.02 0.02 0.19 -0.02 -0.02 -0.19 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.00 0.04 0.05 0.00 -0.04 -0.06 0.00 0.05 14 1 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.03 0.05 -0.01 15 1 0.10 -0.01 -0.11 -0.06 0.01 0.07 0.06 0.00 -0.06 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.00 -0.04 -0.02 0.00 -0.03 0.02 0.00 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 -0.01 20 1 0.05 -0.21 0.30 0.04 -0.18 0.25 -0.05 0.21 -0.30 21 1 0.30 0.26 0.24 0.19 0.17 0.15 -0.24 -0.21 -0.18 22 6 0.00 0.00 0.00 0.01 0.00 0.04 0.02 0.00 0.05 23 1 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.02 0.01 24 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.01 0.01 -0.02 25 1 -0.06 0.11 0.01 -0.09 0.18 0.02 0.05 -0.11 -0.01 26 1 -0.03 0.04 -0.17 -0.05 0.06 -0.26 0.03 -0.03 0.14 27 1 -0.01 -0.01 -0.01 -0.19 -0.23 -0.20 -0.22 -0.27 -0.23 28 1 0.00 0.01 -0.01 0.03 0.20 -0.39 0.04 0.22 -0.43 29 1 -0.02 0.00 0.01 -0.21 -0.01 0.11 -0.18 -0.01 0.09 30 1 0.01 -0.01 0.04 0.09 -0.09 0.29 0.06 -0.07 0.22 70 71 72 A A A Frequencies -- 2674.4702 2676.6364 2685.4384 Red. masses -- 1.0851 1.0854 1.0890 Frc consts -- 4.5729 4.5818 4.6272 IR Inten -- 6.0397 8.8870 57.5217 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.03 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 3 6 -0.02 0.02 0.01 0.01 -0.01 -0.01 -0.03 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.02 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 7 1 0.11 -0.20 0.06 -0.06 0.11 -0.04 0.15 -0.27 0.08 8 1 -0.19 0.13 0.18 0.07 -0.05 -0.07 0.06 -0.04 -0.06 9 1 -0.18 -0.16 0.01 0.09 0.08 0.00 0.07 0.06 0.00 10 1 -0.43 0.08 0.13 0.10 -0.02 -0.03 0.00 0.00 0.00 11 1 0.05 0.05 0.44 -0.01 -0.01 -0.10 0.00 0.00 0.01 12 1 -0.04 0.01 0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 13 1 0.27 0.02 -0.22 -0.07 -0.01 0.06 -0.12 -0.01 0.10 14 1 0.14 -0.23 0.06 -0.04 0.07 -0.02 -0.07 0.11 -0.03 15 1 0.19 -0.02 -0.21 -0.10 0.01 0.11 0.22 -0.02 -0.23 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.02 -0.01 -0.02 0.04 -0.03 0.02 -0.03 0.02 20 1 0.00 0.01 -0.01 0.02 -0.12 0.17 0.00 0.03 -0.04 21 1 0.03 0.03 0.03 0.20 0.17 0.15 -0.10 -0.09 -0.08 22 6 0.00 0.00 0.01 0.01 0.00 0.03 0.01 0.00 0.02 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 24 6 0.00 0.00 0.01 -0.02 -0.01 0.04 -0.02 -0.01 0.05 25 1 0.08 -0.16 -0.02 0.18 -0.37 -0.04 -0.18 0.35 0.04 26 1 0.03 -0.04 0.19 0.08 -0.10 0.43 -0.05 0.06 -0.30 27 1 -0.05 -0.06 -0.05 -0.14 -0.17 -0.15 -0.12 -0.14 -0.13 28 1 0.01 0.04 -0.08 0.02 0.12 -0.23 0.01 0.08 -0.15 29 1 0.07 0.00 -0.03 0.29 0.01 -0.14 0.42 0.02 -0.22 30 1 -0.03 0.03 -0.09 -0.10 0.11 -0.34 -0.11 0.11 -0.36 73 74 75 A A A Frequencies -- 2686.5640 2690.5493 2729.6503 Red. masses -- 1.0891 1.0902 1.0488 Frc consts -- 4.6315 4.6497 4.6042 IR Inten -- 29.4885 62.8858 64.3315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.04 0.00 0.01 0.00 2 6 0.03 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.04 0.01 3 6 0.04 -0.03 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.03 0.02 0.01 -0.05 0.03 0.02 0.00 0.00 0.00 7 1 -0.23 0.41 -0.13 0.10 -0.17 0.05 0.01 -0.03 0.01 8 1 -0.12 0.09 0.13 0.12 -0.09 -0.12 0.26 -0.15 -0.24 9 1 -0.18 -0.16 0.01 0.18 0.16 -0.01 -0.41 -0.34 0.04 10 1 0.00 0.00 0.00 0.29 -0.05 -0.08 0.04 -0.01 -0.01 11 1 0.00 0.00 -0.01 -0.04 -0.05 -0.41 0.00 0.00 0.00 12 1 -0.02 0.01 0.02 -0.09 0.03 0.08 0.02 -0.01 -0.01 13 1 0.23 0.02 -0.18 0.41 0.04 -0.33 0.00 0.00 0.00 14 1 0.13 -0.22 0.06 0.25 -0.43 0.11 0.01 -0.02 0.00 15 1 -0.33 0.02 0.36 0.13 -0.01 -0.14 0.01 0.00 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.04 -0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.01 0.05 -0.08 0.01 -0.02 0.04 0.10 -0.30 0.48 21 1 -0.09 -0.07 -0.07 0.01 0.01 0.01 -0.30 -0.24 -0.26 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 24 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.12 0.23 0.03 0.00 -0.01 0.00 0.04 -0.08 -0.01 26 1 -0.03 0.04 -0.19 0.00 0.00 0.01 0.00 0.00 0.00 27 1 -0.06 -0.08 -0.07 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 28 1 0.01 0.04 -0.08 0.00 0.00 0.00 0.00 -0.02 0.04 29 1 0.23 0.01 -0.12 0.00 0.00 0.00 -0.03 