Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10629 -0.82446 0.99701 C -0.7526 0.59541 0.67115 C -1.81339 1.52547 0.20882 C -2.97105 0.70044 -0.3989 C -2.46745 -0.57733 -1.09605 C -1.77991 -1.56112 -0.11975 H -3.6838 0.42349 0.40095 H -3.30929 -1.08412 -1.59996 H -1.04143 -2.17563 -0.67479 C 0.69702 0.62112 0.69223 C 1.74974 1.56457 0.24122 C 2.53259 0.87783 -0.90251 C 2.98284 -0.55175 -0.54764 C 1.81067 -1.45911 -0.10567 C 1.09323 -0.78683 1.0233 H 1.32427 2.52364 -0.10686 H 1.892 0.84543 -1.80506 H 3.49087 -1.00505 -1.41806 H 1.11817 -1.62276 -0.95746 H -2.52411 -2.27512 0.28252 H -1.75022 -0.29494 -1.89091 H -3.53432 1.32175 -1.11735 H -1.40727 2.23115 -0.54219 H 2.18708 -2.45696 0.18194 H 3.73357 -0.50985 0.26454 H 3.41412 1.48949 -1.16593 H 2.43211 1.81072 1.07884 H -2.18568 2.14861 1.04514 H 0.88633 -1.25814 1.96137 H -0.89573 -1.27292 1.9454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4991 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4979 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4846 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.45 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.546 calculate D2E/DX2 analytically ! ! R7 R(3,23) 1.1077 calculate D2E/DX2 analytically ! ! R8 R(3,28) 1.1074 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5402 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.1066 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.1043 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5472 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.1043 calculate D2E/DX2 analytically ! ! R14 R(5,21) 1.1072 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.1095 calculate D2E/DX2 analytically ! ! R16 R(6,20) 1.107 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.4838 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.4996 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.5468 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.1054 calculate D2E/DX2 analytically ! ! R21 R(11,27) 1.1081 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.5402 calculate D2E/DX2 analytically ! ! R23 R(12,17) 1.1073 calculate D2E/DX2 analytically ! ! R24 R(12,26) 1.1048 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.5468 calculate D2E/DX2 analytically ! ! R26 R(13,18) 1.1051 calculate D2E/DX2 analytically ! ! R27 R(13,25) 1.1068 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.4971 calculate D2E/DX2 analytically ! ! R29 R(14,19) 1.1099 calculate D2E/DX2 analytically ! ! R30 R(14,24) 1.1046 calculate D2E/DX2 analytically ! ! R31 R(15,29) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.1958 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 122.9021 calculate D2E/DX2 analytically ! ! A3 A(6,1,30) 122.9021 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5033 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 104.4483 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 135.0528 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.8526 calculate D2E/DX2 analytically ! ! A8 A(2,3,23) 110.3821 calculate D2E/DX2 analytically ! ! A9 A(2,3,28) 110.9497 calculate D2E/DX2 analytically ! ! A10 A(4,3,23) 110.3653 calculate D2E/DX2 analytically ! ! A11 A(4,3,28) 110.207 calculate D2E/DX2 analytically ! ! A12 A(23,3,28) 106.0703 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.0737 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 109.3744 calculate D2E/DX2 analytically ! ! A15 A(3,4,22) 109.7205 calculate D2E/DX2 analytically ! ! A16 A(5,4,7) 109.2775 calculate D2E/DX2 analytically ! ! A17 A(5,4,22) 109.8192 calculate D2E/DX2 analytically ! ! A18 A(7,4,22) 106.412 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7803 calculate D2E/DX2 analytically ! ! A20 A(4,5,8) 109.7558 calculate D2E/DX2 analytically ! ! A21 A(4,5,21) 108.9746 calculate D2E/DX2 analytically ! ! A22 A(6,5,8) 109.5662 calculate D2E/DX2 analytically ! ! A23 A(6,5,21) 109.1061 calculate D2E/DX2 analytically ! ! A24 A(8,5,21) 106.4555 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.9525 calculate D2E/DX2 analytically ! ! A26 A(1,6,9) 110.2446 calculate D2E/DX2 analytically ! ! A27 A(1,6,20) 110.4019 calculate D2E/DX2 analytically ! ! A28 A(5,6,9) 109.4076 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 109.9192 calculate D2E/DX2 analytically ! ! A30 A(9,6,20) 105.784 calculate D2E/DX2 analytically ! ! A31 A(2,10,11) 135.7364 calculate D2E/DX2 analytically ! ! A32 A(2,10,15) 104.5188 calculate D2E/DX2 analytically ! ! A33 A(11,10,15) 118.4639 calculate D2E/DX2 analytically ! ! A34 A(10,11,12) 107.5495 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 111.9795 calculate D2E/DX2 analytically ! ! A36 A(10,11,27) 110.3884 calculate D2E/DX2 analytically ! ! A37 A(12,11,16) 110.3137 calculate D2E/DX2 analytically ! ! A38 A(12,11,27) 110.2366 calculate D2E/DX2 analytically ! ! A39 A(16,11,27) 106.3982 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 112.9337 calculate D2E/DX2 analytically ! ! A41 A(11,12,17) 108.8385 calculate D2E/DX2 analytically ! ! A42 A(11,12,26) 109.5316 calculate D2E/DX2 analytically ! ! A43 A(13,12,17) 109.2546 calculate D2E/DX2 analytically ! ! A44 A(13,12,26) 109.606 calculate D2E/DX2 analytically ! ! A45 A(17,12,26) 106.4667 calculate D2E/DX2 analytically ! ! A46 A(12,13,14) 112.8778 calculate D2E/DX2 analytically ! ! A47 A(12,13,18) 109.49 calculate D2E/DX2 analytically ! ! A48 A(12,13,25) 109.4034 calculate D2E/DX2 analytically ! ! A49 A(14,13,18) 109.4391 calculate D2E/DX2 analytically ! ! A50 A(14,13,25) 109.0589 calculate D2E/DX2 analytically ! ! A51 A(18,13,25) 106.3611 calculate D2E/DX2 analytically ! ! A52 A(13,14,15) 108.3734 calculate D2E/DX2 analytically ! ! A53 A(13,14,19) 109.8778 calculate D2E/DX2 analytically ! ! A54 A(13,14,24) 110.248 calculate D2E/DX2 analytically ! ! A55 A(15,14,19) 110.24 calculate D2E/DX2 analytically ! ! A56 A(15,14,24) 111.8773 calculate D2E/DX2 analytically ! ! A57 A(19,14,24) 106.2151 calculate D2E/DX2 analytically ! ! A58 A(10,15,14) 112.4412 calculate D2E/DX2 analytically ! ! A59 A(10,15,29) 123.7794 calculate D2E/DX2 analytically ! ! A60 A(14,15,29) 123.7794 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 55.7092 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) -114.5429 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) -124.2908 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,10) 65.4571 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -23.5069 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 97.8566 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,20) -145.624 calculate D2E/DX2 analytically ! ! D8 D(30,1,6,5) 156.4931 calculate D2E/DX2 analytically ! ! D9 D(30,1,6,9) -82.1434 calculate D2E/DX2 analytically ! ! D10 D(30,1,6,20) 34.376 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -23.4164 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,23) -144.6922 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,28) 98.0203 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) 143.1636 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,23) 21.8879 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,28) -95.3996 calculate D2E/DX2 analytically ! ! D17 D(1,2,10,11) 166.4206 calculate D2E/DX2 analytically ! ! D18 D(1,2,10,15) 0.2311 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,11) -1.5398 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,15) -167.7292 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -33.2009 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,7) 88.1479 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,22) -155.479 calculate D2E/DX2 analytically ! ! D24 D(23,3,4,5) 88.0851 calculate D2E/DX2 analytically ! ! D25 D(23,3,4,7) -150.5661 calculate D2E/DX2 analytically ! ! D26 D(23,3,4,22) -34.1929 calculate D2E/DX2 analytically ! ! D27 D(28,3,4,5) -155.0899 calculate D2E/DX2 analytically ! ! D28 D(28,3,4,7) -33.7411 calculate D2E/DX2 analytically ! ! D29 D(28,3,4,22) 82.6321 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 63.0692 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,8) -174.4666 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,21) -58.2499 calculate D2E/DX2 analytically ! ! D33 D(7,4,5,6) -58.3353 calculate D2E/DX2 analytically ! ! D34 D(7,4,5,8) 64.1289 calculate D2E/DX2 analytically ! ! D35 D(7,4,5,21) -179.6544 calculate D2E/DX2 analytically ! ! D36 D(22,4,5,6) -174.709 calculate D2E/DX2 analytically ! ! D37 D(22,4,5,8) -52.2448 calculate D2E/DX2 analytically ! ! D38 D(22,4,5,21) 63.9719 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -31.1507 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,9) -153.0045 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,20) 91.2473 calculate D2E/DX2 analytically ! ! D42 D(8,5,6,1) -153.7212 calculate D2E/DX2 analytically ! ! D43 D(8,5,6,9) 84.4251 calculate D2E/DX2 analytically ! ! D44 D(8,5,6,20) -31.3232 calculate D2E/DX2 analytically ! ! D45 D(21,5,6,1) 90.0937 calculate D2E/DX2 analytically ! ! D46 D(21,5,6,9) -31.7601 calculate D2E/DX2 analytically ! ! D47 D(21,5,6,20) -147.5083 calculate D2E/DX2 analytically ! ! D48 D(2,10,11,12) -114.0706 calculate D2E/DX2 analytically ! ! D49 D(2,10,11,16) 7.2809 calculate D2E/DX2 analytically ! ! D50 D(2,10,11,27) 125.6268 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,12) 50.6893 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,16) 172.0408 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,27) -69.6133 calculate D2E/DX2 analytically ! ! D54 D(2,10,15,14) 114.0381 calculate D2E/DX2 analytically ! ! D55 D(2,10,15,29) -65.9619 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,14) -55.0371 calculate D2E/DX2 analytically ! ! D57 D(11,10,15,29) 124.9629 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,13) -49.5004 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,17) 72.0127 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,26) -171.9589 calculate D2E/DX2 analytically ! ! D61 D(16,11,12,13) -171.8882 calculate D2E/DX2 analytically ! ! D62 D(16,11,12,17) -50.3752 calculate D2E/DX2 analytically ! ! D63 D(16,11,12,26) 65.6532 calculate D2E/DX2 analytically ! ! D64 D(27,11,12,13) 70.8982 calculate D2E/DX2 analytically ! ! D65 D(27,11,12,17) -167.5887 calculate D2E/DX2 analytically ! ! D66 D(27,11,12,26) -51.5603 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 55.0684 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,18) 177.244 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,25) -66.5586 calculate D2E/DX2 analytically ! ! D70 D(17,12,13,14) -66.2093 calculate D2E/DX2 analytically ! ! D71 D(17,12,13,18) 55.9664 calculate D2E/DX2 analytically ! ! D72 D(17,12,13,25) 172.1638 calculate D2E/DX2 analytically ! ! D73 D(26,12,13,14) 177.4853 calculate D2E/DX2 analytically ! ! D74 D(26,12,13,18) -60.339 calculate D2E/DX2 analytically ! ! D75 D(26,12,13,25) 55.8583 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,15) -54.6662 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,19) 65.8457 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,24) -177.4192 calculate D2E/DX2 analytically ! ! D79 D(18,13,14,15) -176.8705 calculate D2E/DX2 analytically ! ! D80 D(18,13,14,19) -56.3585 calculate D2E/DX2 analytically ! ! D81 D(18,13,14,24) 60.3766 calculate D2E/DX2 analytically ! ! D82 D(25,13,14,15) 67.1551 calculate D2E/DX2 analytically ! ! D83 D(25,13,14,19) -172.3329 calculate D2E/DX2 analytically ! ! D84 D(25,13,14,24) -55.5978 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,10) 52.504 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,29) -127.496 calculate D2E/DX2 analytically ! ! D87 D(19,14,15,10) -67.7826 calculate D2E/DX2 analytically ! ! D88 D(19,14,15,29) 112.2174 calculate D2E/DX2 analytically ! ! D89 D(24,14,15,10) 174.2626 calculate D2E/DX2 analytically ! ! D90 D(24,14,15,29) -5.7374 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106290 -0.824461 0.997010 2 6 0 -0.752601 0.595409 0.671155 3 6 0 -1.813391 1.525474 0.208823 4 6 0 -2.971053 0.700440 -0.398897 5 6 0 -2.467447 -0.577326 -1.096045 6 6 0 -1.779913 -1.561123 -0.119754 7 1 0 -3.683802 0.423492 0.400954 8 1 0 -3.309290 -1.084124 -1.599961 9 1 0 -1.041427 -2.175634 -0.674792 10 6 0 0.697018 0.621120 0.692234 11 6 0 1.749741 1.564566 0.241221 12 6 0 2.532595 0.877826 -0.902506 13 6 0 2.982840 -0.551745 -0.547642 14 6 0 1.810670 -1.459111 -0.105670 15 6 0 1.093231 -0.786832 1.023303 16 1 0 1.324269 2.523636 -0.106858 17 1 0 1.892002 0.845430 -1.805062 18 1 0 3.490868 -1.005050 -1.418061 19 1 0 1.118174 -1.622756 -0.957460 20 1 0 -2.524108 -2.275120 0.282523 21 1 0 -1.750223 -0.294936 -1.890910 22 1 0 -3.534317 1.321749 -1.117347 23 1 0 -1.407268 2.231147 -0.542190 24 1 0 2.187079 -2.456964 0.181937 25 1 0 3.733574 -0.509851 0.264539 26 1 0 3.414118 1.489490 -1.165932 27 1 0 2.432113 1.810722 1.078842 28 1 0 -2.185685 2.148614 1.045144 29 1 0 0.886332 -1.258135 1.961367 30 1 0 -0.895731 -1.272922 1.945403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499103 0.000000 3 C 2.577485 1.484603 0.000000 4 C 2.784102 2.465273 1.546023 0.000000 5 C 2.508925 2.727453 2.559734 1.540234 0.000000 6 C 1.497866 2.516255 3.104217 2.571265 1.547160 7 H 2.925105 2.948644 2.179384 1.106559 2.173054 8 H 3.415391 3.809916 3.509902 2.177528 1.104299 9 H 2.150535 3.094135 3.882641 3.474389 2.183020 10 C 2.331204 1.450000 2.711770 3.827741 3.827278 11 C 3.799419 2.717687 3.563494 4.841731 4.915349 12 C 4.443808 3.653584 4.532338 5.529487 5.211079 13 C 4.379647 4.093280 5.281184 6.085962 5.477867 14 C 3.182348 3.375628 4.705366 5.254952 4.478914 15 C 2.200000 2.332744 3.802445 4.555550 4.148970 16 H 4.282044 2.938835 3.307702 4.675374 4.997156 17 H 4.430564 3.631540 4.271783 5.064348 4.640230 18 H 5.196060 4.993327 6.097988 6.760459 5.982320 19 H 3.066833 3.327528 4.457089 4.736139 3.737487 20 H 2.150607 3.395469 3.867178 3.085134 2.187730 21 H 3.005850 2.890007 2.779705 2.169632 1.107233 22 H 3.869372 3.385890 2.182159 1.104292 2.178337 23 H 3.434599 2.139260 1.107669 2.192948 3.052582 24 H 3.765061 4.265915 5.644847 6.075598 5.179854 25 H 4.905077 4.638179 5.908847 6.845215 6.348890 26 H 5.519672 4.640669 5.405376 6.479301 6.234534 27 H 4.412616 3.433016 4.343110 5.710573 5.868441 28 H 3.163319 2.146169 1.107402 2.190723 3.477762 29 H 2.255792 2.790408 4.255396 4.928112 4.589020 30 H 1.070000 2.266022 3.418893 3.700927 3.493501 6 7 8 9 10 6 C 0.000000 7 H 2.799040 0.000000 8 H 2.181177 2.533145 0.000000 9 H 1.109528 3.859382 2.681517 0.000000 10 C 3.399514 4.394938 4.920622 3.565499 0.000000 11 C 4.728498 5.554363 5.999942 4.755922 1.483822 12 C 5.015864 6.367811 6.201879 4.706283 2.445084 13 C 4.887304 6.804045 6.401695 4.341417 2.852698 14 C 3.592059 5.830101 5.346729 2.995290 2.490830 15 C 3.187642 4.967116 5.133428 3.060892 1.499639 16 H 5.130435 5.454287 6.059303 5.291711 2.156747 17 H 4.702629 6.011167 5.551457 4.359970 2.777551 18 H 5.456734 7.538265 6.803050 4.739664 3.860489 19 H 3.017359 5.393643 4.506148 2.247098 2.816708 20 H 1.106998 2.939630 2.361933 1.767680 4.351060 21 H 2.177408 3.083425 1.771485 2.349119 3.674341 22 H 3.519102 1.770438 2.464098 4.317643 4.655068 23 H 3.833879 3.056100 3.965802 4.423928 2.923014 24 H 4.078060 6.543106 5.938849 3.352071 3.457642 25 H 5.625957 7.477112 7.308083 5.143715 3.268439 26 H 6.113811 7.346560 7.212218 5.790184 3.404332 27 H 5.526946 6.307801 6.965618 5.570614 2.138965 28 H 3.909448 2.373896 4.325467 4.792351 3.281426 29 H 3.395840 5.113598 5.506050 3.392255 2.275552 30 H 2.264886 3.610607 4.293078 2.775164 2.773928 11 12 13 14 15 11 C 0.000000 12 C 1.546798 0.000000 13 C 2.573249 1.540234 0.000000 14 C 3.044120 2.572430 1.546814 0.000000 15 C 2.563538 2.924310 2.468553 1.497083 0.000000 16 H 1.105441 2.191301 3.521806 4.012339 3.505686 17 H 2.173630 1.107256 2.173276 2.864517 3.361838 18 H 3.519612 2.174697 1.105082 2.179818 3.428781 19 H 3.463342 2.873416 2.189063 1.109899 2.150072 20 H 5.745492 6.075821 5.829723 4.427964 3.981067 21 H 4.500387 4.549158 4.926683 4.149981 4.101198 22 H 5.461313 6.086924 6.804989 6.109465 5.517490 23 H 3.320357 4.181366 5.197842 4.915657 4.220362 24 H 4.045675 3.523666 2.189836 1.104587 2.166504 25 H 2.870426 2.174854 1.106795 2.176168 2.761132 26 H 2.180795 1.104812 2.175988 3.519865 3.919299 27 H 1.108076 2.192289 2.920617 3.532855 2.922837 28 H 4.058938 5.260267 6.045044 5.505534 4.400978 29 H 3.416434 3.933736 3.345065 2.273199 1.070000 30 H 4.237228 4.948709 4.666763 3.400907 2.245557 16 17 18 19 20 16 H 0.000000 17 H 2.454097 0.000000 18 H 4.343389 2.475968 0.000000 19 H 4.237755 2.721981 2.494672 0.000000 20 H 6.163577 5.796367 6.378479 3.902480 0.000000 21 H 4.536484 3.817539 5.310074 3.295776 3.040368 22 H 5.106024 5.490425 7.406595 5.508298 3.989690 23 H 2.781431 3.794764 5.935643 4.626324 4.715286 24 H 5.063025 3.865364 2.523473 1.771069 4.715768 25 H 3.891623 3.084059 1.770670 3.093890 6.501929 26 H 2.560969 1.772043 2.508424 3.873099 7.178637 27 H 1.772413 3.088756 3.909483 4.202586 6.472430 28 H 3.713156 5.142907 6.945230 5.398994 4.501727 29 H 4.332567 4.429712 4.274131 2.950636 3.934956 30 H 4.853249 5.130775 5.534157 3.550325 2.534005 21 22 23 24 25 21 H 0.000000 22 H 2.528846 0.000000 23 H 2.884053 2.383726 0.000000 24 H 4.947061 6.978623 5.951645 0.000000 25 H 5.896116 7.621457 5.881508 2.487915 0.000000 26 H 5.511822 6.950629 4.917811 4.347054 2.479045 27 H 5.544832 6.376569 4.188717 4.367794 2.782436 28 H 3.844604 2.679343 1.769851 6.409176 6.535626 29 H 4.766468 5.972974 4.868623 2.509084 3.397932 30 H 4.050174 4.803633 4.327620 3.743726 4.983778 26 27 28 29 30 26 H 0.000000 27 H 2.471140 0.000000 28 H 6.056492 4.630266 0.000000 29 H 4.870231 3.547700 4.677894 0.000000 30 H 5.990503 4.618911 3.765814 1.782196 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106706 -0.828205 -0.991148 2 6 0 0.751585 0.594348 -0.678833 3 6 0 1.811559 1.530017 -0.226034 4 6 0 2.970446 0.712181 0.389037 5 6 0 2.468617 -0.559359 1.098739 6 6 0 1.781706 -1.553300 0.132335 7 1 0 3.683110 0.428322 -0.408463 8 1 0 3.311277 -1.060329 1.607098 9 1 0 1.044184 -2.163250 0.693651 10 6 0 -0.698072 0.618235 -0.699428 11 6 0 -1.751630 1.564814 -0.257011 12 6 0 -2.533149 0.888271 0.893685 13 6 0 -2.981965 -0.545160 0.552863 14 6 0 -1.808996 -1.455440 0.119077 15 6 0 -1.092869 -0.793288 -1.016692 16 1 0 -1.327062 2.527674 0.081581 17 1 0 -1.892074 0.865304 1.796189 18 1 0 -3.489054 -0.990610 1.427872 19 1 0 -1.115896 -1.610082 0.972058 20 1 0 2.526503 -2.270315 -0.263407 21 1 0 1.751469 -0.270111 1.891203 22 1 0 3.533367 1.341024 1.101173 23 1 0 1.405015 2.242452 0.518338 24 1 0 -2.184427 -2.456442 -0.158696 25 1 0 -3.733146 -0.511946 -0.259306 26 1 0 -3.415227 1.501464 1.151640 27 1 0 -2.434691 1.802112 -1.096625 28 1 0 2.182741 2.145471 -1.068518 29 1 0 -0.885904 -1.273392 -1.950269 30 1 0 0.896182 -1.286034 -1.935061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6787005 0.6626553 0.5756741 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 413.9588510753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107551901431 A.U. after 18 cycles NFock= 17 Conv=0.91D-08 -V/T= 1.0025 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 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= 90 RMS=8.05D-03 Max=6.68D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.08D-03 Max=1.56D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.36D-04 Max=5.85D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=9.33D-05 Max=1.95D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=2.55D-05 Max=4.12D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=6.22D-06 Max=1.11D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.36D-06 Max=1.54D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=2.32D-07 Max=2.66D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 32 RMS=3.48D-08 Max=4.13D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.76D-09 Max=5.14D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.07845 -1.05470 -0.97222 -0.95685 -0.93508 Alpha occ. eigenvalues -- -0.86715 -0.80560 -0.78508 -0.73750 -0.71611 Alpha occ. eigenvalues -- -0.68228 -0.61425 -0.60657 -0.58177 -0.55393 Alpha occ. eigenvalues -- -0.54853 -0.52405 -0.51883 -0.50931 -0.49405 Alpha occ. eigenvalues -- -0.47719 -0.47413 -0.46381 -0.46237 -0.44750 Alpha occ. eigenvalues -- -0.42925 -0.42682 -0.42328 -0.41416 -0.40246 Alpha occ. eigenvalues -- -0.39231 -0.32136 -0.26313 Alpha virt. eigenvalues -- 0.00673 0.05108 0.15019 0.15366 0.15667 Alpha virt. eigenvalues -- 0.15744 0.16322 0.16480 0.17061 0.17800 Alpha virt. eigenvalues -- 0.17987 0.18339 0.19613 0.19974 0.20841 Alpha virt. eigenvalues -- 0.21088 0.21181 0.21493 0.22114 0.22289 Alpha virt. eigenvalues -- 0.22496 0.22715 0.22868 0.23402 0.23700 Alpha virt. eigenvalues -- 0.23979 0.24055 0.24240 0.24333 0.24415 Alpha virt. eigenvalues -- 0.24442 0.24862 0.25343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172480 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.017850 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.265727 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.237737 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.244251 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254303 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866859 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878985 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.031061 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.260188 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.240269 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.243790 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.253268 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.179823 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.865570 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.868038 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878201 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.858063 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867255 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.866770 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.878479 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.860856 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872998 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.867209 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.877695 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.855528 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.857756 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.857977 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858085 Mulliken charges: 1 1 C -0.172480 2 C -0.017850 3 C -0.265727 4 C -0.237737 5 C -0.244251 6 C -0.254303 7 H 0.133141 8 H 0.121015 9 H 0.137071 10 C -0.031061 11 C -0.260188 12 C -0.240269 13 C -0.243790 14 C -0.253268 15 C -0.179823 16 H 0.134430 17 H 0.131962 18 H 0.121799 19 H 0.141937 20 H 0.132745 21 H 0.133230 22 H 0.121521 23 H 0.139144 24 H 0.127002 25 H 0.132791 26 H 0.122305 27 H 0.144472 28 H 0.142244 29 H 0.142023 30 H 0.141915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030565 2 C -0.017850 3 C 0.015661 4 C 0.016925 5 C 0.009994 6 C 0.015514 10 C -0.031061 11 C 0.018714 12 C 0.013998 13 C 0.010799 14 C 0.015671 15 C -0.037800 APT charges: 1 1 C -0.172480 2 C -0.017850 3 C -0.265727 4 C -0.237737 5 C -0.244251 6 C -0.254303 7 H 0.133141 8 H 0.121015 9 H 0.137071 10 C -0.031061 11 C -0.260188 12 C -0.240269 13 C -0.243790 14 C -0.253268 15 C -0.179823 16 H 0.134430 17 H 0.131962 18 H 0.121799 19 H 0.141937 20 H 0.132745 21 H 0.133230 22 H 0.121521 23 H 0.139144 24 H 0.127002 25 H 0.132791 26 H 0.122305 27 H 0.144472 28 H 0.142244 29 H 0.142023 30 H 0.141915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030565 2 C -0.017850 3 C 0.015661 4 C 0.016925 5 C 0.009994 6 C 0.015514 10 C -0.031061 11 C 0.018714 12 C 0.013998 13 C 0.010799 14 C 0.015671 15 C -0.037800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0175 Y= -0.3101 Z= 0.9925 Tot= 1.0400 N-N= 4.139588510753D+02 E-N=-7.444149598482D+02 KE=-4.340745860600D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.670 -1.763 53.251 0.242 1.630 46.865 Calling FoFJK, ICntrl= 100147 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 0.068606352 0.001724880 -0.023151369 2 6 0.095422576 -0.004441028 0.007048388 3 6 0.006414081 -0.002621278 0.000903675 4 6 0.000184768 -0.000328899 -0.000046492 5 6 0.000133073 -0.000216154 0.000114445 6 6 -0.001731773 0.005762274 0.007066087 7 1 0.000079650 -0.000113398 0.000172951 8 1 -0.000047244 0.000047741 -0.000018313 9 1 0.000555195 -0.000142374 0.000143772 10 6 -0.095489325 -0.006720299 0.004849678 11 6 -0.006649067 -0.002539166 0.001032271 12 6 -0.000115142 -0.000440231 -0.000129637 13 6 -0.000110823 -0.000017052 -0.000505249 14 6 0.001650394 0.004538174 0.008246066 15 6 -0.068737209 -0.001940969 -0.024003878 16 1 -0.000127732 -0.000055841 0.000053835 17 1 0.000017546 0.000033986 -0.000020496 18 1 0.000060306 0.000025455 -0.000030883 19 1 -0.000591455 0.000292187 -0.000071908 20 1 -0.000087988 0.000155161 0.000651511 21 1 -0.000040660 0.000010981 -0.000029487 22 1 0.000041693 0.000047358 0.000004659 23 1 0.000200037 0.000026962 0.000071252 24 1 0.000211765 0.000141230 0.000165705 25 1 -0.000159491 -0.000024752 0.000185353 26 1 -0.000002581 0.000038411 0.000076252 27 1 -0.000038053 -0.000358342 0.000327788 28 1 0.000077103 -0.000059533 0.000268091 29 1 0.021492678 0.004432969 0.008246599 30 1 -0.021218672 0.002741549 0.008379334 ------------------------------------------------------------------- Cartesian Forces: Max 0.095489325 RMS 0.018339527 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.148618072 RMS 0.013416771 Search for a saddle point. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01393 0.00068 0.00105 0.00202 0.00276 Eigenvalues --- 0.00321 0.00444 0.00580 0.01192 0.01326 Eigenvalues --- 0.02246 0.02648 0.02905 0.03050 0.03067 Eigenvalues --- 0.03111 0.03130 0.03308 0.03356 0.03387 Eigenvalues --- 0.03425 0.03551 0.03980 0.04464 0.04469 Eigenvalues --- 0.04591 0.05824 0.05884 0.06059 0.06639 Eigenvalues --- 0.06654 0.06781 0.06862 0.07100 0.07180 Eigenvalues --- 0.07281 0.07319 0.07560 0.07710 0.08173 Eigenvalues --- 0.08512 0.09057 0.09536 0.09550 0.09871 Eigenvalues --- 0.12042 0.12067 0.12748 0.13562 0.15302 Eigenvalues --- 0.16152 0.16578 0.22615 0.24319 0.24387 Eigenvalues --- 0.24469 0.24634 0.25176 0.25308 0.25399 Eigenvalues --- 0.25408 0.25434 0.25438 0.25457 0.25563 Eigenvalues --- 0.26103 0.26155 0.26613 0.26836 0.27425 Eigenvalues --- 0.27495 0.30408 0.31235 0.32512 0.34423 Eigenvalues --- 0.34685 0.35018 0.35858 0.36943 0.39896 Eigenvalues --- 0.40185 0.43950 0.46257 0.61915 Eigenvectors required to have negative eigenvalues: D4 D55 D3 D8 D57 1 0.36563 -0.32351 0.28128 -0.26208 -0.25249 D9 D10 D86 D90 D88 1 -0.25207 -0.24277 0.24259 0.22869 0.22135 RFO step: Lambda0=4.669355706D-02 Lambda=-5.44277042D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.08621951 RMS(Int)= 0.00987886 Iteration 2 RMS(Cart)= 0.01557923 RMS(Int)= 0.00224914 Iteration 3 RMS(Cart)= 0.00019688 RMS(Int)= 0.00224114 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00224114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83289 -0.02285 0.00000 -0.03620 -0.03468 2.79822 R2 2.83056 -0.00876 0.00000 -0.02535 -0.02497 2.80559 R3 2.02201 0.00210 0.00000 0.00722 0.00722 2.02923 R4 2.80549 -0.00998 0.00000 0.01026 0.00987 2.81536 R5 2.74010 -0.14862 0.00000 -0.25460 -0.25460 2.48550 R6 2.92156 -0.00053 0.00000 -0.00544 -0.00681 2.91475 R7 2.09319 0.00004 0.00000 -0.00076 -0.00076 2.09243 R8 2.09269 0.00014 0.00000 0.00077 0.00077 2.09345 R9 2.91062 0.00292 0.00000 0.00338 0.00375 2.91437 R10 2.09109 0.00010 0.00000 0.00099 0.00099 2.09208 R11 2.08681 0.00000 0.00000 -0.00047 -0.00047 2.08634 R12 2.92371 0.00144 0.00000 0.00000 -0.00043 2.92327 R13 2.08682 0.00002 0.00000 -0.00121 -0.00121 2.08561 R14 2.09237 0.00000 0.00000 -0.00025 -0.00025 2.09212 R15 2.09670 0.00038 0.00000 0.00379 0.00379 2.10049 R16 2.09192 0.00020 0.00000 0.00376 0.00376 2.09568 R17 2.80402 -0.01146 0.00000 0.00712 0.00699 2.81101 R18 2.83391 -0.02195 0.00000 -0.02257 -0.02112 2.81279 R19 2.92302 0.00027 0.00000 -0.00007 -0.00094 2.92208 R20 2.08898 -0.00002 0.00000 -0.00073 -0.00073 2.08825 R21 2.09396 0.00014 0.00000 0.00037 0.00037 2.09433 R22 2.91062 0.00089 0.00000 -0.00303 -0.00448 2.90614 R23 2.09241 0.00001 0.00000 0.00013 0.00013 2.09254 R24 2.08779 0.00000 0.00000 -0.00024 -0.00024 2.08756 R25 2.92306 0.00406 0.00000 0.00859 0.00884 2.93190 R26 2.08830 0.00004 0.00000 -0.00103 -0.00103 2.08728 R27 2.09154 0.00003 0.00000 -0.00017 -0.00017 2.09136 R28 2.82908 -0.00798 0.00000 -0.02566 -0.02484 2.80424 R29 2.09741 0.00038 0.00000 0.00334 0.00334 2.10075 R30 2.08737 -0.00001 0.00000 0.00027 0.00027 2.08763 R31 2.02201 0.00112 0.00000 0.00177 0.00177 2.02378 A1 1.99309 -0.00457 0.00000 0.00363 -0.00165 1.99144 A2 2.14505 0.00600 0.00000 0.02059 0.00610 2.15114 A3 2.14505 -0.00143 0.00000 -0.02422 -0.03586 2.10919 A4 2.08573 0.02235 0.00000 -0.01733 -0.01511 2.07062 A5 1.82297 -0.05014 0.00000 0.07298 0.07042 1.89338 A6 2.35712 0.02749 0.00000 -0.03900 -0.04247 2.31465 A7 1.89984 -0.01050 0.00000 0.00527 0.00493 1.90477 A8 1.92653 0.00459 0.00000 0.00378 0.00432 1.93086 A9 1.93644 0.00162 0.00000 -0.01133 -0.01168 1.92475 A10 1.92624 0.00162 0.00000 -0.00179 -0.00332 1.92292 A11 1.92347 0.00454 0.00000 0.00620 0.00792 1.93139 A12 1.85128 -0.00143 0.00000 -0.00235 -0.00239 1.84888 A13 1.95605 -0.00367 0.00000 -0.00267 -0.00443 1.95162 A14 1.90894 0.00006 0.00000 -0.00220 -0.00148 1.90746 A15 1.91498 0.00208 0.00000 0.00444 0.00479 1.91977 A16 1.90725 0.00244 0.00000 -0.00017 0.00073 1.90798 A17 1.91671 -0.00023 0.00000 0.00048 0.00064 1.91734 A18 1.85724 -0.00051 0.00000 0.00023 -0.00004 1.85720 A19 1.96839 0.00391 0.00000 -0.00769 -0.00756 1.96082 A20 1.91560 -0.00117 0.00000 0.00052 0.00028 1.91588 A21 1.90197 -0.00124 0.00000 0.00246 0.00263 1.90459 A22 1.91229 -0.00024 0.00000 0.00537 0.00513 1.91742 A23 1.90426 -0.00206 0.00000 -0.00097 -0.00081 1.90345 A24 1.85800 0.00059 0.00000 0.00076 0.00077 1.85877 A25 1.93649 -0.00136 0.00000 0.00522 0.00724 1.94372 A26 1.92413 0.00030 0.00000 -0.00532 -0.00624 1.91789 A27 1.92688 -0.00010 0.00000 0.00320 0.00284 1.92972 A28 1.90952 0.00035 0.00000 0.00705 0.00786 1.91739 A29 1.91845 0.00094 0.00000 -0.00356 -0.00552 1.91293 A30 1.84628 -0.00005 0.00000 -0.00714 -0.00686 1.83942 A31 2.36905 0.02796 0.00000 -0.02670 -0.02904 2.34001 A32 1.82420 -0.04801 0.00000 0.06709 0.06556 1.88976 A33 2.06758 0.01979 0.00000 -0.02489 -0.02352 2.04407 A34 1.87709 -0.00882 0.00000 -0.00118 -0.00224 1.87485 A35 1.95441 0.00580 0.00000 0.00631 0.00705 1.96146 A36 1.92664 -0.00074 0.00000 -0.00860 -0.00869 1.91796 A37 1.92534 0.00057 0.00000 -0.00411 -0.00494 1.92039 A38 1.92399 0.00460 0.00000 0.00899 0.01043 1.93442 A39 1.85700 -0.00111 0.00000 -0.00122 -0.00135 1.85565 A40 1.97107 -0.00001 0.00000 -0.00438 -0.00423 1.96683 A41 1.89959 0.00127 0.00000 0.00291 0.00266 1.90225 A42 1.91169 -0.00131 0.00000 -0.00094 -0.00079 1.91090 A43 1.90685 -0.00290 0.00000 -0.00318 -0.00358 1.90327 A44 1.91299 0.00293 0.00000 0.00644 0.00675 1.91974 A45 1.85819 0.00001 0.00000 -0.00069 -0.00066 1.85754 A46 1.97009 -0.00246 0.00000 -0.00398 -0.00406 1.96603 A47 1.91096 0.00075 0.00000 0.00649 0.00623 1.91719 A48 1.90945 0.00075 0.00000 -0.00216 -0.00187 1.90758 A49 1.91007 -0.00031 0.00000 -0.00267 -0.00243 1.90764 A50 1.90344 0.00173 0.00000 -0.00084 -0.00104 1.90240 A51 1.85635 -0.00033 0.00000 0.00359 0.00357 1.85993 A52 1.89147 0.00070 0.00000 -0.00644 -0.00533 1.88615 A53 1.91773 -0.00048 0.00000 -0.00359 -0.00321 1.91452 A54 1.92419 0.00014 0.00000 -0.00484 -0.00584 1.91835 A55 1.92405 -0.00053 0.00000 -0.00001 -0.00010 1.92395 A56 1.95263 -0.00017 0.00000 0.01364 0.01303 1.96565 A57 1.85380 0.00030 0.00000 0.00121 0.00132 1.85513 A58 1.96247 -0.00374 0.00000 -0.00747 -0.01214 1.95033 A59 2.16036 0.00517 0.00000 0.01583 0.00308 2.16344 A60 2.16036 -0.00143 0.00000 -0.00836 -0.01958 2.14077 D1 0.97231 -0.00190 0.00000 0.03161 0.03307 1.00538 D2 -1.99915 -0.00286 0.00000 -0.04521 -0.04757 -2.04672 D3 -2.16928 0.01072 0.00000 -0.23075 -0.23227 -2.40155 D4 1.14244 0.00976 0.00000 -0.30757 -0.31290 0.82954 D5 -0.41027 0.00683 0.00000 -0.04007 -0.04043 -0.45071 D6 1.70792 0.00657 0.00000 -0.03129 -0.02991 1.67801 D7 -2.54162 0.00663 0.00000 -0.04130 -0.04033 -2.58194 D8 2.73132 -0.00580 0.00000 0.22229 0.21786 2.94918 D9 -1.43367 -0.00606 0.00000 0.23107 0.22838 -1.20529 D10 0.59997 -0.00600 0.00000 0.22106 0.21797 0.81795 D11 -0.40869 0.00209 0.00000 -0.00984 -0.01167 -0.42036 D12 -2.52536 0.00395 0.00000 -0.01336 -0.01347 -2.53883 D13 1.71078 0.00186 0.00000 -0.00584 -0.00603 1.70475 D14 2.49868 -0.00624 0.00000 0.11067 0.10711 2.60578 D15 0.38202 -0.00437 0.00000 0.10714 0.10530 0.48732 D16 -1.66504 -0.00646 0.00000 0.11466 0.11275 -1.55229 D17 2.90459 -0.00210 0.00000 0.10275 0.10456 3.00915 D18 0.00403 -0.00011 0.00000 0.01979 0.01969 0.02373 D19 -0.02687 -0.00011 0.00000 0.00114 0.00123 -0.02564 D20 -2.92743 0.00187 0.00000 -0.08182 -0.08364 -3.01107 D21 -0.57947 -0.00239 0.00000 0.00248 0.00206 -0.57741 D22 1.53847 -0.00168 0.00000 -0.00101 -0.00094 1.53753 D23 -2.71362 -0.00107 0.00000 0.00054 0.00089 -2.71273 D24 1.53738 -0.00244 0.00000 0.00941 0.00850 1.54587 D25 -2.62787 -0.00172 0.00000 0.00592 0.00550 -2.62237 D26 -0.59678 -0.00112 0.00000 0.00747 0.00733 -0.58945 D27 -2.70683 -0.00048 0.00000 0.00919 0.00833 -2.69850 D28 -0.58889 0.00023 0.00000 0.00570 0.00533 -0.58356 D29 1.44220 0.00084 0.00000 0.00726 0.00716 1.44937 D30 1.10077 -0.00178 0.00000 -0.01677 -0.01599 1.08478 D31 -3.04502 -0.00023 0.00000 -0.01481 -0.01442 -3.05944 D32 -1.01665 -0.00088 0.00000 -0.01221 -0.01184 -1.02849 D33 -1.01814 -0.00112 0.00000 -0.01212 -0.01172 -1.02986 D34 1.11926 0.00043 0.00000 -0.01016 -0.01015 1.10911 D35 -3.13556 -0.00022 0.00000 -0.00756 -0.00757 3.14006 D36 -3.04925 -0.00179 0.00000 -0.01258 -0.01245 -3.06170 D37 -0.91184 -0.00023 0.00000 -0.01062 -0.01089 -0.92273 D38 1.11652 -0.00089 0.00000 -0.00801 -0.00830 1.10822 D39 -0.54368 0.00061 0.00000 0.02503 0.02499 -0.51869 D40 -2.67043 0.00088 0.00000 0.02358 0.02274 -2.64770 D41 1.59257 0.00021 0.00000 0.03016 0.02966 1.62222 D42 -2.68294 -0.00041 0.00000 0.02577 0.02615 -2.65679 D43 1.47350 -0.00014 0.00000 0.02432 0.02389 1.49739 D44 -0.54669 -0.00081 0.00000 0.03090 0.03081 -0.51588 D45 1.57243 0.00018 0.00000 0.02240 0.02279 1.59523 D46 -0.55432 0.00045 0.00000 0.02095 0.02054 -0.53378 D47 -2.57451 -0.00022 0.00000 0.02752 0.02746 -2.54705 D48 -1.99091 0.00687 0.00000 -0.06048 -0.05805 -2.04896 D49 0.12708 0.00529 0.00000 -0.06249 -0.06135 0.06573 D50 2.19260 0.00713 0.00000 -0.06566 -0.06429 2.12831 D51 0.88470 -0.00163 0.00000 0.03988 0.04124 0.92593 D52 3.00268 -0.00321 0.00000 0.03787 0.03794 3.04062 D53 -1.21498 -0.00138 0.00000 0.03470 0.03500 -1.17998 D54 1.99034 0.00381 0.00000 -0.00390 -0.00221 1.98813 D55 -1.15125 -0.00937 0.00000 0.24470 0.24744 -0.90381 D56 -0.96058 0.00189 0.00000 -0.06635 -0.06701 -1.02759 D57 2.18101 -0.01128 0.00000 0.18225 0.18265 2.36366 D58 -0.86394 0.00601 0.00000 -0.00355 -0.00297 -0.86691 D59 1.25686 0.00321 0.00000 -0.00842 -0.00843 1.24843 D60 -3.00125 0.00320 0.00000 -0.00813 -0.00816 -3.00941 D61 -3.00002 0.00417 0.00000 -0.00803 -0.00719 -3.00721 D62 -0.87921 0.00137 0.00000 -0.01290 -0.01265 -0.89186 D63 1.14586 0.00136 0.00000 -0.01261 -0.01238 1.13348 D64 1.23741 0.00239 0.00000 -0.00948 -0.00884 1.22857 D65 -2.92498 -0.00041 0.00000 -0.01436 -0.01429 -2.93927 D66 -0.89990 -0.00042 0.00000 -0.01407 -0.01402 -0.91392 D67 0.96112 0.00151 0.00000 -0.01879 -0.01931 0.94181 D68 3.09349 -0.00003 0.00000 -0.02026 -0.02073 3.07276 D69 -1.16167 0.00043 0.00000 -0.01349 -0.01395 -1.17562 D70 -1.15557 0.00195 0.00000 -0.01733 -0.01738 -1.17295 D71 0.97680 0.00042 0.00000 -0.01880 -0.01880 0.95800 D72 3.00482 0.00087 0.00000 -0.01203 -0.01202 2.99280 D73 3.09770 0.00194 0.00000 -0.01833 -0.01835 3.07935 D74 -1.05311 0.00040 0.00000 -0.01980 -0.01977 -1.07289 D75 0.97491 0.00086 0.00000 -0.01304 -0.01299 0.96192 D76 -0.95411 -0.00023 0.00000 -0.00664 -0.00751 -0.96162 D77 1.14923 -0.00073 0.00000 -0.01276 -0.01278 1.13644 D78 -3.09655 -0.00057 0.00000 -0.01629 -0.01649 -3.11304 D79 -3.08697 0.00071 0.00000 -0.01032 -0.01097 -3.09795 D80 -0.98364 0.00021 0.00000 -0.01644 -0.01624 -0.99989 D81 1.05377 0.00037 0.00000 -0.01996 -0.01995 1.03382 D82 1.17208 0.00031 0.00000 -0.01266 -0.01332 1.15876 D83 -3.00778 -0.00019 0.00000 -0.01878 -0.01859 -3.02637 D84 -0.97037 -0.00003 0.00000 -0.02230 -0.02229 -0.99266 D85 0.91637 -0.00740 0.00000 0.05009 0.05007 0.96644 D86 -2.22523 0.00577 0.00000 -0.19851 -0.19582 -2.42104 D87 -1.18303 -0.00694 0.00000 0.05849 0.05733 -1.12570 D88 1.95856 0.00624 0.00000 -0.19011 -0.18856 1.77001 D89 3.04146 -0.00686 0.00000 0.04838 0.04742 3.08888 D90 -0.10014 0.00631 0.00000 -0.20022 -0.19846 -0.29860 Item Value Threshold Converged? Maximum Force 0.148618 0.000450 NO RMS Force 0.013417 0.000300 NO Maximum Displacement 0.374414 0.001800 NO RMS Displacement 0.090603 0.001200 NO Predicted change in Energy= 7.465318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128422 -0.845444 0.982307 2 6 0 -0.680640 0.513363 0.600521 3 6 0 -1.701248 1.501943 0.152578 4 6 0 -2.932620 0.747266 -0.388941 5 6 0 -2.538273 -0.579025 -1.070023 6 6 0 -1.861728 -1.565498 -0.089130 7 1 0 -3.629158 0.537492 0.445602 8 1 0 -3.431019 -1.048620 -1.517846 9 1 0 -1.164497 -2.230496 -0.643342 10 6 0 0.633700 0.545260 0.638366 11 6 0 1.656419 1.547123 0.234591 12 6 0 2.514418 0.908560 -0.882153 13 6 0 3.020287 -0.495746 -0.511950 14 6 0 1.873595 -1.451583 -0.089332 15 6 0 1.122730 -0.808528 1.017355 16 1 0 1.203856 2.488140 -0.127100 17 1 0 1.910125 0.842668 -1.807709 18 1 0 3.565669 -0.935110 -1.366073 19 1 0 1.200598 -1.635002 -0.954916 20 1 0 -2.626635 -2.239389 0.347489 21 1 0 -1.843161 -0.365436 -1.904812 22 1 0 -3.483252 1.385660 -1.101803 23 1 0 -1.284877 2.164935 -0.630442 24 1 0 2.288911 -2.435226 0.194184 25 1 0 3.747021 -0.415440 0.318832 26 1 0 3.369131 1.569100 -1.113424 27 1 0 2.283597 1.818393 1.107132 28 1 0 -1.987553 2.165486 0.992209 29 1 0 0.776803 -1.351612 1.873103 30 1 0 -0.751698 -1.370208 1.840092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480752 0.000000 3 C 2.554761 1.489827 0.000000 4 C 2.769870 2.470863 1.542420 0.000000 5 C 2.504140 2.726689 2.554564 1.542216 0.000000 6 C 1.484652 2.488423 3.081131 2.566237 1.546930 7 H 2.907618 2.952684 2.175515 1.107082 2.175720 8 H 3.404996 3.806817 3.505396 2.178999 1.103658 9 H 2.135979 3.051242 3.853919 3.472470 2.190131 10 C 2.270997 1.315272 2.569672 3.716828 3.774126 11 C 3.746838 2.581552 3.358972 4.699771 4.880366 12 C 4.452306 3.544418 4.381166 5.471700 5.270474 13 C 4.423447 3.994090 5.169647 6.082542 5.587125 14 C 3.244676 3.295607 4.643419 5.293809 4.603009 15 C 2.251727 2.274486 3.749795 4.565526 4.220517 16 H 4.217000 2.824978 3.080654 4.495513 4.929517 17 H 4.457206 3.552475 4.161657 5.047196 4.727964 18 H 5.249516 4.898643 5.998828 6.783284 6.121482 19 H 3.130586 3.251755 4.414485 4.804063 3.886836 20 H 2.142597 3.380617 3.859003 3.091289 2.184939 21 H 3.012759 2.898351 2.782104 2.173222 1.107101 22 H 3.855718 3.393147 2.182323 1.104044 2.180363 23 H 3.418745 2.146639 1.107268 2.187045 3.048532 24 H 3.850547 4.204464 5.605747 6.142694 5.324041 25 H 4.939134 4.532792 5.778203 6.816923 6.438990 26 H 5.518160 4.522480 5.226472 6.396277 6.285996 27 H 4.330529 3.278178 4.109781 5.531227 5.808446 28 H 3.131118 2.142651 1.107808 2.193644 3.476843 29 H 2.163240 2.687329 4.152556 4.825138 4.499846 30 H 1.073822 2.255976 3.463900 3.769444 3.505224 6 7 8 9 10 6 C 0.000000 7 H 2.798627 0.000000 8 H 2.184278 2.531825 0.000000 9 H 1.111533 3.862915 2.701613 0.000000 10 C 3.348389 4.267221 4.869461 3.546986 0.000000 11 C 4.708562 5.385277 5.974190 4.795700 1.487521 12 C 5.089253 6.296360 6.291493 4.842016 2.445622 13 C 5.015696 6.797029 6.552621 4.532001 2.846527 14 C 3.737060 5.875616 5.508354 3.184908 2.460542 15 C 3.271742 4.971831 5.217425 3.164066 1.488463 16 H 5.082442 5.243190 5.993740 5.304821 2.164671 17 H 4.793710 5.987838 5.673519 4.500377 2.775067 18 H 5.611114 7.564142 6.999254 4.957301 3.847819 19 H 3.183120 5.477930 4.702405 2.458733 2.759250 20 H 1.108986 2.953937 2.354663 1.766260 4.297519 21 H 2.176509 3.086990 1.771377 2.351668 3.664965 22 H 3.516273 1.770633 2.470129 4.320115 4.547940 23 H 3.813384 3.049934 3.964890 4.397098 2.813211 24 H 4.250235 6.627504 6.129546 3.559409 3.438069 25 H 5.739958 7.438559 7.436300 5.323834 3.273807 26 H 6.183588 7.243675 7.297812 5.933944 3.405818 27 H 5.483199 6.085967 6.911375 5.598840 2.136064 28 H 3.886562 2.375713 4.326020 4.762049 3.101823 29 H 3.295140 5.001896 5.412588 3.297511 2.267857 30 H 2.234324 3.723399 4.307892 2.660440 2.651884 11 12 13 14 15 11 C 0.000000 12 C 1.546299 0.000000 13 C 2.567250 1.537865 0.000000 14 C 3.023959 2.570893 1.551493 0.000000 15 C 2.539022 2.914329 2.457098 1.483939 0.000000 16 H 1.105055 2.186950 3.514414 3.996422 3.490613 17 H 2.175227 1.107324 2.168595 2.866660 3.365624 18 H 3.516936 2.176792 1.104539 2.181725 3.415363 19 H 3.427626 2.863760 2.192120 1.111667 2.139854 20 H 5.717952 6.152400 5.972157 4.589502 4.068639 21 H 4.525703 4.653751 5.060649 4.276676 4.187111 22 H 5.313026 6.020624 6.795854 6.145800 5.524523 23 H 3.127490 4.009548 5.062380 4.831971 4.165727 24 H 4.032466 3.519979 2.189775 1.104727 2.164194 25 H 2.868687 2.171324 1.106703 2.179429 2.743967 26 H 2.179681 1.104687 2.178773 3.522771 3.903799 27 H 1.108271 2.199620 2.918798 3.506048 2.873393 28 H 3.772916 5.035955 5.867122 5.400128 4.303400 29 H 3.443997 3.964734 3.384406 2.250356 1.070939 30 H 4.109438 4.823994 4.530415 3.259059 2.122701 16 17 18 19 20 16 H 0.000000 17 H 2.455776 0.000000 18 H 4.339568 2.469081 0.000000 19 H 4.205423 2.714688 2.500491 0.000000 20 H 6.103067 5.892890 6.556071 4.087696 0.000000 21 H 4.537342 3.944123 5.465364 3.431992 3.032885 22 H 4.912687 5.466412 7.425840 5.575341 3.996901 23 H 2.559610 3.652723 5.803380 4.552184 4.706881 24 H 5.051742 3.859488 2.512938 1.773476 4.921834 25 H 3.885527 3.078831 1.772527 3.097423 6.629563 26 H 2.550663 1.771562 2.524585 3.872199 7.251763 27 H 1.771363 3.096420 3.916916 4.165436 6.415063 28 H 3.397360 4.978081 6.783322 5.329100 4.497446 29 H 4.350504 4.432569 4.294590 2.873605 3.833932 30 H 4.751935 5.028775 5.395226 3.419597 2.549261 21 22 23 24 25 21 H 0.000000 22 H 2.530031 0.000000 23 H 2.887642 2.379560 0.000000 24 H 5.075809 7.042487 5.883319 0.000000 25 H 6.016413 7.585447 5.734060 2.494224 0.000000 26 H 5.615756 6.854848 4.716786 4.348717 2.476400 27 H 5.556172 6.190573 3.984125 4.350491 2.784428 28 H 3.849565 2.688891 1.768262 6.331788 6.324552 29 H 4.702063 5.872887 4.783760 2.505885 3.480570 30 H 4.028047 4.869389 4.345694 3.617814 4.843994 26 27 28 29 30 26 H 0.000000 27 H 2.484230 0.000000 28 H 5.786487 4.286771 0.000000 29 H 4.916306 3.592502 4.559344 0.000000 30 H 5.860377 4.462894 3.840232 1.528971 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130158 -0.880329 -0.945521 2 6 0 0.672589 0.494209 -0.639089 3 6 0 1.686989 1.515410 -0.254741 4 6 0 2.928122 0.803402 0.321189 5 6 0 2.549497 -0.485125 1.079327 6 6 0 1.876024 -1.531738 0.160617 7 1 0 3.621628 0.552232 -0.504398 8 1 0 3.448953 -0.920760 1.547580 9 1 0 1.187941 -2.169901 0.756264 10 6 0 -0.642180 0.512709 -0.670402 11 6 0 -1.671366 1.527263 -0.318020 12 6 0 -2.517174 0.946258 0.838736 13 6 0 -3.012731 -0.481155 0.552479 14 6 0 -1.860097 -1.449782 0.177876 15 6 0 -1.121398 -0.864629 -0.968421 16 1 0 -1.225058 2.491221 -0.013484 17 1 0 -1.906953 0.938489 1.762714 18 1 0 -3.549229 -0.875635 1.433707 19 1 0 -1.180484 -1.577724 1.048255 20 1 0 2.644318 -2.222939 -0.241647 21 1 0 1.857384 -0.230121 1.904933 22 1 0 3.477212 1.486136 0.992969 23 1 0 1.269321 2.218481 0.491777 24 1 0 -2.268328 -2.451511 -0.046416 25 1 0 -3.744963 -0.454623 -0.276933 26 1 0 -3.376343 1.611635 1.037318 27 1 0 -2.305980 1.742903 -1.200647 28 1 0 1.962525 2.132319 -1.132660 29 1 0 -0.775655 -1.452747 -1.793944 30 1 0 0.753117 -1.456422 -1.769567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7206376 0.6680251 0.5767564 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8374199218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 0.023688 -0.002329 -0.003489 Ang= 2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119567117226 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 1.0027 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 0.049208337 -0.014353618 -0.025016579 2 6 -0.038509440 0.011198071 0.007888014 3 6 -0.000718099 -0.000228689 -0.001524755 4 6 -0.000879443 -0.001280697 -0.000698691 5 6 0.000326769 0.000805936 0.000411055 6 6 -0.006390745 0.000708711 0.001710113 7 1 0.000012034 -0.000352784 -0.000126052 8 1 -0.000051035 -0.000141605 0.000064641 9 1 -0.000259939 -0.000000660 -0.000717344 10 6 0.038775336 0.012242906 0.010876834 11 6 0.000909011 -0.000626559 -0.001915010 12 6 0.000026637 0.000663728 -0.000240800 13 6 -0.000376191 -0.001647774 -0.000152223 14 6 0.007386616 0.002176402 0.002143675 15 6 -0.050046243 -0.015876822 -0.025935669 16 1 -0.000583433 -0.000098912 0.000324946 17 1 -0.000184926 0.000519864 -0.000018874 18 1 0.000170679 0.000245463 -0.000080572 19 1 0.000116691 -0.000108925 -0.000386676 20 1 0.000038576 0.000185969 0.000687652 21 1 -0.000295551 0.000259155 -0.000050315 22 1 0.000042381 0.000016783 -0.000043072 23 1 0.000526298 -0.000065838 -0.000039464 24 1 -0.000059545 0.000030358 0.000397269 25 1 -0.000037287 -0.000437359 0.000197757 26 1 0.000293083 -0.000335289 0.000027256 27 1 0.000680577 -0.000404363 -0.000407286 28 1 -0.000584973 -0.000269675 -0.000056373 29 1 0.025375996 0.004287523 0.016291717 30 1 -0.024912171 0.002888701 0.016388824 ------------------------------------------------------------------- Cartesian Forces: Max 0.050046243 RMS 0.011584460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022478681 RMS 0.003688202 Search for a saddle point. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03478 0.00067 0.00103 0.00202 0.00277 Eigenvalues --- 0.00321 0.00441 0.00583 0.01186 0.01321 Eigenvalues --- 0.02245 0.02649 0.02900 0.03050 0.03066 Eigenvalues --- 0.03111 0.03130 0.03307 0.03354 0.03386 Eigenvalues --- 0.03425 0.03547 0.03980 0.04464 0.04469 Eigenvalues --- 0.04589 0.05808 0.05881 0.06054 0.06634 Eigenvalues --- 0.06652 0.06780 0.06860 0.07064 0.07175 Eigenvalues --- 0.07280 0.07306 0.07551 0.07627 0.07916 Eigenvalues --- 0.08293 0.08997 0.09519 0.09542 0.09770 Eigenvalues --- 0.12015 0.12031 0.12733 0.13550 0.15292 Eigenvalues --- 0.16146 0.16570 0.22546 0.24312 0.24412 Eigenvalues --- 0.24465 0.24646 0.25175 0.25308 0.25399 Eigenvalues --- 0.25408 0.25434 0.25438 0.25457 0.25563 Eigenvalues --- 0.26100 0.26151 0.26611 0.26841 0.27429 Eigenvalues --- 0.27496 0.30408 0.31396 0.33715 0.34431 Eigenvalues --- 0.34726 0.35142 0.35855 0.36951 0.40136 Eigenvalues --- 0.40901 0.43951 0.46254 0.65202 Eigenvectors required to have negative eigenvalues: D4 D55 D3 D8 D9 1 0.38578 -0.31251 0.29610 -0.26804 -0.26625 D10 D57 D86 D90 D88 1 -0.25294 -0.24579 0.24218 0.23367 0.22720 RFO step: Lambda0=2.528076474D-02 Lambda=-9.38509997D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13089090 RMS(Int)= 0.01890600 Iteration 2 RMS(Cart)= 0.02106590 RMS(Int)= 0.00160606 Iteration 3 RMS(Cart)= 0.00069769 RMS(Int)= 0.00141754 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00141754 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79822 0.00297 0.00000 -0.03694 -0.03670 2.76151 R2 2.80559 0.00122 0.00000 -0.00172 -0.00161 2.80397 R3 2.02923 0.00294 0.00000 0.00681 0.00681 2.03604 R4 2.81536 -0.00048 0.00000 0.00133 0.00034 2.81570 R5 2.48550 0.02248 0.00000 0.14047 0.14047 2.62598 R6 2.91475 0.00039 0.00000 -0.01153 -0.01229 2.90246 R7 2.09243 0.00019 0.00000 0.00378 0.00378 2.09621 R8 2.09345 -0.00005 0.00000 0.00074 0.00074 2.09420 R9 2.91437 0.00077 0.00000 -0.00082 0.00015 2.91452 R10 2.09208 -0.00004 0.00000 0.00089 0.00089 2.09297 R11 2.08634 0.00002 0.00000 0.00164 0.00164 2.08799 R12 2.92327 0.00035 0.00000 -0.00940 -0.00898 2.91429 R13 2.08561 0.00008 0.00000 0.00420 0.00420 2.08981 R14 2.09212 -0.00010 0.00000 -0.00386 -0.00386 2.08826 R15 2.10049 0.00020 0.00000 0.00128 0.00128 2.10177 R16 2.09568 0.00013 0.00000 0.00710 0.00710 2.10278 R17 2.81101 -0.00059 0.00000 -0.00759 -0.00739 2.80362 R18 2.81279 0.00237 0.00000 -0.00545 -0.00479 2.80799 R19 2.92208 0.00074 0.00000 0.00448 0.00406 2.92615 R20 2.08825 0.00005 0.00000 -0.00018 -0.00018 2.08807 R21 2.09433 -0.00003 0.00000 -0.00026 -0.00026 2.09407 R22 2.90614 0.00031 0.00000 -0.00436 -0.00502 2.90112 R23 2.09254 0.00009 0.00000 -0.00036 -0.00036 2.09218 R24 2.08756 0.00002 0.00000 -0.00025 -0.00025 2.08731 R25 2.93190 0.00049 0.00000 0.00527 0.00512 2.93702 R26 2.08728 0.00005 0.00000 -0.00091 -0.00091 2.08637 R27 2.09136 0.00009 0.00000 0.00271 0.00271 2.09407 R28 2.80424 0.00094 0.00000 -0.00409 -0.00367 2.80057 R29 2.10075 0.00025 0.00000 0.00019 0.00019 2.10093 R30 2.08763 0.00005 0.00000 0.00278 0.00278 2.09041 R31 2.02378 0.00265 0.00000 -0.00123 -0.00123 2.02255 A1 1.99144 -0.00145 0.00000 0.01231 0.00748 1.99892 A2 2.15114 0.00709 0.00000 0.02729 0.01721 2.16835 A3 2.10919 -0.00237 0.00000 -0.08769 -0.09130 2.01789 A4 2.07062 0.00410 0.00000 0.03215 0.03273 2.10335 A5 1.89338 -0.01039 0.00000 0.05958 0.05921 1.95259 A6 2.31465 0.00587 0.00000 -0.08840 -0.08919 2.22546 A7 1.90477 -0.00195 0.00000 0.02022 0.01842 1.92319 A8 1.93086 0.00062 0.00000 -0.00723 -0.00677 1.92409 A9 1.92475 0.00057 0.00000 -0.00952 -0.00910 1.91565 A10 1.92292 -0.00038 0.00000 -0.01538 -0.01558 1.90734 A11 1.93139 0.00134 0.00000 0.01365 0.01491 1.94630 A12 1.84888 -0.00010 0.00000 -0.00272 -0.00294 1.84594 A13 1.95162 0.00079 0.00000 0.00369 0.00297 1.95459 A14 1.90746 -0.00013 0.00000 0.00314 0.00355 1.91101 A15 1.91977 -0.00018 0.00000 -0.00141 -0.00139 1.91838 A16 1.90798 -0.00016 0.00000 -0.00070 -0.00065 1.90733 A17 1.91734 -0.00054 0.00000 -0.00505 -0.00468 1.91266 A18 1.85720 0.00018 0.00000 0.00021 0.00010 1.85730 A19 1.96082 0.00094 0.00000 -0.00517 -0.00599 1.95484 A20 1.91588 -0.00109 0.00000 -0.02034 -0.02065 1.89523 A21 1.90459 0.00038 0.00000 0.01911 0.01962 1.92421 A22 1.91742 -0.00034 0.00000 -0.00743 -0.00770 1.90972 A23 1.90345 -0.00007 0.00000 0.01359 0.01387 1.91732 A24 1.85877 0.00013 0.00000 0.00106 0.00114 1.85991 A25 1.94372 0.00048 0.00000 0.03603 0.03604 1.97977 A26 1.91789 -0.00041 0.00000 -0.01772 -0.01897 1.89892 A27 1.92972 0.00017 0.00000 -0.00641 -0.00587 1.92385 A28 1.91739 0.00111 0.00000 0.02348 0.02460 1.94199 A29 1.91293 -0.00158 0.00000 -0.02864 -0.02971 1.88322 A30 1.83942 0.00022 0.00000 -0.00926 -0.00916 1.83026 A31 2.34001 0.00552 0.00000 -0.06000 -0.06140 2.27861 A32 1.88976 -0.01030 0.00000 0.03397 0.03163 1.92139 A33 2.04407 0.00422 0.00000 0.01456 0.01457 2.05864 A34 1.87485 -0.00168 0.00000 -0.01080 -0.01049 1.86436 A35 1.96146 0.00104 0.00000 0.00628 0.00609 1.96756 A36 1.91796 -0.00006 0.00000 0.00017 0.00011 1.91807 A37 1.92039 -0.00040 0.00000 -0.00676 -0.00691 1.91348 A38 1.93442 0.00120 0.00000 0.00808 0.00807 1.94249 A39 1.85565 -0.00003 0.00000 0.00351 0.00355 1.85920 A40 1.96683 0.00018 0.00000 -0.00568 -0.00633 1.96050 A41 1.90225 0.00023 0.00000 0.00373 0.00393 1.90618 A42 1.91090 -0.00039 0.00000 -0.00433 -0.00413 1.90677 A43 1.90327 -0.00049 0.00000 0.00039 0.00061 1.90388 A44 1.91974 0.00044 0.00000 0.00535 0.00550 1.92524 A45 1.85754 0.00002 0.00000 0.00094 0.00084 1.85838 A46 1.96603 0.00159 0.00000 0.01597 0.01592 1.98195 A47 1.91719 0.00013 0.00000 0.01083 0.01091 1.92809 A48 1.90758 -0.00095 0.00000 -0.01421 -0.01419 1.89339 A49 1.90764 -0.00081 0.00000 -0.00867 -0.00884 1.89880 A50 1.90240 -0.00024 0.00000 -0.00824 -0.00819 1.89421 A51 1.85993 0.00021 0.00000 0.00350 0.00350 1.86342 A52 1.88615 0.00069 0.00000 0.01214 0.01296 1.89911 A53 1.91452 0.00121 0.00000 0.01095 0.01091 1.92543 A54 1.91835 -0.00164 0.00000 -0.02901 -0.02948 1.88888 A55 1.92395 -0.00078 0.00000 -0.00192 -0.00240 1.92156 A56 1.96565 0.00037 0.00000 0.00547 0.00534 1.97099 A57 1.85513 0.00015 0.00000 0.00218 0.00234 1.85747 A58 1.95033 -0.00122 0.00000 -0.02181 -0.02309 1.92724 A59 2.16344 0.00664 0.00000 0.02411 0.01960 2.18304 A60 2.14077 -0.00220 0.00000 -0.03290 -0.03578 2.10499 D1 1.00538 -0.00326 0.00000 -0.11835 -0.11632 0.88906 D2 -2.04672 0.00060 0.00000 -0.14575 -0.14626 -2.19298 D3 -2.40155 0.00977 0.00000 -0.33099 -0.33439 -2.73594 D4 0.82954 0.01363 0.00000 -0.35839 -0.36433 0.46521 D5 -0.45071 0.00421 0.00000 0.07691 0.07799 -0.37271 D6 1.67801 0.00565 0.00000 0.11862 0.12070 1.79870 D7 -2.58194 0.00578 0.00000 0.09310 0.09542 -2.48653 D8 2.94918 -0.01006 0.00000 0.26508 0.25992 -3.07408 D9 -1.20529 -0.00861 0.00000 0.30679 0.30262 -0.90267 D10 0.81795 -0.00849 0.00000 0.28127 0.27734 1.09529 D11 -0.42036 0.00092 0.00000 0.06294 0.06221 -0.35816 D12 -2.53883 0.00228 0.00000 0.07346 0.07397 -2.46485 D13 1.70475 0.00168 0.00000 0.08696 0.08702 1.79177 D14 2.60578 -0.00510 0.00000 0.11009 0.10796 2.71375 D15 0.48732 -0.00374 0.00000 0.12061 0.11973 0.60705 D16 -1.55229 -0.00434 0.00000 0.13411 0.13278 -1.41951 D17 3.00915 -0.00484 0.00000 0.00765 0.00770 3.01685 D18 0.02373 -0.00017 0.00000 0.09916 0.09788 0.12160 D19 -0.02564 0.00011 0.00000 -0.03569 -0.03441 -0.06005 D20 -3.01107 0.00478 0.00000 0.05582 0.05577 -2.95530 D21 -0.57741 -0.00011 0.00000 -0.01057 -0.00988 -0.58729 D22 1.53753 0.00012 0.00000 -0.00692 -0.00633 1.53120 D23 -2.71273 0.00016 0.00000 -0.00565 -0.00496 -2.71768 D24 1.54587 -0.00085 0.00000 -0.01623 -0.01644 1.52943 D25 -2.62237 -0.00062 0.00000 -0.01257 -0.01289 -2.63527 D26 -0.58945 -0.00058 0.00000 -0.01131 -0.01152 -0.60097 D27 -2.69850 -0.00040 0.00000 -0.02069 -0.02071 -2.71921 D28 -0.58356 -0.00017 0.00000 -0.01704 -0.01717 -0.60073 D29 1.44937 -0.00013 0.00000 -0.01577 -0.01579 1.43358 D30 1.08478 0.00048 0.00000 -0.03346 -0.03293 1.05184 D31 -3.05944 -0.00009 0.00000 -0.06114 -0.06099 -3.12043 D32 -1.02849 -0.00032 0.00000 -0.06041 -0.06033 -1.08882 D33 -1.02986 0.00022 0.00000 -0.03934 -0.03890 -1.06876 D34 1.10911 -0.00034 0.00000 -0.06702 -0.06696 1.04215 D35 3.14006 -0.00057 0.00000 -0.06629 -0.06630 3.07376 D36 -3.06170 0.00041 0.00000 -0.03630 -0.03598 -3.09768 D37 -0.92273 -0.00015 0.00000 -0.06398 -0.06404 -0.98677 D38 1.10822 -0.00039 0.00000 -0.06326 -0.06338 1.04484 D39 -0.51869 -0.00102 0.00000 -0.01597 -0.01604 -0.53474 D40 -2.64770 -0.00158 0.00000 -0.03382 -0.03494 -2.68264 D41 1.62222 -0.00158 0.00000 -0.01966 -0.02046 1.60176 D42 -2.65679 -0.00004 0.00000 0.01902 0.01954 -2.63725 D43 1.49739 -0.00060 0.00000 0.00118 0.00065 1.49804 D44 -0.51588 -0.00059 0.00000 0.01533 0.01513 -0.50075 D45 1.59523 0.00003 0.00000 0.01414 0.01461 1.60984 D46 -0.53378 -0.00053 0.00000 -0.00371 -0.00429 -0.53807 D47 -2.54705 -0.00052 0.00000 0.01045 0.01019 -2.53685 D48 -2.04896 0.00502 0.00000 0.13570 0.13504 -1.91392 D49 0.06573 0.00404 0.00000 0.12390 0.12315 0.18888 D50 2.12831 0.00462 0.00000 0.13237 0.13157 2.25988 D51 0.92593 -0.00090 0.00000 0.03854 0.03947 0.96540 D52 3.04062 -0.00189 