0.00 0.02 30 1 -0.06 0.06 -0.19 0.00 0.00 0.00 0.00 0.01 -0.02 76 77 78 A A A Frequencies -- 2736.4761 2737.8674 2739.0774 Red. masses -- 1.0474 1.0489 1.0481 Frc consts -- 4.6212 4.6323 4.6331 IR Inten -- 9.1575 26.2514 39.2842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.03 2 6 -0.01 -0.04 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.02 0.03 -0.01 -0.01 0.01 0.00 0.02 -0.03 0.01 8 1 -0.34 0.20 0.31 -0.07 0.04 0.07 0.03 -0.02 -0.03 9 1 0.41 0.34 -0.04 0.09 0.07 -0.01 0.02 0.02 0.00 10 1 -0.02 0.00 0.00 0.08 -0.02 -0.03 0.65 -0.12 -0.24 11 1 0.00 0.00 0.04 0.00 0.01 0.10 0.03 0.09 0.68 12 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.03 0.01 0.03 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.02 14 1 -0.02 0.03 -0.01 0.01 -0.02 0.00 0.02 -0.04 0.01 15 1 -0.02 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.01 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.07 -0.22 0.37 0.03 -0.08 0.13 -0.01 0.02 -0.03 21 1 -0.29 -0.23 -0.24 -0.10 -0.08 -0.08 0.02 0.02 0.02 22 6 0.01 0.01 0.00 -0.03 -0.05 0.01 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.07 -0.16 -0.05 -0.03 0.08 0.02 24 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 1 0.04 -0.08 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 26 1 -0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.02 27 1 -0.10 -0.12 -0.12 0.35 0.41 0.42 -0.04 -0.04 -0.05 28 1 -0.01 -0.07 0.16 0.02 0.26 -0.58 0.00 -0.03 0.07 29 1 -0.04 0.00 0.02 0.07 0.00 -0.04 0.01 0.00 0.00 30 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 79 80 81 A A A Frequencies -- 2743.7306 2744.7020 2747.7707 Red. masses -- 1.0450 1.0688 1.0539 Frc consts -- 4.6351 4.7438 4.6883 IR Inten -- 33.2331 78.4178 20.3569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.02 -0.02 0.01 -0.02 0.03 -0.01 8 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 10 1 -0.02 0.00 0.01 -0.04 0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.02 -0.01 -0.02 0.25 -0.09 -0.24 -0.05 0.02 0.05 13 1 -0.01 0.00 0.01 -0.13 0.00 0.09 0.05 0.00 -0.04 14 1 0.01 -0.02 0.00 0.13 -0.21 0.05 -0.05 0.07 -0.02 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.00 0.01 0.00 0.02 -0.06 -0.02 0.00 0.00 0.00 19 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 -0.02 -0.04 20 1 -0.01 0.03 -0.05 0.01 -0.02 0.04 0.01 -0.05 0.08 21 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.01 -0.02 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 23 1 0.04 -0.08 -0.02 -0.33 0.76 0.23 0.01 -0.02 -0.01 24 6 -0.03 0.01 -0.01 -0.01 0.00 0.00 -0.04 0.01 -0.02 25 1 0.26 -0.51 -0.02 0.00 -0.01 0.00 -0.18 0.35 0.01 26 1 -0.10 0.15 -0.48 0.00 0.00 0.01 0.10 -0.13 0.45 27 1 -0.01 -0.01 -0.01 0.07 0.08 0.08 -0.01 -0.01 -0.02 28 1 0.00 -0.02 0.03 0.00 0.03 -0.07 0.00 -0.04 0.08 29 1 0.42 0.03 -0.25 0.07 0.01 -0.04 0.43 0.03 -0.26 30 1 0.08 -0.12 0.38 0.02 -0.02 0.07 0.13 -0.16 0.53 82 83 84 A A A Frequencies -- 2749.6026 2753.4578 2760.0647 Red. masses -- 1.0555 1.0490 1.0665 Frc consts -- 4.7015 4.6858 4.7867 IR Inten -- 95.7434 15.8357 94.6139 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 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 -0.02 0.02 -0.01 -0.03 0.04 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.04 0.01 0.04 6 6 0.00 -0.03 0.02 0.00 0.02 -0.01 -0.01 -0.02 0.03 7 1 -0.15 0.24 -0.06 -0.33 0.54 -0.14 -0.05 0.08 -0.02 8 1 0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.01 9 1 -0.01 -0.01 0.00 0.02 0.02 0.00 0.01 0.01 0.00 10 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.06 -0.01 -0.02 11 1 0.00 0.00 -0.03 0.00 0.01 0.03 0.00 0.00 0.00 12 1 -0.33 0.12 0.31 0.06 -0.02 -0.06 0.54 -0.19 -0.52 13 1 0.31 0.00 -0.23 -0.20 0.00 0.15 0.37 0.01 -0.28 14 1 -0.28 0.43 -0.10 0.16 -0.24 0.05 -0.20 0.30 -0.06 15 1 0.18 -0.03 -0.18 0.44 -0.07 -0.44 0.09 -0.01 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.16 0.37 0.11 0.05 -0.11 -0.03 0.05 -0.11 -0.03 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.04 -0.07 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 26 1 -0.02 0.02 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 27 1 0.04 0.05 0.05 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 