0.00000 0.02675 0.02759 3.06821 D53 -1.17998 -0.00130 0.00000 0.03521 0.03600 -1.14398 D54 1.98813 -0.00053 0.00000 -0.10735 -0.11059 1.87754 D55 -0.90381 -0.01379 0.00000 0.02912 0.02854 -0.87527 D56 -1.02759 0.00282 0.00000 -0.02551 -0.02514 -1.05273 D57 2.36366 -0.01044 0.00000 0.11096 0.11398 2.47764 D58 -0.86691 0.00114 0.00000 0.00351 0.00346 -0.86346 D59 1.24843 0.00079 0.00000 0.00288 0.00280 1.25123 D60 -3.00941 0.00073 0.00000 0.00370 0.00371 -3.00570 D61 -3.00721 0.00117 0.00000 0.00676 0.00670 -3.00051 D62 -0.89186 0.00083 0.00000 0.00613 0.00604 -0.88582 D63 1.13348 0.00076 0.00000 0.00695 0.00695 1.14043 D64 1.22857 0.00072 0.00000 0.00171 0.00172 1.23029 D65 -2.93927 0.00038 0.00000 0.00108 0.00107 -2.93820 D66 -0.91392 0.00031 0.00000 0.00190 0.00198 -0.91194 D67 0.94181 0.00051 0.00000 -0.02683 -0.02690 0.91492 D68 3.07276 0.00065 0.00000 -0.01920 -0.01910 3.05367 D69 -1.17562 0.00043 0.00000 -0.01700 -0.01696 -1.19257 D70 -1.17295 0.00044 0.00000 -0.02810 -0.02814 -1.20109 D71 0.95800 0.00058 0.00000 -0.02046 -0.02034 0.93766 D72 2.99280 0.00036 0.00000 -0.01826 -0.01820 2.97460 D73 3.07935 0.00046 0.00000 -0.03249 -0.03264 3.04671 D74 -1.07289 0.00060 0.00000 -0.02485 -0.02484 -1.09773 D75 0.96192 0.00037 0.00000 -0.02265 -0.02270 0.93922 D76 -0.96162 0.00091 0.00000 0.02362 0.02361 -0.93801 D77 1.13644 0.00109 0.00000 0.03505 0.03528 1.17173 D78 -3.11304 0.00103 0.00000 0.02723 0.02727 -3.08576 D79 -3.09795 0.00025 0.00000 0.00513 0.00510 -3.09284 D80 -0.99989 0.00044 0.00000 0.01656 0.01677 -0.98311 D81 1.03382 0.00038 0.00000 0.00874 0.00876 1.04258 D82 1.15876 0.00058 0.00000 0.01036 0.01026 1.16902 D83 -3.02637 0.00077 0.00000 0.02179 0.02193 -3.00443 D84 -0.99266 0.00071 0.00000 0.01397 0.01392 -0.97874 D85 0.96644 -0.00476 0.00000 -0.01795 -0.01861 0.94783 D86 -2.42104 0.00977 0.00000 -0.14291 -0.14144 -2.56248 D87 -1.12570 -0.00620 0.00000 -0.03758 -0.03858 -1.16428 D88 1.77001 0.00832 0.00000 -0.16255 -0.16141 1.60859 D89 3.08888 -0.00611 0.00000 -0.04257 -0.04338 3.04550 D90 -0.29860 0.00842 0.00000 -0.16753 -0.16621 -0.46481 Item Value Threshold Converged? Maximum Force 0.022479 0.000450 NO RMS Force 0.003688 0.000300 NO Maximum Displacement 0.482280 0.001800 NO RMS Displacement 0.130720 0.001200 NO Predicted change in Energy= 1.111754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199287 -0.900234 1.003817 2 6 0 -0.685875 0.409583 0.608503 3 6 0 -1.603391 1.447906 0.060627 4 6 0 -2.887596 0.793696 -0.470286 5 6 0 -2.619816 -0.602527 -1.068225 6 6 0 -2.028207 -1.573509 -0.026352 7 1 0 -3.624037 0.704254 0.352103 8 1 0 -3.573506 -1.010757 -1.451372 9 1 0 -1.419709 -2.366634 -0.513888 10 6 0 0.695224 0.486054 0.741643 11 6 0 1.646285 1.548992 0.333293 12 6 0 2.466204 0.985021 -0.853033 13 6 0 3.036771 -0.409175 -0.557182 14 6 0 1.967982 -1.427355 -0.070825 15 6 0 1.249153 -0.848384 1.088652 16 1 0 1.138608 2.480479 0.024216 17 1 0 1.818688 0.928444 -1.749287 18 1 0 3.537594 -0.819204 -1.451606 19 1 0 1.251265 -1.655400 -0.889567 20 1 0 -2.872741 -2.116194 0.453706 21 1 0 -1.939957 -0.523085 -1.935769 22 1 0 -3.351413 1.441692 -1.235669 23 1 0 -1.107645 2.002537 -0.762232 24 1 0 2.480063 -2.377763 0.170364 25 1 0 3.813163 -0.311773 0.227480 26 1 0 3.281375 1.688481 -1.099374 27 1 0 2.302562 1.815563 1.185467 28 1 0 -1.824528 2.202272 0.841743 29 1 0 0.890209 -1.477379 1.876712 30 1 0 -0.715360 -1.552576 1.711709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461329 0.000000 3 C 2.562550 1.490006 0.000000 4 C 2.809407 2.481714 1.535917 0.000000 5 C 2.529801 2.752438 2.551804 1.542296 0.000000 6 C 1.483798 2.477408 3.052373 2.557203 1.542176 7 H 2.979685 2.964012 2.172783 1.107552 2.175654 8 H 3.417174 3.820845 3.494641 2.165422 1.105882 9 H 2.121873 3.083124 3.861932 3.484864 2.204455 10 C 2.362139 1.389608 2.583132 3.794735 3.930665 11 C 3.813868 2.610166 3.262661 4.666078 4.979247 12 C 4.520829 3.521764 4.196502 5.370872 5.332374 13 C 4.541150 3.985886 5.036024 6.045872 5.682916 14 C 3.385898 3.298300 4.586840 5.354369 4.766869 15 C 2.450457 2.357405 3.803523 4.715867 4.436382 16 H 4.225469 2.821124 2.930203 4.393186 4.982380 17 H 4.475691 3.478682 3.905925 4.878843 4.744264 18 H 5.336076 4.857125 5.818622 6.696828 6.173138 19 H 3.187535 3.203261 4.322318 4.827426 4.015685 20 H 2.140475 3.344532 3.803758 3.053104 2.161350 21 H 3.054832 2.985953 2.825540 2.186223 1.105058 22 H 3.889930 3.401663 2.176236 1.104914 2.177637 23 H 3.399029 2.143433 1.109268 2.171347 3.027648 24 H 4.051586 4.240805 5.596640 6.267403 5.540247 25 H 5.106235 4.572404 5.697663 6.827086 6.568608 26 H 5.585802 4.504609 5.026372 6.265189 6.330383 27 H 4.435256 3.352674 4.081287 5.542875 5.929258 28 H 3.169028 2.136508 1.108203 2.199004 3.485307 29 H 2.336886 2.766409 4.251293 4.993796 4.664580 30 H 1.077426 2.251221 3.538016 3.871008 3.501083 6 7 8 9 10 6 C 0.000000 7 H 2.806797 0.000000 8 H 2.176079 2.489245 0.000000 9 H 1.112209 3.878061 2.712217 0.000000 10 C 3.499813 4.342277 5.027107 3.766580 0.000000 11 C 4.835416 5.337624 6.081410 5.044815 1.483612 12 C 5.237289 6.214677 6.388992 5.142851 2.434816 13 C 5.224122 6.814168 6.697554 4.867621 2.823336 14 C 3.999107 5.999441 5.726041 3.543303 2.437448 15 C 3.536965 5.167317 5.453083 3.463530 1.485927 16 H 5.144521 5.093650 6.047322 5.507181 2.165415 17 H 4.901721 5.838609 5.738031 4.782359 2.768142 18 H 5.794693 7.540773 7.113679 5.277187 3.820093 19 H 3.392164 5.556823 4.899959 2.789460 2.748792 20 H 1.112745 2.920565 2.311360 1.763594 4.425492 21 H 2.181067 3.094648 1.772272 2.385598 3.889868 22 H 3.507814 1.771767 2.471914 4.330796 4.604158 23 H 3.765243 3.042944 3.954152 4.387335 2.794941 24 H 4.583668 6.840460 6.414392 3.959361 3.422493 25 H 5.981472 7.507315 7.607233 5.670540 3.259208 26 H 6.323259 7.124619 7.375579 6.235939 3.394606 27 H 5.631152 6.087206 7.033433 5.850972 2.132629 28 H 3.879639 2.392078 4.317506 4.782940 3.050340 29 H 3.485405 5.240455 5.587363 3.441143 2.276284 30 H 2.178270 3.924565 4.297399 2.472262 2.662102 11 12 13 14 15 11 C 0.000000 12 C 1.548450 0.000000 13 C 2.561409 1.535206 0.000000 14 C 3.020834 2.584498 1.554202 0.000000 15 C 2.544739 2.934745 2.469262 1.481995 0.000000 16 H 1.104957 2.183682 3.505873 3.996005 3.496652 17 H 2.179894 1.107135 2.166579 2.896430 3.396378 18 H 3.517281 2.182062 1.104057 2.177174 3.419170 19 H 3.452471 2.906757 2.202632 1.111767 2.136499 20 H 5.819767 6.311057 6.233630 4.917543 4.358957 21 H 4.722634 4.781312 5.165394 4.423540 4.407195 22 H 5.239287 5.848044 6.685428 6.155018 5.640223 23 H 2.998334 3.716985 4.799436 4.658506 4.136184 24 H 4.017604 3.515089 2.171310 1.106199 2.167347 25 H 2.858147 2.159510 1.108137 2.176742 2.757484 26 H 2.178419 1.104556 2.180358 3.534310 3.918299 27 H 1.108134 2.207274 2.919819 3.493813 2.866297 28 H 3.568170 4.771199 5.692879 5.328236 4.337624 29 H 3.480332 3.999835 3.416523 2.226432 1.070287 30 H 4.134866 4.810368 4.531415 3.223884 2.177934 16 17 18 19 20 16 H 0.000000 17 H 2.452882 0.000000 18 H 4.338328 2.469317 0.000000 19 H 4.237120 2.781607 2.498482 0.000000 20 H 6.115946 6.011032 6.812107 4.361667 0.000000 21 H 4.726574 4.033500 5.506874 3.544090 3.019550 22 H 4.777727 5.220840 7.253737 5.558454 3.967577 23 H 2.427465 3.269768 5.478660 4.354443 4.643061 24 H 5.042160 3.879882 2.485612 1.776290 5.366676 25 H 3.871851 3.069800 1.775600 3.101040 6.928812 26 H 2.545813 1.771862 2.545231 3.917513 7.400051 27 H 1.773529 3.103851 3.927016 4.178346 6.540486 28 H 3.086410 4.648558 6.568190 5.228725 4.460771 29 H 4.376994 4.449486 4.303434 2.795416 4.073430 30 H 4.748722 4.955335 5.350889 3.262640 2.560182 21 22 23 24 25 21 H 0.000000 22 H 2.518471 0.000000 23 H 2.906664 2.360759 0.000000 24 H 5.235666 7.111348 5.738328 0.000000 25 H 6.150015 7.519747 5.527198 2.459418 0.000000 26 H 5.731743 6.638776 4.413139 4.334591 2.458527 27 H 5.762843 6.161908 3.931667 4.318092 2.779426 28 H 3.893003 2.688029 1.768205 6.321153 6.203330 29 H 4.843092 6.016581 4.802631 2.499990 3.552782 30 H 3.982912 4.959985 4.348919 3.642444 4.924434 26 27 28 29 30 26 H 0.000000 27 H 2.488920 0.000000 28 H 5.486543 4.159394 0.000000 29 H 4.959580 3.649113 4.688367 0.000000 30 H 5.863491 4.552927 4.010733 1.615776 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209483 -0.953748 -0.922807 2 6 0 0.660829 0.375919 -0.665033 3 6 0 1.554542 1.498033 -0.262225 4 6 0 2.871741 0.948979 0.305726 5 6 0 2.664929 -0.377687 1.064584 6 6 0 2.083551 -1.479052 0.155023 7 1 0 3.592275 0.789433 -0.520135 8 1 0 3.640237 -0.709636 1.466528 9 1 0 1.513360 -2.230056 0.744839 10 6 0 -0.724696 0.393585 -0.770003 11 6 0 -1.701963 1.465931 -0.459960 12 6 0 -2.475602 1.015506 0.803487 13 6 0 -3.004949 -0.420443 0.682246 14 6 0 -1.913310 -1.453560 0.286598 15 6 0 -1.240588 -0.988335 -0.949251 16 1 0 -1.219447 2.441956 -0.271587 17 1 0 -1.806716 1.081660 1.683239 18 1 0 -3.471492 -0.741309 1.630046 19 1 0 -1.171185 -1.564346 1.106965 20 1 0 2.935114 -2.046285 -0.282344 21 1 0 2.002277 -0.221159 1.934953 22 1 0 3.330236 1.694126 0.980540 23 1 0 1.058719 2.127074 0.505200 24 1 0 -2.398071 -2.440775 0.167908 25 1 0 -3.801503 -0.437364 -0.087937 26 1 0 -3.308496 1.716671 0.989761 27 1 0 -2.385752 1.613049 -1.319466 28 1 0 1.732463 2.165008 -1.129174 29 1 0 -0.878152 -1.691523 -1.670139 30 1 0 0.732324 -1.697288 -1.539504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6952158 0.6503128 0.5647792 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 413.5220117559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999447 0.030658 -0.007464 -0.010456 Ang= 3.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.140029257153 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 1.0032 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 0.040262714 -0.002887819 -0.033263487 2 6 0.041941170 0.000592778 0.013636573 3 6 0.001916249 -0.001362675 -0.002765173 4 6 -0.002073151 -0.001892243 -0.000965528 5 6 -0.001033736 0.001343460 0.000987084 6 6 -0.013500091 -0.000301702 0.003942630 7 1 0.000123470 -0.000448970 -0.000137187 8 1 0.000660747 -0.000718670 -0.001148002 9 1 -0.000519163 0.001167174 -0.002035037 10 6 -0.044642403 0.009762719 0.007525771 11 6 -0.001197280 -0.001798869 0.001731987 12 6 -0.000706544 0.000019601 -0.000270248 13 6 0.000248902 -0.001625736 0.001493918 14 6 0.005334421 0.001678463 -0.000260701 15 6 -0.035979205 -0.016080905 -0.023490026 16 1 -0.000752451 0.000007788 0.001067247 17 1 -0.000459190 0.000759623 0.000201959 18 1 0.000140138 0.000948575 -0.000405163 19 1 0.000953112 0.000554224 -0.001691516 20 1 0.000914560 -0.000780166 0.001438166 21 1 0.000344638 0.001142502 0.000572542 22 1 -0.000256775 0.000095807 0.000217627 23 1 0.001006662 0.000296887 0.000448502 24 1 -0.002057810 -0.000797815 0.001222750 25 1 0.000345831 -0.001175744 -0.000100537 26 1 0.000489361 -0.000597875 -0.000100115 27 1 0.001588215 -0.000238799 -0.000941561 28 1 -0.001521529 -0.000531247 -0.000224848 29 1 0.019985550 0.007564871 0.016652735 30 1 -0.011556411 0.005304762 0.016659638 ------------------------------------------------------------------- Cartesian Forces: Max 0.044642403 RMS 0.010754704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056165651 RMS 0.005132744 Search for a saddle point. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01704 -0.01304 0.00084 0.00208 0.00297 Eigenvalues --- 0.00340 0.00366 0.00698 0.01130 0.01316 Eigenvalues --- 0.02276 0.02658 0.02910 0.03050 0.03065 Eigenvalues --- 0.03112 0.03130 0.03301 0.03341 0.03385 Eigenvalues --- 0.03423 0.03535 0.03978 0.04463 0.04480 Eigenvalues --- 0.04581 0.05859 0.05881 0.06048 0.06612 Eigenvalues --- 0.06650 0.06777 0.06848 0.06959 0.07153 Eigenvalues --- 0.07258 0.07287 0.07451 0.07517 0.07634 Eigenvalues --- 0.08111 0.08937 0.09480 0.09539 0.09694 Eigenvalues --- 0.11985 0.12064 0.12723 0.13563 0.15269 Eigenvalues --- 0.16140 0.16572 0.22550 0.24311 0.24425 Eigenvalues --- 0.24468 0.24655 0.25174 0.25309 0.25399 Eigenvalues --- 0.25408 0.25434 0.25438 0.25457 0.25563 Eigenvalues --- 0.26094 0.26150 0.26611 0.26838 0.27429 Eigenvalues --- 0.27494 0.30401 0.31415 0.33968 0.34396 Eigenvalues --- 0.34730 0.35186 0.35843 0.36987 0.40145 Eigenvalues --- 0.41520 0.43972 0.46255 0.66663 Eigenvectors required to have negative eigenvalues: D4 D3 D8 D9 D55 1 0.44789 0.29802 -0.25485 -0.23521 -0.23207 D10 D14 D16 D2 D86 1 -0.22167 -0.21151 -0.19409 0.17715 0.17639 RFO step: Lambda0=2.012431236D-02 Lambda=-3.16621684D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.15361516 RMS(Int)= 0.02278189 Iteration 2 RMS(Cart)= 0.06012808 RMS(Int)= 0.00208277 Iteration 3 RMS(Cart)= 0.00224691 RMS(Int)= 0.00159671 Iteration 4 RMS(Cart)= 0.00000337 RMS(Int)= 0.00159670 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00159670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76151 -0.01123 0.00000 -0.08411 -0.08525 2.67626 R2 2.80397 0.00512 0.00000 0.00668 0.00519 2.80916 R3 2.03604 0.00254 0.00000 0.02780 0.02780 2.06384 R4 2.81570 -0.00002 0.00000 0.03124 0.03223 2.84793 R5 2.62598 -0.05617 0.00000 -0.13058 -0.13058 2.49540 R6 2.90246 0.00200 0.00000 -0.00556 -0.00363 2.89884 R7 2.09621 0.00027 0.00000 -0.00087 -0.00087 2.09534 R8 2.09420 -0.00022 0.00000 0.00426 0.00426 2.09846 R9 2.91452 -0.00170 0.00000 -0.01881 -0.01870 2.89581 R10 2.09297 -0.00015 0.00000 0.00362 0.00362 2.09659 R11 2.08799 0.00001 0.00000 0.00109 0.00109 2.08908 R12 2.91429 0.00014 0.00000 -0.01116 -0.01167 2.90262 R13 2.08981 0.00009 0.00000 0.00300 0.00300 2.09282 R14 2.08826 -0.00016 0.00000 -0.00112 -0.00112 2.08714 R15 2.10177 -0.00022 0.00000 0.00022 0.00022 2.10199 R16 2.10278 0.00031 0.00000 0.00053 0.00053 2.10332 R17 2.80362 -0.00365 0.00000 -0.00550 -0.00547 2.79815 R18 2.80799 0.00144 0.00000 0.04304 0.04205 2.85004 R19 2.92615 0.00105 0.00000 0.00994 0.00985 2.93600 R20 2.08807 0.00005 0.00000 -0.00001 -0.00001 2.08806 R21 2.09407 0.00016 0.00000 -0.00162 -0.00162 2.09245 R22 2.90112 0.00101 0.00000 0.00223 0.00311 2.90423 R23 2.09218 0.00007 0.00000 0.00037 0.00037 2.09256 R24 2.08731 0.00000 0.00000 -0.00033 -0.00033 2.08698 R25 2.93702 0.00006 0.00000 0.00556 0.00555 2.94257 R26 2.08637 0.00004 0.00000 -0.00084 -0.00084 2.08552 R27 2.09407 0.00007 0.00000 0.00181 0.00181 2.09588 R28 2.80057 0.00093 0.00000 -0.00873 -0.00856 2.79200 R29 2.10093 0.00052 0.00000 -0.00439 -0.00439 2.09655 R30 2.09041 0.00000 0.00000 0.00204 0.00204 2.09246 R31 2.02255 0.00111 0.00000 -0.00311 -0.00311 2.01944 A1 1.99892 0.00390 0.00000 0.09544 0.09292 2.09184 A2 2.16835 -0.00184 0.00000 -0.08404 -0.08167 2.08669 A3 2.01789 0.00339 0.00000 -0.03545 -0.03445 1.98344 A4 2.10335 0.00242 0.00000 -0.02324 -0.03155 2.07180 A5 1.95259 -0.01078 0.00000 0.09897 0.09694 2.04953 A6 2.22546 0.00821 0.00000 -0.06690 -0.06772 2.15774 A7 1.92319 -0.00055 0.00000 0.06070 0.05935 1.98254 A8 1.92409 -0.00017 0.00000 -0.01305 -0.01356 1.91053 A9 1.91565 0.00069 0.00000 -0.02721 -0.02689 1.88876 A10 1.90734 0.00178 0.00000 0.01743 0.01614 1.92347 A11 1.94630 -0.00178 0.00000 -0.03993 -0.03794 1.90836 A12 1.84594 0.00007 0.00000 -0.00090 -0.00116 1.84478 A13 1.95459 0.00139 0.00000 0.01481 0.01043 1.96502 A14 1.91101 -0.00106 0.00000 -0.00812 -0.00635 1.90466 A15 1.91838 0.00042 0.00000 0.00037 0.00111 1.91949 A16 1.90733 -0.00046 0.00000 -0.01167 -0.00978 1.89754 A17 1.91266 -0.00055 0.00000 0.00636 0.00707 1.91973 A18 1.85730 0.00020 0.00000 -0.00278 -0.00344 1.85385 A19 1.95484 -0.00020 0.00000 -0.01193 -0.01203 1.94281 A20 1.89523 -0.00040 0.00000 -0.00281 -0.00072 1.89451 A21 1.92421 0.00046 0.00000 0.01053 0.00851 1.93272 A22 1.90972 0.00082 0.00000 0.00209 0.00153 1.91125 A23 1.91732 -0.00056 0.00000 0.00516 0.00578 1.92310 A24 1.85991 -0.00012 0.00000 -0.00270 -0.00274 1.85717 A25 1.97977 -0.00162 0.00000 0.01850 0.01469 1.99445 A26 1.89892 0.00039 0.00000 -0.02447 -0.02123 1.87770 A27 1.92385 0.00081 0.00000 0.00555 0.00413 1.92798 A28 1.94199 -0.00086 0.00000 -0.01398 -0.01460 1.92739 A29 1.88322 0.00141 0.00000 0.01830 0.02077 1.90400 A30 1.83026 0.00001 0.00000 -0.00516 -0.00557 1.82469 A31 2.27861 0.00655 0.00000 0.00343 0.00435 2.28296 A32 1.92139 -0.01065 0.00000 0.03235 0.03269 1.95408 A33 2.05864 0.00349 0.00000 -0.04552 -0.04791 2.01073 A34 1.86436 -0.00200 0.00000 -0.02282 -0.02418 1.84018 A35 1.96756 0.00075 0.00000 0.00348 0.00334 1.97090 A36 1.91807 0.00071 0.00000 0.01784 0.01855 1.93662 A37 1.91348 0.00045 0.00000 -0.00316 -0.00199 1.91150 A38 1.94249 0.00030 0.00000 0.00159 0.00124 1.94373 A39 1.85920 -0.00016 0.00000 0.00349 0.00321 1.86241 A40 1.96050 0.00093 0.00000 0.01067 0.00949 1.96999 A41 1.90618 -0.00014 0.00000 -0.00890 -0.00887 1.89731 A42 1.90677 -0.00051 0.00000 -0.00097 -0.00030 1.90647 A43 1.90388 -0.00040 0.00000 0.00231 0.00299 1.90687 A44 1.92524 -0.00008 0.00000 -0.00547 -0.00541 1.91983 A45 1.85838 0.00016 0.00000 0.00181 0.00162 1.85999 A46 1.98195 0.00041 0.00000 0.00962 0.00880 1.99075 A47 1.92809 -0.00005 0.00000 0.00013 0.00015 1.92824 A48 1.89339 -0.00014 0.00000 -0.00218 -0.00174 1.89165 A49 1.89880 -0.00018 0.00000 0.00211 0.00262 1.90143 A50 1.89421 0.00005 0.00000 -0.00979 -0.00984 1.88437 A51 1.86342 -0.00010 0.00000 -0.00071 -0.00083 1.86259 A52 1.89911 -0.00076 0.00000 -0.02631 -0.02746 1.87165 A53 1.92543 0.00046 0.00000 0.00541 0.00521 1.93064 A54 1.88888 0.00037 0.00000 -0.00286 -0.00215 1.88673 A55 1.92156 0.00052 0.00000 0.03114 0.03174 1.95330 A56 1.97099 -0.00036 0.00000 -0.00760 -0.00783 1.96316 A57 1.85747 -0.00020 0.00000 0.00074 0.00059 1.85806 A58 1.92724 -0.00025 0.00000 -0.02555 -0.02869 1.89855 A59 2.18304 0.00130 0.00000 -0.03537 -0.03374 2.14930 A60 2.10499 0.00287 0.00000 0.03918 0.03894 2.14393 D1 0.88906 -0.00640 0.00000 -0.21611 -0.21320 0.67586 D2 -2.19298 -0.00419 0.00000 -0.36087 -0.36660 -2.55958 D3 -2.73594 0.00725 0.00000 -0.27631 -0.27104 -3.00698 D4 0.46521 0.00946 0.00000 -0.42107 -0.42443 0.04077 D5 -0.37271 0.00512 0.00000 0.13690 0.14032 -0.23240 D6 1.79870 0.00315 0.00000 0.11330 0.11564 1.91434 D7 -2.48653 0.00383 0.00000 0.09643 0.09946 -2.38706 D8 -3.07408 -0.00577 0.00000 0.20986 0.21128 -2.86280 D9 -0.90267 -0.00774 0.00000 0.18625 0.18660 -0.71606 D10 1.09529 -0.00706 0.00000 0.16938 0.17043 1.26572 D11 -0.35816 0.00315 0.00000 0.12461 0.12595 -0.23220 D12 -2.46485 0.00140 0.00000 0.07203 0.07456 -2.39029 D13 1.79177 0.00101 0.00000 0.09667 0.09860 1.89037 D14 2.71375 -0.00018 0.00000 0.30043 0.29569 3.00944 D15 0.60705 -0.00192 0.00000 0.24785 0.24431 0.85135 D16 -1.41951 -0.00232 0.00000 0.27249 0.26834 -1.15117 D17 3.01685 -0.00344 0.00000 0.11655 0.11751 3.13436 D18 0.12160 -0.00039 0.00000 0.17028 0.17316 0.29477 D19 -0.06005 -0.00072 0.00000 -0.04316 -0.04605 -0.10610 D20 -2.95530 0.00233 0.00000 0.01057 0.00961 -2.94569 D21 -0.58729 -0.00041 0.00000 -0.00094 -0.00260 -0.58989 D22 1.53120 -0.00080 0.00000 -0.01151 -0.01250 1.51870 D23 -2.71768 -0.00094 0.00000 -0.01939 -0.01969 -2.73738 D24 1.52943 0.00017 0.00000 0.03251 0.03170 1.56113 D25 -2.63527 -0.00022 0.00000 0.02194 0.02180 -2.61347 D26 -0.60097 -0.00036 0.00000 0.01406 0.01460 -0.58636 D27 -2.71921 0.00031 0.00000 0.01864 0.01771 -2.70150 D28 -0.60073 -0.00008 0.00000 0.00807 0.00781 -0.59292 D29 1.43358 -0.00022 0.00000 0.00019 0.00062 1.43420 D30 1.05184 -0.00162 0.00000 -0.05246 -0.05197 0.99987 D31 -3.12043 -0.00099 0.00000 -0.05931 -0.05809 3.10467 D32 -1.08882 -0.00110 0.00000 -0.05831 -0.05704 -1.14586 D33 -1.06876 -0.00088 0.00000 -0.04392 -0.04403 -1.11279 D34 1.04215 -0.00024 0.00000 -0.05076 -0.05014 0.99201 D35 3.07376 -0.00036 0.00000 -0.04977 -0.04909 3.02467 D36 -3.09768 -0.00054 0.00000 -0.03753 -0.03828 -3.13596 D37 -0.98677 0.00009 0.00000 -0.04437 -0.04439 -1.03116 D38 1.04484 -0.00003 0.00000 -0.04337 -0.04335 1.00149 D39 -0.53474 -0.00211 0.00000 -0.05711 -0.05321 -0.58794 D40 -2.68264 -0.00076 0.00000 -0.02783 -0.02488 -2.70752 D41 1.60176 -0.00113 0.00000 -0.02473 -0.02216 1.57960 D42 -2.63725 -0.00204 0.00000 -0.04727 -0.04562 -2.68287 D43 1.49804 -0.00069 0.00000 -0.01799 -0.01729 1.48075 D44 -0.50075 -0.00106 0.00000 -0.01489 -0.01457 -0.51533 D45 1.60984 -0.00205 0.00000 -0.04818 -0.04654 1.56329 D46 -0.53807 -0.00070 0.00000 -0.01891 -0.01821 -0.55628 D47 -2.53685 -0.00107 0.00000 -0.01580 -0.01550 -2.55235 D48 -1.91392 0.00404 0.00000 0.12866 0.12719 -1.78673 D49 0.18888 0.00372 0.00000 0.11167 0.11088 0.29976 D50 2.25988 0.00447 0.00000 0.13035 0.12998 2.38986 D51 0.96540 -0.00077 0.00000 0.08096 0.07964 1.04505 D52 3.06821 -0.00109 0.00000 0.06397 0.06334 3.13154 D53 -1.14398 -0.00033 0.00000 0.08265 0.08244 -1.06155 D54 1.87754 -0.00124 0.00000 -0.17568 -0.17528 1.70226 D55 -0.87527 -0.01256 0.00000 -0.12573 -0.12726 -1.00253 D56 -1.05273 0.00056 0.00000 -0.13565 -0.13513 -1.18786 D57 2.47764 -0.01076 0.00000 -0.08571 -0.08710 2.39054 D58 -0.86346 0.00086 0.00000 -0.00774 -0.00801 -0.87146 D59 1.25123 0.00087 0.00000 -0.00397 -0.00418 1.24705 D60 -3.00570 0.00070 0.00000 -0.00732 -0.00734 -3.01304 D61 -3.00051 0.00092 0.00000 0.00392 0.00364 -2.99688 D62 -0.88582 0.00092 0.00000 0.00769 0.00746 -0.87836 D63 1.14043 0.00075 0.00000 0.00434 0.00430 1.14474 D64 1.23029 0.00065 0.00000 0.00064 0.00018 1.23047 D65 -2.93820 0.00066 0.00000 0.00441 0.00400 -2.93420 D66 -0.91194 0.00048 0.00000 0.00106 0.00084 -0.91110 D67 0.91492 0.00080 0.00000 -0.03281 -0.03330 0.88162 D68 3.05367 0.00081 0.00000 -0.02302 -0.02333 3.03034 D69 -1.19257 0.00058 0.00000 -0.02508 -0.02526 -1.21784 D70 -1.20109 0.00065 0.00000 -0.03014 -0.03039 -1.23148 D71 0.93766 0.00066 0.00000 -0.02034 -0.02042 0.91724 D72 2.97460 0.00043 0.00000 -0.02240 -0.02235 2.95225 D73 3.04671 0.00073 0.00000 -0.03056 -0.03099 3.01571 D74 -1.09773 0.00075 0.00000 -0.02076 -0.02102 -1.11875 D75 0.93922 0.00051 0.00000 -0.02282 -0.02295 0.91626 D76 -0.93801 0.00053 0.00000 0.00103 0.00105 -0.93696 D77 1.17173 0.00097 0.00000 0.02604 0.02576 1.19748 D78 -3.08576 0.00120 0.00000 0.02826 0.02808 -3.05768 D79 -3.09284 0.00045 0.00000 -0.00742 -0.00734 -3.10018 D80 -0.98311 0.00089 0.00000 0.01760 0.01737 -0.96574 D81 1.04258 0.00111 0.00000 0.01981 0.01969 1.06228 D82 1.16902 0.00064 0.00000 -0.00242 -0.00246 1.16657 D83 -3.00443 0.00109 0.00000 0.02259 0.02225 -2.98218 D84 -0.97874 0.00131 0.00000 0.02481 0.02458 -0.95416 D85 0.94783 -0.00253 0.00000 0.07647 0.07553 1.02336 D86 -2.56248 0.00785 0.00000 0.01080 0.00907 -2.55341 D87 -1.16428 -0.00293 0.00000 0.06721 0.06738 -1.09691 D88 1.60859 0.00745 0.00000 0.00154 0.00092 1.60951 D89 3.04550 -0.00281 0.00000 0.04991 0.04984 3.09534 D90 -0.46481 0.00757 0.00000 -0.01575 -0.01662 -0.48143 Item Value Threshold Converged? Maximum Force 0.056166 0.000450 NO RMS Force 0.005133 0.000300 NO Maximum Displacement 0.798402 0.001800 NO RMS Displacement 0.185018 0.001200 NO Predicted change in Energy=-9.326992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182754 -0.965067 0.882566 2 6 0 -0.581548 0.249318 0.470872 3 6 0 -1.450726 1.314457 -0.146577 4 6 0 -2.845210 0.814380 -0.544685 5 6 0 -2.834851 -0.642957 -1.018294 6 6 0 -2.257998 -1.575490 0.057309 7 1 0 -3.525104 0.900442 0.327812 8 1 0 -3.874599 -0.945203 -1.250808 9 1 0 -1.842205 -2.495757 -0.409045 10 6 0 0.696981 0.421345 0.752845 11 6 0 1.608708 1.551018 0.461093 12 6 0 2.467623 1.087592 -0.747780 13 6 0 3.088138 -0.303198 -0.541448 14 6 0 2.069683 -1.392742 -0.093867 15 6 0 1.376641 -0.878085 1.105183 16 1 0 1.072023 2.480365 0.198029 17 1 0 1.828811 1.071941 -1.652136 18 1 0 3.592820 -0.641403 -1.462789 19 1 0 1.360152 -1.624957 -0.914542 20 1 0 -3.086282 -1.940149 0.705230 21 1 0 -2.262881 -0.744838 -1.957610 22 1 0 -3.269180 1.464603 -1.331814 23 1 0 -0.934087 1.748913 -1.026227 24 1 0 2.630759 -2.325519 0.109090 25 1 0 3.870711 -0.224546 0.240523 26 1 0 3.261946 1.831398 -0.936100 27 1 0 2.241327 1.786324 1.338865 28 1 0 -1.552436 2.145524 0.582875 29 1 0 1.050413 -1.510766 1.902233 30 1 0 -0.594800 -1.693922 1.444565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416218 0.000000 3 C 2.515387 1.507061 0.000000 4 C 2.822629 2.544566 1.533999 0.000000 5 C 2.538986 2.844494 2.550914 1.532398 0.000000 6 C 1.486545 2.512259 3.007499 2.533513 1.536000 7 H 3.045403 3.018104 2.167832 1.109465 2.161141 8 H 3.434779 3.903236 3.492928 2.157402 1.107471 9 H 2.108589 3.146260 3.839255 3.461420 2.188470 10 C 2.339310 1.320507 2.493843 3.792780 4.091884 11 C 3.781611 2.547889 3.128156 4.625107 5.171782 12 C 4.494072 3.388990 3.970689 5.323728 5.584282 13 C 4.550429 3.846643 4.834669 6.037683 5.951859 14 C 3.422671 3.169277 4.441282 5.406551 5.046900 15 C 2.570531 2.346890 3.790534 4.838443 4.722405 16 H 4.174160 2.790396 2.800421 4.321093 5.147645 17 H 4.432115 3.315675 3.616751 4.810328 5.009229 18 H 5.330250 4.685913 5.567330 6.664117 6.443022 19 H 3.182989 3.033558 4.138956 4.875677 4.309656 20 H 2.146078 3.335024 3.740732 3.034441 2.171741 21 H 3.046601 3.116529 2.860092 2.183260 1.104465 22 H 3.893578 3.456871 2.175799 1.105492 2.174568 23 H 3.327313 2.148109 1.108806 2.181198 3.055161 24 H 4.122132 4.132746 5.474788 6.346071 5.828799 25 H 5.147631 4.483327 5.553024 6.841017 6.835514 26 H 5.557259 4.388051 4.806231 6.203619 6.580283 27 H 4.416185 3.329327 4.007549 5.510471 6.101245 28 H 3.146785 2.133252 1.110459 2.171313 3.461786 29 H 2.514864 2.794635 4.293623 5.154569 4.937392 30 H 1.092137 2.173577 3.509229 3.913188 3.491136 6 7 8 9 10 6 C 0.000000 7 H 2.794453 0.000000 8 H 2.172977 2.453689 0.000000 9 H 1.112323 3.861253 2.691358 0.000000 10 C 3.633597 4.270385 5.175077 4.038185 0.000000 11 C 4.988939 5.176586 6.263256 5.389094 1.480718 12 C 5.483764 6.091362 6.679002 5.615135 2.414732 13 C 5.527966 6.777856 7.028163 5.397511 2.813857 14 C 4.334176 6.061200 6.072339 4.076623 2.427374 15 C 3.846430 5.272056 5.755930 3.907778 1.508177 16 H 5.249648 4.862775 6.188919 5.798539 2.165188 17 H 5.160727 5.710868 6.062905 5.267836 2.736466 18 H 6.116804 7.499892 7.476602 5.838536 3.797940 19 H 3.746725 5.637978 5.289400 3.356920 2.721640 20 H 1.113028 2.898959 2.331833 1.760124 4.460045 21 H 2.179427 3.085985 1.771256 2.375024 4.179394 22 H 3.492036 1.771478 2.486013 4.309549 4.600502 23 H 3.738776 3.044124 3.994409 4.384383 2.754617 24 H 4.946228 6.953366 6.787803 4.506090 3.420406 25 H 6.278511 7.481397 7.920432 6.182051 3.279057 26 H 6.562281 6.966219 7.664126 6.712259 3.379324 27 H 5.760912 5.921042 7.181378 6.169817 2.142800 28 H 3.823609 2.346637 4.278718 4.754931 2.839289 29 H 3.788604 5.406300 5.875140 3.831377 2.275755 30 H 2.169040 4.069956 4.310765 2.373779 2.573234 11 12 13 14 15 11 C 0.000000 12 C 1.553663 0.000000 13 C 2.575251 1.536851 0.000000 14 C 3.030874 2.595768 1.557140 0.000000 15 C 2.523736 2.913348 2.443585 1.477464 0.000000 16 H 1.104952 2.186794 3.515646 4.010173 3.492120 17 H 2.178003 1.107332 2.170378 2.925898 3.407325 18 H 3.527709 2.183284 1.103610 2.181377 3.400287 19 H 3.470009 2.934658 2.207302 1.109444 2.153457 20 H 5.855833 6.490324 6.508247 5.246159 4.604957 21 H 5.109822 5.215281 5.552834 4.760718 4.758632 22 H 5.197670 5.778766 6.645697 6.180647 5.745502 23 H 2.952472 3.476565 4.541417 4.445439 4.096766 24 H 4.024429 3.522806 2.173057 1.107281 2.158721 25 H 2.884083 2.160348 1.109092 2.172602 2.719400 26 H 2.182649 1.104383 2.177719 3.539198 3.881045 27 H 1.107275 2.212131 2.935774 3.491224 2.810936 28 H 3.218866 4.364714 5.366123 5.108527 4.241994 29 H 3.429737 3.972721 3.403251 2.244383 1.068643 30 H 4.043798 4.682054 4.409354 3.091433 2.160406 16 17 18 19 20 16 H 0.000000 17 H 2.445301 0.000000 18 H 4.342599 2.466400 0.000000 19 H 4.263156 2.834950 2.500553 0.000000 20 H 6.090132 6.228001 7.141250 4.742761 0.000000 21 H 5.115692 4.487309 5.877481 3.871559 3.032733 22 H 4.713622 5.123114 7.179099 5.581237 3.971818 23 H 2.461362 2.912672 5.137809 4.081544 4.608586 24 H 5.053126 3.909958 2.496520 1.775684 5.760942 25 H 3.892429 3.071220 1.775461 3.098102 7.180460 26 H 2.550131 1.772953 2.549828 3.945083 7.564293 27 H 1.774956 3.102676 3.945840 4.182242 6.532343 28 H 2.673576 4.192933 6.198820 4.994192 4.365820 29 H 4.339804 4.462041 4.306158 2.836053 4.327751 30 H 4.664422 4.807645 5.205447 3.064634 2.610503 21 22 23 24 25 21 H 0.000000 22 H 2.507167 0.000000 23 H 2.975224 2.372103 0.000000 24 H 5.542338 7.158946 5.531552 0.000000 25 H 6.536318 7.503566 5.346520 2.443122 0.000000 26 H 6.180954 6.553376 4.197812 4.332526 2.445800 27 H 6.128737 6.132023 3.959584 4.309438 2.811556 28 H 3.913181 2.660244 1.768860 6.141158 5.928319 29 H 5.144215 6.162042 4.810366 2.525208 3.517062 30 H 3.906155 4.983660 4.251240 3.547765 4.852791 26 27 28 29 30 26 H 0.000000 27 H 2.493824 0.000000 28 H 5.058086 3.884994 0.000000 29 H 4.910913 3.550558 4.678032 0.000000 30 H 5.741946 4.490758 4.049806 1.717479 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212979 -0.996839 -0.785783 2 6 0 0.547919 0.230408 -0.546550 3 6 0 1.368041 1.435683 -0.164522 4 6 0 2.811087 1.096366 0.229983 5 6 0 2.924815 -0.258068 0.937669 6 6 0 2.365451 -1.392240 0.065853 7 1 0 3.442091 1.075559 -0.682329 8 1 0 3.992842 -0.452444 1.156820 9 1 0 2.037218 -2.244405 0.700944 10 6 0 -0.751216 0.273697 -0.779169 11 6 0 -1.725327 1.378339 -0.626198 12 6 0 -2.492686 1.073665 0.689934 13 6 0 -3.023149 -0.367390 0.752208 14 6 0 -1.952724 -1.452293 0.433051 15 6 0 -1.353785 -1.105733 -0.872348 16 1 0 -1.243444 2.369872 -0.551561 17 1 0 -1.813102 1.249963 1.546245 18 1 0 -3.459633 -0.575652 1.744208 19 1 0 -1.191379 -1.498821 1.238691 20 1 0 3.186308 -1.809476 -0.559400 21 1 0 2.405560 -0.234937 1.912185 22 1 0 3.224508 1.894785 0.873197 23 1 0 0.863583 1.979773 0.659456 24 1 0 -2.455885 -2.438558 0.419562 25 1 0 -3.844725 -0.469882 0.014243 26 1 0 -3.327575 1.788458 0.798077 27 1 0 -2.412895 1.422994 -1.492983 28 1 0 1.377349 2.136465 -1.025880 29 1 0 -1.021348 -1.842572 -1.571313 30 1 0 0.652102 -1.844696 -1.184928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7654675 0.6291465 0.5451114 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 412.8189274827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999402 0.029806 -0.010782 -0.013837 Ang= 3.