28 1 0.00 0.03 -0.06 0.00 -0.01 0.02 0.00 -0.01 0.01 29 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 30 1 -0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 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 -- 980.291422974.319093355.33629 X 1.00000 0.00194 0.00093 Y -0.00193 0.99990 -0.01426 Z -0.00096 0.01425 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08836 0.02912 0.02581 Rotational constants (GHZ): 1.84103 0.60677 0.53787 Zero-point vibrational energy 664788.4 (Joules/Mol) 158.88824 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.77 96.81 146.47 184.87 246.21 (Kelvin) 302.44 359.51 388.44 504.45 590.29 607.93 671.05 719.15 733.58 803.54 885.84 962.76 1128.37 1145.28 1162.43 1201.03 1255.87 1282.55 1295.49 1341.43 1350.23 1358.36 1400.09 1435.05 1443.10 1482.93 1509.41 1521.29 1531.93 1592.65 1612.68 1622.15 1632.72 1644.41 1662.57 1681.69 1697.97 1723.37 1731.05 1745.62 1755.97 1763.14 1771.48 1813.01 1824.55 1826.20 1837.82 1843.01 1849.20 1854.98 1861.33 1879.54 1885.17 1888.14 1901.40 1916.94 1925.82 1931.17 2020.41 2326.14 2527.22 3822.66 3830.94 3832.35 3847.96 3851.08 3863.74 3865.36 3871.10 3927.35 3937.17 3939.18 3940.92 3947.61 3949.01 3953.42 3956.06 3961.61 3971.11 Zero-point correction= 0.253205 (Hartree/Particle) Thermal correction to Energy= 0.264622 Thermal correction to Enthalpy= 0.265566 Thermal correction to Gibbs Free Energy= 0.215392 Sum of electronic and zero-point Energies= 0.319157 Sum of electronic and thermal Energies= 0.330575 Sum of electronic and thermal Enthalpies= 0.331519 Sum of electronic and thermal Free Energies= 0.281344 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 166.053 45.739 105.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.660 Vibrational 164.275 39.778 33.783 Vibration 1 0.594 1.983 5.757 Vibration 2 0.598 1.970 4.231 Vibration 3 0.604 1.948 3.420 Vibration 4 0.611 1.925 2.969 Vibration 5 0.626 1.878 2.423 Vibration 6 0.642 1.825 2.042 Vibration 7 0.663 1.763 1.731 Vibration 8 0.674 1.728 1.596 Vibration 9 0.728 1.574 1.163 Vibration 10 0.774 1.448 0.926 Vibration 11 0.785 1.421 0.883 Vibration 12 0.824 1.325 0.748 Vibration 13 0.855 1.250 0.659 Vibration 14 0.865 1.228 0.634 Vibration 15 0.914 1.121 0.527 Vibration 16 0.975 0.999 0.423 Q Log10(Q) Ln(Q) Total Bot 0.845206D-99 -99.073037 -228.124099 Total V=0 0.247008D+18 17.392711 40.048196 Vib (Bot) 0.930214-113 -113.031417 -260.264456 Vib (Bot) 1 0.665363D+01 0.823059 1.895162 Vib (Bot) 2 0.306622D+01 0.486603 1.120445 Vib (Bot) 3 0.201524D+01 0.304326 0.700737 Vib (Bot) 4 0.158722D+01 0.200636 0.461982 Vib (Bot) 5 0.117721D+01 0.070853 0.163144 Vib (Bot) 6 0.944783D+00 -0.024668 -0.056800 Vib (Bot) 7 0.781140D+00 -0.107271 -0.247001 Vib (Bot) 8 0.715847D+00 -0.145180 -0.334289 Vib (Bot) 9 0.526020D+00 -0.278998 -0.642417 Vib (Bot) 10 0.431144D+00 -0.365378 -0.841314 Vib (Bot) 11 0.414756D+00 -0.382207 -0.880064 Vib (Bot) 12 0.362740D+00 -0.440404 -1.014068 Vib (Bot) 13 0.328860D+00 -0.482989 -1.112122 Vib (Bot) 14 0.319515D+00 -0.495508 -1.140950 Vib (Bot) 15 0.278699D+00 -0.554864 -1.277622 Vib (Bot) 16 0.238602D+00 -0.622327 -1.432960 Vib (V=0) 0.271851D+04 3.434331 7.907839 Vib (V=0) 1 0.717239D+01 0.855664 1.970239 Vib (V=0) 2 0.360672D+01 0.557112 1.282798 Vib (V=0) 3 0.257634D+01 0.411003 0.946369 Vib (V=0) 4 0.216411D+01 0.335279 0.772008 Vib (V=0) 5 0.177899D+01 0.250173 0.576046 Vib (V=0) 6 0.156893D+01 0.195604 0.450395 Vib (V=0) 7 0.142746D+01 0.154563 0.355896 Vib (V=0) 8 0.137318D+01 0.137726 0.317126 Vib (V=0) 9 0.122574D+01 0.088398 0.203544 Vib (V=0) 10 0.116022D+01 0.064539 0.148606 Vib (V=0) 11 0.114963D+01 0.060559 0.139443 Vib (V=0) 12 0.111772D+01 0.048334 0.111293 Vib (V=0) 13 0.109846D+01 0.040783 0.093905 Vib (V=0) 14 0.109337D+01 0.038768 0.089266 Vib (V=0) 15 0.107243D+01 0.030368 0.069925 Vib (V=0) 16 0.105401D+01 0.022846 0.052605 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.111966D+07 6.049086 13.928535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005357 0.000002439 -0.000000711 2 6 0.000000037 0.000006870 0.000002649 3 6 -0.000011017 -0.000006919 -0.000008130 4 6 0.000015933 0.000012730 0.000011187 5 6 0.000000419 -0.000012960 0.000001891 6 6 -0.000010177 0.000010442 0.000002332 7 1 0.000003306 0.000000281 0.000002511 8 1 0.000002080 0.000000182 -0.000002485 9 1 0.000000481 -0.000002088 -0.000002088 10 1 -0.000002525 -0.000001807 -0.000001033 11 1 -0.000001042 -0.000001479 0.000000513 12 1 0.000000925 0.000001756 -0.000004184 13 1 0.000001228 -0.000000889 -0.000000792 14 1 0.000002675 -0.000002726 -0.000001651 15 1 0.000001654 -0.000003153 0.000003026 16 6 -0.000017180 -0.000003609 0.000017030 17 6 0.000000860 0.000018064 -0.000001589 18 6 0.000014646 0.000003276 -0.000010072 19 6 0.000004068 0.000004122 0.000003650 20 1 -0.000000806 -0.000006582 0.000001283 21 1 -0.000004057 -0.000003704 -0.000007429 22 6 -0.000004982 -0.000011458 -0.000008604 23 1 0.000002586 -0.000007102 0.000001968 24 6 -0.000002588 -0.000009318 0.000001509 25 1 -0.000003583 -0.000001693 0.000001685 26 1 -0.000001459 -0.000001688 0.000001007 27 1 -0.000002080 0.000003956 0.000001656 28 1 0.000004645 0.000005166 0.000000016 29 1 -0.000000054 0.000003456 -0.000003000 30 1 0.000000650 0.000004433 -0.000002143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018064 RMS 0.000006083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019708 RMS 0.000003060 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 --- 0.00117 0.00143 0.00244 0.00310 0.00553 Eigenvalues --- 0.00659 0.01261 0.01458 0.01613 0.01629 Eigenvalues --- 0.02165 0.02541 0.02664 0.03017 0.03025 Eigenvalues --- 0.03048 0.03093 0.03238 0.03372 0.03407 Eigenvalues --- 0.03487 0.03631 0.03858 0.03930 0.04511 Eigenvalues --- 0.05083 0.05359 0.05526 0.05538 0.05960 Eigenvalues --- 0.05979 0.06457 0.06618 0.06828 0.06912 Eigenvalues --- 0.07345 0.07659 0.07724 0.07865 0.07930 Eigenvalues --- 0.09144 0.09303 0.09537 0.09851 0.10500 Eigenvalues --- 0.11236 0.12976 0.14514 0.14847 0.15237 Eigenvalues --- 0.15906 0.16966 0.21562 0.23406 0.23970 Eigenvalues --- 0.24499 0.24983 0.25241 0.25310 0.25327 Eigenvalues --- 0.25348 0.25458 0.25484 0.25572 0.25668 Eigenvalues --- 0.26152 0.26346 0.26962 0.27188 0.27518 Eigenvalues --- 0.27575 0.28101 0.31137 0.32174 0.33233 Eigenvalues --- 0.35237 0.36526 0.37636 0.39368 0.41569 Eigenvalues --- 0.43696 0.45081 0.60311 0.70234 Angle between quadratic step and forces= 74.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028501 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94319 0.00000 0.00000 0.00000 0.00000 2.94319 R2 2.98725 0.00000 0.00000 0.00003 0.00003 2.98728 R3 2.08812 0.00000 0.00000 0.00000 0.00000 2.08813 R4 2.08488 0.00000 0.00000 0.00001 0.00001 2.08489 R5 2.98025 -0.00001 0.00000 -0.00004 -0.00004 2.98022 R6 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 R7 2.08467 0.00000 0.00000 0.00002 0.00002 2.08469 R8 2.83708 0.00000 0.00000 0.00003 0.00003 2.83711 R9 2.07752 0.00000 0.00000 0.00002 0.00002 2.07754 R10 2.08542 0.00000 0.00000 -0.00002 -0.00002 2.08541 R11 2.60383 0.00000 0.00000 0.00000 0.00000 2.60383 R12 2.75743 -0.00001 0.00000 -0.00002 -0.00002 2.75741 R13 2.81102 0.00000 0.00000 -0.00004 -0.00004 2.81098 R14 2.04961 0.00000 0.00000 0.00003 0.00003 2.04964 R15 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 R16 2.07776 0.00000 0.00000 -0.00001 -0.00001 2.07775 R17 2.84999 -0.00001 0.00000 0.00001 0.00001 2.85000 R18 2.55082 -0.00002 0.00000 -0.00003 -0.00003 2.55079 R19 2.90267 0.00000 0.00000 0.00001 0.00001 2.90269 R20 2.09718 -0.00001 0.00000 -0.00003 -0.00003 2.09714 R21 2.09560 0.00001 0.00000 0.00003 0.00003 2.09563 R22 2.82956 -0.00001 0.00000 -0.00002 -0.00002 2.82955 R23 2.05962 -0.00001 0.00000 -0.00002 -0.00002 2.05960 R24 2.89766 0.00000 0.00000 -0.00001 -0.00001 2.89765 R25 2.08814 0.00000 0.00000 -0.00002 -0.00002 2.08812 R26 2.09228 0.00000 0.00000 0.00001 0.00001 2.09229 R27 2.90279 0.00000 0.00000 0.00000 0.00000 2.90279 R28 2.09489 0.00000 0.00000 0.00002 0.00002 2.09492 R29 2.09948 -0.00001 0.00000 -0.00003 -0.00003 2.09945 R30 2.08744 0.00000 0.00000 -0.00002 -0.00002 2.08741 R31 2.09205 0.00000 0.00000 0.00002 0.00002 2.09207 A1 2.04017 0.00000 0.00000 0.00005 0.00005 2.04022 A2 1.89449 0.00000 0.00000 0.00001 0.00001 1.89450 A3 1.89400 0.00000 0.00000 0.00000 0.00000 1.89400 A4 1.87941 0.00000 0.00000 -0.00001 -0.00001 1.87940 A5 1.88412 0.00000 0.00000 -0.00003 -0.00003 1.88409 A6 1.86434 0.00000 0.00000 -0.00002 -0.00002 1.86432 A7 2.04416 0.00000 0.00000 0.00004 0.00004 2.04419 A8 1.88911 0.00000 0.00000 0.00001 0.00001 1.88912 A9 1.89557 0.00000 0.00000 -0.00002 -0.00002 1.89554 A10 1.87468 0.00000 0.00000 0.00000 0.00000 1.87468 A11 1.88750 0.00000 0.00000 0.00001 0.00001 1.88751 A12 1.86531 0.00000 0.00000 -0.00004 -0.00004 1.86527 A13 1.75051 0.00000 0.00000 0.00006 0.00006 1.75057 A14 1.93586 0.00000 0.00000 -0.00001 -0.00001 1.93585 A15 1.93078 0.00000 0.00000 0.00000 0.00000 1.93078 A16 2.00666 0.00000 0.00000 -0.00005 -0.00005 2.00662 A17 1.97782 0.00000 0.00000 0.00000 0.00000 1.97782 A18 1.86209 0.00000 0.00000 -0.00001 -0.00001 1.86208 A19 1.87819 -0.00001 0.00000 -0.00010 -0.00010 1.87808 A20 2.14966 0.00000 0.00000 0.00003 0.00003 2.14969 A21 2.17259 0.00001 0.00000 0.00006 0.00006 2.17265 A22 1.95427 0.00000 0.00000 0.00009 0.00009 1.95437 A23 2.12448 0.00000 0.00000 -0.00007 -0.00007 2.12441 A24 2.03573 0.00000 0.00000 -0.00002 -0.00002 2.03571 A25 1.72595 0.00000 0.00000 -0.00001 -0.00001 1.72594 A26 1.93164 0.00000 0.00000 -0.00003 -0.00003 1.93161 A27 1.93301 0.00000 0.00000 -0.00003 -0.00003 1.93298 A28 1.99134 0.00000 0.00000 0.00000 0.00000 1.99134 A29 2.00357 0.00000 0.00000 0.00005 0.00005 2.00362 A30 1.87556 0.00000 0.00000 0.00001 0.00001 1.87557 A31 2.06941 -0.00001 0.00000 -0.00008 -0.00008 2.06933 A32 2.08397 0.00001 0.00000 0.00006 0.00006 2.08403 A33 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 A34 1.96796 0.00000 0.00000 -0.00001 -0.00001 1.96795 A35 1.89465 0.00000 0.00000 0.00008 0.00008 1.89473 A36 1.92021 0.00000 0.00000 -0.00008 -0.00008 1.92013 A37 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A38 1.90600 0.00000 0.00000 0.00002 0.00002 1.90602 A39 1.85567 0.00000 0.00000 -0.00001 -0.00001 1.85566 A40 2.16523 0.00000 0.00000 0.00000 0.00000 2.16523 A41 2.11311 0.00000 0.00000 0.00001 0.00001 2.11312 A42 2.00478 0.00000 0.00000 -0.00001 -0.00001 2.00477 A43 1.93634 0.00000 0.00000 -0.00005 -0.00005 1.93629 A44 1.91878 0.00000 0.00000 0.00004 0.00004 1.91881 A45 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A46 1.92524 0.00000 0.00000 0.00003 0.00003 1.92528 A47 1.91331 0.00000 0.00000 0.00000 0.00000 1.91330 A48 1.85561 0.00000 0.00000 -0.00002 -0.00002 1.85559 A49 1.96786 0.00000 0.00000 -0.00005 -0.00005 1.96780 A50 1.91818 0.00000 0.00000 -0.00003 -0.00003 1.91815 A51 1.89535 0.00000 0.00000 0.00008 0.00008 1.89543 A52 1.91445 0.00000 0.00000 0.00001 0.00001 1.91446 A53 1.91711 0.00000 0.00000 0.00000 0.00000 1.91712 A54 1.84690 0.00000 0.00000 -0.00002 -0.00002 1.84689 A55 1.92833 0.00000 0.00000 -0.00005 -0.00005 1.92828 A56 1.92684 0.00000 0.00000 0.00005 0.00005 1.92689 A57 1.91498 0.00000 0.00000 0.00000 0.00000 1.91497 A58 1.92345 0.00000 0.00000 0.00004 0.00004 1.92348 A59 1.91319 0.00000 0.00000 -0.00002 -0.00002 1.91317 A60 1.85571 0.00000 0.00000 -0.00001 -0.00001 1.85570 D1 -0.62809 0.00000 0.00000 0.00027 0.00027 -0.62782 D2 1.49279 0.00000 0.00000 0.00031 0.00031 1.49310 D3 -2.77131 0.00000 0.00000 0.00026 0.00026 -2.77105 D4 1.50058 0.00000 0.00000 0.00030 0.00030 1.50088 D5 -2.66173 0.00000 0.00000 0.00034 0.00034 -2.66139 D6 -0.64264 0.00000 0.00000 0.00029 0.00029 -0.64236 D7 -2.76262 0.00000 0.00000 0.00028 0.00028 -2.76235 D8 -0.64175 0.00000 0.00000 0.00032 0.00032 -0.64143 D9 1.37734 0.00000 0.00000 0.00027 0.00027 1.37761 D10 0.71128 0.00000 0.00000 -0.00024 -0.00024 0.71104 D11 -1.38391 0.00000 0.00000 -0.00022 -0.00022 -1.38413 D12 2.82100 0.00000 0.00000 -0.00020 -0.00020 2.82080 D13 -1.42522 0.00000 0.00000 -0.00028 -0.00028 -1.42550 D14 2.76277 0.00000 0.00000 -0.00026 -0.00026 2.76251 D15 0.68450 0.00000 0.00000 -0.00024 -0.00024 0.68426 D16 2.85094 0.00000 0.00000 -0.00023 -0.00023 2.85071 D17 0.75575 0.00000 0.00000 -0.00022 -0.00022 0.75553 D18 -1.32252 0.00000 0.00000 -0.00019 -0.00019 -1.32272 D19 0.74815 0.00000 0.00000 -0.00012 -0.00012 0.74803 D20 2.87614 0.00000 0.00000 -0.00014 -0.00014 2.87600 D21 -1.34428 0.00000 0.00000 -0.00015 -0.00015 -1.34443 D22 -1.38023 0.00000 0.00000 -0.00016 -0.00016 -1.38040 D23 0.74777 0.00000 0.00000 -0.00019 -0.00019 0.74758 D24 2.81053 0.00000 0.00000 -0.00020 -0.00020 2.81033 D25 2.89550 0.00000 0.00000 -0.00012 -0.00012 2.89538 D26 -1.25968 0.00000 0.00000 -0.00014 -0.00014 -1.25983 D27 0.80308 0.00000 0.00000 -0.00015 -0.00015 0.80292 D28 -1.15383 0.00000 0.00000 0.00006 0.00006 -1.15377 D29 1.57754 0.00000 0.00000 0.00003 0.00003 1.57757 D30 3.05232 0.00000 0.00000 0.00005 0.00005 3.05237 D31 -0.49950 0.00000 0.00000 0.00003 0.00003 -0.49947 D32 0.90421 0.00000 0.00000 0.00010 0.00010 0.90430 D33 -2.64761 0.00000 0.00000 0.00007 0.00007 -2.64754 D34 1.58290 0.00000 0.00000 0.00004 0.00004 1.58294 D35 -0.94550 0.00000 0.00000 0.00004 0.00004 -0.94546 D36 -1.14173 0.00000 0.00000 0.00008 0.00008 -1.14165 D37 2.61306 0.00000 0.00000 0.00008 0.00008 2.61314 D38 -0.04079 0.00000 0.00000 0.00036 0.00036 -0.04043 D39 3.03983 0.00000 0.00000 0.00029 0.00029 3.04012 D40 2.62153 0.00000 0.00000 0.00029 0.00029 2.62182 D41 -0.58103 0.00000 0.00000 0.00022 0.00022 -0.58081 D42 -1.18814 0.00000 0.00000 0.00001 0.00001 -1.18812 D43 0.86225 0.00000 0.00000 -0.00003 -0.00003 0.86222 D44 3.03797 0.00000 0.00000 0.00004 0.00004 3.03801 D45 1.37392 0.00000 0.00000 -0.00001 -0.00001 1.37391 D46 -2.85888 0.00000 0.00000 -0.00005 -0.00005 -2.85893 D47 -0.68315 0.00000 0.00000 0.00001 0.00001 -0.68314 D48 -2.90279 0.00000 0.00000 -0.00025 -0.00025 -2.90305 D49 1.25354 0.00000 0.00000 -0.00030 -0.00030 1.25323 D50 -0.77043 0.00000 0.00000 -0.00029 -0.00029 -0.77072 D51 0.30139 0.00000 0.00000 -0.00019 -0.00019 0.30121 D52 -1.82547 0.00000 0.00000 -0.00023 -0.00023 -1.82570 D53 2.43375 0.00000 0.00000 -0.00022 -0.00022 2.43353 D54 -3.11721 0.00000 0.00000 0.00022 0.00022 -3.11699 D55 0.03713 0.00000 0.00000 0.00028 0.00028 0.03741 D56 -0.03872 0.00000 0.00000 0.00015 0.00015 -0.03857 D57 3.11562 0.00000 0.00000 0.00021 0.00021 3.11583 D58 -0.79774 0.00000 0.00000 0.00003 0.00003 -0.79772 D59 -2.93205 0.00000 0.00000 -0.00001 -0.00001 -2.93206 D60 1.31757 0.00000 0.00000 -0.00001 -0.00001 1.31756 D61 1.31702 0.00000 0.00000 0.00012 0.00012 1.31714 D62 -0.81728 0.00000 0.00000 0.00008 0.00008 -0.81720 D63 -2.85085 0.00000 0.00000 0.00008 0.00008 -2.85076 D64 -2.93808 0.00000 0.00000 0.00012 0.00012 -2.93796 D65 1.21080 0.00000 0.00000 0.00008 0.00008 1.21089 D66 -0.82276 0.00000 0.00000 0.00008 0.00008 -0.82268 D67 0.27919 0.00000 0.00000 0.00006 0.00006 0.27925 D68 2.42088 0.00000 0.00000 0.00001 0.00001 2.42090 D69 -1.84954 0.00000 0.00000 0.00003 0.00003 -1.84951 D70 -2.87444 0.00000 0.00000 0.00000 0.00000 -2.87444 D71 -0.73274 0.00000 0.00000 -0.00004 -0.00004 -0.73279 D72 1.28002 0.00000 0.00000 -0.00003 -0.00003 1.27999 D73 1.04498 0.00000 0.00000 0.00018 0.00018 1.04516 D74 -3.10607 0.00000 0.00000 0.00022 0.00022 -3.10585 D75 -1.06642 0.00000 0.00000 0.00024 0.00024 -1.06618 D76 -3.10766 0.00000 0.00000 0.00021 0.00021 -3.10745 D77 -0.97553 0.00000 0.00000 0.00026 0.00026 -0.97528 D78 1.06412 0.00000 0.00000 0.00027 0.00027 1.06440 D79 -1.07006 0.00000 0.00000 0.00021 0.00021 -1.06986 D80 1.06206 0.00000 0.00000 0.00025 0.00025 1.06231 D81 3.10172 0.00000 0.00000 0.00027 0.00027 3.10199 D82 -0.76894 0.00000 0.00000 -0.00021 -0.00021 -0.76916 D83 -2.90306 0.00000 0.00000 -0.00027 -0.00027 -2.90333 D84 1.34352 0.00000 0.00000 -0.00027 -0.00027 1.34325 D85 -2.91272 0.00000 0.00000 -0.00015 -0.00015 -2.91287 D86 1.23634 0.00000 0.00000 -0.00020 -0.00020 1.23614 D87 -0.80026 0.00000 0.00000 -0.00020 -0.00020 -0.80046 D88 1.34746 0.00000 0.00000 -0.00014 -0.00014 1.34732 D89 -0.78666 0.00000 0.00000 -0.00019 -0.00019 -0.78685 D90 -2.82327 0.00000 0.00000 -0.00019 -0.00019 -2.82346 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-1.037681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5575 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5808 -DE/DX = 0.0 ! ! R3 R(1,10) 1.105 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1033 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5771 -DE/DX = 0.0 ! ! R6 R(2,8) 1.107 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1032 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5013 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0994 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1036 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3779 -DE/DX = 0.0 ! ! R12 R(4,16) 1.4592 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4875 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0846 -DE/DX = 0.0 ! ! R15 R(6,13) 1.1034 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0995 -DE/DX = 0.0 ! ! R17 R(16,17) 1.5081 -DE/DX = 0.0 ! ! R18 R(16,18) 1.3498 -DE/DX = 0.0 ! ! R19 R(17,19) 1.536 -DE/DX = 0.0 ! ! R20 R(17,20) 1.1098 -DE/DX = 0.0 ! ! R21 R(17,21) 1.1089 -DE/DX = 0.0 ! ! R22 R(18,22) 1.4973 -DE/DX = 0.0 ! ! R23 R(18,23) 1.0899 -DE/DX = 0.0 ! ! R24 R(19,24) 1.5334 -DE/DX = 0.0 ! ! R25 R(19,25) 1.105 -DE/DX = 0.0 ! ! R26 R(19,26) 1.1072 -DE/DX = 0.0 ! ! R27 R(22,24) 1.5361 -DE/DX = 0.0 ! ! R28 R(22,27) 1.1086 -DE/DX = 0.0 ! ! R29 R(22,28) 1.111 -DE/DX = 0.0 ! ! R30 R(24,29) 1.1046 -DE/DX = 0.0 ! ! R31 R(24,30) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.8932 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.546 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.5185 -DE/DX = 0.0 ! ! A4 A(6,1,10) 107.6823 -DE/DX = 0.0 ! ! A5 A(6,1,11) 107.9522 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.8186 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.1215 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.2379 -DE/DX = 0.0 ! ! A9 A(1,2,9) 108.6079 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.4112 -DE/DX = 0.0 ! ! A11 A(3,2,9) 108.1461 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.8743 -DE/DX = 0.0 ! ! A13 A(2,3,4) 100.2966 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.9167 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.6253 -DE/DX = 0.0 ! ! A16 A(4,3,7) 114.9734 -DE/DX = 0.0 ! ! A17 A(4,3,15) 113.3209 -DE/DX = 0.0 ! ! A18 A(7,3,15) 106.6898 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.6122 -DE/DX = 0.0 ! ! A20 A(3,4,16) 123.1666 -DE/DX = 0.0 ! ! A21 A(5,4,16) 124.4802 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.9717 -DE/DX = 0.0 ! ! A23 A(4,5,12) 121.7238 -DE/DX = 0.0 ! ! A24 A(6,5,12) 116.6388 -DE/DX = 0.0 ! ! A25 A(1,6,5) 98.8898 -DE/DX = 0.0 ! ! A26 A(1,6,13) 110.6747 -DE/DX = 0.0 ! ! A27 A(1,6,14) 110.7534 -DE/DX = 0.0 ! ! A28 A(5,6,13) 114.0954 -DE/DX = 0.0 ! ! A29 A(5,6,14) 114.7961 -DE/DX = 0.0 ! ! A30 A(13,6,14) 107.4616 -DE/DX = 0.0 ! ! A31 A(4,16,17) 118.5684 -DE/DX = 0.0 ! ! A32 A(4,16,18) 119.4026 -DE/DX = 0.0 ! ! A33 A(17,16,18) 121.933 -DE/DX = 0.0 ! ! A34 A(16,17,19) 112.7559 -DE/DX = 0.0 ! ! A35 A(16,17,20) 108.5554 -DE/DX = 0.0 ! ! A36 A(16,17,21) 110.0199 -DE/DX = 0.0 ! ! A37 A(19,17,20) 109.7773 -DE/DX = 0.0 ! ! A38 A(19,17,21) 109.206 -DE/DX = 0.0 ! ! A39 A(20,17,21) 106.3222 -DE/DX = 0.0 ! ! A40 A(16,18,22) 124.0588 -DE/DX = 0.0 ! ! A41 A(16,18,23) 121.0721 -DE/DX = 0.0 ! ! A42 A(22,18,23) 114.8655 -DE/DX = 0.0 ! ! A43 A(17,19,24) 110.9438 -DE/DX = 0.0 ! ! A44 A(17,19,25) 109.9379 -DE/DX = 0.0 ! ! A45 A(17,19,26) 109.5986 -DE/DX = 0.0 ! ! A46 A(24,19,25) 110.3084 -DE/DX = 0.0 ! ! A47 A(24,19,26) 109.6244 -DE/DX = 0.0 ! ! A48 A(25,19,26) 106.3185 -DE/DX = 0.0 ! ! A49 A(18,22,24) 112.7498 -DE/DX = 0.0 ! ! A50 A(18,22,27) 109.9034 -DE/DX = 0.0 ! ! A51 A(18,22,28) 108.5957 -DE/DX = 0.0 ! ! A52 A(24,22,27) 109.6899 -DE/DX = 0.0 ! ! A53 A(24,22,28) 109.8426 -DE/DX = 0.0 ! ! A54 A(27,22,28) 105.8198 -DE/DX = 0.0 ! ! A55 A(19,24,22) 110.4853 -DE/DX = 0.0 ! ! A56 A(19,24,29) 110.4 -DE/DX = 0.0 ! ! A57 A(19,24,30) 109.7201 -DE/DX = 0.0 ! ! A58 A(22,24,29) 110.2055 -DE/DX = 0.0 ! ! A59 A(22,24,30) 109.6179 -DE/DX = 0.0 ! ! A60 A(29,24,30) 106.3243 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -35.9867 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 85.5305 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -158.7842 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 85.9769 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -152.5059 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -36.8206 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -158.2867 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -36.7696 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 78.9158 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 40.7533 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -79.2923 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 161.6315 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -81.6592 -DE/DX = 0.0 ! ! D14 D(10,1,6,13) 158.2952 -DE/DX = 0.0 ! ! D15 D(10,1,6,14) 39.219 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 163.3468 -DE/DX = 0.0 ! ! D17 D(11,1,6,13) 43.3012 -DE/DX = 0.0 ! ! D18 D(11,1,6,14) -75.775 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 42.8656 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 164.791 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) -77.0215 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -79.0815 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 42.8439 -DE/DX = 0.0 ! ! D24 D(8,2,3,15) 161.0314 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 165.9 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -72.1745 -DE/DX = 0.0 ! ! D27 D(9,2,3,15) 46.013 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -66.1097 -DE/DX = 0.0 ! ! D29 D(2,3,4,16) 90.3862 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) 174.8851 -DE/DX = 0.0 ! ! D31 D(7,3,4,16) -28.619 -DE/DX = 0.0 ! ! D32 D(15,3,4,5) 51.8072 -DE/DX = 0.0 ! ! D33 D(15,3,4,16) -151.6969 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 90.6932 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) -54.1731 -DE/DX = 0.0 ! ! D36 D(16,4,5,6) -65.4163 -DE/DX = 0.0 ! ! D37 D(16,4,5,12) 149.7173 -DE/DX = 0.0 ! ! D38 D(3,4,16,17) -2.3371 -DE/DX = 0.0 ! ! D39 D(3,4,16,18) 174.1695 -DE/DX = 0.0 ! ! D40 D(5,4,16,17) 150.2028 -DE/DX = 0.0 ! ! D41 D(5,4,16,18) -33.2906 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -68.0752 -DE/DX = 0.0 ! ! D43 D(4,5,6,13) 49.4033 -DE/DX = 0.0 ! ! D44 D(4,5,6,14) 174.063 -DE/DX = 0.0 ! ! D45 D(12,5,6,1) 78.7199 -DE/DX = 0.0 ! ! D46 D(12,5,6,13) -163.8016 -DE/DX = 0.0 ! ! D47 D(12,5,6,14) -39.1419 -DE/DX = 0.0 ! ! D48 D(4,16,17,19) -166.3178 -DE/DX = 0.0 ! ! D49 D(4,16,17,20) 71.8223 -DE/DX = 0.0 ! ! D50 D(4,16,17,21) -44.1427 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 17.2685 -DE/DX = 0.0 ! ! D52 D(18,16,17,20) -104.5914 -DE/DX = 0.0 ! ! D53 D(18,16,17,21) 139.4436 -DE/DX = 0.0 ! ! D54 D(4,16,18,22) -178.6031 -DE/DX = 0.0 ! ! D55 D(4,16,18,23) 2.1272 -DE/DX = 0.0 ! ! D56 D(17,16,18,22) -2.2185 -DE/DX = 0.0 ! ! D57 D(17,16,18,23) 178.5118 -DE/DX = 0.0 ! ! D58 D(16,17,19,24) -45.7073 -DE/DX = 0.0 ! ! D59 D(16,17,19,25) -167.994 -DE/DX = 0.0 ! ! D60 D(16,17,19,26) 75.4912 -DE/DX = 0.0 ! ! D61 D(20,17,19,24) 75.46 -DE/DX = 0.0 ! ! D62 D(20,17,19,25) -46.8267 -DE/DX = 0.0 ! ! D63 D(20,17,19,26) -163.3415 -DE/DX = 0.0 ! ! D64 D(21,17,19,24) -168.3394 -DE/DX = 0.0 ! ! D65 D(21,17,19,25) 69.3739 -DE/DX = 0.0 ! ! D66 D(21,17,19,26) -47.1409 -DE/DX = 0.0 ! ! D67 D(16,18,22,24) 15.9964 -DE/DX = 0.0 ! ! D68 D(16,18,22,27) 138.7064 -DE/DX = 0.0 ! ! D69 D(16,18,22,28) -105.9707 -DE/DX = 0.0 ! ! D70 D(23,18,22,24) -164.693 -DE/DX = 0.0 ! ! D71 D(23,18,22,27) -41.9831 -DE/DX = 0.0 ! ! D72 D(23,18,22,28) 73.3398 -DE/DX = 0.0 ! ! D73 D(17,19,24,22) 59.8731 -DE/DX = 0.0 ! ! D74 D(17,19,24,29) -177.9649 -DE/DX = 0.0 ! ! D75 D(17,19,24,30) -61.1011 -DE/DX = 0.0 ! ! D76 D(25,19,24,22) -178.0559 -DE/DX = 0.0 ! ! D77 D(25,19,24,29) -55.894 -DE/DX = 0.0 ! ! D78 D(25,19,24,30) 60.9698 -DE/DX = 0.0 ! ! D79 D(26,19,24,22) -61.3102 -DE/DX = 0.0 ! ! D80 D(26,19,24,29) 60.8517 -DE/DX = 0.0 ! ! D81 D(26,19,24,30) 177.7155 -DE/DX = 0.0 ! ! D82 D(18,22,24,19) -44.0572 -DE/DX = 0.0 ! ! D83 D(18,22,24,29) -166.3333 -DE/DX = 0.0 ! ! D84 D(18,22,24,30) 76.9779 -DE/DX = 0.0 ! ! D85 D(27,22,24,19) -166.8865 -DE/DX = 0.0 ! ! D86 D(27,22,24,29) 70.8373 -DE/DX = 0.0 ! ! D87 D(27,22,24,30) -45.8515 -DE/DX = 0.0 ! ! D88 D(28,22,24,19) 77.2038 -DE/DX = 0.0 ! ! D89 D(28,22,24,29) -45.0724 -DE/DX = 0.0 ! ! 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 22:49:11 2018.