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.139921259363 A.U. after 20 cycles NFock= 19 Conv=0.43D-08 -V/T= 1.0032 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 0.023595898 -0.010957966 -0.030937962 2 6 -0.077710962 -0.004245388 -0.011322565 3 6 0.000645259 0.003009437 -0.002843403 4 6 -0.000763701 0.000433321 0.001331815 5 6 -0.002003983 -0.000229544 0.000252175 6 6 -0.009290339 -0.000067856 0.006770865 7 1 0.000083995 0.000215931 -0.000194286 8 1 0.000637262 -0.001209099 -0.001424526 9 1 -0.000865862 -0.000148491 -0.001737287 10 6 0.074421951 -0.000341050 0.030840187 11 6 0.001335140 0.001320850 0.001520238 12 6 -0.000365258 -0.000686081 -0.000428239 13 6 0.000948467 -0.000524227 0.001611982 14 6 0.004990639 -0.000102914 0.000303128 15 6 -0.029663907 0.000342681 -0.020843696 16 1 -0.000115436 0.000430498 0.001251244 17 1 -0.000012290 0.000340281 0.000063392 18 1 -0.000312721 0.000848808 -0.000413495 19 1 0.000578959 0.001516227 -0.001609754 20 1 0.000870905 0.000886885 0.000879871 21 1 0.001053660 0.001081457 0.000293616 22 1 0.000261380 0.000130032 0.000143137 23 1 -0.000528975 -0.000885381 -0.000504995 24 1 -0.002239441 -0.001122643 0.000527691 25 1 0.000471564 -0.000724202 -0.000570985 26 1 0.000214554 -0.000285906 0.000168766 27 1 0.001496400 -0.000752089 -0.000763814 28 1 -0.000282848 0.000500108 -0.000465425 29 1 0.020545383 0.008654498 0.014204836 30 1 -0.007995694 0.002571824 0.013897489 ------------------------------------------------------------------- Cartesian Forces: Max 0.077710962 RMS 0.013667312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076679490 RMS 0.006200311 Search for a saddle point. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03085 -0.00362 0.00086 0.00215 0.00291 Eigenvalues --- 0.00328 0.00364 0.00655 0.01124 0.01311 Eigenvalues --- 0.02251 0.02657 0.02892 0.03049 0.03064 Eigenvalues --- 0.03111 0.03127 0.03298 0.03335 0.03382 Eigenvalues --- 0.03421 0.03529 0.03975 0.04461 0.04473 Eigenvalues --- 0.04576 0.05850 0.05878 0.06039 0.06612 Eigenvalues --- 0.06645 0.06773 0.06841 0.06911 0.07098 Eigenvalues --- 0.07251 0.07280 0.07316 0.07482 0.07602 Eigenvalues --- 0.08092 0.08916 0.09447 0.09538 0.09667 Eigenvalues --- 0.11687 0.12076 0.12654 0.13464 0.15144 Eigenvalues --- 0.16115 0.16536 0.22411 0.24305 0.24422 Eigenvalues --- 0.24458 0.24646 0.25171 0.25309 0.25398 Eigenvalues --- 0.25408 0.25434 0.25438 0.25456 0.25563 Eigenvalues --- 0.26064 0.26147 0.26601 0.26825 0.27430 Eigenvalues --- 0.27492 0.30395 0.31398 0.34279 0.34342 Eigenvalues --- 0.34744 0.35359 0.35822 0.37020 0.40021 Eigenvalues --- 0.42356 0.44021 0.46258 0.68553 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D14 D8 1 0.45571 0.26575 0.25542 -0.24479 -0.23109 D16 D15 D17 D9 D10 1 -0.21906 -0.20556 -0.20018 -0.19738 -0.18943 RFO step: Lambda0=2.970031762D-04 Lambda=-3.27579404D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13043123 RMS(Int)= 0.01760069 Iteration 2 RMS(Cart)= 0.02662002 RMS(Int)= 0.00193059 Iteration 3 RMS(Cart)= 0.00089387 RMS(Int)= 0.00182804 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00182804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67626 0.00011 0.00000 -0.06184 -0.06295 2.61331 R2 2.80916 0.00332 0.00000 0.01190 0.01148 2.82065 R3 2.06384 0.00113 0.00000 0.01928 0.01928 2.08312 R4 2.84793 0.00307 0.00000 -0.01034 -0.01072 2.83721 R5 2.49540 0.07668 0.00000 0.19317 0.19317 2.68857 R6 2.89884 0.00018 0.00000 0.00567 0.00642 2.90525 R7 2.09534 -0.00019 0.00000 -0.00148 -0.00148 2.09387 R8 2.09846 0.00009 0.00000 0.00324 0.00324 2.10170 R9 2.89581 0.00133 0.00000 0.00480 0.00508 2.90089 R10 2.09659 -0.00019 0.00000 -0.00024 -0.00024 2.09635 R11 2.08908 -0.00013 0.00000 0.00061 0.00061 2.08968 R12 2.90262 0.00089 0.00000 0.00352 0.00429 2.90691 R13 2.09282 0.00003 0.00000 0.00071 0.00071 2.09353 R14 2.08714 0.00020 0.00000 0.00167 0.00167 2.08880 R15 2.10199 0.00053 0.00000 0.00053 0.00053 2.10252 R16 2.10332 -0.00043 0.00000 -0.00488 -0.00488 2.09843 R17 2.79815 0.00238 0.00000 -0.01716 -0.01711 2.78105 R18 2.85004 -0.00904 0.00000 -0.05232 -0.05115 2.79889 R19 2.93600 0.00039 0.00000 0.01827 0.01746 2.95346 R20 2.08806 0.00012 0.00000 -0.00216 -0.00216 2.08590 R21 2.09245 0.00009 0.00000 -0.00137 -0.00137 2.09108 R22 2.90423 -0.00217 0.00000 0.00573 0.00457 2.90880 R23 2.09256 -0.00005 0.00000 -0.00017 -0.00017 2.09238 R24 2.08698 -0.00007 0.00000 -0.00112 -0.00112 2.08586 R25 2.94257 -0.00061 0.00000 0.00955 0.00960 2.95217 R26 2.08552 -0.00006 0.00000 -0.00067 -0.00067 2.08485 R27 2.09588 -0.00012 0.00000 -0.00031 -0.00031 2.09557 R28 2.79200 0.00204 0.00000 0.01083 0.01159 2.80360 R29 2.09655 0.00050 0.00000 -0.00546 -0.00546 2.09109 R30 2.09246 -0.00009 0.00000 -0.00192 -0.00192 2.09054 R31 2.01944 -0.00080 0.00000 -0.00222 -0.00222 2.01722 A1 2.09184 0.00264 0.00000 0.05619 0.04416 2.13600 A2 2.08669 0.00186 0.00000 0.03976 0.03442 2.12111 A3 1.98344 0.00056 0.00000 0.00776 0.00177 1.98521 A4 2.07180 -0.00005 0.00000 0.05810 0.05323 2.12503 A5 2.04953 0.00291 0.00000 -0.06592 -0.06387 1.98566 A6 2.15774 -0.00267 0.00000 0.00378 0.00570 2.16344 A7 1.98254 -0.00029 0.00000 -0.00420 -0.00708 1.97546 A8 1.91053 -0.00010 0.00000 0.00239 0.00261 1.91313 A9 1.88876 0.00090 0.00000 0.00473 0.00621 1.89497 A10 1.92347 0.00042 0.00000 0.01271 0.01370 1.93717 A11 1.90836 -0.00108 0.00000 -0.01535 -0.01471 1.89365 A12 1.84478 0.00019 0.00000 -0.00025 -0.00057 1.84421 A13 1.96502 0.00192 0.00000 0.01697 0.01423 1.97925 A14 1.90466 -0.00078 0.00000 -0.00452 -0.00313 1.90153 A15 1.91949 -0.00063 0.00000 -0.00613 -0.00590 1.91359 A16 1.89754 -0.00053 0.00000 -0.00404 -0.00396 1.89359 A17 1.91973 -0.00036 0.00000 -0.00263 -0.00106 1.91868 A18 1.85385 0.00027 0.00000 -0.00069 -0.00113 1.85272 A19 1.94281 0.00013 0.00000 0.00948 0.00723 1.95004 A20 1.89451 0.00000 0.00000 0.00041 0.00194 1.89644 A21 1.93272 0.00011 0.00000 -0.00330 -0.00348 1.92925 A22 1.91125 0.00017 0.00000 -0.00087 -0.00085 1.91040 A23 1.92310 -0.00032 0.00000 -0.00435 -0.00303 1.92007 A24 1.85717 -0.00009 0.00000 -0.00182 -0.00219 1.85498 A25 1.99445 -0.00111 0.00000 -0.00975 -0.01235 1.98210 A26 1.87770 0.00060 0.00000 -0.00234 -0.00089 1.87681 A27 1.92798 0.00048 0.00000 0.00636 0.00636 1.93434 A28 1.92739 -0.00056 0.00000 -0.01225 -0.01192 1.91547 A29 1.90400 0.00045 0.00000 0.01457 0.01563 1.91963 A30 1.82469 0.00026 0.00000 0.00424 0.00396 1.82865 A31 2.28296 -0.00628 0.00000 0.02342 0.02120 2.30416 A32 1.95408 0.00719 0.00000 -0.05130 -0.05194 1.90214 A33 2.01073 -0.00151 0.00000 0.00610 0.00598 2.01671 A34 1.84018 0.00041 0.00000 -0.04230 -0.04325 1.79693 A35 1.97090 -0.00026 0.00000 0.01903 0.01959 1.99050 A36 1.93662 0.00035 0.00000 0.01469 0.01420 1.95082 A37 1.91150 -0.00049 0.00000 0.00452 0.00396 1.91546 A38 1.94373 -0.00017 0.00000 0.00132 0.00268 1.94640 A39 1.86241 0.00014 0.00000 0.00299 0.00262 1.86503 A40 1.96999 -0.00103 0.00000 0.00883 0.00907 1.97906 A41 1.89731 0.00031 0.00000 -0.00489 -0.00517 1.89214 A42 1.90647 0.00030 0.00000 -0.00349 -0.00336 1.90311 A43 1.90687 0.00070 0.00000 -0.00157 -0.00203 1.90484 A44 1.91983 -0.00009 0.00000 -0.00125 -0.00092 1.91890 A45 1.85999 -0.00014 0.00000 0.00196 0.00199 1.86198 A46 1.99075 0.00032 0.00000 0.01240 0.01170 2.00245 A47 1.92824 0.00027 0.00000 -0.00286 -0.00311 1.92513 A48 1.89165 -0.00066 0.00000 -0.00466 -0.00401 1.88763 A49 1.90143 0.00016 0.00000 -0.00076 -0.00032 1.90111 A50 1.88437 -0.00006 0.00000 -0.00386 -0.00388 1.88049 A51 1.86259 -0.00006 0.00000 -0.00115 -0.00127 1.86132 A52 1.87165 -0.00073 0.00000 -0.03501 -0.03406 1.83759 A53 1.93064 0.00159 0.00000 0.01086 0.01102 1.94166 A54 1.88673 -0.00096 0.00000 0.00092 0.00017 1.88690 A55 1.95330 -0.00036 0.00000 0.01949 0.01970 1.97300 A56 1.96316 0.00061 0.00000 0.00207 0.00106 1.96422 A57 1.85806 -0.00012 0.00000 0.00211 0.00216 1.86022 A58 1.89855 0.00169 0.00000 -0.01039 -0.01409 1.88447 A59 2.14930 0.00077 0.00000 0.03853 0.02756 2.17686 A60 2.14393 0.00118 0.00000 0.06618 0.05629 2.20022 D1 0.67586 -0.00554 0.00000 -0.23916 -0.24158 0.43428 D2 -2.55958 -0.00355 0.00000 -0.28493 -0.28665 -2.84622 D3 -3.00698 0.00504 0.00000 -0.02355 -0.02262 -3.02960 D4 0.04077 0.00703 0.00000 -0.06932 -0.06768 -0.02691 D5 -0.23240 0.00463 0.00000 0.19900 0.19903 -0.03337 D6 1.91434 0.00361 0.00000 0.17497 0.17510 2.08944 D7 -2.38706 0.00448 0.00000 0.18193 0.18255 -2.20451 D8 -2.86280 -0.00570 0.00000 -0.01294 -0.01277 -2.87557 D9 -0.71606 -0.00671 0.00000 -0.03697 -0.03670 -0.75276 D10 1.26572 -0.00584 0.00000 -0.03001 -0.02925 1.23647 D11 -0.23220 0.00280 0.00000 0.13607 0.13565 -0.09656 D12 -2.39029 0.00253 0.00000 0.12068 0.12087 -2.26942 D13 1.89037 0.00187 0.00000 0.11717 0.11678 2.00715 D14 3.00944 0.00035 0.00000 0.18858 0.18896 -3.08478 D15 0.85135 0.00009 0.00000 0.17318 0.17418 1.02553 D16 -1.15117 -0.00057 0.00000 0.16967 0.17009 -0.98108 D17 3.13436 -0.00254 0.00000 0.03422 0.03409 -3.11473 D18 0.29477 -0.00027 0.00000 0.12643 0.12479 0.41956 D19 -0.10610 -0.00028 0.00000 -0.01110 -0.00946 -0.11556 D20 -2.94569 0.00200 0.00000 0.08110 0.08124 -2.86445 D21 -0.58989 0.00027 0.00000 -0.00946 -0.00799 -0.59787 D22 1.51870 0.00032 0.00000 -0.00662 -0.00587 1.51283 D23 -2.73738 -0.00016 0.00000 -0.01352 -0.01231 -2.74968 D24 1.56113 0.00025 0.00000 0.00033 0.00074 1.56187 D25 -2.61347 0.00030 0.00000 0.00316 0.00286 -2.61061 D26 -0.58636 -0.00018 0.00000 -0.00373 -0.00358 -0.58994 D27 -2.70150 0.00010 0.00000 -0.00164 -0.00083 -2.70233 D28 -0.59292 0.00015 0.00000 0.00120 0.00129 -0.59162 D29 1.43420 -0.00033 0.00000 -0.00570 -0.00515 1.42905 D30 0.99987 -0.00048 0.00000 -0.02785 -0.02712 0.97275 D31 3.10467 -0.00019 0.00000 -0.02278 -0.02238 3.08229 D32 -1.14586 -0.00024 0.00000 -0.02660 -0.02584 -1.17170 D33 -1.11279 -0.00037 0.00000 -0.03033 -0.02964 -1.14243 D34 0.99201 -0.00009 0.00000 -0.02526 -0.02490 0.96711 D35 3.02467 -0.00014 0.00000 -0.02908 -0.02836 2.99631 D36 -3.13596 -0.00020 0.00000 -0.02575 -0.02546 3.12176 D37 -1.03116 0.00009 0.00000 -0.02067 -0.02072 -1.05188 D38 1.00149 0.00004 0.00000 -0.02450 -0.02418 0.97731 D39 -0.58794 -0.00132 0.00000 -0.06343 -0.06163 -0.64957 D40 -2.70752 -0.00090 0.00000 -0.04416 -0.04316 -2.75068 D41 1.57960 -0.00115 0.00000 -0.05076 -0.05010 1.52950 D42 -2.68287 -0.00151 0.00000 -0.06939 -0.06811 -2.75097 D43 1.48075 -0.00108 0.00000 -0.05011 -0.04964 1.43111 D44 -0.51533 -0.00134 0.00000 -0.05672 -0.05658 -0.57190 D45 1.56329 -0.00131 0.00000 -0.06413 -0.06320 1.50009 D46 -0.55628 -0.00089 0.00000 -0.04486 -0.04474 -0.60101 D47 -2.55235 -0.00114 0.00000 -0.05146 -0.05167 -2.60402 D48 -1.78673 0.00259 0.00000 0.15757 0.15952 -1.62721 D49 0.29976 0.00211 0.00000 0.14651 0.14712 0.44688 D50 2.38986 0.00236 0.00000 0.17371 0.17490 2.56476 D51 1.04505 0.00141 0.00000 0.05528 0.05663 1.10168 D52 3.13154 0.00093 0.00000 0.04422 0.04422 -3.10742 D53 -1.06155 0.00118 0.00000 0.07142 0.07201 -0.98954 D54 1.70226 -0.00389 0.00000 -0.17126 -0.17019 1.53207 D55 -1.00253 -0.01237 0.00000 -0.39834 -0.39587 -1.39841 D56 -1.18786 -0.00080 0.00000 -0.09967 -0.10109 -1.28894 D57 2.39054 -0.00929 0.00000 -0.32676 -0.32677 2.06377 D58 -0.87146 -0.00068 0.00000 0.01158 0.01237 -0.85909 D59 1.24705 -0.00026 0.00000 0.01194 0.01207 1.25913 D60 -3.01304 -0.00009 0.00000 0.00967 0.00978 -3.00326 D61 -2.99688 -0.00035 0.00000 0.01130 0.01209 -2.98478 D62 -0.87836 0.00007 0.00000 0.01166 0.01180 -0.86656 D63 1.14474 0.00025 0.00000 0.00939 0.00950 1.15424 D64 1.23047 -0.00010 0.00000 0.00397 0.00470 1.23517 D65 -2.93420 0.00032 0.00000 0.00432 0.00440 -2.92980 D66 -0.91110 0.00050 0.00000 0.00205 0.00211 -0.90900 D67 0.88162 -0.00002 0.00000 -0.01934 -0.01988 0.86174 D68 3.03034 0.00063 0.00000 -0.01343 -0.01406 3.01628 D69 -1.21784 0.00032 0.00000 -0.01913 -0.01963 -1.23747 D70 -1.23148 -0.00022 0.00000 -0.01787 -0.01787 -1.24935 D71 0.91724 0.00043 0.00000 -0.01196 -0.01204 0.90520 D72 2.95225 0.00012 0.00000 -0.01766 -0.01762 2.93464 D73 3.01571 -0.00041 0.00000 -0.01860 -0.01856 2.99716 D74 -1.11875 0.00024 0.00000 -0.01269 -0.01273 -1.13148 D75 0.91626 -0.00007 0.00000 -0.01839 -0.01830 0.89796 D76 -0.93696 0.00149 0.00000 0.01912 0.01809 -0.91887 D77 1.19748 0.00154 0.00000 0.02717 0.02688 1.22436 D78 -3.05768 0.00172 0.00000 0.03621 0.03571 -3.02197 D79 -3.10018 0.00079 0.00000 0.01459 0.01399 -3.08620 D80 -0.96574 0.00084 0.00000 0.02264 0.02278 -0.94297 D81 1.06228 0.00102 0.00000 0.03168 0.03161 1.09388 D82 1.16657 0.00082 0.00000 0.01841 0.01771 1.18428 D83 -2.98218 0.00087 0.00000 0.02646 0.02650 -2.95568 D84 -0.95416 0.00104 0.00000 0.03550 0.03533 -0.91883 D85 1.02336 0.00055 0.00000 0.02706 0.02638 1.04974 D86 -2.55341 0.00888 0.00000 0.24502 0.24685 -2.30656 D87 -1.09691 -0.00071 0.00000 0.02488 0.02365 -1.07325 D88 1.60951 0.00762 0.00000 0.24285 0.24412 1.85363 D89 3.09534 -0.00074 0.00000 0.00692 0.00585 3.10119 D90 -0.48143 0.00760 0.00000 0.22489 0.22632 -0.25511 Item Value Threshold Converged? Maximum Force 0.076679 0.000450 NO RMS Force 0.006200 0.000300 NO Maximum Displacement 0.519231 0.001800 NO RMS Displacement 0.136221 0.001200 NO Predicted change in Energy=-3.338252D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113086 -0.990816 0.772939 2 6 0 -0.576417 0.215702 0.362175 3 6 0 -1.408945 1.256228 -0.329463 4 6 0 -2.837921 0.780792 -0.638608 5 6 0 -2.922679 -0.713082 -0.981595 6 6 0 -2.321394 -1.587997 0.131624 7 1 0 -3.481425 0.976358 0.243601 8 1 0 -3.986977 -0.983083 -1.128882 9 1 0 -2.025734 -2.576256 -0.285295 10 6 0 0.755205 0.434143 0.812975 11 6 0 1.679813 1.566274 0.642148 12 6 0 2.494975 1.164209 -0.629277 13 6 0 3.049357 -0.270591 -0.571329 14 6 0 2.002551 -1.360215 -0.174525 15 6 0 1.391814 -0.874719 1.087363 16 1 0 1.178379 2.534922 0.472794 17 1 0 1.835573 1.263182 -1.513233 18 1 0 3.502469 -0.545266 -1.539013 19 1 0 1.262060 -1.517704 -0.981581 20 1 0 -3.096875 -1.821684 0.891298 21 1 0 -2.414778 -0.920040 -1.941281 22 1 0 -3.258877 1.381966 -1.465775 23 1 0 -0.894154 1.591991 -1.251404 24 1 0 2.537366 -2.319918 -0.045055 25 1 0 3.864756 -0.295854 0.179810 26 1 0 3.321824 1.881994 -0.768784 27 1 0 2.337939 1.695165 1.522324 28 1 0 -1.469415 2.153738 0.324558 29 1 0 1.244517 -1.448254 1.975537 30 1 0 -0.527845 -1.708161 1.371323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382905 0.000000 3 C 2.520323 1.501387 0.000000 4 C 2.847123 2.536788 1.537394 0.000000 5 C 2.535774 2.858899 2.568044 1.535084 0.000000 6 C 1.492621 2.520204 3.022380 2.543859 1.538271 7 H 3.123940 3.005284 2.168387 1.109340 2.160442 8 H 3.446191 3.910532 3.507112 2.161470 1.107846 9 H 2.113387 3.211661 3.882050 3.471922 2.181917 10 C 2.350026 1.422728 2.581576 3.890734 4.250111 11 C 3.788945 2.644429 3.252781 4.761012 5.386552 12 C 4.430400 3.363940 3.916497 5.346669 5.744504 13 C 4.433026 3.775467 4.718701 5.980801 6.002445 14 C 3.277398 3.069631 4.302102 5.313139 5.032696 15 C 2.527225 2.364074 3.793756 4.859048 4.787647 16 H 4.215653 2.910383 2.995484 4.521377 5.429868 17 H 4.359092 3.229871 3.453731 4.779039 5.179694 18 H 5.181408 4.564088 5.369393 6.539855 6.451466 19 H 2.999545 2.861882 3.905665 4.712807 4.261391 20 H 2.154012 3.283842 3.716572 3.029942 2.183362 21 H 3.011046 3.158384 2.888909 2.183766 1.105347 22 H 3.904658 3.449227 2.174687 1.105813 2.176394 23 H 3.288888 2.144473 1.108026 2.193580 3.082381 24 H 3.970066 4.036192 5.333205 6.233812 5.768112 25 H 5.060997 4.474255 5.520891 6.837752 6.898711 26 H 5.504395 4.387696 4.792156 6.258757 6.765613 27 H 4.436851 3.468174 4.202490 5.682889 6.304235 28 H 3.196284 2.134208 1.112171 2.164596 3.469390 29 H 2.685849 2.947454 4.434874 5.335606 5.162425 30 H 1.102340 2.173013 3.529393 3.946030 3.501661 6 7 8 9 10 6 C 0.000000 7 H 2.816759 0.000000 8 H 2.174618 2.445139 0.000000 9 H 1.112606 3.875543 2.663891 0.000000 10 C 3.744163 4.308969 5.316731 4.242914 0.000000 11 C 5.120520 5.210107 6.461291 5.634872 1.471666 12 C 5.599198 6.042728 6.846618 5.877602 2.374844 13 C 5.574466 6.698515 7.094259 5.581618 2.770574 14 C 4.340750 5.975650 6.076797 4.209288 2.398072 15 C 3.900015 5.280802 5.818494 4.056975 1.481108 16 H 5.418789 4.918884 6.451561 6.079900 2.169809 17 H 5.302372 5.607067 6.252641 5.582008 2.695504 18 H 6.147821 7.366670 7.513435 6.021442 3.746805 19 H 3.753040 5.497459 5.278248 3.523483 2.699451 20 H 1.110443 2.897660 2.361495 1.760991 4.464685 21 H 2.179867 3.083467 1.770813 2.374172 4.412315 22 H 3.500178 1.770879 2.497416 4.310650 4.712104 23 H 3.749948 3.050904 4.026360 4.425847 2.884901 24 H 4.916754 6.868377 6.747507 4.576604 3.390747 25 H 6.319842 7.455801 7.989660 6.333595 3.256240 26 H 6.685617 6.937527 7.858556 6.978977 3.344512 27 H 5.867077 6.001401 7.362505 6.368216 2.144388 28 H 3.842352 2.332586 4.276711 4.801484 2.853855 29 H 4.016872 5.586848 6.101010 4.132589 2.265921 30 H 2.183600 4.147533 4.329244 2.396172 2.558796 11 12 13 14 15 11 C 0.000000 12 C 1.562904 0.000000 13 C 2.592731 1.539269 0.000000 14 C 3.055397 2.611895 1.562222 0.000000 15 C 2.497921 2.884622 2.421504 1.483599 0.000000 16 H 1.103809 2.197007 3.530107 4.033655 3.471153 17 H 2.182153 1.107242 2.170925 2.949954 3.395680 18 H 3.540924 2.182881 1.103254 2.185343 3.385448 19 H 3.510261 2.972684 2.217663 1.106557 2.170436 20 H 5.861491 6.518933 6.505485 5.230016 4.591678 21 H 5.442567 5.492824 5.670566 4.777862 4.864655 22 H 5.372892 5.818416 6.582158 6.072027 5.765420 23 H 3.195545 3.472209 4.413955 4.273884 4.096357 24 H 4.038581 3.533023 2.176888 1.106264 2.164084 25 H 2.907792 2.159330 1.108928 2.173988 2.697069 26 H 2.187831 1.103792 2.178726 3.550428 3.843135 27 H 1.106550 2.221702 2.958664 3.511001 2.772842 28 H 3.219256 4.195874 5.205697 4.965027 4.235570 29 H 3.324874 3.895338 3.336295 2.281476 1.067469 30 H 4.015890 4.624970 4.317045 2.985568 2.111954 16 17 18 19 20 16 H 0.000000 17 H 2.448169 0.000000 18 H 4.351588 2.459612 0.000000 19 H 4.306505 2.888753 2.505155 0.000000 20 H 6.118248 6.295015 7.147517 4.753986 0.000000 21 H 5.538529 4.797412 5.942734 3.846733 3.049872 22 H 4.977610 5.096056 7.031031 5.392717 3.980630 23 H 2.856112 2.761898 4.897028 3.793714 4.593074 24 H 5.067986 3.935310 2.512514 1.773988 5.733207 25 H 3.913535 3.068317 1.774207 3.100931 7.162309 26 H 2.561676 1.773717 2.552934 3.980685 7.594260 27 H 1.775186 3.107022 3.968305 4.213025 6.504124 28 H 2.679196 3.885037 5.956270 4.758827 4.332874 29 H 4.257734 4.457886 4.273850 2.957985 4.490290 30 H 4.660720 4.768153 5.105469 2.962463 2.615956 21 22 23 24 25 21 H 0.000000 22 H 2.497568 0.000000 23 H 3.016376 2.383691 0.000000 24 H 5.484437 7.022736 5.341689 0.000000 25 H 6.657415 7.501279 5.315972 2.430918 0.000000 26 H 6.491128 6.636373 4.253409 4.335345 2.436724 27 H 6.436161 6.352258 4.260357 4.314782 2.845641 28 H 3.933935 2.646337 1.769220 6.017017 5.871527 29 H 5.386177 6.335087 4.922413 2.552263 3.379100 30 H 3.892941 5.005652 4.231298 3.431602 4.765423 26 27 28 29 30 26 H 0.000000 27 H 2.500421 0.000000 28 H 4.921911 4.017571 0.000000 29 H 4.789264 3.358877 4.802655 0.000000 30 H 5.682360 4.451758 4.110539 1.890474 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162140 -0.973328 -0.708168 2 6 0 0.533872 0.232664 -0.456593 3 6 0 1.300266 1.445932 -0.015252 4 6 0 2.787696 1.159694 0.247811 5 6 0 3.047017 -0.240320 0.821567 6 6 0 2.465125 -1.342193 -0.080405 7 1 0 3.347594 1.258886 -0.704718 8 1 0 4.140740 -0.385103 0.922219 9 1 0 2.300246 -2.267431 0.515112 10 6 0 -0.840181 0.251281 -0.825085 11 6 0 -1.861924 1.308753 -0.765132 12 6 0 -2.545175 1.057855 0.617940 13 6 0 -2.953010 -0.409568 0.840843 14 6 0 -1.829393 -1.452888 0.541670 15 6 0 -1.356913 -1.136759 -0.828693 16 1 0 -1.451683 2.332965 -0.798115 17 1 0 -1.841789 1.364423 1.416219 18 1 0 -3.310166 -0.554825 1.874530 19 1 0 -1.024506 -1.403846 1.299443 20 1 0 3.207957 -1.631585 -0.853410 21 1 0 2.628042 -0.325381 1.840889 22 1 0 3.199422 1.928114 0.928129 23 1 0 0.816602 1.886420 0.879041 24 1 0 -2.271017 -2.464513 0.615172 25 1 0 -3.809882 -0.635123 0.174047 26 1 0 -3.429733 1.712117 0.706561 27 1 0 -2.587024 1.226555 -1.596953 28 1 0 1.225136 2.220726 -0.809591 29 1 0 -1.211511 -1.837668 -1.620574 30 1 0 0.614464 -1.831471 -1.131010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7833221 0.6203514 0.5396559 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 411.9268804709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.002348 -0.009484 -0.012580 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113308398697 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 1.0026 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 0.007715888 -0.004260186 -0.021559404 2 6 -0.002895499 0.000458534 0.006705238 3 6 0.002504269 -0.000230038 -0.000243374 4 6 -0.000119263 -0.000191773 0.000686182 5 6 -0.001129406 0.000679551 0.001436577 6 6 -0.002925800 0.001018372 0.002109666 7 1 0.000263877 0.000201503 -0.000143056 8 1 0.000756100 -0.000894102 -0.001026182 9 1 -0.001438038 -0.000087353 -0.000930368 10 6 0.003653272 -0.026656296 0.011184735 11 6 -0.003389233 0.001989229 0.001128073 12 6 -0.000426467 -0.000564055 -0.000376252 13 6 0.001415234 -0.000377571 0.001338056 14 6 0.001773018 -0.002649081 0.001669153 15 6 -0.020794755 0.016424462 -0.012406852 16 1 -0.000554744 -0.000023309 0.000906931 17 1 0.000129320 0.000399479 0.000092263 18 1 -0.000611887 0.000699244 -0.000349251 19 1 0.001038952 0.002145449 -0.001441367 20 1 0.000958538 0.001923328 0.000674297 21 1 0.001054100 0.001039464 0.000601305 22 1 0.000182438 -0.000276572 0.000064613 23 1 -0.000750717 -0.001381634 -0.000443892 24 1 -0.002350582 -0.001047978 0.000588063 25 1 0.000440052 -0.000705302 -0.000598375 26 1 0.000094662 -0.000269674 0.000471921 27 1 0.001460972 -0.000793322 -0.000967794 28 1 0.000971398 0.000080699 -0.000808565 29 1 0.021945806 0.008813559 0.006011999 30 1 -0.008971502 0.004535373 0.005625660 ------------------------------------------------------------------- Cartesian Forces: Max 0.026656296 RMS 0.005895290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028196158 RMS 0.004574060 Search for a saddle point. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03272 -0.00163 0.00121 0.00242 0.00295 Eigenvalues --- 0.00336 0.00386 0.00772 0.01208 0.01327 Eigenvalues --- 0.02239 0.02659 0.02902 0.03050 0.03065 Eigenvalues --- 0.03111 0.03130 0.03309 0.03354 0.03388 Eigenvalues --- 0.03420 0.03544 0.03976 0.04457 0.04469 Eigenvalues --- 0.04575 0.05849 0.05878 0.06044 0.06635 Eigenvalues --- 0.06651 0.06772 0.06857 0.07023 0.07162 Eigenvalues --- 0.07273 0.07299 0.07522 0.07620 0.07951 Eigenvalues --- 0.08308 0.09008 0.09487 0.09535 0.09726 Eigenvalues --- 0.11494 0.11921 0.12613 0.13288 0.14824 Eigenvalues --- 0.16086 0.16482 0.23212 0.24323 0.24434 Eigenvalues --- 0.24515 0.24878 0.25210 0.25311 0.25398 Eigenvalues --- 0.25409 0.25434 0.25439 0.25456 0.25563 Eigenvalues --- 0.26034 0.26188 0.26575 0.26819 0.27431 Eigenvalues --- 0.27492 0.30409 0.31390 0.34166 0.34356 Eigenvalues --- 0.34750 0.35402 0.35773 0.36980 0.39959 Eigenvalues --- 0.42663 0.44021 0.46248 0.68279 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D14 D16 1 0.45832 0.27811 0.27421 -0.25459 -0.22994 D8 D15 D9 D17 D10 1 -0.22634 -0.21649 -0.19038 -0.19007 -0.18438 RFO step: Lambda0=2.260331418D-03 Lambda=-2.97747941D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17273509 RMS(Int)= 0.02805170 Iteration 2 RMS(Cart)= 0.04672914 RMS(Int)= 0.00356564 Iteration 3 RMS(Cart)= 0.00200202 RMS(Int)= 0.00309455 Iteration 4 RMS(Cart)= 0.00000615 RMS(Int)= 0.00309454 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00309454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61331 -0.00231 0.00000 -0.05937 -0.05878 2.55453 R2 2.82065 0.00109 0.00000 0.00895 0.00971 2.83035 R3 2.08312 -0.00466 0.00000 -0.03934 -0.03934 2.04378 R4 2.83721 -0.00077 0.00000 -0.00657 -0.00608 2.83113 R5 2.68857 0.00547 0.00000 -0.03553 -0.03553 2.65303 R6 2.90525 -0.00231 0.00000 -0.00283 -0.00290 2.90236 R7 2.09387 -0.00040 0.00000 0.00045 0.00045 2.09432 R8 2.10170 -0.00046 0.00000 -0.00266 -0.00266 2.09904 R9 2.90089 -0.00223 0.00000 -0.00502 -0.00718 2.89371 R10 2.09635 -0.00023 0.00000 -0.00168 -0.00168 2.09467 R11 2.08968 -0.00027 0.00000 0.00048 0.00048 2.09016 R12 2.90691 -0.00272 0.00000 -0.00138 -0.00090 2.90601 R13 2.09353 -0.00037 0.00000 -0.00066 -0.00066 2.09287 R14 2.08880 -0.00023 0.00000 0.00122 0.00122 2.09002 R15 2.10252 0.00004 0.00000 -0.00018 -0.00018 2.10234 R16 2.09843 -0.00061 0.00000 -0.00197 -0.00197 2.09646 R17 2.78105 0.00083 0.00000 0.01143 0.01399 2.79504 R18 2.79889 -0.01718 0.00000 -0.13586 -0.13417 2.66471 R19 2.95346 -0.00029 0.00000 0.01083 0.00816 2.96162 R20 2.08590 0.00009 0.00000 -0.00312 -0.00312 2.08278 R21 2.09108 0.00001 0.00000 -0.00406 -0.00406 2.08702 R22 2.90880 -0.00308 0.00000 0.00351 0.00112 2.90992 R23 2.09238 -0.00011 0.00000 -0.00112 -0.00112 2.09126 R24 2.08586 -0.00016 0.00000 -0.00113 -0.00113 2.08473 R25 2.95217 -0.00155 0.00000 0.00718 0.00529 2.95747 R26 2.08485 -0.00012 0.00000 -0.00114 -0.00114 2.08370 R27 2.09557 -0.00007 0.00000 -0.00093 -0.00093 2.09464 R28 2.80360 0.00056 0.00000 0.01031 0.01343 2.81702 R29 2.09109 0.00005 0.00000 -0.00379 -0.00379 2.08730 R30 2.09054 -0.00016 0.00000 -0.00337 -0.00337 2.08717 R31 2.01722 -0.00276 0.00000 -0.02204 -0.02204 1.99519 A1 2.13600 0.00181 0.00000 -0.00562 -0.01294 2.12306 A2 2.12111 0.00237 0.00000 0.06369 0.05706 2.17816 A3 1.98521 -0.00252 0.00000 0.00121 -0.00642 1.97879 A4 2.12503 -0.00438 0.00000 0.05897 0.05400 2.17902 A5 1.98566 0.02561 0.00000 0.02835 0.02285 2.00850 A6 2.16344 -0.02110 0.00000 -0.06372 -0.06861 2.09483 A7 1.97546 0.00372 0.00000 -0.00718 -0.00764 1.96782 A8 1.91313 -0.00091 0.00000 -0.01132 -0.01243 1.90070 A9 1.89497 -0.00145 0.00000 0.01623 0.01761 1.91258 A10 1.93717 -0.00194 0.00000 0.00302 0.00543 1.94261 A11 1.89365 -0.00022 0.00000 0.00124 -0.00102 1.89263 A12 1.84421 0.00060 0.00000 -0.00098 -0.00096 1.84325 A13 1.97925 -0.00036 0.00000 -0.00877 -0.00861 1.97064 A14 1.90153 -0.00042 0.00000 0.00204 0.00199 1.90353 A15 1.91359 0.00051 0.00000 0.00124 0.00117 1.91476 A16 1.89359 0.00080 0.00000 0.00850 0.00731 1.90090 A17 1.91868 -0.00049 0.00000 -0.00192 -0.00085 1.91783 A18 1.85272 -0.00002 0.00000 -0.00044 -0.00041 1.85231 A19 1.95004 -0.00137 0.00000 0.00582 0.00346 1.95351 A20 1.89644 0.00002 0.00000 0.00517 0.00587 1.90231 A21 1.92925 0.00085 0.00000 -0.00608 -0.00537 1.92388 A22 1.91040 0.00085 0.00000 -0.00012 0.00059 1.91099 A23 1.92007 -0.00009 0.00000 -0.00409 -0.00341 1.91666 A24 1.85498 -0.00018 0.00000 -0.00087 -0.00123 1.85375 A25 1.98210 0.00080 0.00000 0.00419 0.00343 1.98554 A26 1.87681 0.00002 0.00000 0.01236 0.01268 1.88948 A27 1.93434 -0.00023 0.00000 -0.01802 -0.01782 1.91653 A28 1.91547 -0.00020 0.00000 -0.01519 -0.01610 1.89937 A29 1.91963 -0.00099 0.00000 0.00735 0.00867 1.92830 A30 1.82865 0.00061 0.00000 0.00964 0.00962 1.83827 A31 2.30416 -0.02532 0.00000 -0.11733 -0.11902 2.18515 A32 1.90214 0.02820 0.00000 0.04886 0.03956 1.94170 A33 2.01671 -0.00433 0.00000 0.01478 0.01321 2.02992 A34 1.79693 0.00240 0.00000 -0.03114 -0.02797 1.76896 A35 1.99050 -0.00176 0.00000 0.00152 -0.00007 1.99043 A36 1.95082 0.00047 0.00000 0.01983 0.01925 1.97007 A37 1.91546 -0.00055 0.00000 0.00723 0.00645 1.92191 A38 1.94640 -0.00130 0.00000 -0.00635 -0.00732 1.93908 A39 1.86503 0.00065 0.00000 0.00768 0.00806 1.87309 A40 1.97906 -0.00288 0.00000 0.00650 0.00542 1.98448 A41 1.89214 0.00064 0.00000 -0.00389 -0.00440 1.88774 A42 1.90311 0.00095 0.00000 -0.00308 -0.00192 1.90119 A43 1.90484 0.00179 0.00000 0.00153 0.00237 1.90721 A44 1.91890 0.00004 0.00000 -0.00381 -0.00400 1.91490 A45 1.86198 -0.00039 0.00000 0.00255 0.00239 1.86437 A46 2.00245 -0.00060 0.00000 0.00618 0.00426 2.00671 A47 1.92513 0.00089 0.00000 -0.00437 -0.00507 1.92007 A48 1.88763 -0.00063 0.00000 -0.00022 0.00161 1.88924 A49 1.90111 0.00051 0.00000 0.00280 0.00425 1.90536 A50 1.88049 -0.00006 0.00000 -0.00378 -0.00405 1.87645 A51 1.86132 -0.00012 0.00000 -0.00114 -0.00143 1.85989 A52 1.83759 -0.00116 0.00000 -0.02599 -0.02086 1.81673 A53 1.94166 0.00172 0.00000 0.00528 0.00286 1.94452 A54 1.88690 -0.00112 0.00000 0.00628 0.00562 1.89252 A55 1.97300 -0.00043 0.00000 0.01226 0.01209 1.98509 A56 1.96422 0.00107 0.00000 -0.00066 -0.00353 1.96070 A57 1.86022 -0.00005 0.00000 0.00291 0.00360 1.86382 A58 1.88447 0.00367 0.00000 0.03047 0.02454 1.90900 A59 2.17686 0.00094 0.00000 0.03395 0.01452 2.19138 A60 2.20022 -0.00368 0.00000 -0.00272 -0.02100 2.17922 D1 0.43428 -0.00248 0.00000 -0.20709 -0.20967 0.22461 D2 -2.84622 -0.00305 0.00000 -0.03299 -0.02674 -2.87296 D3 -3.02960 0.00345 0.00000 0.02077 0.02131 -3.00829 D4 -0.02691 0.00288 0.00000 0.19486 0.20424 0.17733 D5 -0.03337 0.00161 0.00000 0.16474 0.16438 0.13101 D6 2.08944 0.00188 0.00000 0.15695 0.15518 2.24462 D7 -2.20451 0.00250 0.00000 0.16600 0.16431 -2.04020 D8 -2.87557 -0.00466 0.00000 -0.05778 -0.05336 -2.92893 D9 -0.75276 -0.00439 0.00000 -0.06557 -0.06256 -0.81532 D10 1.23647 -0.00377 0.00000 -0.05652 -0.05343 1.18304 D11 -0.09656 0.00153 0.00000 0.12596 0.12910 0.03255 D12 -2.26942 0.00207 0.00000 0.13589 0.13682 -2.13260 D13 2.00715 0.00264 0.00000 0.13421 0.13511 2.14225 D14 -3.08478 -0.00178 0.00000 -0.07509 -0.07032 3.12808 D15 1.02553 -0.00124 0.00000 -0.06517 -0.06260 0.96294 D16 -0.98108 -0.00067 0.00000 -0.06685 -0.06431 -1.04540 D17 -3.11473 0.00013 0.00000 -0.08087 -0.07531 3.09314 D18 0.41956 0.00270 0.00000 0.07462 0.07486 0.49442 D19 -0.11556 0.00119 0.00000 0.10908 0.10884 -0.00672 D20 -2.86445 0.00376 0.00000 0.26457 0.25900 -2.60545 D21 -0.59787 -0.00056 0.00000 -0.02661 -0.02479 -0.62266 D22 1.51283 -0.00008 0.00000 -0.02012 -0.01977 1.49306 D23 -2.74968 -0.00006 0.00000 -0.01882 -0.01849 -2.76817 D24 1.56187 -0.00049 0.00000 -0.04459 -0.04266 1.51921 D25 -2.61061 0.00000 0.00000 -0.03810 -0.03764 -2.64825 D26 -0.58994 0.00002 0.00000 -0.03679 -0.03635 -0.62630 D27 -2.70233 -0.00097 0.00000 -0.04337 -0.04140 -2.74372 D28 -0.59162 -0.00048 0.00000 -0.03688 -0.03637 -0.62799 D29 1.42905 -0.00046 0.00000 -0.03557 -0.03509 1.39396 D30 0.97275 -0.00058 0.00000 -0.00828 -0.00897 0.96378 D31 3.08229 -0.00037 0.00000 -0.00131 -0.00207 3.08022 D32 -1.17170 -0.00011 0.00000 -0.00276 -0.00317 -1.17487 D33 -1.14243 -0.00038 0.00000 -0.01117 -0.01101 -1.15344 D34 0.96711 -0.00017 0.00000 -0.00420 -0.00411 0.96300 D35 2.99631 0.00009 0.00000 -0.00565 -0.00521 2.99110 D36 3.12176 -0.00054 0.00000 -0.01438 -0.01419 3.10758 D37 -1.05188 -0.00033 0.00000 -0.00741 -0.00729 -1.05917 D38 0.97731 -0.00007 0.00000 -0.00886 -0.00838 0.96893 D39 -0.64957 -0.00109 0.00000 -0.05856 -0.05902 -0.70859 D40 -2.75068 -0.00150 0.00000 -0.06634 -0.06599 -2.81666 D41 1.52950 -0.00157 0.00000 -0.07349 -0.07323 1.45627 D42 -2.75097 -0.00079 0.00000 -0.06871 -0.06904 -2.82001 D43 1.43111 -0.00121 0.00000 -0.07649 -0.07601 1.35510 D44 -0.57190 -0.00128 0.00000 -0.08364 -0.08325 -0.65515 D45 1.50009 -0.00102 0.00000 -0.06523 -0.06593 1.43416 D46 -0.60101 -0.00143 0.00000 -0.07301 -0.07290 -0.67391 D47 -2.60402 -0.00150 0.00000 -0.08016 -0.08014 -2.68416 D48 -1.62721 -0.00001 0.00000 0.18130 0.17806 -1.44916 D49 0.44688 -0.00004 0.00000 0.17100 0.16827 0.61515 D50 2.56476 -0.00013 0.00000 0.19746 0.19408 2.75884 D51 1.10168 0.00243 0.00000 0.02121 0.02378 1.12546 D52 -3.10742 0.00239 0.00000 0.01091 0.01400 -3.09342 D53 -0.98954 0.00231 0.00000 0.03737 0.03981 -0.94973 D54 1.53207 -0.01054 0.00000 -0.20446 -0.20964 1.32242 D55 -1.39841 -0.01459 0.00000 -0.50026 -0.50834 -1.90674 D56 -1.28894 -0.00159 0.00000 -0.04238 -0.03992 -1.32886 D57 2.06377 -0.00564 0.00000 -0.33817 -0.33861 1.72516 D58 -0.85909 -0.00192 0.00000 0.01248 0.01157 -0.84752 D59 1.25913 -0.00108 0.00000 0.01592 0.01500 1.27413 D60 -3.00326 -0.00068 0.00000 0.01517 0.01442 -2.98883 D61 -2.98478 -0.00094 0.00000 0.02473 0.02416 -2.96062 D62 -0.86656 -0.00011 0.00000 0.02816 0.02759 -0.83897 D63 1.15424 0.00029 0.00000 0.02742 0.02701 1.18125 D64 1.23517 -0.00059 0.00000 0.01450 0.01459 1.24976 D65 -2.92980 0.00025 0.00000 0.01793 0.01802 -2.91177 D66 -0.90900 0.00065 0.00000 0.01719 0.01744 -0.89155 D67 0.86174 -0.00046 0.00000 -0.01084 -0.01199 0.84974 D68 3.01628 0.00048 0.00000 -0.00597 -0.00720 3.00908 D69 -1.23747 0.00047 0.00000 -0.00986 -0.01076 -1.24823 D70 -1.24935 -0.00063 0.00000 -0.01128 -0.01169 -1.26104 D71 0.90520 0.00031 0.00000 -0.00642 -0.00690 0.89830 D72 2.93464 0.00030 0.00000 -0.01031 -0.01046 2.92418 D73 2.99716 -0.00122 0.00000 -0.01308 -0.01366 2.98350 D74 -1.13148 -0.00028 0.00000 -0.00822 -0.00887 -1.14035 D75 0.89796 -0.00030 0.00000 -0.01211 -0.01243 0.88553 D76 -0.91887 0.00224 0.00000 0.04407 0.04151 -0.87736 D77 1.22436 0.00197 0.00000 0.04543 0.04455 1.26892 D78 -3.02197 0.00220 0.00000 0.05569 0.05397 -2.96801 D79 -3.08620 0.00110 0.00000 0.04313 0.04172 -3.04448 D80 -0.94297 0.00082 0.00000 0.04449 0.04476 -0.89820 D81 1.09388 0.00105 0.00000 0.05475 0.05418 1.14806 D82 1.18428 0.00101 0.00000 0.04503 0.04336 1.22764 D83 -2.95568 0.00073 0.00000 0.04639 0.04641 -2.90927 D84 -0.91883 0.00096 0.00000 0.05665 0.05582 -0.86300 D85 1.04974 0.00270 0.00000 -0.00564 -0.00429 1.04544 D86 -2.30656 0.00755 0.00000 0.30091 0.29724 -2.00933 D87 -1.07325 0.00161 0.00000 -0.00193 -0.00080 -1.07406 D88 1.85363 0.00646 0.00000 0.30461 0.30073 2.15436 D89 3.10119 0.00121 0.00000 -0.01430 -0.01189 3.08930 D90 -0.25511 0.00605 0.00000 0.29224 0.28964 0.03453 Item Value Threshold Converged? Maximum Force 0.028196 0.000450 NO RMS Force 0.004574 0.000300 NO Maximum Displacement 0.857221 0.001800 NO RMS Displacement 0.213747 0.001200 NO Predicted change in Energy=-3.013745D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094368 -1.052849 0.854739 2 6 0 -0.541722 0.140966 0.543697 3 6 0 -1.192790 1.190913 -0.303785 4 6 0 -2.603453 0.793105 -0.762752 5 6 0 -2.734777 -0.704052 -1.056201 6 6 0 -2.310632 -1.564229 0.145885 7 1 0 -3.332123 1.070042 0.025288 8 1 0 -3.786950 -0.928998 -1.318653 9 1 0 -2.098870 -2.597219 -0.208747 10 6 0 0.758934 0.340214 1.033183 11 6 0 1.592317 1.535131 0.777659 12 6 0 2.200390 1.192857 -0.625652 13 6 0 2.797509 -0.223847 -0.712678 14 6 0 1.872015 -1.365270 -0.174242 15 6 0 1.446318 -0.883310 1.170636 16 1 0 1.022439 2.477019 0.724349 17 1 0 1.400847 1.299471 -1.383302 18 1 0 3.082860 -0.449781 -1.753525 19 1 0 1.031072 -1.561243 -0.863037 20 1 0 -3.149299 -1.667170 0.864780 21 1 0 -2.130885 -0.974476 -1.942433 22 1 0 -2.882923 1.378032 -1.658932 23 1 0 -0.535754 1.412866 -1.168247 24 1 0 2.462697 -2.296879 -0.118746 25 1 0 3.732293 -0.243634 -0.117344 26 1 0 2.974896 1.938933 -0.871714 27 1 0 2.386815 1.673796 1.532147 28 1 0 -1.264219 2.140031 0.268812 29 1 0 1.698139 -1.346669 2.085302 30 1 0 -0.678698 -1.760726 1.558880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351798 0.000000 3 C 2.527119 1.498167 0.000000 4 C 2.881173 2.526426 1.535861 0.000000 5 C 2.542498 2.843101 2.556315 1.531287 0.000000 6 C 1.497759 2.488973 3.007089 2.543303 1.537795 7 H 3.194089 2.986347 2.167867 1.108451 2.161910 8 H 3.462509 3.891616 3.500520 2.162251 1.107496 9 H 2.127229 3.238601 3.896146 3.472149 2.169478 10 C 2.325337 1.403924 2.514041 3.838768 4.202623 11 C 3.731200 2.559796 3.007462 4.530778 5.205836 12 C 4.253256 3.161176 3.408413 4.822396 5.304670 13 C 4.276768 3.586368 4.253379 5.496098 5.563704 14 C 3.155287 2.934333 3.992979 5.003472 4.736834 15 C 2.565856 2.322606 3.666225 4.790511 4.740516 16 H 4.117989 2.817157 2.760139 4.265457 5.235098 17 H 4.094915 2.971369 2.811422 4.083614 4.607005 18 H 4.961448 4.331722 4.803625 5.904283 5.864795 19 H 2.779697 2.711107 3.582274 4.331603 3.867003 20 H 2.144816 3.189343 3.655422 2.999960 2.188513 21 H 2.984071 3.154440 2.872994 2.176995 1.105993 22 H 3.927677 3.444289 2.174393 1.106066 2.172626 23 H 3.237942 2.132725 1.108266 2.196340 3.054440 24 H 3.892042 3.925361 5.055840 5.968971 5.516308 25 H 4.989632 4.341900 5.133140 6.452368 6.551064 26 H 5.337631 4.195554 4.272199 5.695855 6.294424 27 H 4.473489 3.450062 4.051839 5.562818 6.211636 28 H 3.250637 2.143320 1.110763 2.161453 3.465114 29 H 3.065731 3.099449 4.528193 5.585135 5.471083 30 H 1.081521 2.160045 3.527887 3.951799 3.490369 6 7 8 9 10 6 C 0.000000 7 H 2.827963 0.000000 8 H 2.174374 2.451368 0.000000 9 H 1.112508 3.876143 2.620012 0.000000 10 C 3.719736 4.276126 5.273243 4.282283 0.000000 11 C 5.023762 5.003247 6.277178 5.627981 1.479070 12 C 5.342857 5.572030 6.389895 5.746488 2.357229 13 C 5.350408 6.308022 6.649778 5.464556 2.742624 14 C 4.199596 5.749227 5.789982 4.157742 2.367593 15 C 3.953282 5.287807 5.795320 4.172354 1.410106 16 H 5.270262 4.629307 6.237389 6.030018 2.175028 17 H 4.930950 4.943458 5.646547 5.367662 2.677989 18 H 5.825763 6.828328 6.900221 5.817917 3.713552 19 H 3.490691 5.172065 4.880641 3.361232 2.699120 20 H 1.109400 2.868884 2.391416 1.766593 4.396844 21 H 2.177427 3.081388 1.770232 2.374866 4.351293 22 H 3.498826 1.770095 2.501088 4.303533 4.646253 23 H 3.706782 3.059696 4.009642 4.409621 2.770034 24 H 4.836473 6.703495 6.509144 4.572330 3.344250 25 H 6.191139 7.186937 7.645383 6.288893 3.241212 26 H 6.422185 6.429469 7.358487 6.838077 3.330919 27 H 5.871332 5.944863 7.281275 6.433790 2.162730 28 H 3.851186 2.341027 4.278219 4.833864 2.813672 29 H 4.458578 5.948755 6.468969 4.609101 2.198780 30 H 2.167574 4.172028 4.316619 2.416840 2.599441 11 12 13 14 15 11 C 0.000000 12 C 1.567222 0.000000 13 C 2.601460 1.539862 0.000000 14 C 3.065399 2.618323 1.565023 0.000000 15 C 2.454506 2.847059 2.409871 1.490704 0.000000 16 H 1.102160 2.204347 3.537033 4.036388 3.416234 17 H 2.182188 1.106647 2.172763 2.963894 3.359940 18 H 3.545206 2.179246 1.102649 2.190525 3.378895 19 H 3.548860 3.001453 2.220706 1.104549 2.183540 20 H 5.722346 6.246625 6.319500 5.136566 4.672011 21 H 5.249691 5.019083 5.134668 4.393453 4.742983 22 H 5.097982 5.190571 5.977351 5.686778 5.644683 23 H 2.886205 2.798088 3.741258 3.808337 3.830326 24 H 4.030558 3.536102 2.182273 1.104482 2.166497 25 H 2.923103 2.160696 1.108438 2.173002 2.700696 26 H 2.189751 1.103193 2.175862 3.552544 3.804313 27 H 1.104404 2.218593 2.967989 3.523166 2.748457 28 H 2.963887 3.701449 4.800925 4.724340 4.159433 29 H 3.166370 3.748430 3.209056 2.266301 1.055808 30 H 4.078050 4.667439 4.427865 3.109057 2.331584 16 17 18 19 20 16 H 0.000000 17 H 2.443768 0.000000 18 H 4.353316 2.454815 0.000000 19 H 4.339058 2.931056 2.497628 0.000000 20 H 5.881957 5.878661 6.868578 4.524608 0.000000 21 H 5.382192 4.237522 5.243485 3.392251 3.065523 22 H 4.705279 4.293347 6.240226 4.959046 3.964004 23 H 2.672509 1.951801 4.111736 3.375414 4.522216 24 H 5.057198 3.957317 2.543398 1.773324 5.732221 25 H 3.931120 3.069114 1.772385 3.096570 7.095586 26 H 2.578574 1.774334 2.548569 4.003717 7.316089 27 H 1.777421 3.100337 3.973626 4.247402 6.500461 28 H 2.355818 3.246321 5.449227 4.499875 4.289928 29 H 4.114529 4.372831 4.178332 3.030466 5.008997 30 H 4.642067 4.727129 5.180726 2.971328 2.567957 21 22 23 24 25 21 H 0.000000 22 H 2.486006 0.000000 23 H 2.973754 2.398164 0.000000 24 H 5.116207 6.667292 4.884093 0.000000 25 H 6.184007 6.983364 4.697298 2.414061 0.000000 26 H 5.975231 5.937033 3.562209 4.332598 2.430293 27 H 6.284557 6.167706 3.987683 4.300868 2.864903 28 H 3.916742 2.630027 1.767645 5.807432 5.549424 29 H 5.569794 6.513786 4.815692 2.518983 3.194702 30 H 3.871206 5.006469 4.186806 3.601423 4.956625 26 27 28 29 30 26 H 0.000000 27 H 2.488912 0.000000 28 H 4.394466 3.891457 0.000000 29 H 4.601004 3.146977 4.922629 0.000000 30 H 5.739687 4.603697 4.150062 2.469395 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143544 -1.055149 -0.728388 2 6 0 0.475993 0.115347 -0.620349 3 6 0 1.063920 1.391286 -0.099940 4 6 0 2.548709 1.254297 0.268170 5 6 0 2.892141 -0.115498 0.860246 6 6 0 2.472878 -1.265138 -0.071077 7 1 0 3.163356 1.417641 -0.639679 8 1 0 3.983457 -0.166334 1.041886 9 1 0 2.424715 -2.206498 0.519850 10 6 0 -0.877992 0.064324 -0.987943 11 6 0 -1.828051 1.194625 -0.901600 12 6 0 -2.260178 1.120210 0.603031 13 6 0 -2.665087 -0.292919 1.061607 14 6 0 -1.656084 -1.426346 0.678783 15 6 0 -1.416398 -1.221970 -0.778262 16 1 0 -1.378053 2.177049 -1.118623 17 1 0 -1.415555 1.477301 1.222520 18 1 0 -2.825408 -0.304162 2.152480 19 1 0 -0.738865 -1.373728 1.291947 20 1 0 3.249949 -1.442741 -0.842690 21 1 0 2.408776 -0.237479 1.847516 22 1 0 2.832029 2.053054 0.978873 23 1 0 0.464477 1.735775 0.766229 24 1 0 -2.128120 -2.401436 0.893869 25 1 0 -3.639645 -0.542810 0.596391 26 1 0 -3.096742 1.819686 0.770145 27 1 0 -2.698099 1.076307 -1.571469 28 1 0 0.964369 2.187544 -0.867962 29 1 0 -1.689269 -1.904379 -1.536279 30 1 0 0.758258 -1.943205 -1.210673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7000853 0.6796142 0.5987553 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6889514257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999320 0.033971 -0.011028 -0.009196 Ang= 4.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.921747102008E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0021 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 -0.018199361 -0.013687929 -0.010043333 2 6 -0.019415772 0.010270021 -0.015630230 3 6 -0.007952724 0.000896477 -0.000624732 4 6 -0.000772315 0.001839987 -0.000132894 5 6 -0.001371621 -0.000774362 0.000870721 6 6 -0.002549444 -0.001899722 0.000027583 7 1 0.000044683 0.000061367 0.000130429 8 1 0.000577099 -0.000866980 -0.000652809 9 1 -0.000879706 0.000041563 0.000384534 10 6 0.023438907 0.004082631 0.010715102 11 6 0.003278798 0.004795783 0.006036882 12 6 0.001079536 0.000965435 0.000703437 13 6 0.001983000 -0.000905043 0.001457625 14 6 0.001189230 -0.006579314 -0.000564228 15 6 -0.000910013 -0.004173001 0.000983003 16 1 0.000465586 0.000704318 0.001285261 17 1 -0.000480362 0.000310432 -0.000935740 18 1 -0.000902353 -0.000040553 -0.000334951 19 1 0.001083440 0.001720960 -0.001485294 20 1 -0.000100694 0.001454677 -0.000093344 21 1 0.000900143 0.000605972 0.000548791 22 1 -0.000062882 -0.000055123 0.000130936 23 1 -0.000717645 -0.000879144 -0.002061563 24 1 -0.001744120 -0.001434034 0.000417090 25 1 0.000585881 -0.000301796 -0.000667811 26 1 0.000174356 0.000107359 0.000389428 27 1 0.000570799 -0.000182787 -0.000484769 28 1 0.001128931 -0.000083937 0.000195213 29 1 0.018316584 0.003816474 0.004461494 30 1 0.001242041 0.000190270 0.004974167 ------------------------------------------------------------------- Cartesian Forces: Max 0.023438907 RMS 0.005456653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052660993 RMS 0.005344420 Search for a saddle point. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03090 -0.00158 0.00144 0.00288 0.00330 Eigenvalues --- 0.00344 0.00472 0.01176 0.01302 0.01403 Eigenvalues --- 0.02233 0.02673 0.02903 0.03050 0.03065 Eigenvalues --- 0.03111 0.03132 0.03308 0.03353 0.03387 Eigenvalues --- 0.03425 0.03542 0.03972 0.04452 0.04468 Eigenvalues --- 0.04576 0.05827 0.05876 0.06033 0.06635 Eigenvalues --- 0.06647 0.06767 0.06858 0.07070 0.07159 Eigenvalues --- 0.07271 0.07301 0.07538 0.07673 0.08149 Eigenvalues --- 0.08504 0.09053 0.09506 0.09533 0.09799 Eigenvalues --- 0.11768 0.11850 0.12556 0.13122 0.14464 Eigenvalues --- 0.16049 0.16414 0.23250 0.24322 0.24424 Eigenvalues --- 0.24490 0.24861 0.25224 0.25310 0.25398 Eigenvalues --- 0.25409 0.25433 0.25438 0.25457 0.25562 Eigenvalues --- 0.26030 0.26199 0.26541 0.26817 0.27433 Eigenvalues --- 0.27482 0.30386 0.31361 0.34152 0.34359 Eigenvalues --- 0.34726 0.35416 0.35725 0.36908 0.39935 Eigenvalues --- 0.42780 0.44007 0.46241 0.69658 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D14 D8 1 0.42959 0.29455 0.28163 -0.24977 -0.22763 D16 D15 D9 D10 D56 1 -0.22491 -0.21279 -0.18815 -0.18462 0.17669 RFO step: Lambda0=6.269884166D-03 Lambda=-2.15964081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.13447647 RMS(Int)= 0.03186509 Iteration 2 RMS(Cart)= 0.02913299 RMS(Int)= 0.00407137 Iteration 3 RMS(Cart)= 0.00170227 RMS(Int)= 0.00372240 Iteration 4 RMS(Cart)= 0.00000354 RMS(Int)= 0.00372240 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00372240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55453 0.02019 0.00000 0.11830 0.11889 2.67342 R2 2.83035 0.00201 0.00000 -0.00515 -0.00487 2.82549 R3 2.04378 0.00359 0.00000 -0.00394 -0.00394 2.03984 R4 2.83113 0.00637 0.00000 0.00365 0.00346 2.83458 R5 2.65303 0.05266 0.00000 0.04837 0.04837 2.70140 R6 2.90236 0.00083 0.00000 -0.00109 -0.00190 2.90046 R7 2.09432 0.00101 0.00000 0.00963 0.00963 2.10395 R8 2.09904 -0.00004 0.00000 -0.00427 -0.00427 2.09477 R9 2.89371 0.00066 0.00000 0.00237 0.00322 2.89693 R10 2.09467 0.00008 0.00000 -0.00097 -0.00097 2.09370 R11 2.09016 -0.00012 0.00000 -0.00122 -0.00122 2.08894 R12 2.90601 -0.00154 0.00000 -0.01135 -0.01204 2.89397 R13 2.09287 -0.00022 0.00000 -0.00121 -0.00121 2.09166 R14 2.09002 -0.00010 0.00000 -0.00242 -0.00242 2.08761 R15 2.10234 -0.00033 0.00000 -0.00914 -0.00914 2.09320 R16 2.09646 -0.00012 0.00000 0.00294 0.00294 2.09940 R17 2.79504 0.00655 0.00000 0.00939 0.01267 2.80771 R18 2.66471 0.01472 0.00000 0.00714 0.00794 2.67265 R19 2.96162 0.00134 0.00000 0.00425 0.00092 2.96254 R20 2.08278 0.00030 0.00000 -0.00147 -0.00147 2.08131 R21 2.08702 0.00006 0.00000 -0.00258 -0.00258 2.08444 R22 2.90992 0.00216 0.00000 0.01470 0.01253 2.92245 R23 2.09126 0.00102 0.00000 0.00431 0.00431 2.09557 R24 2.08473 0.00011 0.00000 0.00049 0.00049 2.08522 R25 2.95747 0.00016 0.00000 0.01479 0.01259 2.97006 R26 2.08370 0.00009 0.00000 -0.00012 -0.00012 2.08358 R27 2.09464 0.00014 0.00000 0.00090 0.00090 2.09554 R28 2.81702 0.00260 0.00000 0.01106 0.01508 2.83210 R29 2.08730 -0.00020 0.00000 -0.01065 -0.01065 2.07665 R30 2.08717 0.00030 0.00000 -0.00210 -0.00210 2.08507 R31 1.99519 0.00656 0.00000 0.03060 0.03060 2.02579 A1 2.12306 0.00495 0.00000 0.01053 0.00706 2.13012 A2 2.17816 -0.00452 0.00000 -0.02894 -0.03512 2.14304 A3 1.97879 -0.00027 0.00000 0.03321 0.02566 2.00445 A4 2.17902 -0.01333 0.00000 -0.04981 -0.04856 2.13046 A5 2.00850 0.01612 0.00000 -0.08288 -0.08433 1.92417 A6 2.09483 -0.00272 0.00000 0.12916 0.12575 2.22057 A7 1.96782 0.00574 0.00000 0.01866 0.01902 1.98684 A8 1.90070 -0.00140 0.00000 -0.00493 -0.00489 1.89581 A9 1.91258 -0.00204 0.00000 -0.00754 -0.00813 1.90445 A10 1.94261 -0.00243 0.00000 -0.03313 -0.03471 1.90790 A11 1.89263 -0.00129 0.00000 0.01710 0.01850 1.91113 A12 1.84325 0.00110 0.00000 0.00945 0.00966 1.85290 A13 1.97064 0.00220 0.00000 -0.00398 -0.00517 1.96548 A14 1.90353 -0.00030 0.00000 0.00363 0.00432 1.90784 A15 1.91476 -0.00106 0.00000 -0.00185 -0.00184 1.91292 A16 1.90090 -0.00085 0.00000 0.00484 0.00527 1.90616 A17 1.91783 -0.00043 0.00000 -0.00350 -0.00322 1.91461 A18 1.85231 0.00033 0.00000 0.00130 0.00113 1.85344 A19 1.95351 -0.00018 0.00000 -0.00305 -0.00491 1.94860 A20 1.90231 0.00023 0.00000 -0.00241 -0.00227 1.90005 A21 1.92388 0.00008 0.00000 0.00257 0.00350 1.92738 A22 1.91099 -0.00041 0.00000 -0.00425 -0.00405 1.90693 A23 1.91666 0.00028 0.00000 0.00324 0.00413 1.92079 A24 1.85375 0.00001 0.00000 0.00417 0.00390 1.85764 A25 1.98554 0.00053 0.00000 -0.01402 -0.01273 1.97280 A26 1.88948 -0.00034 0.00000 0.01822 0.01729 1.90678 A27 1.91653 0.00036 0.00000 -0.00485 -0.00546 1.91106 A28 1.89937 0.00044 0.00000 0.02068 0.02220 1.92158 A29 1.92830 -0.00125 0.00000 -0.02337 -0.02596 1.90234 A30 1.83827 0.00026 0.00000 0.00622 0.00661 1.84489 A31 2.18515 -0.00860 0.00000 0.10725 0.10701 2.29216 A32 1.94170 0.01895 0.00000 0.00269 -0.00220 1.93950 A33 2.02992 -0.01017 0.00000 -0.04731 -0.04983 1.98008 A34 1.76896 0.00137 0.00000 -0.03406 -0.03148 1.73748 A35 1.99043 -0.00203 0.00000 0.01240 0.01121 2.00164 A36 1.97007 0.00151 0.00000 0.00637 0.00613 1.97620 A37 1.92191 0.00136 0.00000 0.01820 0.01799 1.93990 A38 1.93908 -0.00210 0.00000 0.00423 0.00296 1.94204 A39 1.87309 -0.00012 0.00000 -0.00681 -0.00653 1.86656 A40 1.98448 -0.00057 0.00000 0.01797 0.01682 2.00130 A41 1.88774 -0.00041 0.00000 -0.00626 -0.00726 1.88048 A42 1.90119 0.00070 0.00000 -0.00116 0.00057 1.90176 A43 1.90721 0.00192 0.00000 -0.00085 0.00002 1.90723 A44 1.91490 -0.00151 0.00000 -0.01237 -0.01258 1.90232 A45 1.86437 -0.00010 0.00000 0.00189 0.00170 1.86607 A46 2.00671 0.00437 0.00000 0.02736 0.02361 2.03033 A47 1.92007 -0.00051 0.00000 -0.00794 -0.00906 1.91100 A48 1.88924 -0.00198 0.00000 -0.00902 -0.00569 1.88355 A49 1.90536 -0.00111 0.00000 -0.00279 -0.00027 1.90509 A50 1.87645 -0.00170 0.00000 -0.01024 -0.01045 1.86600 A51 1.85989 0.00065 0.00000 0.00076 0.00014 1.86004 A52 1.81673 -0.00361 0.00000 -0.04942 -0.04398 1.77274 A53 1.94452 0.00203 0.00000 0.01779 0.01410 1.95862 A54 1.89252 -0.00021 0.00000 0.00105 0.00158 1.89410 A55 1.98509 0.00079 0.00000 0.02076 0.02173 2.00682 A56 1.96070 0.00166 0.00000 0.00843 0.00403 1.96473 A57 1.86382 -0.00063 0.00000 0.00091 0.00150 1.86532 A58 1.90900 0.00258 0.00000 0.02505 0.01608 1.92508 A59 2.19138 0.00221 0.00000 0.02439 -0.00667 2.18471 A60 2.17922 -0.00497 0.00000 -0.07871 -0.09777 2.08145 D1 0.22461 -0.00036 0.00000 0.03071 0.03303 0.25764 D2 -2.87296 -0.00214 0.00000 0.12084 0.11529 -2.75768 D3 -3.00829 0.00199 0.00000 0.24490 0.24351 -2.76478 D4 0.17733 0.00020 0.00000 0.33503 0.32576 0.50309 D5 0.13101 0.00016 0.00000 0.01670 0.01512 0.14614 D6 2.24462 0.00082 0.00000 0.04687 0.04749 2.29212 D7 -2.04020 0.00114 0.00000 0.06165 0.06196 -1.97824 D8 -2.92893 -0.00169 0.00000 -0.17193 -0.17690 -3.10583 D9 -0.81532 -0.00103 0.00000 -0.14176 -0.14453 -0.95985 D10 1.18304 -0.00071 0.00000 -0.12698 -0.13006 1.05298 D11 0.03255 -0.00012 0.00000 -0.03971 -0.04088 -0.00833 D12 -2.13260 0.00005 0.00000 -0.00638 -0.00567 -2.13827 D13 2.14225 0.00062 0.00000 -0.01083 -0.01009 2.13216 D14 3.12808 0.00216 0.00000 -0.13923 -0.14378 2.98431 D15 0.96294 0.00233 0.00000 -0.10590 -0.10857 0.85437 D16 -1.04540 0.00290 0.00000 -0.11035 -0.11299 -1.15838 D17 3.09314 0.00121 0.00000 0.09119 0.09317 -3.09687 D18 0.49442 0.00280 0.00000 -0.01256 -0.01728 0.47714 D19 -0.00672 -0.00016 0.00000 0.18118 0.18589 0.17917 D20 -2.60545 0.00144 0.00000 0.07742 0.07544 -2.53001 D21 -0.62266 0.00011 0.00000 0.00477 0.00528 -0.61739 D22 1.49306 0.00027 0.00000 0.01085 0.01158 1.50465 D23 -2.76817 -0.00010 0.00000 0.01344 0.01435 -2.75382 D24 1.51921 0.00066 0.00000 -0.01281 -0.01334 1.50586 D25 -2.64825 0.00082 0.00000 -0.00673 -0.00704 -2.65529 D26 -0.62630 0.00045 0.00000 -0.00414 -0.00427 -0.63057 D27 -2.74372 -0.00013 0.00000 -0.00971 -0.01049 -2.75422 D28 -0.62799 0.00003 0.00000 -0.00363 -0.00419 -0.63218 D29 1.39396 -0.00034 0.00000 -0.00104 -0.00142 1.39253 D30 0.96378 0.00083 0.00000 0.05074 0.05174 1.01552 D31 3.08022 0.00035 0.00000 0.04179 0.04200 3.12222 D32 -1.17487 0.00054 0.00000 0.04687 0.04737 -1.12750 D33 -1.15344 0.00036 0.00000 0.04534 0.04598 -1.10747 D34 0.96300 -0.00011 0.00000 0.03639 0.03623 0.99923 D35 2.99110 0.00008 0.00000 0.04147 0.04160 3.03270 D36 3.10758 0.00069 0.00000 0.04297 0.04343 -3.13218 D37 -1.05917 0.00021 0.00000 0.03402 0.03369 -1.02548 D38 0.96893 0.00040 0.00000 0.03910 0.03905 1.00798 D39 -0.70859 -0.00066 0.00000 -0.05580 -0.05615 -0.76474 D40 -2.81666 -0.00089 0.00000 -0.08461 -0.08582 -2.90248 D41 1.45627 -0.00076 0.00000 -0.09103 -0.09173 1.36454 D42 -2.82001 -0.00055 0.00000 -0.04787 -0.04739 -2.86741 D43 1.35510 -0.00078 0.00000 -0.07668 -0.07706 1.27803 D44 -0.65515 -0.00065 0.00000 -0.08309 -0.08298 -0.73813 D45 1.43416 -0.00048 0.00000 -0.05231 -0.05212 1.38204 D46 -0.67391 -0.00071 0.00000 -0.08112 -0.08179 -0.75570 D47 -2.68416 -0.00059 0.00000 -0.08754 -0.08770 -2.77187 D48 -1.44916 -0.00459 0.00000 -0.07584 -0.07735 -1.52651 D49 0.61515 -0.00308 0.00000 -0.06930 -0.07023 0.54492 D50 2.75884 -0.00362 0.00000 -0.06359 -0.06512 2.69372 D51 1.12546 0.00162 0.00000 0.04921 0.04945 1.17491 D52 -3.09342 0.00313 0.00000 0.05575 0.05658 -3.03684 D53 -0.94973 0.00259 0.00000 0.06146 0.06168 -0.88805 D54 1.32242 -0.00612 0.00000 0.04436 0.04201 1.36443 D55 -1.90674 -0.00858 0.00000 -0.31613 -0.32556 -2.23230 D56 -1.32886 -0.00415 0.00000 -0.10030 -0.09818 -1.42704 D57 1.72516 -0.00661 0.00000 -0.46079 -0.46575 1.25941 D58 -0.84752 -0.00341 0.00000 -0.00945 -0.01005 -0.85757 D59 1.27413 -0.00162 0.00000 -0.00325 -0.00424 1.26989 D60 -2.98883 -0.00158 0.00000 -0.00500 -0.00583 -2.99466 D61 -2.96062 -0.00243 0.00000 -0.01341 -0.01363 -2.97425 D62 -0.83897 -0.00064 0.00000 -0.00721 -0.00782 -0.84679 D63 1.18125 -0.00061 0.00000 -0.00896 -0.00941 1.17184 D64 1.24976 -0.00183 0.00000 -0.01927 -0.01908 1.23068 D65 -2.91177 -0.00005 0.00000 -0.01308 -0.01327 -2.92504 D66 -0.89155 -0.00001 0.00000 -0.01482 -0.01486 -0.90641 D67 0.84974 -0.00101 0.00000 -0.03134 -0.03326 0.81648 D68 3.00908 0.00038 0.00000 -0.02094 -0.02318 2.98590 D69 -1.24823 -0.00023 0.00000 -0.02948 -0.03105 -1.27928 D70 -1.26104 -0.00150 0.00000 -0.03476 -0.03531 -1.29635 D71 0.89830 -0.00010 0.00000 -0.02436 -0.02524 0.87307 D72 2.92418 -0.00072 0.00000 -0.03290 -0.03311 2.89107 D73 2.98350 -0.00163 0.00000 -0.02947 -0.03023 2.95327 D74 -1.14035 -0.00024 0.00000 -0.01908 -0.02015 -1.16050 D75 0.88553 -0.00085 0.00000 -0.02761 -0.02802 0.85751 D76 -0.87736 0.00193 0.00000 0.05753 0.05330 -0.82406 D77 1.26892 0.00174 0.00000 0.06132 0.05937 1.32828 D78 -2.96801 0.00202 0.00000 0.07334 0.07045 -2.89756 D79 -3.04448 0.00027 0.00000 0.05015 0.04797 -2.99651 D80 -0.89820 0.00007 0.00000 0.05394 0.05404 -0.84417 D81 1.14806 0.00035 0.00000 0.06595 0.06512 1.21318 D82 1.22764 0.00097 0.00000 0.05614 0.05346 1.28110 D83 -2.90927 0.00078 0.00000 0.05993 0.05953 -2.84974 D84 -0.86300 0.00106 0.00000 0.07194 0.07061 -0.79239 D85 1.04544 0.00324 0.00000 0.02007 0.02370 1.06914 D86 -2.00933 0.00523 0.00000 0.37117 0.36137 -1.64795 D87 -1.07406 0.00271 0.00000 0.01957 0.02408 -1.04997 D88 2.15436 0.00470 0.00000 0.37067 0.36175 2.51611 D89 3.08930 0.00168 0.00000 -0.00369 0.00211 3.09141 D90 0.03453 0.00367 0.00000 0.34741 0.33978 0.37432 Item Value Threshold Converged? Maximum Force 0.052661 0.000450 NO RMS Force 0.005344 0.000300 NO Maximum Displacement 0.491723 0.001800 NO RMS Displacement 0.147642 0.001200 NO Predicted change in Energy=-1.824349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123717 -0.973220 0.900046 2 6 0 -0.591358 0.284262 0.530263 3 6 0 -1.339511 1.236683 -0.354697 4 6 0 -2.706014 0.711611 -0.815946 5 6 0 -2.703857 -0.801639 -1.061170 6 6 0 -2.295883 -1.576892 0.194935 7 1 0 -3.469575 0.955997 -0.051238 8 1 0 -3.719276 -1.115555 -1.370225 9 1 0 -2.063732 -2.628239 -0.065285 10 6 0 0.763004 0.397759 0.973370 11 6 0 1.734419 1.518327 0.882752 12 6 0 2.348278 1.216977 -0.527948 13 6 0 2.796015 -0.248405 -0.737317 14 6 0 1.776684 -1.359045 -0.292747 15 6 0 1.376756 -0.872965 1.067338 16 1 0 1.282647 2.522326 0.913279 17 1 0 1.587496 1.479854 -1.290725 18 1 0 3.061842 -0.404204 -1.795976 19 1 0 0.949101 -1.473357 -1.006644 20 1 0 -3.162352 -1.623121 0.888705 21 1 0 -2.029730 -1.055612 -1.898691 22 1 0 -3.013617 1.238063 -1.737998 23 1 0 -0.711490 1.461712 -1.246058 24 1 0 2.305686 -2.326714 -0.258018 25 1 0 3.723722 -0.408746 -0.151363 26 1 0 3.212062 1.883509 -0.692935 27 1 0 2.506755 1.489242 1.669733 28 1 0 -1.473795 2.198899 0.179051 29 1 0 1.890874 -1.248188 1.929938 30 1 0 -0.789356 -1.516296 1.770940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414712 0.000000 3 C 2.550416 1.499998 0.000000 4 C 2.878706 2.542966 1.534856 0.000000 5 C 2.524411 2.859107 2.552509 1.532991 0.000000 6 C 1.495184 2.545928 3.022077 2.535219 1.531424 7 H 3.182746 3.012227 2.169803 1.107940 2.166927 8 H 3.451278 3.918573 3.496799 2.161587 1.106858 9 H 2.134146 3.317413 3.942826 3.482903 2.176698 10 C 2.333384 1.429518 2.624524 3.915897 4.194882 11 C 3.791708 2.656388 3.325605 4.822220 5.372091 12 C 4.346364 3.260555 3.691909 5.087652 5.466553 13 C 4.309364 3.655788 4.410721 5.585708 5.537106 14 C 3.159738 2.997570 4.056145 4.965474 4.580003 15 C 2.508067 2.345441 3.721681 4.767248 4.602938 16 H 4.243773 2.944066 3.183764 4.709387 5.553324 17 H 4.262362 3.081045 3.082637 4.387464 4.865555 18 H 5.011110 4.385344 4.913421 5.955977 5.825907 19 H 2.860451 2.797199 3.606535 4.262665 3.714604 20 H 2.139750 3.221274 3.612101 2.926611 2.164962 21 H 2.942887 3.124739 2.848673 2.180085 1.104714 22 H 3.926929 3.452837 2.171671 1.105419 2.171274 23 H 3.271787 2.134511 1.113361 2.173884 3.021005 24 H 3.864436 3.978875 5.098491 5.887261 5.297776 25 H 4.992170 4.423210 5.327768 6.560364 6.503529 26 H 5.431158 4.303464 4.609729 6.034244 6.507205 27 H 4.453815 3.514068 4.353834 5.827202 6.313196 28 H 3.271809 2.137260 1.108503 2.172650 3.471949 29 H 3.197506 3.235579 4.672209 5.701936 5.500699 30 H 1.079437 2.195562 3.521349 3.915243 3.492405 6 7 8 9 10 6 C 0.000000 7 H 2.802443 0.000000 8 H 2.165319 2.468483 0.000000 9 H 1.107673 3.850110 2.594592 0.000000 10 C 3.723171 4.390465 5.279526 4.269181 0.000000 11 C 5.128041 5.316964 6.461890 5.702520 1.485776 12 C 5.467769 5.843182 6.554796 5.870738 2.331988 13 C 5.344287 6.417080 6.603146 5.452740 2.734431 14 C 4.107444 5.739424 5.605874 4.051097 2.391017 15 C 3.839906 5.299362 5.654211 4.025019 1.414306 16 H 5.488669 5.095812 6.593012 6.219659 2.188018 17 H 5.160574 5.233042 5.907986 5.631128 2.641371 18 H 5.834736 6.895917 6.831607 5.849199 3.687422 19 H 3.461854 5.132179 4.696164 3.361111 2.730598 20 H 1.110955 2.762196 2.381292 1.768425 4.415829 21 H 2.173900 3.087525 1.771281 2.415718 4.261501 22 H 3.489319 1.769921 2.484498 4.318396 4.724457 23 H 3.717510 3.048012 3.962891 4.466597 2.869145 24 H 4.684212 6.646247 6.245325 4.384048 3.364364 25 H 6.141672 7.322300 7.575185 6.199047 3.268230 26 H 6.565071 6.776159 7.582648 6.970209 3.313896 27 H 5.885707 6.242004 7.402012 6.391658 2.171848 28 H 3.864283 2.362409 4.292790 4.869188 2.979651 29 H 4.543921 6.125187 6.510181 4.639436 2.212749 30 H 2.181075 4.076291 4.314156 2.496432 2.590279 11 12 13 14 15 11 C 0.000000 12 C 1.567708 0.000000 13 C 2.621632 1.546495 0.000000 14 C 3.108513 2.649137 1.571687 0.000000 15 C 2.424928 2.802972 2.379318 1.498682 0.000000 16 H 1.101382 2.217350 3.562541 4.094339 3.400087 17 H 2.178776 1.108928 2.180288 3.015145 3.337758 18 H 3.554400 2.178370 1.102586 2.196144 3.355267 19 H 3.624461 3.069975 2.232518 1.098913 2.201082 20 H 5.817825 6.359253 6.327395 5.085238 4.604144 21 H 5.341386 5.119624 5.028737 4.142454 4.520491 22 H 5.430536 5.496779 6.079701 5.637438 5.621541 23 H 3.243071 3.152421 3.935214 3.880269 3.894007 24 H 4.051178 3.554212 2.188497 1.103373 2.175516 25 H 2.956405 2.162553 1.108914 2.171178 2.684955 26 H 2.190794 1.103453 2.172584 3.568560 3.750342 27 H 1.103037 2.220146 2.982781 3.535120 2.686969 28 H 3.354253 4.009023 5.006027 4.842229 4.283812 29 H 2.962210 3.511049 2.988829 2.228375 1.072002 30 H 4.045646 4.753989 4.555632 3.296679 2.366637 16 17 18 19 20 16 H 0.000000 17 H 2.457094 0.000000 18 H 4.366941 2.445128 0.000000 19 H 4.445542 3.034750 2.495959 0.000000 20 H 6.078104 6.077781 6.887225 4.529770 0.000000 21 H 5.628558 4.458984 5.134101 3.137466 3.061777 22 H 5.209269 4.629120 6.293775 4.856934 3.886909 23 H 3.124775 2.299492 4.245244 3.380757 4.481086 24 H 5.092321 4.009020 2.575486 1.768893 5.631116 25 H 3.960239 3.070572 1.772810 3.092479 7.069262 26 H 2.590492 1.777499 2.544189 4.060537 7.445213 27 H 1.771419 3.099909 3.988032 4.285590 6.514260 28 H 2.870831 3.471134 5.590070 4.556508 4.238239 29 H 3.952254 4.231657 3.995736 3.092111 5.172991 30 H 4.619442 4.898993 5.365758 3.277048 2.533942 21 22 23 24 25 21 H 0.000000 22 H 2.500959 0.000000 23 H 2.915580 2.364701 0.000000 24 H 4.806594 6.572135 4.942849 0.000000 25 H 6.047628 7.114852 4.936403 2.387636 0.000000 26 H 6.129328 6.345694 3.984736 4.328585 2.410297 27 H 6.307903 6.492321 4.342776 4.279974 2.898234 28 H 3.901015 2.639949 1.776369 5.912418 5.824360 29 H 5.483305 6.609783 4.919636 2.474357 2.897552 30 H 3.900891 4.984624 4.239914 3.788500 5.028895 26 27 28 29 30 26 H 0.000000 27 H 2.497019 0.000000 28 H 4.776724 4.309354 0.000000 29 H 4.293312 2.817897 5.125331 0.000000 30 H 5.800060 4.461822 4.099420 2.698295 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160022 -0.924332 -0.865500 2 6 0 0.494014 0.301734 -0.631819 3 6 0 1.179861 1.470653 0.011015 4 6 0 2.642164 1.199877 0.390661 5 6 0 2.872333 -0.241514 0.859146 6 6 0 2.463705 -1.255992 -0.212823 7 1 0 3.291882 1.407679 -0.482388 8 1 0 3.945299 -0.373593 1.096702 9 1 0 2.404305 -2.271021 0.226638 10 6 0 -0.897540 0.174095 -0.933163 11 6 0 -2.002837 1.166571 -0.904199 12 6 0 -2.438433 1.027091 0.595304 13 6 0 -2.657574 -0.428000 1.071052 14 6 0 -1.538501 -1.462797 0.687553 15 6 0 -1.334926 -1.160467 -0.766133 16 1 0 -1.699454 2.199794 -1.135394 17 1 0 -1.655497 1.502603 1.220302 18 1 0 -2.802086 -0.439896 2.164061 19 1 0 -0.641763 -1.356299 1.313755 20 1 0 3.261680 -1.308422 -0.983997 21 1 0 2.318746 -0.435807 1.795192 22 1 0 2.956051 1.903833 1.183045 23 1 0 0.610133 1.759702 0.922845 24 1 0 -1.929007 -2.480615 0.857796 25 1 0 -3.603321 -0.794696 0.622960 26 1 0 -3.367820 1.600512 0.753538 27 1 0 -2.831816 0.914530 -1.586811 28 1 0 1.130315 2.341665 -0.672843 29 1 0 -1.868071 -1.732010 -1.499812 30 1 0 0.826694 -1.639472 -1.602148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7013653 0.6551491 0.5855873 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8920091304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999392 -0.034178 -0.002101 -0.006533 Ang= -4.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872450724986E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004029594 0.037272582 -0.013468492 2 6 -0.012951759 -0.039259926 0.005123989 3 6 0.008083413 -0.000561797 0.000916558 4 6 -0.000452273 0.000158962 0.001806576 5 6 -0.002671921 0.000465306 -0.002179019 6 6 -0.000003515 0.002929327 0.003882178 7 1 -0.000055915 -0.000139294 0.000107278 8 1 0.000161745 -0.000923608 -0.001463748 9 1 0.000278936 -0.000831976 -0.000361766 10 6 -0.005951855 -0.004923990 0.006529338 11 6 -0.005257980 -0.000750942 -0.001801401 12 6 0.000918464 0.001693480 -0.001389860 13 6 0.002179503 -0.001153843 0.000679577 14 6 0.002242303 0.000033827 0.004792299 15 6 0.000262400 0.001742276 -0.003166898 16 1 -0.000335871 -0.000563701 -0.000330600 17 1 0.001374037 -0.000396479 0.000018721 18 1 -0.001157746 -0.000055480 -0.000179593 19 1 -0.000749938 0.002607274 -0.000650695 20 1 0.000217411 -0.000494806 0.001179933 21 1 0.001097166 0.000773421 -0.000115867 22 1 -0.000155888 0.000430111 -0.000012141 23 1 -0.000404643 0.000103681 0.001308541 24 1 -0.001896798 -0.001306574 0.000086139 25 1 0.000458272 0.000055508 -0.001085915 26 1 -0.000120919 0.000249981 0.000091710 27 1 0.000178340 -0.000774186 -0.000020015 28 1 0.000641555 0.000380479 0.000010015 29 1 0.006166695 0.004772305 -0.000309470 30 1 0.003877188 -0.001531918 0.000002627 ------------------------------------------------------------------- Cartesian Forces: Max 0.039259926 RMS 0.006431349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036838600 RMS 0.003923630 Search for a saddle point. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02711 0.00053 0.00217 0.00285 0.00331 Eigenvalues --- 0.00431 0.00562 0.01195 0.01314 0.01472 Eigenvalues --- 0.02280 0.02727 0.02893 0.03049 0.03064 Eigenvalues --- 0.03114 0.03132 0.03303 0.03350 0.03386 Eigenvalues --- 0.03429 0.03531 0.03968 0.04448 0.04467 Eigenvalues --- 0.04583 0.05789 0.05884 0.06006 0.06636 Eigenvalues --- 0.06641 0.06750 0.06857 0.07073 0.07134 Eigenvalues --- 0.07262 0.07288 0.07362 0.07562 0.07812 Eigenvalues --- 0.08406 0.08954 0.09484 0.09527 0.09754 Eigenvalues --- 0.11924 0.12118 0.12543 0.13140 0.14618 Eigenvalues --- 0.16026 0.16383 0.23890 0.24328 0.24418 Eigenvalues --- 0.24504 0.25009 0.25282 0.25341 0.25400 Eigenvalues --- 0.25416 0.25433 0.25440 0.25460 0.25562 Eigenvalues --- 0.26052 0.26325 0.26804 0.26907 0.27434 Eigenvalues --- 0.27578 0.30443 0.31367 0.34227 0.34363 Eigenvalues --- 0.34719 0.35458 0.35729 0.36951 0.40024 Eigenvalues --- 0.42946 0.44085 0.46349 0.69917 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D14 D56 1 0.36757 0.26674 0.25442 -0.23559 0.21803 D16 D8 D17 D15 D9 1 -0.21521 -0.20773 -0.20694 -0.20372 -0.17239 RFO step: Lambda0=7.475996826D-03 Lambda=-1.21993460D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11643188 RMS(Int)= 0.00441068 Iteration 2 RMS(Cart)= 0.00735793 RMS(Int)= 0.00089997 Iteration 3 RMS(Cart)= 0.00002462 RMS(Int)= 0.00089973 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00089973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67342 -0.03684 0.00000 -0.09690 -0.09661 2.57681 R2 2.82549 -0.00005 0.00000 0.00683 0.00668 2.83217 R3 2.03984 0.00197 0.00000 0.00998 0.00998 2.04982 R4 2.83458 -0.00373 0.00000 -0.01174 -0.01130 2.82328 R5 2.70140 -0.00049 0.00000 -0.04695 -0.04695 2.65445 R6 2.90046 -0.00063 0.00000 0.00593 0.00606 2.90652 R7 2.10395 -0.00125 0.00000 -0.00832 -0.00832 2.09563 R8 2.09477 0.00026 0.00000 0.00056 0.00056 2.09533 R9 2.89693 -0.00226 0.00000 0.00564 0.00542 2.90236 R10 2.09370 0.00008 0.00000 -0.00076 -0.00076 2.09294 R11 2.08894 0.00026 0.00000 -0.00065 -0.00065 2.08829 R12 2.89397 0.00136 0.00000 0.01810 0.01764 2.91162 R13 2.09166 0.00052 0.00000 -0.00144 -0.00144 2.09022 R14 2.08761 0.00058 0.00000 0.00188 0.00188 2.08949 R15 2.09320 0.00093 0.00000 0.00218 0.00218 2.09538 R16 2.09940 0.00059 0.00000 -0.00124 -0.00124 2.09817 R17 2.80771 -0.00176 0.00000 0.00026 0.00023 2.80794 R18 2.67265 -0.00318 0.00000 0.01102 0.01087 2.68352 R19 2.96254 0.00152 0.00000 -0.00375 -0.00409 2.95845 R20 2.08131 -0.00039 0.00000 -0.00006 -0.00006 2.08125 R21 2.08444 0.00013 0.00000 0.00233 0.00233 2.08677 R22 2.92245 0.00018 0.00000 -0.00365 -0.00358 2.91887 R23 2.09557 -0.00105 0.00000 -0.00367 -0.00367 2.09190 R24 2.08522 0.00004 0.00000 -0.00084 -0.00084 2.08438 R25 2.97006 -0.00011 0.00000 -0.00558 -0.00547 2.96459 R26 2.08358 -0.00010 0.00000 0.00120 0.00120 2.08479 R27 2.09554 -0.00020 0.00000 -0.00384 -0.00384 2.09170 R28 2.83210 -0.00277 0.00000 -0.00883 -0.00848 2.82361 R29 2.07665 0.00072 0.00000 0.00806 0.00806 2.08470 R30 2.08507 0.00024 0.00000 0.00064 0.00064 2.08572 R31 2.02579 0.00104 0.00000 0.01443 0.01443 2.04022 A1 2.13012 0.00411 0.00000 -0.01847 -0.01975 2.11037 A2 2.14304 -0.00357 0.00000 0.00701 0.00575 2.14879 A3 2.00445 -0.00040 0.00000 0.00296 0.00211 2.00655 A4 2.13046 0.00359 0.00000 0.04855 0.04804 2.17851 A5 1.92417 0.01471 0.00000 0.00382 0.00406 1.92824 A6 2.22057 -0.01806 0.00000 -0.05335 -0.05303 2.16754 A7 1.98684 0.00013 0.00000 -0.03158 -0.03186 1.95498 A8 1.89581 0.00031 0.00000 0.00928 0.01012 1.90593 A9 1.90445 -0.00084 0.00000 0.00898 0.00831 1.91277 A10 1.90790 0.00118 0.00000 0.01468 0.01458 1.92248 A11 1.91113 -0.00049 0.00000 0.00316 0.00342 1.91454 A12 1.85290 -0.00033 0.00000 -0.00259 -0.00272 1.85018 A13 1.96548 -0.00325 0.00000 -0.00787 -0.00864 1.95684 A14 1.90784 0.00017 0.00000 0.00455 0.00431 1.91216 A15 1.91292 0.00171 0.00000 -0.00101 -0.00033 1.91259 A16 1.90616 0.00137 0.00000 -0.00416 -0.00328 1.90288 A17 1.91461 0.00069 0.00000 0.00790 0.00747 1.92208 A18 1.85344 -0.00054 0.00000 0.00112 0.00100 1.85444 A19 1.94860 -0.00442 0.00000 -0.00915 -0.00815 1.94045 A20 1.90005 0.00156 0.00000 0.01077 0.01072 1.91077 A21 1.92738 0.00101 0.00000 -0.00517 -0.00572 1.92165 A22 1.90693 0.00251 0.00000 0.00372 0.00385 1.91078 A23 1.92079 0.00042 0.00000 0.00111 0.00034 1.92112 A24 1.85764 -0.00086 0.00000 -0.00062 -0.00045 1.85719 A25 1.97280 -0.00119 0.00000 -0.00696 -0.00799 1.96482 A26 1.90678 -0.00017 0.00000 -0.00134 -0.00075 1.90603 A27 1.91106 0.00029 0.00000 0.00174 0.00180 1.91287 A28 1.92158 -0.00045 0.00000 0.00299 0.00257 1.92415 A29 1.90234 0.00188 0.00000 0.00202 0.00301 1.90535 A30 1.84489 -0.00029 0.00000 0.00217 0.00203 1.84692 A31 2.29216 -0.01486 0.00000 -0.03846 -0.03899 2.25317 A32 1.93950 0.01697 0.00000 -0.04919 -0.05001 1.88948 A33 1.98008 -0.00303 0.00000 0.04787 0.04341 2.02350 A34 1.73748 0.00293 0.00000 0.04230 0.04082 1.77831 A35 2.00164 -0.00197 0.00000 -0.01602 -0.01543 1.98621 A36 1.97620 -0.00010 0.00000 -0.01016 -0.00991 1.96629 A37 1.93990 -0.00011 0.00000 -0.01236 -0.01176 1.92815 A38 1.94204 -0.00168 0.00000 -0.00913 -0.00876 1.93328 A39 1.86656 0.00087 0.00000 0.00560 0.00518 1.87174 A40 2.00130 -0.00237 0.00000 0.00639 0.00557 2.00687 A41 1.88048 0.00045 0.00000 0.00220 0.00224 1.88272 A42 1.90176 0.00139 0.00000 0.00106 0.00148 1.90324 A43 1.90723 0.00104 0.00000 -0.01149 -0.01136 1.89587 A44 1.90232 0.00012 0.00000 0.00374 0.00406 1.90638 A45 1.86607 -0.00052 0.00000 -0.00252 -0.00264 1.86343 A46 2.03033 -0.00097 0.00000 -0.00680 -0.00810 2.02223 A47 1.91100 0.00026 0.00000 -0.00682 -0.00685 1.90416 A48 1.88355 0.00035 0.00000 0.01053 0.01120 1.89475 A49 1.90509 0.00056 0.00000 -0.00672 -0.00622 1.89888 A50 1.86600 -0.00001 0.00000 0.01111 0.01125 1.87725 A51 1.86004 -0.00015 0.00000 -0.00003 -0.00016 1.85988 A52 1.77274 0.00105 0.00000 0.03651 0.03595 1.80870 A53 1.95862 -0.00021 0.00000 -0.01547 -0.01548 1.94314 A54 1.89410 -0.00008 0.00000 0.00441 0.00474 1.89884 A55 2.00682 -0.00110 0.00000 -0.02502 -0.02442 1.98239 A56 1.96473 -0.00001 0.00000 -0.00060 -0.00121 1.96352 A57 1.86532 0.00038 0.00000 0.00183 0.00168 1.86700 A58 1.92508 0.00204 0.00000 0.04530 0.04096 1.96604 A59 2.18471 -0.00174 0.00000 -0.06333 -0.06822 2.11649 A60 2.08145 -0.00056 0.00000 -0.05642 -0.06147 2.01997 D1 0.25764 0.00009 0.00000 0.10262 0.10315 0.36079 D2 -2.75768 -0.00040 0.00000 0.11499 0.11515 -2.64252 D3 -2.76478 -0.00138 0.00000 0.19292 0.19390 -2.57088 D4 0.50309 -0.00188 0.00000 0.20529 0.20591 0.70900 D5 0.14614 0.00093 0.00000 -0.05921 -0.05796 0.08818 D6 2.29212 -0.00060 0.00000 -0.06115 -0.06069 2.23143 D7 -1.97824 -0.00088 0.00000 -0.05833 -0.05768 -2.03592 D8 -3.10583 0.00206 0.00000 -0.14244 -0.14133 3.03603 D9 -0.95985 0.00053 0.00000 -0.14438 -0.14406 -1.10391 D10 1.05298 0.00025 0.00000 -0.14156 -0.14105 0.91193 D11 -0.00833 0.00014 0.00000 -0.07466 -0.07508 -0.08341 D12 -2.13827 -0.00169 0.00000 -0.07902 -0.07956 -2.21783 D13 2.13216 -0.00102 0.00000 -0.08580 -0.08645 2.04571 D14 2.98431 0.00360 0.00000 -0.08299 -0.08288 2.90143 D15 0.85437 0.00177 0.00000 -0.08735 -0.08736 0.76701 D16 -1.15838 0.00244 0.00000 -0.09413 -0.09425 -1.25264 D17 -3.09687 0.00008 0.00000 -0.14587 -0.14371 3.04261 D18 0.47714 0.00178 0.00000 -0.04233 -0.04370 0.43344 D19 0.17917 -0.00261 0.00000 -0.14229 -0.14092 0.03825 D20 -2.53001 -0.00091 0.00000 -0.03875 -0.04091 -2.57091 D21 -0.61739 -0.00131 0.00000 0.01291 0.01166 -0.60573 D22 1.50465 -0.00161 0.00000 0.00556 0.00477 1.50941 D23 -2.75382 -0.00120 0.00000 0.00891 0.00824 -2.74558 D24 1.50586 0.00005 0.00000 0.01406 0.01336 1.51923 D25 -2.65529 -0.00025 0.00000 0.00672 0.00647 -2.64881 D26 -0.63057 0.00017 0.00000 0.01007 0.00994 -0.62062 D27 -2.75422 0.00005 0.00000 0.02100 0.02038 -2.73384 D28 -0.63218 -0.00025 0.00000 0.01366 0.01349 -0.61869 D29 1.39253 0.00016 0.00000 0.01701 0.01696 1.40950 D30 1.01552 -0.00220 0.00000 0.01596 0.01516 1.03068 D31 3.12222 -0.00083 0.00000 0.02196 0.02189 -3.13908 D32 -1.12750 -0.00038 0.00000 0.02460 0.02435 -1.10315 D33 -1.10747 -0.00122 0.00000 0.01834 0.01767 -1.08980 D34 0.99923 0.00015 0.00000 0.02435 0.02440 1.02363 D35 3.03270 0.00060 0.00000 0.02699 0.02687 3.05956 D36 -3.13218 -0.00174 0.00000 0.01493 0.01414 -3.11804 D37 -1.02548 -0.00037 0.00000 0.02093 0.02086 -1.00462 D38 1.00798 0.00009 0.00000 0.02357 0.02333 1.03131 D39 -0.76474 -0.00053 0.00000 0.00614 0.00658 -0.75816 D40 -2.90248 0.00086 0.00000 0.01056 0.01127 -2.89121 D41 1.36454 0.00038 0.00000 0.00514 0.00567 1.37021 D42 -2.86741 -0.00133 0.00000 -0.00397 -0.00416 -2.87157 D43 1.27803 0.00006 0.00000 0.00046 0.00053 1.27856 D44 -0.73813 -0.00042 0.00000 -0.00497 -0.00508 -0.74321 D45 1.38204 -0.00200 0.00000 -0.00603 -0.00606 1.37598 D46 -0.75570 -0.00061 0.00000 -0.00160 -0.00137 -0.75707 D47 -2.77187 -0.00109 0.00000 -0.00703 -0.00698 -2.77884 D48 -1.52651 -0.00201 0.00000 0.02587 0.02638 -1.50013 D49 0.54492 -0.00122 0.00000 0.03015 0.03046 0.57538 D50 2.69372 -0.00171 0.00000 0.01638 0.01723 2.71094 D51 1.17491 -0.00004 0.00000 -0.09853 -0.09921 1.07570 D52 -3.03684 0.00076 0.00000 -0.09424 -0.09514 -3.13198 D53 -0.88805 0.00027 0.00000 -0.10801 -0.10837 -0.99642 D54 1.36443 -0.00483 0.00000 0.04139 0.03988 1.40432 D55 -2.23230 -0.00544 0.00000 -0.14227 -0.14219 -2.37449 D56 -1.42704 0.00081 0.00000 0.14325 0.14324 -1.28381 D57 1.25941 0.00020 0.00000 -0.04042 -0.03884 1.22057 D58 -0.85757 -0.00135 0.00000 0.02255 0.02295 -0.83462 D59 1.26989 -0.00126 0.00000 0.01365 0.01369 1.28358 D60 -2.99466 -0.00090 0.00000 0.01241 0.01255 -2.98211 D61 -2.97425 -0.00064 0.00000 0.02294 0.02335 -2.95091 D62 -0.84679 -0.00055 0.00000 0.01404 0.01409 -0.83270 D63 1.17184 -0.00020 0.00000 0.01280 0.01295 1.18479 D64 1.23068 -0.00056 0.00000 0.03008 0.03015 1.26083 D65 -2.92504 -0.00047 0.00000 0.02117 0.02090 -2.90415 D66 -0.90641 -0.00012 0.00000 0.01993 0.01976 -0.88665 D67 0.81648 -0.00121 0.00000 0.00904 0.00855 0.82503 D68 2.98590 -0.00098 0.00000 -0.01100 -0.01148 2.97442 D69 -1.27928 -0.00082 0.00000 -0.00887 -0.00920 -1.28848 D70 -1.29635 -0.00095 0.00000 0.01039 0.01034 -1.28601 D71 0.87307 -0.00071 0.00000 -0.00964 -0.00968 0.86338 D72 2.89107 -0.00056 0.00000 -0.00751 -0.00740 2.88367 D73 2.95327 -0.00097 0.00000 0.01774 0.01757 2.97084 D74 -1.16050 -0.00074 0.00000 -0.00230 -0.00246 -1.16296 D75 0.85751 -0.00059 0.00000 -0.00017 -0.00018 0.85733 D76 -0.82406 0.00068 0.00000 0.00375 0.00335 -0.82071 D77 1.32828 -0.00009 0.00000 -0.01136 -0.01172 1.31656 D78 -2.89756 0.00021 0.00000 -0.01548 -0.01584 -2.91339 D79 -2.99651 0.00060 0.00000 0.02377 0.02364 -2.97287 D80 -0.84417 -0.00016 0.00000 0.00867 0.00856 -0.83560 D81 1.21318 0.00013 0.00000 0.00454 0.00445 1.21763 D82 1.28110 0.00050 0.00000 0.02132 0.02105 1.30215 D83 -2.84974 -0.00027 0.00000 0.00622 0.00598 -2.84376 D84 -0.79239 0.00003 0.00000 0.00209 0.00186 -0.79053 D85 1.06914 0.00146 0.00000 -0.06333 -0.06398 1.00516 D86 -1.64795 0.00243 0.00000 0.11217 0.11142 -1.53654 D87 -1.04997 0.00159 0.00000 -0.05581 -0.05586 -1.10584 D88 2.51611 0.00256 0.00000 0.11969 0.11954 2.63565 D89 3.09141 0.00195 0.00000 -0.03796 -0.03824 3.05317 D90 0.37432 0.00292 0.00000 0.13754 0.13716 0.51147 Item Value Threshold Converged? Maximum Force 0.036839 0.000450 NO RMS Force 0.003924 0.000300 NO Maximum Displacement 0.430404 0.001800 NO RMS Displacement 0.119168 0.001200 NO Predicted change in Energy=-2.940536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096574 -0.948054 0.943886 2 6 0 -0.614070 0.286633 0.624344 3 6 0 -1.335205 1.294674 -0.209866 4 6 0 -2.652691 0.738239 -0.775773 5 6 0 -2.550692 -0.756061 -1.115673 6 6 0 -2.180305 -1.585936 0.128540 7 1 0 -3.465021 0.885997 -0.037583 8 1 0 -3.517753 -1.109182 -1.520084 9 1 0 -1.860013 -2.604376 -0.170940 10 6 0 0.723655 0.412624 1.033881 11 6 0 1.676015 1.527690 0.794033 12 6 0 2.265657 1.152562 -0.606867 13 6 0 2.723170 -0.315744 -0.750208 14 6 0 1.712402 -1.400655 -0.237935 15 6 0 1.292729 -0.886698 1.100845 16 1 0 1.198946 2.519703 0.758118 17 1 0 1.488478 1.356647 -1.368288 18 1 0 2.956819 -0.519332 -1.809008 19 1 0 0.873994 -1.532638 -0.942673 20 1 0 -3.085413 -1.725613 0.756266 21 1 0 -1.801970 -0.914004 -1.913835 22 1 0 -2.942384 1.313549 -1.673707 23 1 0 -0.673543 1.624587 -1.036397 24 1 0 2.234628 -2.370849 -0.173210 25 1 0 3.667439 -0.447064 -0.187803 26 1 0 3.114008 1.820901 -0.831035 27 1 0 2.474850 1.576003 1.554914 28 1 0 -1.541649 2.199802 0.396405 29 1 0 1.912925 -1.184598 1.932850 30 1 0 -0.876353 -1.445784 1.882173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363587 0.000000 3 C 2.533361 1.494017 0.000000 4 C 2.867457 2.514011 1.538063 0.000000 5 C 2.528458 2.804527 2.550178 1.535862 0.000000 6 C 1.498718 2.491069 3.021031 2.538251 1.540761 7 H 3.152232 2.987525 2.175503 1.107536 2.166711 8 H 3.458210 3.870174 3.501244 2.171474 1.106097 9 H 2.137540 3.246965 3.934404 3.488157 2.187653 10 C 2.274375 1.404672 2.561996 3.844553 4.087512 11 C 3.720083 2.610270 3.182697 4.671747 5.169869 12 C 4.256997 3.249391 3.625468 4.938658 5.205664 13 C 4.226135 3.659156 4.399526 5.478268 5.304815 14 C 3.080892 3.000490 4.068599 4.890621 4.399988 15 C 2.395239 2.289026 3.658194 4.661379 4.438682 16 H 4.162843 2.879501 2.976510 4.512376 5.319916 17 H 4.164168 3.088077 3.052699 4.228804 4.565330 18 H 4.918559 4.395683 4.926393 5.840861 5.556026 19 H 2.789979 2.824823 3.662139 4.197886 3.515888 20 H 2.143660 3.189682 3.621984 2.933421 2.174882 21 H 2.943690 3.048768 2.828363 2.179179 1.105709 22 H 3.920926 3.428796 2.173985 1.105075 2.179017 23 H 3.273982 2.133476 1.108960 2.184162 3.032731 24 H 3.790667 3.976604 5.116748 5.823693 5.137612 25 H 4.922148 4.419187 5.297225 6.457143 6.294567 26 H 5.342889 4.286103 4.523082 5.867711 6.229813 27 H 4.415801 3.474171 4.208339 5.694350 6.150336 28 H 3.225961 2.138358 1.108801 2.178206 3.470112 29 H 3.176648 3.203500 4.613932 5.646131 5.422270 30 H 1.084719 2.156895 3.478115 3.871694 3.502315 6 7 8 9 10 6 C 0.000000 7 H 2.790797 0.000000 8 H 2.175781 2.486229 0.000000 9 H 1.108826 3.844027 2.608429 0.000000 10 C 3.639625 4.349382 5.179592 4.150810 0.000000 11 C 5.000875 5.247247 6.267652 5.523462 1.485896 12 C 5.273213 5.765051 6.276726 5.596943 2.370091 13 C 5.140978 6.343952 6.338089 5.155478 2.776968 14 C 3.914307 5.663447 5.392901 3.770355 2.425514 15 C 3.673727 5.203330 5.482655 3.808889 1.420059 16 H 5.354622 5.005469 6.372304 6.039583 2.177551 17 H 4.935510 5.150674 5.582625 5.323132 2.691941 18 H 5.593011 6.808298 6.507802 5.498413 3.733307 19 H 3.237140 5.049360 4.449737 3.036278 2.777303 20 H 1.110302 2.755868 2.397640 1.770181 4.377000 21 H 2.183100 3.086432 1.771171 2.428665 4.102165 22 H 3.497981 1.769987 2.494850 4.333587 4.645702 23 H 3.732944 3.055404 3.974541 4.476702 2.776161 24 H 4.494304 6.565930 6.041172 4.101295 3.389370 25 H 5.966005 7.257521 7.337599 5.933549 3.301127 26 H 6.368443 6.692327 7.282886 6.690268 3.342895 27 H 5.805417 6.188232 7.251009 6.264597 2.166012 28 H 3.848564 2.369343 4.304334 4.848027 2.954993 29 H 4.491229 6.090342 6.435892 4.547171 2.184863 30 H 2.189786 3.977923 4.320376 2.554446 2.594861 11 12 13 14 15 11 C 0.000000 12 C 1.565542 0.000000 13 C 2.622873 1.544599 0.000000 14 C 3.105075 2.638393 1.568792 0.000000 15 C 2.463800 2.832216 2.408017 1.494192 0.000000 16 H 1.101351 2.206837 3.555005 4.077372 3.424883 17 H 2.177168 1.106987 2.168728 2.988403 3.341785 18 H 3.550575 2.172113 1.103221 2.189423 3.372150 19 H 3.609016 3.042991 2.222010 1.103178 2.183699 20 H 5.766854 6.227036 6.164157 4.910505 4.471089 21 H 5.038929 4.745993 4.710503 3.923810 4.320440 22 H 5.240726 5.318624 5.967072 5.576323 5.520453 23 H 2.979981 3.007691 3.922302 3.934764 3.839346 24 H 4.055393 3.550133 2.189761 1.103714 2.170966 25 H 2.971435 2.167812 1.106883 2.175780 2.737360 26 H 2.189668 1.103008 2.173600 3.562961 3.792138 27 H 1.104269 2.212772 2.992316 3.557546 2.769203 28 H 3.311073 4.074168 5.082457 4.894336 4.249284 29 H 2.951192 3.469423 2.934315 2.190707 1.079639 30 H 4.066962 4.776918 4.600324 3.346423 2.372333 16 17 18 19 20 16 H 0.000000 17 H 2.440928 0.000000 18 H 4.349251 2.422717 0.000000 19 H 4.406785 2.984411 2.472951 0.000000 20 H 6.031454 5.910544 6.674152 4.312833 0.000000 21 H 5.285373 4.034913 4.776277 2.913186 3.071705 22 H 4.951686 4.441585 6.178863 4.816631 3.893807 23 H 2.743671 2.203697 4.286356 3.517347 4.500511 24 H 5.085027 3.984868 2.574006 1.773695 5.439033 25 H 3.973654 3.065092 1.771584 3.090572 6.937360 26 H 2.584801 1.773843 2.541225 4.034396 7.316427 27 H 1.775777 3.092920 3.992329 4.297014 6.515753 28 H 2.782810 3.606483 5.700328 4.643228 4.233390 29 H 3.951152 4.187552 3.941293 3.077197 5.163374 30 H 4.614700 4.900157 5.401512 3.324306 2.495179 21 22 23 24 25 21 H 0.000000 22 H 2.514000 0.000000 23 H 2.913364 2.377088 0.000000 24 H 4.631014 6.528991 5.016578 0.000000 25 H 5.754273 6.999817 4.884258 2.398773 0.000000 26 H 5.728787 6.135747 3.798191 4.333221 2.421507 27 H 6.043471 6.311838 4.077944 4.315294 2.924403 28 H 3.885970 2.651955 1.771271 5.956137 5.872120 29 H 5.354499 6.543854 4.837124 2.438478 2.849464 30 H 3.943252 4.952443 4.241033 3.841685 5.091982 26 27 28 29 30 26 H 0.000000 27 H 2.482187 0.000000 28 H 4.829629 4.226527 0.000000 29 H 4.256135 2.842449 5.074338 0.000000 30 H 5.827153 4.524252 3.992546 2.801938 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.115775 -0.893555 -0.922805 2 6 0 0.514205 0.310309 -0.703268 3 6 0 1.174633 1.490946 -0.069218 4 6 0 2.594148 1.161977 0.423120 5 6 0 2.706226 -0.278479 0.944077 6 6 0 2.335556 -1.296918 -0.151062 7 1 0 3.315907 1.303663 -0.404905 8 1 0 3.740435 -0.466843 1.288144 9 1 0 2.169810 -2.297943 0.296121 10 6 0 -0.858979 0.232849 -0.988696 11 6 0 -1.917207 1.256225 -0.786847 12 6 0 -2.334071 1.000158 0.700290 13 6 0 -2.593520 -0.479495 1.059594 14 6 0 -1.504583 -1.501522 0.579192 15 6 0 -1.267526 -1.119643 -0.845793 16 1 0 -1.564481 2.291635 -0.915245 17 1 0 -1.525569 1.385445 1.350905 18 1 0 -2.708810 -0.570614 2.152984 19 1 0 -0.599058 -1.447854 1.207003 20 1 0 3.193863 -1.414003 -0.845590 21 1 0 2.053746 -0.415428 1.826180 22 1 0 2.886696 1.876212 1.213990 23 1 0 0.550645 1.848109 0.775096 24 1 0 -1.907106 -2.524153 0.681093 25 1 0 -3.559131 -0.786224 0.613836 26 1 0 -3.235855 1.592886 0.928517 27 1 0 -2.778122 1.117327 -1.464300 28 1 0 1.215482 2.328326 -0.794866 29 1 0 -1.915322 -1.588912 -1.570890 30 1 0 0.878914 -1.528755 -1.769583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6520771 0.6940763 0.6169017 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 418.0008308992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.017678 0.003049 0.005776 Ang= -2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.893866219949E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019674899 -0.018516643 0.004358566 2 6 0.001722210 0.019319199 -0.008466300 3 6 -0.002625630 -0.000282281 -0.003186440 4 6 -0.000584293 0.000264660 0.000039650 5 6 -0.000767505 -0.000817290 0.001055898 6 6 -0.002640992 0.001736918 0.000173552 7 1 0.000175578 0.000252881 0.000122439 8 1 0.000508146 -0.000335618 -0.000627433 9 1 0.000028131 0.000350709 -0.000440235 10 6 0.007374871 -0.000492857 -0.002153064 11 6 0.000606508 -0.002366698 0.003667701 12 6 -0.000628292 0.000025312 -0.000187914 13 6 0.000590482 -0.001051939 0.001911611 14 6 -0.003418554 -0.000626733 -0.001217678 15 6 0.014566360 0.004856512 0.004822430 16 1 -0.000206778 0.000095077 0.000577081 17 1 0.000023213 0.000394046 -0.000533216 18 1 -0.000554190 -0.000384401 -0.000230487 19 1 0.000562638 0.001569798 -0.000848695 20 1 0.000142041 -0.000454292 0.000340544 21 1 0.000589522 0.000381409 0.000661318 22 1 -0.000309514 -0.000261408 -0.000103276 23 1 -0.000401220 0.000318189 -0.000787692 24 1 -0.001734171 -0.000905732 0.000181522 25 1 0.000399934 0.000103841 -0.000273821 26 1 0.000225665 0.000269607 0.000425837 27 1 0.000122986 -0.000157632 -0.000127757 28 1 0.000591135 -0.000120555 0.000221869 29 1 0.000937806 0.000686044 0.001664648 30 1 0.004378814 -0.003850123 -0.001040656 ------------------------------------------------------------------- Cartesian Forces: Max 0.019674899 RMS 0.004263572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025953175 RMS 0.002990247 Search for a saddle point. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02272 0.00094 0.00109 0.00254 0.00318 Eigenvalues --- 0.00361 0.00637 0.01225 0.01385 0.01698 Eigenvalues --- 0.02309 0.02701 0.02889 0.03050 0.03065 Eigenvalues --- 0.03113 0.03131 0.03305 0.03356 0.03388 Eigenvalues --- 0.03435 0.03572 0.03971 0.04458 0.04469 Eigenvalues --- 0.04617 0.05749 0.05880 0.05992 0.06632 Eigenvalues --- 0.06643 0.06719 0.06837 0.06862 0.07117 Eigenvalues --- 0.07185 0.07270 0.07301 0.07569 0.07762 Eigenvalues --- 0.08359 0.08922 0.09483 0.09533 0.09724 Eigenvalues --- 0.11980 0.12319 0.12711 0.13294 0.14878 Eigenvalues --- 0.16073 0.16440 0.23989 0.24352 0.24426 Eigenvalues --- 0.24515 0.25008 0.25287 0.25337 0.25401 Eigenvalues --- 0.25419 0.25433 0.25440 0.25461 0.25563 Eigenvalues --- 0.26066 0.26312 0.26827 0.27072 0.27435 Eigenvalues --- 0.27685 0.30448 0.31385 0.34276 0.34390 Eigenvalues --- 0.34749 0.35522 0.35929 0.37271 0.40182 Eigenvalues --- 0.42893 0.44067 0.46653 0.71551 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D14 D16 1 -0.33751 -0.25886 -0.25114 0.22176 0.20749 D17 D15 D8 D57 D56 1 0.20171 0.19989 0.19352 -0.19314 -0.18756 RFO step: Lambda0=3.250005544D-03 Lambda=-6.48336633D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10996911 RMS(Int)= 0.00459315 Iteration 2 RMS(Cart)= 0.00734117 RMS(Int)= 0.00080747 Iteration 3 RMS(Cart)= 0.00001736 RMS(Int)= 0.00080738 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00080738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57681 0.02595 0.00000 0.12474 0.12378 2.70059 R2 2.83217 0.00020 0.00000 -0.00975 -0.01004 2.82213 R3 2.04982 0.00176 0.00000 -0.00693 -0.00693 2.04289 R4 2.82328 0.00370 0.00000 -0.00185 -0.00167 2.82161 R5 2.65445 0.02039 0.00000 -0.00603 -0.00603 2.64842 R6 2.90652 0.00122 0.00000 -0.00086 0.00005 2.90657 R7 2.09563 0.00044 0.00000 -0.00258 -0.00258 2.09305 R8 2.09533 -0.00009 0.00000 0.00259 0.00259 2.09792 R9 2.90236 -0.00032 0.00000 -0.00070 -0.00126 2.90109 R10 2.09294 -0.00001 0.00000 -0.00027 -0.00027 2.09267 R11 2.08829 0.00003 0.00000 -0.00045 -0.00045 2.08784 R12 2.91162 -0.00078 0.00000 -0.00560 -0.00494 2.90668 R13 2.09022 -0.00011 0.00000 -0.00261 -0.00261 2.08761 R14 2.08949 -0.00013 0.00000 0.00320 0.00320 2.09269 R15 2.09538 -0.00020 0.00000 0.00721 0.00721 2.10259 R16 2.09817 0.00013 0.00000 -0.00331 -0.00331 2.09485 R17 2.80794 -0.00105 0.00000 -0.00363 -0.00347 2.80447 R18 2.68352 0.00092 0.00000 0.01170 0.01180 2.69532 R19 2.95845 -0.00033 0.00000 -0.00379 -0.00377 2.95468 R20 2.08125 0.00016 0.00000 0.00424 0.00424 2.08549 R21 2.08677 -0.00001 0.00000 0.00142 0.00142 2.08818 R22 2.91887 -0.00017 0.00000 0.00319 0.00307 2.92194 R23 2.09190 0.00042 0.00000 0.00027 0.00027 2.09217 R24 2.08438 0.00025 0.00000 0.00172 0.00172 2.08610 R25 2.96459 -0.00176 0.00000 -0.01011 -0.01027 2.95432 R26 2.08479 0.00017 0.00000 0.00225 0.00225 2.08704 R27 2.09170 0.00019 0.00000 -0.00192 -0.00192 2.08978 R28 2.82361 0.00012 0.00000 -0.00803 -0.00803 2.81559 R29 2.08470 -0.00007 0.00000 0.00564 0.00564 2.09034 R30 2.08572 -0.00001 0.00000 -0.00162 -0.00162 2.08410 R31 2.04022 0.00163 0.00000 0.00342 0.00342 2.04365 A1 2.11037 -0.00004 0.00000 -0.02330 -0.02657 2.08380 A2 2.14879 0.00075 0.00000 0.00939 0.01059 2.15938 A3 2.00655 -0.00040 0.00000 0.01927 0.02092 2.02747 A4 2.17851 -0.00805 0.00000 -0.03301 -0.03699 2.14151 A5 1.92824 0.00982 0.00000 -0.03358 -0.03416 1.89408 A6 2.16754 -0.00166 0.00000 0.07968 0.07939 2.24693 A7 1.95498 0.00319 0.00000 0.00153 0.00100 1.95599 A8 1.90593 -0.00100 0.00000 0.02047 0.01970 1.92563 A9 1.91277 -0.00085 0.00000 -0.02131 -0.02034 1.89243 A10 1.92248 -0.00045 0.00000 0.00351 0.00445 1.92694 A11 1.91454 -0.00144 0.00000 -0.00336 -0.00433 1.91022 A12 1.85018 0.00039 0.00000 -0.00106 -0.00099 1.84919 A13 1.95684 0.00218 0.00000 -0.00264 -0.00328 1.95356 A14 1.91216 -0.00010 0.00000 -0.00408 -0.00339 1.90877 A15 1.91259 -0.00116 0.00000 0.00408 0.00377 1.91636 A16 1.90288 -0.00106 0.00000 0.00568 0.00503 1.90791 A17 1.92208 -0.00027 0.00000 -0.00387 -0.00283 1.91925 A18 1.85444 0.00031 0.00000 0.00101 0.00091 1.85535 A19 1.94045 0.00144 0.00000 0.01240 0.01082 1.95127 A20 1.91077 0.00005 0.00000 0.00844 0.00943 1.92020 A21 1.92165 -0.00083 0.00000 -0.01395 -0.01417 1.90748 A22 1.91078 -0.00101 0.00000 0.00651 0.00629 1.91707 A23 1.92112 0.00003 0.00000 -0.01380 -0.01283 1.90829 A24 1.85719 0.00025 0.00000 0.00006 -0.00011 1.85709 A25 1.96482 0.00167 0.00000 0.00663 0.00484 1.96966 A26 1.90603 -0.00045 0.00000 -0.01489 -0.01381 1.89221 A27 1.91287 -0.00060 0.00000 0.01168 0.01122 1.92409 A28 1.92415 -0.00119 0.00000 -0.02060 -0.02096 1.90318 A29 1.90535 0.00027 0.00000 0.01746 0.01847 1.92382 A30 1.84692 0.00020 0.00000 -0.00053 -0.00055 1.84637 A31 2.25317 -0.00352 0.00000 -0.00299 -0.00348 2.24968 A32 1.88948 0.00917 0.00000 -0.00111 -0.00160 1.88788 A33 2.02350 -0.00483 0.00000 -0.02154 -0.02205 2.00144 A34 1.77831 0.00121 0.00000 0.03538 0.03540 1.81370 A35 1.98621 -0.00137 0.00000 -0.01889 -0.01892 1.96729 A36 1.96629 0.00048 0.00000 -0.00219 -0.00241 1.96388 A37 1.92815 0.00007 0.00000 -0.00318 -0.00308 1.92507 A38 1.93328 -0.00051 0.00000 -0.00559 -0.00568 1.92759 A39 1.87174 0.00013 0.00000 -0.00445 -0.00457 1.86717 A40 2.00687 -0.00104 0.00000 -0.00560 -0.00580 2.00107 A41 1.88272 -0.00018 0.00000 0.00501 0.00506 1.88779 A42 1.90324 0.00063 0.00000 -0.00143 -0.00136 1.90188 A43 1.89587 0.00115 0.00000 0.00439 0.00440 1.90027 A44 1.90638 -0.00032 0.00000 0.00105 0.00115 1.90753 A45 1.86343 -0.00020 0.00000 -0.00327 -0.00329 1.86014 A46 2.02223 0.00033 0.00000 -0.01745 -0.01812 2.00411 A47 1.90416 0.00007 0.00000 -0.00046 -0.00043 1.90372 A48 1.89475 -0.00013 0.00000 0.00700 0.00729 1.90204 A49 1.89888 0.00004 0.00000 -0.00320 -0.00310 1.89577 A50 1.87725 -0.00041 0.00000 0.01391 0.01414 1.89139 A51 1.85988 0.00008 0.00000 0.00184 0.00175 1.86162 A52 1.80870 -0.00128 0.00000 -0.00195 -0.00244 1.80626 A53 1.94314 0.00054 0.00000 -0.01347 -0.01353 1.92961 A54 1.89884 0.00022 0.00000 0.02565 0.02583 1.92467 A55 1.98239 0.00077 0.00000 -0.00918 -0.00916 1.97324 A56 1.96352 -0.00002 0.00000 0.00651 0.00643 1.96995 A57 1.86700 -0.00023 0.00000 -0.00589 -0.00582 1.86117 A58 1.96604 0.00017 0.00000 -0.00512 -0.00561 1.96042 A59 2.11649 0.00014 0.00000 -0.00859 -0.00964 2.10685 A60 2.01997 0.00175 0.00000 0.04930 0.04903 2.06900 D1 0.36079 -0.00124 0.00000 0.17132 0.16951 0.53030 D2 -2.64252 -0.00213 0.00000 0.06358 0.06736 -2.57517 D3 -2.57088 -0.00303 0.00000 0.13737 0.13574 -2.43514 D4 0.70900 -0.00392 0.00000 0.02963 0.03358 0.74258 D5 0.08818 -0.00019 0.00000 -0.13890 -0.13774 -0.04956 D6 2.23143 -0.00090 0.00000 -0.17146 -0.17088 2.06055 D7 -2.03592 -0.00124 0.00000 -0.17394 -0.17316 -2.20907 D8 3.03603 0.00159 0.00000 -0.10820 -0.10711 2.92892 D9 -1.10391 0.00088 0.00000 -0.14075 -0.14026 -1.24417 D10 0.91193 0.00053 0.00000 -0.14324 -0.14253 0.76940 D11 -0.08341 0.00076 0.00000 -0.09424 -0.09329 -0.17670 D12 -2.21783 -0.00009 0.00000 -0.11401 -0.11375 -2.33159 D13 2.04571 0.00049 0.00000 -0.11238 -0.11202 1.93368 D14 2.90143 0.00253 0.00000 0.01758 0.01954 2.92097 D15 0.76701 0.00168 0.00000 -0.00220 -0.00092 0.76608 D16 -1.25264 0.00226 0.00000 -0.00056 0.00081 -1.25183 D17 3.04261 0.00037 0.00000 -0.08619 -0.08534 2.95727 D18 0.43344 -0.00070 0.00000 -0.02596 -0.02482 0.40862 D19 0.03825 0.00010 0.00000 -0.18246 -0.18360 -0.14535 D20 -2.57091 -0.00096 0.00000 -0.12223 -0.12308 -2.69399 D21 -0.60573 0.00046 0.00000 0.00517 0.00659 -0.59914 D22 1.50941 0.00049 0.00000 0.00781 0.00845 1.51786 D23 -2.74558 0.00014 0.00000 0.00902 0.00976 -2.73582 D24 1.51923 0.00103 0.00000 0.03480 0.03579 1.55502 D25 -2.64881 0.00106 0.00000 0.03744 0.03765 -2.61116 D26 -0.62062 0.00071 0.00000 0.03865 0.03896 -0.58166 D27 -2.73384 0.00039 0.00000 0.03359 0.03462 -2.69922 D28 -0.61869 0.00042 0.00000 0.03623 0.03648 -0.58221 D29 1.40950 0.00008 0.00000 0.03744 0.03780 1.44729 D30 1.03068 0.00118 0.00000 0.02724 0.02771 1.05839 D31 -3.13908 0.00087 0.00000 0.04903 0.04931 -3.08977 D32 -1.10315 0.00073 0.00000 0.04596 0.04642 -1.05672 D33 -1.08980 0.00061 0.00000 0.03021 0.03068 -1.05912 D34 1.02363 0.00031 0.00000 0.05199 0.05228 1.07591 D35 3.05956 0.00017 0.00000 0.04893 0.04940 3.10896 D36 -3.11804 0.00101 0.00000 0.02789 0.02827 -3.08977 D37 -1.00462 0.00070 0.00000 0.04968 0.04988 -0.95474 D38 1.03131 0.00056 0.00000 0.04661 0.04699 1.07830 D39 -0.75816 -0.00023 0.00000 0.04349 0.04462 -0.71354 D40 -2.89121 0.00006 0.00000 0.07296 0.07383 -2.81738 D41 1.37021 0.00032 0.00000 0.07514 0.07592 1.44613 D42 -2.87157 -0.00054 0.00000 0.02057 0.02122 -2.85035 D43 1.27856 -0.00026 0.00000 0.05004 0.05043 1.32899 D44 -0.74321 0.00000 0.00000 0.05222 0.05252 -0.69069 D45 1.37598 -0.00028 0.00000 0.02468 0.02513 1.40111 D46 -0.75707 0.00001 0.00000 0.05415 0.05434 -0.70274 D47 -2.77884 0.00027 0.00000 0.05633 0.05643 -2.72241 D48 -1.50013 -0.00211 0.00000 0.01786 0.01789 -1.48224 D49 0.57538 -0.00194 0.00000 0.02686 0.02664 0.60202 D50 2.71094 -0.00245 0.00000 0.00457 0.00447 2.71542 D51 1.07570 0.00245 0.00000 -0.04064 -0.04036 1.03534 D52 -3.13198 0.00263 0.00000 -0.03165 -0.03161 3.11960 D53 -0.99642 0.00212 0.00000 -0.05394 -0.05378 -1.05019 D54 1.40432 -0.00347 0.00000 -0.03782 -0.03727 1.36705 D55 -2.37449 0.00037 0.00000 0.03562 0.03531 -2.33918 D56 -1.28381 -0.00410 0.00000 0.00809 0.00832 -1.27548 D57 1.22057 -0.00027 0.00000 0.08152 0.08091 1.30148 D58 -0.83462 -0.00166 0.00000 0.02041 0.02057 -0.81406 D59 1.28358 -0.00099 0.00000 0.02607 0.02613 1.30971 D60 -2.98211 -0.00099 0.00000 0.02416 0.02424 -2.95787 D61 -2.95091 -0.00078 0.00000 0.02399 0.02404 -2.92686 D62 -0.83270 -0.00011 0.00000 0.02965 0.02960 -0.80310 D63 1.18479 -0.00011 0.00000 0.02774 0.02771 1.21251 D64 1.26083 -0.00066 0.00000 0.03508 0.03518 1.29602 D65 -2.90415 0.00000 0.00000 0.04074 0.04074 -2.86341 D66 -0.88665 0.00001 0.00000 0.03883 0.03885 -0.84780 D67 0.82503 -0.00083 0.00000 0.00392 0.00385 0.82888 D68 2.97442 -0.00048 0.00000 -0.01344 -0.01353 2.96089 D69 -1.28848 -0.00042 0.00000 -0.00767 -0.00767 -1.29615 D70 -1.28601 -0.00077 0.00000 -0.00205 -0.00205 -1.28806 D71 0.86338 -0.00042 0.00000 -0.01942 -0.01943 0.84396 D72 2.88367 -0.00036 0.00000 -0.01365 -0.01357 2.87010 D73 2.97084 -0.00099 0.00000 -0.00116 -0.00119 2.96964 D74 -1.16296 -0.00064 0.00000 -0.01853 -0.01857 -1.18153 D75 0.85733 -0.00058 0.00000 -0.01276 -0.01271 0.84462 D76 -0.82071 -0.00012 0.00000 -0.05085 -0.05082 -0.87153 D77 1.31656 0.00030 0.00000 -0.07028 -0.07026 1.24630 D78 -2.91339 0.00047 0.00000 -0.06954 -0.06958 -2.98298 D79 -2.97287 -0.00048 0.00000 -0.03500 -0.03497 -3.00784 D80 -0.83560 -0.00006 0.00000 -0.05444 -0.05441 -0.89001 D81 1.21763 0.00011 0.00000 -0.05370 -0.05374 1.16390 D82 1.30215 -0.00038 0.00000 -0.04282 -0.04287 1.25928 D83 -2.84376 0.00004 0.00000 -0.06226 -0.06232 -2.90608 D84 -0.79053 0.00021 0.00000 -0.06152 -0.06164 -0.85217 D85 1.00516 0.00386 0.00000 0.05987 0.06003 1.06519 D86 -1.53654 0.00083 0.00000 0.01183 0.01134 -1.52520 D87 -1.10584 0.00362 0.00000 0.08257 0.08285 -1.02299 D88 2.63565 0.00059 0.00000 0.03454 0.03416 2.66981 D89 3.05317 0.00336 0.00000 0.09234 0.09257 -3.13744 D90 0.51147 0.00033 0.00000 0.04430 0.04388 0.55535 Item Value Threshold Converged? Maximum Force 0.025953 0.000450 NO RMS Force 0.002990 0.000300 NO Maximum Displacement 0.436700 0.001800 NO RMS Displacement 0.109808 0.001200 NO Predicted change in Energy=-2.394024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083310 -0.935338 0.937074 2 6 0 -0.603910 0.365298 0.589485 3 6 0 -1.433006 1.357730 -0.156921 4 6 0 -2.726149 0.732869 -0.707419 5 6 0 -2.522281 -0.729254 -1.128671 6 6 0 -2.082196 -1.608444 0.054227 7 1 0 -3.517020 0.784354 0.066010 8 1 0 -3.453662 -1.129797 -1.567404 9 1 0 -1.628921 -2.545493 -0.338782 10 6 0 0.724463 0.480235 1.021187 11 6 0 1.715912 1.540759 0.713356 12 6 0 2.336638 1.091155 -0.649448 13 6 0 2.741997 -0.399638 -0.712950 14 6 0 1.657105 -1.397633 -0.192278 15 6 0 1.271464 -0.832403 1.131252 16 1 0 1.255408 2.538712 0.613609 17 1 0 1.598835 1.296121 -1.449054 18 1 0 2.990578 -0.661949 -1.756564 19 1 0 0.810467 -1.455935 -0.901786 20 1 0 -2.964764 -1.925203 0.645510 21 1 0 -1.755326 -0.776701 -1.926085 22 1 0 -3.092245 1.325079 -1.565280 23 1 0 -0.843762 1.811794 -0.977520 24 1 0 2.077460 -2.414531 -0.118024 25 1 0 3.664145 -0.547150 -0.120648 26 1 0 3.218669 1.718525 -0.866381 27 1 0 2.501070 1.623459 1.486501 28 1 0 -1.688746 2.190058 0.531782 29 1 0 1.842644 -1.121471 2.002876 30 1 0 -0.889479 -1.412187 1.887714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429090 0.000000 3 C 2.564620 1.493133 0.000000 4 C 2.861152 2.514154 1.538089 0.000000 5 C 2.525947 2.798259 2.546825 1.535193 0.000000 6 C 1.493406 2.523389 3.043718 2.544902 1.538148 7 H 3.104680 2.989288 2.172917 1.107393 2.169741 8 H 3.453808 3.874090 3.501471 2.176780 1.104713 9 H 2.125581 3.222582 3.912366 3.476702 2.172727 10 C 2.297601 1.401482 2.610098 3.867639 4.077512 11 C 3.743896 2.603579 3.272089 4.733201 5.148621 12 C 4.280160 3.272406 3.811019 5.075780 5.210819 13 C 4.200301 3.671043 4.563788 5.584194 5.290944 14 C 2.999838 2.971745 4.140297 4.900747 4.334839 15 C 2.365008 2.290202 3.710826 4.670299 4.417057 16 H 4.200387 2.860309 3.035787 4.567163 5.290186 17 H 4.226928 3.142317 3.296281 4.424111 4.603084 18 H 4.891522 4.413562 5.119185 5.977223 5.548909 19 H 2.690505 2.746132 3.674875 4.163688 3.418589 20 H 2.145859 3.289859 3.710502 2.992106 2.184904 21 H 2.945242 2.992995 2.790990 2.169434 1.107403 22 H 3.925185 3.428703 2.176606 1.104837 2.176182 23 H 3.357051 2.146016 1.107595 2.186417 3.049131 24 H 3.645780 3.926546 5.153139 5.773056 5.001918 25 H 4.879323 4.421893 5.441584 6.543593 6.270657 26 H 5.366793 4.308466 4.719279 6.028072 6.246513 27 H 4.438141 3.468213 4.271815 5.738489 6.132571 28 H 3.209193 2.123664 1.110173 2.176057 3.460385 29 H 3.119581 3.192770 4.641233 5.626557 5.386371 30 H 1.081052 2.219550 3.485455 3.835275 3.497288 6 7 8 9 10 6 C 0.000000 7 H 2.790043 0.000000 8 H 2.177087 2.517147 0.000000 9 H 1.112643 3.849241 2.615987 0.000000 10 C 3.629728 4.358329 5.172015 4.067304 0.000000 11 C 4.977706 5.326798 6.249659 5.384455 1.484063 12 C 5.225810 5.905194 6.269198 5.389562 2.400698 13 C 5.032157 6.417469 6.296778 4.883607 2.802115 14 C 3.753342 5.621329 5.299306 3.483821 2.422541 15 C 3.606835 5.165096 5.449587 3.675311 1.426304 16 H 5.352701 5.114069 6.355321 5.922460 2.164566 17 H 4.924057 5.359971 5.605962 5.138979 2.744501 18 H 5.468808 6.911035 6.463969 5.186291 3.762414 19 H 3.050364 4.968166 4.328073 2.730335 2.730197 20 H 1.108548 2.825333 2.401808 1.771459 4.420143 21 H 2.172620 3.083651 1.771349 2.379945 4.051624 22 H 3.499794 1.770290 2.481338 4.315894 4.687306 23 H 3.781038 3.048097 3.976494 4.473300 2.868311 24 H 4.240541 6.447088 5.860423 3.715259 3.392355 25 H 5.846141 7.305948 7.286684 5.661935 3.316781 26 H 6.325774 6.863784 7.288647 6.477603 3.364125 27 H 5.788171 6.240136 7.236407 6.145619 2.163286 28 H 3.848568 2.352771 4.306152 4.815278 2.997765 29 H 4.408939 6.009127 6.387317 4.423004 2.186208 30 H 2.196080 3.879094 4.311916 2.605464 2.633807 11 12 13 14 15 11 C 0.000000 12 C 1.563547 0.000000 13 C 2.617697 1.546225 0.000000 14 C 3.075350 2.620082 1.563356 0.000000 15 C 2.450320 2.829410 2.398089 1.489945 0.000000 16 H 1.103595 2.204493 3.550155 4.038022 3.410663 17 H 2.179351 1.107129 2.173538 2.973077 3.360917 18 H 3.546435 2.174101 1.104414 2.183202 3.365099 19 H 3.522597 2.980023 2.209576 1.106163 2.175903 20 H 5.824622 6.235398 6.061343 4.726721 4.401794 21 H 4.938295 4.675773 4.673305 3.877670 4.302542 22 H 5.325136 5.510557 6.143247 5.643989 5.564887 23 H 3.079683 3.277483 4.221148 4.143834 3.989095 24 H 4.057861 3.555196 2.203484 1.102858 2.171048 25 H 2.974986 2.173924 1.105865 2.180977 2.715427 26 H 2.187567 1.103917 2.176551 3.550118 3.780129 27 H 1.105018 2.207410 2.998091 3.557748 2.769366 28 H 3.470772 4.336659 5.280849 4.958882 4.272877 29 H 2.960809 3.489207 2.950523 2.220223 1.081451 30 H 4.109388 4.807467 4.579992 3.288111 2.361792 16 17 18 19 20 16 H 0.000000 17 H 2.432397 0.000000 18 H 4.344279 2.421889 0.000000 19 H 4.295532 2.914590 2.472639 0.000000 20 H 6.143077 5.965783 6.544606 4.106910 0.000000 21 H 5.148448 3.971718 4.750317 2.844967 3.065110 22 H 5.012239 4.692609 6.402000 4.837915 3.932960 23 H 2.732510 2.540579 4.629090 3.663367 4.593259 24 H 5.074019 3.971103 2.567127 1.771570 5.123129 25 H 3.982925 3.070475 1.772877 3.095084 6.813844 26 H 2.591808 1.772512 2.551687 3.984707 7.334672 27 H 1.775190 3.088472 3.997521 4.247907 6.570815 28 H 2.965855 3.940942 5.938564 4.646983 4.310050 29 H 3.958768 4.221376 3.957563 3.100696 5.059605 30 H 4.672631 4.965950 5.375730 3.266963 2.472461 21 22 23 24 25 21 H 0.000000 22 H 2.516944 0.000000 23 H 2.903624 2.374454 0.000000 24 H 4.543327 6.542559 5.209040 0.000000 25 H 5.716901 7.158282 5.159464 2.450446 0.000000 26 H 5.664782 6.361674 4.065021 4.352534 2.426489 27 H 5.960152 6.378680 4.158697 4.365697 2.940615 28 H 3.853207 2.667521 1.770615 5.984046 6.047431 29 H 5.338632 6.562810 4.970270 2.495067 2.856058 30 H 3.962146 4.926253 4.313434 3.718926 5.051465 26 27 28 29 30 26 H 0.000000 27 H 2.461714 0.000000 28 H 5.124444 4.334407 0.000000 29 H 4.265168 2.869636 5.059749 0.000000 30 H 5.853485 4.568582 3.931100 2.749959 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092150 -0.867573 -0.952181 2 6 0 0.508901 0.403748 -0.659159 3 6 0 1.288379 1.531921 -0.068327 4 6 0 2.682199 1.085884 0.405000 5 6 0 2.670449 -0.349044 0.950582 6 6 0 2.227578 -1.362842 -0.118051 7 1 0 3.395060 1.150662 -0.439957 8 1 0 3.672670 -0.617687 1.329762 9 1 0 1.910782 -2.304089 0.383618 10 6 0 -0.855850 0.350545 -0.973448 11 6 0 -1.924389 1.329871 -0.654723 12 6 0 -2.376803 0.936199 0.789237 13 6 0 -2.615354 -0.576855 1.000360 14 6 0 -1.478812 -1.502668 0.457014 15 6 0 -1.268238 -1.014293 -0.934777 16 1 0 -1.565280 2.373257 -0.672298 17 1 0 -1.599978 1.278918 1.499745 18 1 0 -2.745805 -0.774620 2.079064 19 1 0 -0.573907 -1.417762 1.087516 20 1 0 3.085626 -1.638997 -0.763318 21 1 0 1.982881 -0.405457 1.816843 22 1 0 3.054686 1.780732 1.179018 23 1 0 0.725786 1.992302 0.767320 24 1 0 -1.793985 -2.558752 0.497593 25 1 0 -3.563408 -0.863550 0.508488 26 1 0 -3.298780 1.489242 1.039709 27 1 0 -2.776334 1.269932 -1.355910 28 1 0 1.395577 2.325186 -0.837562 29 1 0 -1.877155 -1.429945 -1.725972 30 1 0 0.870306 -1.438734 -1.842818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6489786 0.6935033 0.6122450 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4731267544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999637 -0.025871 0.000666 0.007518 Ang= -3.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907937639318E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0021 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 0.008775122 0.023237956 -0.007845721 2 6 -0.007634824 -0.022475532 0.014636729 3 6 0.002224068 -0.001361152 0.000037992 4 6 -0.000681406 -0.000444143 0.000552245 5 6 0.000382238 0.000431398 -0.000492817 6 6 0.000438713 -0.000575028 0.000113860 7 1 -0.000129472 -0.000134750 -0.000018457 8 1 -0.000072597 -0.000027237 -0.000146161 9 1 -0.000777647 -0.000341069 0.000638035 10 6 -0.007484261 0.002285482 -0.014984328 11 6 0.000981689 0.003358723 0.004124133 12 6 -0.000758710 -0.000701224 0.000526824 13 6 0.000156737 0.000284333 -0.000630466 14 6 -0.000183357 -0.002001164 -0.001417774 15 6 -0.000652598 -0.002483014 0.007485713 16 1 0.000599066 0.000210955 0.000243639 17 1 0.000133912 -0.000189560 0.000181768 18 1 0.000056391 -0.000011072 0.000121046 19 1 0.001197694 0.000662785 -0.000678821 20 1 -0.000290713 0.000440049 0.000066088 21 1 0.000014668 0.000115292 -0.000143718 22 1 -0.000154699 0.000087672 -0.000014404 23 1 0.000217254 -0.000601839 -0.000298362 24 1 -0.000143196 -0.000007232 -0.000073628 25 1 0.000171066 0.000036465 -0.000013621 26 1 -0.000032194 -0.000097624 0.000405070 27 1 -0.000045244 -0.000385511 -0.000008992 28 1 0.000432259 0.000816646 -0.000376354 29 1 0.000567334 -0.000748549 -0.001466434 30 1 0.002692706 0.000617943 -0.000523085 ------------------------------------------------------------------- Cartesian Forces: Max 0.023237956 RMS 0.004555721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025633730 RMS 0.002257535 Search for a saddle point. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 -0.00077 0.00099 0.00287 0.00316 Eigenvalues --- 0.00592 0.00724 0.01307 0.01514 0.01546 Eigenvalues --- 0.02309 0.02784 0.02898 0.03050 0.03066 Eigenvalues --- 0.03116 0.03133 0.03306 0.03360 0.03392 Eigenvalues --- 0.03441 0.03569 0.03978 0.04461 0.04473 Eigenvalues --- 0.04613 0.05763 0.05890 0.06003 0.06640 Eigenvalues --- 0.06648 0.06758 0.06858 0.06999 0.07136 Eigenvalues --- 0.07209 0.07276 0.07311 0.07571 0.07798 Eigenvalues --- 0.08397 0.08949 0.09499 0.09540 0.09751 Eigenvalues --- 0.12062 0.12391 0.12809 0.13526 0.15118 Eigenvalues --- 0.16095 0.16498 0.23978 0.24358 0.24439 Eigenvalues --- 0.24533 0.25011 0.25282 0.25330 0.25401 Eigenvalues --- 0.25419 0.25433 0.25440 0.25461 0.25563 Eigenvalues --- 0.26078 0.26299 0.26839 0.27105 0.27435 Eigenvalues --- 0.27726 0.30436 0.31409 0.34320 0.34432 Eigenvalues --- 0.34796 0.35539 0.36051 0.37636 0.40418 Eigenvalues --- 0.42849 0.44074 0.47081 0.72394 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D14 D16 1 0.34933 0.26927 0.25534 -0.22167 -0.20768 D8 D15 D10 D55 D9 1 -0.20113 -0.19992 -0.18543 0.18386 -0.18238 RFO step: Lambda0=2.195779295D-04 Lambda=-5.70618749D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16170305 RMS(Int)= 0.01194833 Iteration 2 RMS(Cart)= 0.02052787 RMS(Int)= 0.00266056 Iteration 3 RMS(Cart)= 0.00035080 RMS(Int)= 0.00265615 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00265615 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00265615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70059 -0.02563 0.00000 -0.11149 -0.11142 2.58917 R2 2.82213 0.00086 0.00000 0.00606 0.00566 2.82779 R3 2.04289 -0.00025 0.00000 0.00333 0.00333 2.04622 R4 2.82161 -0.00113 0.00000 0.00008 0.00016 2.82177 R5 2.64842 -0.00704 0.00000 -0.01712 -0.01712 2.63129 R6 2.90657 -0.00020 0.00000 0.00119 0.00132 2.90789 R7 2.09305 0.00009 0.00000 -0.00482 -0.00482 2.08823 R8 2.09792 0.00028 0.00000 0.00234 0.00234 2.10026 R9 2.90109 -0.00100 0.00000 0.00322 0.00365 2.90475 R10 2.09267 0.00007 0.00000 0.00013 0.00013 2.09280 R11 2.08784 0.00011 0.00000 -0.00045 -0.00045 2.08739 R12 2.90668 -0.00053 0.00000 0.00956 0.00924 2.91592 R13 2.08761 0.00013 0.00000 -0.00222 -0.00222 2.08539 R14 2.09269 0.00011 0.00000 0.00315 0.00315 2.09583 R15 2.10259 -0.00025 0.00000 -0.00163 -0.00163 2.10096 R16 2.09485 0.00014 0.00000 -0.00418 -0.00418 2.09067 R17 2.80447 0.00121 0.00000 -0.00957 -0.00631 2.79816 R18 2.69532 0.00432 0.00000 0.03242 0.03268 2.72800 R19 2.95468 -0.00035 0.00000 0.00115 0.00113 2.95580 R20 2.08549 -0.00008 0.00000 -0.00060 -0.00060 2.08489 R21 2.08818 -0.00007 0.00000 0.00344 0.00344 2.09162 R22 2.92194 0.00033 0.00000 0.01047 0.00931 2.93125 R23 2.09217 -0.00026 0.00000 -0.00558 -0.00558 2.08660 R24 2.08610 -0.00016 0.00000 0.00236 0.00236 2.08846 R25 2.95432 0.00037 0.00000 0.00946 0.00631 2.96062 R26 2.08704 -0.00010 0.00000 -0.00097 -0.00097 2.08607 R27 2.08978 0.00013 0.00000 -0.00114 -0.00114 2.08864 R28 2.81559 0.00254 0.00000 -0.00017 0.00089 2.81648 R29 2.09034 -0.00052 0.00000 -0.00155 -0.00155 2.08879 R30 2.08410 -0.00005 0.00000 -0.00811 -0.00811 2.07599 R31 2.04365 -0.00068 0.00000 -0.00971 -0.00971 2.03393 A1 2.08380 0.00285 0.00000 0.00586 0.00347 2.08727 A2 2.15938 -0.00336 0.00000 -0.00047 0.00066 2.16004 A3 2.02747 0.00059 0.00000 -0.00209 -0.00107 2.02640 A4 2.14151 0.00372 0.00000 0.01066 0.00906 2.15057 A5 1.89408 -0.00400 0.00000 0.03746 0.03766 1.93174 A6 2.24693 0.00028 0.00000 -0.04635 -0.04612 2.20081 A7 1.95599 -0.00124 0.00000 -0.01895 -0.02015 1.93584 A8 1.92563 0.00062 0.00000 0.01526 0.01582 1.94145 A9 1.89243 0.00007 0.00000 -0.00656 -0.00631 1.88612 A10 1.92694 0.00046 0.00000 0.00951 0.01000 1.93693 A11 1.91022 0.00039 0.00000 0.00746 0.00757 1.91778 A12 1.84919 -0.00026 0.00000 -0.00628 -0.00645 1.84274 A13 1.95356 -0.00192 0.00000 -0.01417 -0.01399 1.93957 A14 1.90877 -0.00018 0.00000 -0.00121 -0.00175 1.90702 A15 1.91636 0.00145 0.00000 0.01076 0.01118 1.92754 A16 1.90791 0.00113 0.00000 0.00700 0.00704 1.91495 A17 1.91925 -0.00006 0.00000 -0.00147 -0.00161 1.91765 A18 1.85535 -0.00034 0.00000 -0.00016 -0.00014 1.85521 A19 1.95127 -0.00157 0.00000 0.00677 0.00537 1.95664 A20 1.92020 0.00007 0.00000 0.00597 0.00586 1.92605 A21 1.90748 0.00078 0.00000 -0.01046 -0.00970 1.89779 A22 1.91707 0.00135 0.00000 0.01075 0.01156 1.92863 A23 1.90829 -0.00029 0.00000 -0.01196 -0.01206 1.89623 A24 1.85709 -0.00028 0.00000 -0.00177 -0.00191 1.85518 A25 1.96966 -0.00172 0.00000 -0.01044 -0.01323 1.95644 A26 1.89221 0.00041 0.00000 -0.00314 -0.00282 1.88939 A27 1.92409 0.00074 0.00000 0.01160 0.01289 1.93698 A28 1.90318 0.00047 0.00000 -0.00677 -0.00587 1.89732 A29 1.92382 0.00057 0.00000 0.01393 0.01451 1.93833 A30 1.84637 -0.00039 0.00000 -0.00543 -0.00574 1.84062 A31 2.24968 0.00566 0.00000 0.16406 0.15595 2.40563 A32 1.88788 -0.00375 0.00000 0.00676 -0.01033 1.87756 A33 2.00144 -0.00016 0.00000 -0.03472 -0.04429 1.95715 A34 1.81370 -0.00099 0.00000 0.01119 0.01540 1.82910 A35 1.96729 0.00061 0.00000 0.00964 0.00631 1.97360 A36 1.96388 0.00009 0.00000 -0.01887 -0.01828 1.94560 A37 1.92507 0.00048 0.00000 0.00981 0.01058 1.93565 A38 1.92759 0.00003 0.00000 -0.00611 -0.00949 1.91810 A39 1.86717 -0.00022 0.00000 -0.00510 -0.00442 1.86275 A40 2.00107 0.00132 0.00000 0.01011 0.00585 2.00692 A41 1.88779 -0.00030 0.00000 0.00951 0.01013 1.89791 A42 1.90188 -0.00060 0.00000 -0.01455 -0.01268 1.88920 A43 1.90027 -0.00031 0.00000 0.00129 0.00402 1.90429 A44 1.90753 -0.00049 0.00000 -0.00876 -0.00913 1.89840 A45 1.86014 0.00032 0.00000 0.00219 0.00162 1.86176 A46 2.00411 0.00057 0.00000 -0.01834 -0.02165 1.98246 A47 1.90372 -0.00011 0.00000 0.00536 0.00676 1.91049 A48 1.90204 -0.00025 0.00000 0.00144 0.00200 1.90404 A49 1.89577 -0.00017 0.00000 -0.00237 -0.00089 1.89489 A50 1.89139 -0.00011 0.00000 0.01485 0.01533 1.90672 A51 1.86162 0.00004 0.00000 0.00027 -0.00024 1.86138 A52 1.80626 -0.00071 0.00000 -0.04430 -0.04657 1.75968 A53 1.92961 -0.00069 0.00000 -0.03202 -0.03269 1.89692 A54 1.92467 0.00022 0.00000 0.03644 0.03819 1.96286 A55 1.97324 0.00098 0.00000 0.00359 0.00177 1.97501 A56 1.96995 0.00014 0.00000 0.03137 0.03276 2.00271 A57 1.86117 0.00002 0.00000 0.00436 0.00426 1.86543 A58 1.96042 -0.00121 0.00000 -0.06677 -0.07080 1.88962 A59 2.10685 0.00218 0.00000 0.03692 0.03668 2.14353 A60 2.06900 -0.00133 0.00000 0.00207 0.00511 2.07412 D1 0.53030 -0.00032 0.00000 0.10966 0.11021 0.64050 D2 -2.57517 -0.00037 0.00000 0.06280 0.06178 -2.51339 D3 -2.43514 -0.00092 0.00000 0.08684 0.08735 -2.34779 D4 0.74258 -0.00096 0.00000 0.03998 0.03892 0.78150 D5 -0.04956 0.00061 0.00000 -0.14741 -0.14779 -0.19735 D6 2.06055 0.00038 0.00000 -0.16479 -0.16532 1.89522 D7 -2.20907 0.00055 0.00000 -0.16676 -0.16681 -2.37588 D8 2.92892 0.00074 0.00000 -0.12620 -0.12651 2.80241 D9 -1.24417 0.00051 0.00000 -0.14358 -0.14404 -1.38821 D10 0.76940 0.00068 0.00000 -0.14555 -0.14552 0.62387 D11 -0.17670 0.00056 0.00000 -0.00176 -0.00114 -0.17784 D12 -2.33159 0.00040 0.00000 -0.01172 -0.01107 -2.34266 D13 1.93368 0.00032 0.00000 -0.00880 -0.00833 1.92536 D14 2.92097 0.00055 0.00000 0.05741 0.05702 2.97799 D15 0.76608 0.00038 0.00000 0.04745 0.04709 0.81317 D16 -1.25183 0.00031 0.00000 0.05037 0.04983 -1.20200 D17 2.95727 0.00198 0.00000 0.16977 0.17501 3.13227 D18 0.40862 -0.00052 0.00000 -0.05973 -0.06554 0.34309 D19 -0.14535 0.00186 0.00000 0.11749 0.12330 -0.02205 D20 -2.69399 -0.00065 0.00000 -0.11201 -0.11725 -2.81124 D21 -0.59914 -0.00092 0.00000 -0.04725 -0.04735 -0.64649 D22 1.51786 -0.00087 0.00000 -0.04853 -0.04877 1.46909 D23 -2.73582 -0.00055 0.00000 -0.04329 -0.04355 -2.77937 D24 1.55502 -0.00066 0.00000 -0.03407 -0.03411 1.52091 D25 -2.61116 -0.00061 0.00000 -0.03536 -0.03553 -2.64670 D26 -0.58166 -0.00029 0.00000 -0.03011 -0.03031 -0.61197 D27 -2.69922 -0.00047 0.00000 -0.03179 -0.03159 -2.73080 D28 -0.58221 -0.00043 0.00000 -0.03308 -0.03301 -0.61522 D29 1.44729 -0.00011 0.00000 -0.02784 -0.02780 1.41950 D30 1.05839 -0.00158 0.00000 -0.00434 -0.00536 1.05303 D31 -3.08977 -0.00089 0.00000 0.01820 0.01747 -3.07230 D32 -1.05672 -0.00073 0.00000 0.01340 0.01285 -1.04387 D33 -1.05912 -0.00087 0.00000 0.00168 0.00122 -1.05790 D34 1.07591 -0.00018 0.00000 0.02423 0.02405 1.09996 D35 3.10896 -0.00002 0.00000 0.01942 0.01943 3.12839 D36 -3.08977 -0.00109 0.00000 -0.00135 -0.00178 -3.09155 D37 -0.95474 -0.00039 0.00000 0.02120 0.02105 -0.93369 D38 1.07830 -0.00023 0.00000 0.01640 0.01644 1.09474 D39 -0.71354 -0.00040 0.00000 0.09581 0.09526 -0.61828 D40 -2.81738 -0.00012 0.00000 0.11125 0.11117 -2.70621 D41 1.44613 -0.00024 0.00000 0.11387 0.11338 1.55951 D42 -2.85035 -0.00036 0.00000 0.07603 0.07566 -2.77469 D43 1.32899 -0.00009 0.00000 0.09147 0.09157 1.42056 D44 -0.69069 -0.00020 0.00000 0.09409 0.09378 -0.59690 D45 1.40111 -0.00063 0.00000 0.07893 0.07842 1.47953 D46 -0.70274 -0.00036 0.00000 0.09437 0.09433 -0.60841 D47 -2.72241 -0.00047 0.00000 0.09699 0.09654 -2.62587 D48 -1.48224 -0.00131 0.00000 -0.26032 -0.26494 -1.74718 D49 0.60202 -0.00102 0.00000 -0.23657 -0.23886 0.36316 D50 2.71542 -0.00078 0.00000 -0.25009 -0.25343 2.46199 D51 1.03534 0.00054 0.00000 -0.00202 -0.00408 1.03126 D52 3.11960 0.00083 0.00000 0.02174 0.02200 -3.14159 D53 -1.05019 0.00106 0.00000 0.00821 0.00743 -1.04276 D54 1.36705 0.00332 0.00000 0.14074 0.12782 1.49486 D55 -2.33918 0.00217 0.00000 0.09054 0.07824 -2.26094 D56 -1.27548 -0.00124 0.00000 -0.12576 -0.11842 -1.39391 D57 1.30148 -0.00239 0.00000 -0.17595 -0.16800 1.13348 D58 -0.81406 0.00002 0.00000 0.06554 0.06248 -0.75158 D59 1.30971 0.00028 0.00000 0.08101 0.07937 1.38907 D60 -2.95787 0.00019 0.00000 0.08103 0.07995 -2.87792 D61 -2.92686 -0.00038 0.00000 0.04261 0.04006 -2.88680 D62 -0.80310 -0.00011 0.00000 0.05809 0.05695 -0.74615 D63 1.21251 -0.00021 0.00000 0.05811 0.05753 1.27004 D64 1.29602 -0.00043 0.00000 0.04660 0.04488 1.34090 D65 -2.86341 -0.00017 0.00000 0.06207 0.06177 -2.80163 D66 -0.84780 -0.00026 0.00000 0.06209 0.06235 -0.78545 D67 0.82888 0.00014 0.00000 -0.02740 -0.02820 0.80068 D68 2.96089 0.00023 0.00000 -0.03922 -0.03925 2.92164 D69 -1.29615 0.00008 0.00000 -0.03513 -0.03466 -1.33081 D70 -1.28806 -0.00014 0.00000 -0.04752 -0.04849 -1.33655 D71 0.84396 -0.00005 0.00000 -0.05934 -0.05954 0.78441 D72 2.87010 -0.00020 0.00000 -0.05525 -0.05495 2.81515 D73 2.96964 -0.00008 0.00000 -0.04602 -0.04761 2.92203 D74 -1.18153 0.00001 0.00000 -0.05784 -0.05866 -1.24019 D75 0.84462 -0.00014 0.00000 -0.05375 -0.05407 0.79055 D76 -0.87153 -0.00011 0.00000 -0.09273 -0.09146 -0.96299 D77 1.24630 0.00029 0.00000 -0.13071 -0.12945 1.11685 D78 -2.98298 0.00002 0.00000 -0.12250 -0.12151 -3.10449 D79 -3.00784 -0.00023 0.00000 -0.08520 -0.08480 -3.09264 D80 -0.89001 0.00016 0.00000 -0.12318 -0.12278 -1.01279 D81 1.16390 -0.00010 0.00000 -0.11497 -0.11484 1.04905 D82 1.25928 -0.00013 0.00000 -0.09216 -0.09227 1.16701 D83 -2.90608 0.00027 0.00000 -0.13014 -0.13025 -3.03634 D84 -0.85217 0.00000 0.00000 -0.12193 -0.12232 -0.97449 D85 1.06519 0.00020 0.00000 0.16315 0.16259 1.22778 D86 -1.52520 0.00007 0.00000 0.19907 0.19725 -1.32795 D87 -1.02299 0.00097 0.00000 0.22758 0.22823 -0.79476 D88 2.66981 0.00084 0.00000 0.26350 0.26289 2.93270 D89 -3.13744 0.00010 0.00000 0.19553 0.19555 -2.94189 D90 0.55535 -0.00003 0.00000 0.23145 0.23021 0.78556 Item Value Threshold Converged? Maximum Force 0.025634 0.000450 NO RMS Force 0.002258 0.000300 NO Maximum Displacement 0.834938 0.001800 NO RMS Displacement 0.168579 0.001200 NO Predicted change in Energy=-5.323974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103323 -0.886692 0.890264 2 6 0 -0.658674 0.340804 0.474573 3 6 0 -1.531823 1.336628 -0.215096 4 6 0 -2.879294 0.706303 -0.608650 5 6 0 -2.698434 -0.752575 -1.057784 6 6 0 -2.097547 -1.633333 0.057637 7 1 0 -3.568877 0.748036 0.256916 8 1 0 -3.659715 -1.169618 -1.403922 9 1 0 -1.579624 -2.498289 -0.411043 10 6 0 0.684155 0.513429 0.799908 11 6 0 1.727956 1.551149 0.638180 12 6 0 2.577463 1.075963 -0.586190 13 6 0 2.909430 -0.439132 -0.604935 14 6 0 1.679086 -1.354485 -0.284129 15 6 0 1.248974 -0.795231 1.028721 16 1 0 1.313042 2.558204 0.462365 17 1 0 2.040665 1.339881 -1.514309 18 1 0 3.304831 -0.716787 -1.597488 19 1 0 0.923714 -1.224391 -1.080538 20 1 0 -2.892726 -2.072570 0.689097 21 1 0 -2.016907 -0.774132 -1.932476 22 1 0 -3.357811 1.290744 -1.414621 23 1 0 -1.025552 1.770393 -1.096376 24 1 0 1.942719 -2.420789 -0.265596 25 1 0 3.714489 -0.641912 0.124696 26 1 0 3.523404 1.647391 -0.593619 27 1 0 2.370027 1.623562 1.536844 28 1 0 -1.701057 2.186800 0.480465 29 1 0 1.819030 -1.038782 1.908587 30 1 0 -0.885546 -1.307545 1.863889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370130 0.000000 3 C 2.519640 1.493218 0.000000 4 C 2.817525 2.497622 1.538789 0.000000 5 C 2.521361 2.775647 2.536902 1.537126 0.000000 6 C 1.496403 2.478186 3.035637 2.555183 1.543037 7 H 3.025297 2.946607 2.172285 1.107461 2.176680 8 H 3.446518 3.849204 3.496069 2.181878 1.103539 9 H 2.125443 3.113344 3.840217 3.463755 2.171987 10 C 2.272352 1.392420 2.572635 3.836588 4.061489 11 C 3.744697 2.680990 3.376427 4.847174 5.270329 12 C 4.424943 3.484001 4.134234 5.469310 5.603664 13 C 4.305590 3.808543 4.798961 5.900962 5.634843 14 C 3.056113 2.985758 4.190083 5.013081 4.485924 15 C 2.358143 2.288400 3.718163 4.688090 4.465127 16 H 4.229565 2.967268 3.169300 4.706622 5.418860 17 H 4.541394 3.498606 3.801400 5.042582 5.200562 18 H 5.064544 4.595793 5.433300 6.422335 6.027583 19 H 2.847276 2.715172 3.652050 4.291052 3.652819 20 H 2.156094 3.295661 3.780510 3.066996 2.198120 21 H 2.969035 2.980229 2.764056 2.165159 1.109068 22 H 3.890558 3.428816 2.185222 1.104599 2.176525 23 H 3.318567 2.155507 1.105042 2.192379 3.027440 24 H 3.601088 3.865422 5.117927 5.757447 4.995078 25 H 4.884396 4.495854 5.617284 6.770041 6.521970 26 H 5.479971 4.509765 5.078895 6.471507 6.684800 27 H 4.334005 3.456431 4.286730 5.744552 6.169880 28 H 3.157780 2.119976 1.111412 2.183183 3.464231 29 H 3.098428 3.177840 4.623940 5.608569 5.411908 30 H 1.082815 2.167653 3.425128 3.760859 3.482919 6 7 8 9 10 6 C 0.000000 7 H 2.806321 0.000000 8 H 2.188963 2.538509 0.000000 9 H 1.111780 3.865478 2.660443 0.000000 10 C 3.591298 4.293968 5.153516 3.957467 0.000000 11 C 5.011230 5.370920 6.371794 5.332814 1.480722 12 C 5.441555 6.212556 6.679350 5.485192 2.412949 13 C 5.189888 6.642334 6.657752 4.942603 2.798714 14 C 3.802304 5.679299 5.458105 3.455949 2.377841 15 C 3.583940 5.117523 5.491189 3.601985 1.443595 16 H 5.418939 5.210763 6.489068 5.890541 2.165764 17 H 5.332525 5.912231 6.229294 5.390291 2.806910 18 H 5.724089 7.268589 6.981936 5.332851 3.758841 19 H 3.254335 5.085531 4.595150 2.887515 2.571669 20 H 1.106336 2.932538 2.405063 1.765158 4.415173 21 H 2.169166 3.085295 1.770480 2.340661 4.052095 22 H 3.507996 1.770061 2.478839 4.304171 4.673954 23 H 3.750503 3.056978 3.959428 4.358707 2.845865 24 H 4.128961 6.379040 5.852221 3.526196 3.365846 25 H 5.896370 7.415986 7.549440 5.635671 3.312650 26 H 6.540824 7.199492 7.758178 6.577301 3.359928 27 H 5.723166 6.138024 7.266894 6.031887 2.148868 28 H 3.863858 2.368284 4.318889 4.770701 2.931117 29 H 4.372537 5.911876 6.403631 4.365970 2.219566 30 H 2.199461 3.742731 4.288779 2.659874 2.629062 11 12 13 14 15 11 C 0.000000 12 C 1.564144 0.000000 13 C 2.627248 1.551151 0.000000 14 C 3.048893 2.608716 1.566694 0.000000 15 C 2.426406 2.806098 2.356427 1.490415 0.000000 16 H 1.103278 2.212524 3.559720 4.000046 3.401527 17 H 2.185322 1.104179 2.178670 2.983905 3.413573 18 H 3.553630 2.183058 1.103901 2.185090 3.336117 19 H 3.362204 2.875916 2.187669 1.105340 2.176912 20 H 5.872362 6.439145 6.165034 4.729089 4.347485 21 H 5.102862 5.132599 5.113060 4.088302 4.408527 22 H 5.490612 5.996658 6.551821 5.800480 5.616376 23 H 3.261680 3.704624 4.539559 4.211849 4.033849 24 H 4.079121 3.568327 2.230839 1.098567 2.190657 25 H 3.003248 2.179285 1.105261 2.194941 2.630500 26 H 2.179501 1.105164 2.175011 3.536743 3.710986 27 H 1.106840 2.202309 3.022065 3.558385 2.713947 28 H 3.490996 4.547246 5.415736 4.954863 4.230340 29 H 2.886169 3.357273 2.804700 2.219743 1.076311 30 H 4.062621 4.865844 4.609888 3.345672 2.348649 16 17 18 19 20 16 H 0.000000 17 H 2.433308 0.000000 18 H 4.351527 2.415557 0.000000 19 H 4.103675 2.830411 2.488899 0.000000 20 H 6.259710 6.390475 6.743615 4.291414 0.000000 21 H 5.284721 4.594323 5.332579 3.094476 3.053792 22 H 5.190992 5.399620 6.960921 4.976843 3.994223 23 H 2.918791 3.124371 5.018904 3.573320 4.630618 24 H 5.071172 3.963775 2.555955 1.770274 4.941075 25 H 4.015185 3.068473 1.771819 3.095205 6.783850 26 H 2.613499 1.772215 2.577764 3.904178 7.526632 27 H 1.773493 3.081962 4.021832 4.129569 6.486651 28 H 3.036949 4.323989 6.148790 4.578469 4.427848 29 H 3.909717 4.174132 3.821499 3.125845 4.975592 30 H 4.662840 5.194593 5.467119 3.456876 2.448299 21 22 23 24 25 21 H 0.000000 22 H 2.515931 0.000000 23 H 2.855951 2.402244 0.000000 24 H 4.600935 6.572012 5.202579 0.000000 25 H 6.090840 7.491467 5.456943 2.540846 0.000000 26 H 6.192847 6.939189 4.578306 4.376786 2.406948 27 H 6.085253 6.452134 4.299461 4.448388 2.988999 28 H 3.832644 2.671910 1.765257 5.921451 6.120157 29 H 5.434907 6.578000 5.001292 2.579208 2.632972 30 H 3.997110 4.859200 4.272760 3.711213 4.962679 26 27 28 29 30 26 H 0.000000 27 H 2.422750 0.000000 28 H 5.360933 4.243453 0.000000 29 H 4.047401 2.744061 4.983465 0.000000 30 H 5.848917 4.392847 3.845694 2.718265 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116209 -0.786267 -0.938409 2 6 0 0.578166 0.409974 -0.542463 3 6 0 1.389716 1.517966 0.043575 4 6 0 2.816876 1.041971 0.366861 5 6 0 2.814150 -0.404806 0.886076 6 6 0 2.233288 -1.391804 -0.148041 7 1 0 3.440355 1.110226 -0.545874 8 1 0 3.833282 -0.708862 1.180555 9 1 0 1.837267 -2.280290 0.390305 10 6 0 -0.793690 0.434655 -0.779606 11 6 0 -1.924045 1.371562 -0.587150 12 6 0 -2.638943 0.873667 0.711914 13 6 0 -2.814276 -0.664091 0.815007 14 6 0 -1.521543 -1.468575 0.445984 15 6 0 -1.237289 -0.932379 -0.915277 16 1 0 -1.602288 2.421590 -0.481627 17 1 0 -2.071725 1.232373 1.588729 18 1 0 -3.113551 -0.932055 1.843222 19 1 0 -0.732484 -1.227690 1.181604 20 1 0 3.025540 -1.780284 -0.815424 21 1 0 2.197230 -0.451786 1.806529 22 1 0 3.285848 1.707831 1.113075 23 1 0 0.901233 1.941093 0.939938 24 1 0 -1.676805 -2.555264 0.489019 25 1 0 -3.640934 -0.978952 0.152361 26 1 0 -3.635205 1.349363 0.762540 27 1 0 -2.627794 1.338265 -1.440803 28 1 0 1.426174 2.346891 -0.695879 29 1 0 -1.836408 -1.271824 -1.742488 30 1 0 0.878547 -1.271861 -1.876600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7624487 0.6532014 0.5725192 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4116748326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.020780 0.007626 0.002664 Ang= -2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.932147088988E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0021 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 -0.006814649 -0.030465847 0.005936191 2 6 0.010194345 0.037004543 -0.004663074 3 6 -0.002178236 0.000998527 -0.003533716 4 6 -0.000813914 -0.000778339 -0.000025616 5 6 0.001337948 -0.000121607 -0.000268859 6 6 -0.003554248 0.000739829 -0.001001906 7 1 -0.000127643 -0.000600926 -0.000328219 8 1 -0.000074903 -0.000194721 0.000894125 9 1 -0.000055796 -0.000691335 0.000820015 10 6 0.008121174 -0.008175015 0.011667568 11 6 -0.002828633 0.002871870 -0.001149706 12 6 0.001684767 -0.000706928 0.001165563 13 6 -0.000826500 0.000984524 -0.002530680 14 6 0.004171060 -0.001698641 0.000168482 15 6 -0.009611075 0.004074334 -0.004430972 16 1 0.000599963 -0.000150193 -0.000774597 17 1 -0.000888824 -0.000252210 0.000095350 18 1 0.000140032 0.000592470 0.000117115 19 1 -0.001615464 -0.001752615 -0.000361495 20 1 -0.000953610 0.001360852 -0.000130304 21 1 -0.000701335 -0.000024151 -0.000217665 22 1 0.000366640 0.000325440 0.000225148 23 1 0.000372385 -0.001014135 -0.001107925 24 1 0.001878721 0.000339135 0.000742076 25 1 -0.000149040 -0.000463477 -0.000192436 26 1 -0.000264083 -0.000021057 -0.000609991 27 1 0.000015108 0.000017485 0.000144467 28 1 -0.000156622 0.000250366 -0.000883912 29 1 -0.000081429 0.000120633 0.000172531 30 1 0.002813862 -0.002568809 0.000062441 ------------------------------------------------------------------- Cartesian Forces: Max 0.037004543 RMS 0.005797958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031474600 RMS 0.002692339 Search for a saddle point. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02324 -0.00123 0.00143 0.00300 0.00331 Eigenvalues --- 0.00670 0.00808 0.01341 0.01511 0.01817 Eigenvalues --- 0.02348 0.02789 0.02897 0.03051 0.03066 Eigenvalues --- 0.03119 0.03132 0.03307 0.03364 0.03394 Eigenvalues --- 0.03449 0.03638 0.03982 0.04457 0.04482 Eigenvalues --- 0.04658 0.05739 0.05891 0.05985 0.06638 Eigenvalues --- 0.06647 0.06708 0.06829 0.06863 0.07143 Eigenvalues --- 0.07185 0.07273 0.07316 0.07574 0.07850 Eigenvalues --- 0.08402 0.08942 0.09498 0.09540 0.09767 Eigenvalues --- 0.12155 0.12565 0.12902 0.13708 0.15251 Eigenvalues --- 0.16069 0.16563 0.24040 0.24367 0.24447 Eigenvalues --- 0.24541 0.25057 0.25292 0.25359 0.25401 Eigenvalues --- 0.25428 0.25434 0.25444 0.25465 0.25565 Eigenvalues --- 0.26084 0.26322 0.26835 0.27176 0.27425 Eigenvalues --- 0.27826 0.30480 0.31427 0.34281 0.34426 Eigenvalues --- 0.34830 0.35520 0.36052 0.37905 0.40780 Eigenvalues --- 0.43037 0.44119 0.47491 0.72866 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D14 D16 1 0.35536 0.27455 0.25135 -0.21564 -0.20312 D8 D15 D10 D9 D55 1 -0.20088 -0.19484 -0.18699 -0.18468 0.17134 RFO step: Lambda0=6.403794164D-06 Lambda=-7.82446966D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11539240 RMS(Int)= 0.00710619 Iteration 2 RMS(Cart)= 0.00950069 RMS(Int)= 0.00137795 Iteration 3 RMS(Cart)= 0.00008061 RMS(Int)= 0.00137654 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00137654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58917 0.03147 0.00000 0.12440 0.12462 2.71379 R2 2.82779 0.00141 0.00000 -0.00107 -0.00144 2.82635 R3 2.04622 0.00162 0.00000 0.00241 0.00241 2.04864 R4 2.82177 0.00307 0.00000 -0.00547 -0.00577 2.81601 R5 2.63129 0.00080 0.00000 -0.00046 -0.00046 2.63083 R6 2.90789 0.00212 0.00000 -0.00797 -0.00857 2.89931 R7 2.08823 0.00066 0.00000 0.00916 0.00916 2.09739 R8 2.10026 -0.00034 0.00000 -0.00435 -0.00435 2.09591 R9 2.90475 0.00047 0.00000 -0.00643 -0.00527 2.89947 R10 2.09280 -0.00020 0.00000 0.00088 0.00088 2.09368 R11 2.08739 -0.00015 0.00000 0.00103 0.00103 2.08842 R12 2.91592 0.00020 0.00000 -0.00039 -0.00050 2.91542 R13 2.08539 -0.00014 0.00000 0.00421 0.00421 2.08960 R14 2.09583 -0.00026 0.00000 -0.00435 -0.00435 2.09148 R15 2.10096 0.00017 0.00000 0.00175 0.00175 2.10271 R16 2.09067 0.00007 0.00000 0.00250 0.00250 2.09317 R17 2.79816 0.00005 0.00000 0.00902 0.00841 2.80657 R18 2.72800 -0.00487 0.00000 -0.03506 -0.03534 2.69266 R19 2.95580 0.00130 0.00000 0.00001 -0.00035 2.95546 R20 2.08489 -0.00024 0.00000 0.00058 0.00058 2.08547 R21 2.09162 0.00013 0.00000 -0.00328 -0.00328 2.08834 R22 2.93125 -0.00009 0.00000 -0.01128 -0.01096 2.92029 R23 2.08660 0.00029 0.00000 0.00133 0.00133 2.08792 R24 2.08846 -0.00023 0.00000 -0.00014 -0.00014 2.08832 R25 2.96062 0.00051 0.00000 -0.00204 -0.00143 2.95919 R26 2.08607 -0.00020 0.00000 -0.00209 -0.00209 2.08398 R27 2.08864 -0.00015 0.00000 0.00166 0.00166 2.09030 R28 2.81648 0.00207 0.00000 0.01286 0.01314 2.82962 R29 2.08879 0.00116 0.00000 0.00513 0.00513 2.09392 R30 2.07599 0.00013 0.00000 -0.00325 -0.00325 2.07274 R31 2.03393 0.00007 0.00000 0.00923 0.00923 2.04317 A1 2.08727 -0.00267 0.00000 -0.00537 -0.00791 2.07937 A2 2.16004 0.00166 0.00000 -0.00264 -0.00128 2.15877 A3 2.02640 0.00082 0.00000 0.00900 0.00997 2.03638 A4 2.15057 -0.00394 0.00000 0.00130 -0.00501 2.14556 A5 1.93174 -0.00127 0.00000 -0.04374 -0.04398 1.88776 A6 2.20081 0.00523 0.00000 0.04397 0.04268 2.24349 A7 1.93584 0.00087 0.00000 0.00375 -0.00138 1.93446 A8 1.94145 -0.00107 0.00000 -0.02508 -0.02273 1.91872 A9 1.88612 0.00079 0.00000 0.02682 0.02748 1.91360 A10 1.93693 0.00009 0.00000 -0.00893 -0.00913 1.92780 A11 1.91778 -0.00107 0.00000 0.00253 0.00508 1.92286 A12 1.84274 0.00036 0.00000 0.00211 0.00164 1.84438 A13 1.93957 0.00329 0.00000 0.00906 0.00506 1.94463 A14 1.90702 0.00005 0.00000 0.00348 0.00386 1.91088 A15 1.92754 -0.00196 0.00000 -0.00864 -0.00661 1.92093 A16 1.91495 -0.00173 0.00000 -0.00835 -0.00638 1.90857 A17 1.91765 -0.00036 0.00000 0.00372 0.00415 1.92180 A18 1.85521 0.00056 0.00000 0.00024 -0.00038 1.85483 A19 1.95664 0.00259 0.00000 0.01393 0.01273 1.96937 A20 1.92605 -0.00036 0.00000 -0.01742 -0.01712 1.90893 A21 1.89779 -0.00112 0.00000 0.01107 0.01114 1.90893 A22 1.92863 -0.00195 0.00000 -0.01806 -0.01693 1.91170 A23 1.89623 0.00030 0.00000 0.01137 0.01063 1.90685 A24 1.85518 0.00044 0.00000 -0.00064 -0.00066 1.85452 A25 1.95644 0.00186 0.00000 0.03253 0.02894 1.98537 A26 1.88939 -0.00014 0.00000 -0.01459 -0.01364 1.87576 A27 1.93698 -0.00096 0.00000 -0.00480 -0.00353 1.93345 A28 1.89732 -0.00061 0.00000 -0.00067 0.00053 1.89785 A29 1.93833 -0.00066 0.00000 -0.01534 -0.01447 1.92386 A30 1.84062 0.00043 0.00000 0.00081 0.00025 1.84087 A31 2.40563 -0.00541 0.00000 -0.09007 -0.08976 2.31587 A32 1.87756 0.00219 0.00000 0.02018 0.02184 1.89939 A33 1.95715 0.00270 0.00000 0.07417 0.07250 2.02966 A34 1.82910 -0.00089 0.00000 0.01212 0.00844 1.83754 A35 1.97360 0.00081 0.00000 -0.00908 -0.00800 1.96560 A36 1.94560 0.00013 0.00000 0.00869 0.00940 1.95500 A37 1.93565 -0.00030 0.00000 -0.02977 -0.02907 1.90658 A38 1.91810 0.00023 0.00000 0.01320 0.01439 1.93249 A39 1.86275 0.00001 0.00000 0.00484 0.00447 1.86722 A40 2.00692 0.00047 0.00000 0.02294 0.02204 2.02896 A41 1.89791 -0.00005 0.00000 -0.00975 -0.00993 1.88798 A42 1.88920 -0.00030 0.00000 -0.00545 -0.00474 1.88446 A43 1.90429 -0.00031 0.00000 -0.00379 -0.00355 1.90074 A44 1.89840 0.00005 0.00000 -0.00716 -0.00682 1.89157 A45 1.86176 0.00014 0.00000 0.00191 0.00173 1.86349 A46 1.98246 -0.00002 0.00000 0.00795 0.00720 1.98966 A47 1.91049 0.00055 0.00000 0.00362 0.00340 1.91389 A48 1.90404 -0.00059 0.00000 -0.00786 -0.00725 1.89679 A49 1.89489 -0.00019 0.00000 0.00325 0.00388 1.89876 A50 1.90672 0.00030 0.00000 -0.00580 -0.00603 1.90069 A51 1.86138 -0.00006 0.00000 -0.00168 -0.00178 1.85960 A52 1.75968 0.00076 0.00000 0.01293 0.01147 1.77115 A53 1.89692 -0.00006 0.00000 -0.00373 -0.00338 1.89353 A54 1.96286 -0.00023 0.00000 -0.00359 -0.00311 1.95974 A55 1.97501 -0.00129 0.00000 -0.02019 -0.01938 1.95563 A56 2.00271 0.00067 0.00000 0.00663 0.00665 2.00936 A57 1.86543 0.00012 0.00000 0.00688 0.00668 1.87211 A58 1.88962 0.00177 0.00000 0.03571 0.03134 1.92097 A59 2.14353 -0.00222 0.00000 -0.07110 -0.07634 2.06719 A60 2.07412 -0.00061 0.00000 -0.07109 -0.07707 1.99705 D1 0.64050 -0.00403 0.00000 -0.13155 -0.13165 0.50886 D2 -2.51339 -0.00234 0.00000 -0.00273 -0.00756 -2.52094 D3 -2.34779 -0.00258 0.00000 -0.14025 -0.13895 -2.48675 D4 0.78150 -0.00089 0.00000 -0.01143 -0.01487 0.76664 D5 -0.19735 0.00187 0.00000 -0.05081 -0.05055 -0.24790 D6 1.89522 0.00216 0.00000 -0.04127 -0.04121 1.85402 D7 -2.37588 0.00207 0.00000 -0.05138 -0.05058 -2.42646 D8 2.80241 0.00063 0.00000 -0.04366 -0.04459 2.75782 D9 -1.38821 0.00093 0.00000 -0.03411 -0.03524 -1.42345 D10 0.62387 0.00084 0.00000 -0.04423 -0.04462 0.57926 D11 -0.17784 0.00197 0.00000 0.21803 0.21659 0.03875 D12 -2.34266 0.00200 0.00000 0.24501 0.24518 -2.09748 D13 1.92536 0.00168 0.00000 0.24045 0.23996 2.16531 D14 2.97799 0.00008 0.00000 0.06957 0.06641 3.04440 D15 0.81317 0.00010 0.00000 0.09655 0.09500 0.90816 D16 -1.20200 -0.00021 0.00000 0.09199 0.08978 -1.11222 D17 3.13227 -0.00123 0.00000 0.01682 0.01630 -3.13461 D18 0.34309 -0.00022 0.00000 -0.02307 -0.02230 0.32079 D19 -0.02205 0.00044 0.00000 0.14979 0.14903 0.12698 D20 -2.81124 0.00144 0.00000 0.10991 0.11043 -2.70081 D21 -0.64649 0.00080 0.00000 -0.14137 -0.14237 -0.78886 D22 1.46909 0.00078 0.00000 -0.14368 -0.14451 1.32458 D23 -2.77937 0.00036 0.00000 -0.14632 -0.14652 -2.92589 D24 1.52091 0.00011 0.00000 -0.17750 -0.17882 1.34209 D25 -2.64670 0.00009 0.00000 -0.17981 -0.18096 -2.82766 D26 -0.61197 -0.00033 0.00000 -0.18245 -0.18297 -0.79494 D27 -2.73080 -0.00004 0.00000 -0.17868 -0.17918 -2.90999 D28 -0.61522 -0.00006 0.00000 -0.18100 -0.18133 -0.79655 D29 1.41950 -0.00049 0.00000 -0.18363 -0.18333 1.23617 D30 1.05303 0.00161 0.00000 -0.01014 -0.01170 1.04133 D31 -3.07230 0.00068 0.00000 -0.03636 -0.03706 -3.10936 D32 -1.04387 0.00036 0.00000 -0.04047 -0.04110 -1.08497 D33 -1.05790 0.00057 0.00000 -0.01483 -0.01556 -1.07346 D34 1.09996 -0.00036 0.00000 -0.04104 -0.04092 1.05904 D35 3.12839 -0.00069 0.00000 -0.04516 -0.04496 3.08343 D36 -3.09155 0.00110 0.00000 -0.01241 -0.01378 -3.10533 D37 -0.93369 0.00018 0.00000 -0.03863 -0.03914 -0.97284 D38 1.09474 -0.00015 0.00000 -0.04274 -0.04318 1.05155 D39 -0.61828 0.00052 0.00000 0.11751 0.11792 -0.50036 D40 -2.70621 -0.00006 0.00000 0.11593 0.11642 -2.58979 D41 1.55951 0.00015 0.00000 0.12394 0.12383 1.68334 D42 -2.77469 0.00055 0.00000 0.14337 0.14339 -2.63130 D43 1.42056 -0.00003 0.00000 0.14179 0.14189 1.56245 D44 -0.59690 0.00018 0.00000 0.14980 0.14930 -0.44760 D45 1.47953 0.00094 0.00000 0.14763 0.14758 1.62711 D46 -0.60841 0.00037 0.00000 0.14605 0.14609 -0.46232 D47 -2.62587 0.00057 0.00000 0.15406 0.15349 -2.47238 D48 -1.74718 0.00042 0.00000 -0.14033 -0.13926 -1.88644 D49 0.36316 -0.00008 0.00000 -0.17395 -0.17367 0.18949 D50 2.46199 0.00060 0.00000 -0.16779 -0.16676 2.29523 D51 1.03126 -0.00077 0.00000 -0.10815 -0.10804 0.92322 D52 -3.14159 -0.00127 0.00000 -0.14177 -0.14245 2.99914 D53 -1.04276 -0.00059 0.00000 -0.13561 -0.13554 -1.17830 D54 1.49486 -0.00009 0.00000 0.10055 0.10218 1.59704 D55 -2.26094 -0.00173 0.00000 -0.08391 -0.08123 -2.34218 D56 -1.39391 0.00244 0.00000 0.10602 0.10521 -1.28870 D57 1.13348 0.00080 0.00000 -0.07844 -0.07821 1.05527 D58 -0.75158 0.00029 0.00000 0.07556 0.07586 -0.67572 D59 1.38907 0.00017 0.00000 0.07919 0.07895 1.46802 D60 -2.87792 0.00014 0.00000 0.07340 0.07333 -2.80460 D61 -2.88680 0.00003 0.00000 0.09550 0.09615 -2.79065 D62 -0.74615 -0.00009 0.00000 0.09913 0.09924 -0.64692 D63 1.27004 -0.00012 0.00000 0.09334 0.09362 1.36365 D64 1.34090 0.00005 0.00000 0.09949 0.09966 1.44056 D65 -2.80163 -0.00007 0.00000 0.10312 0.10275 -2.69889 D66 -0.78545 -0.00010 0.00000 0.09733 0.09713 -0.68832 D67 0.80068 0.00048 0.00000 -0.00945 -0.01045 0.79023 D68 2.92164 0.00062 0.00000 0.00279 0.00208 2.92371 D69 -1.33081 0.00053 0.00000 -0.00165 -0.00226 -1.33307 D70 -1.33655 0.00046 0.00000 -0.00996 -0.01028 -1.34683 D71 0.78441 0.00060 0.00000 0.00228 0.00224 0.78666 D72 2.81515 0.00051 0.00000 -0.00216 -0.00209 2.81306 D73 2.92203 0.00044 0.00000 -0.00623 -0.00668 2.91535 D74 -1.24019 0.00058 0.00000 0.00601 0.00584 -1.23435 D75 0.79055 0.00049 0.00000 0.00157 0.00150 0.79205 D76 -0.96299 0.00198 0.00000 0.00552 0.00484 -0.95815 D77 1.11685 0.00086 0.00000 -0.01247 -0.01283 1.10402 D78 -3.10449 0.00083 0.00000 -0.00853 -0.00863 -3.11312 D79 -3.09264 0.00143 0.00000 -0.00679 -0.00729 -3.09993 D80 -1.01279 0.00031 0.00000 -0.02477 -0.02496 -1.03776 D81 1.04905 0.00028 0.00000 -0.02084 -0.02077 1.02829 D82 1.16701 0.00143 0.00000 -0.00342 -0.00402 1.16299 D83 -3.03634 0.00032 0.00000 -0.02141 -0.02169 -3.05803 D84 -0.97449 0.00029 0.00000 -0.01747 -0.01749 -0.99198 D85 1.22778 -0.00316 0.00000 -0.05407 -0.05377 1.17401 D86 -1.32795 -0.00089 0.00000 0.12395 0.12346 -1.20449 D87 -0.79476 -0.00298 0.00000 -0.04858 -0.04811 -0.84286 D88 2.93270 -0.00070 0.00000 0.12944 0.12913 3.06183 D89 -2.94189 -0.00262 0.00000 -0.04664 -0.04653 -2.98842 D90 0.78556 -0.00034 0.00000 0.13138 0.13070 0.91627 Item Value Threshold Converged? Maximum Force 0.031475 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.545310 0.001800 NO RMS Displacement 0.117870 0.001200 NO Predicted change in Energy=-6.120464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117379 -0.941439 0.862120 2 6 0 -0.660380 0.360788 0.465039 3 6 0 -1.508415 1.318828 -0.298893 4 6 0 -2.909392 0.739533 -0.534703 5 6 0 -2.840899 -0.721821 -0.997241 6 6 0 -2.140114 -1.641047 0.024560 7 1 0 -3.497211 0.800857 0.402427 8 1 0 -3.864283 -1.094328 -1.188673 9 1 0 -1.620182 -2.456428 -0.525838 10 6 0 0.690463 0.463066 0.785848 11 6 0 1.683867 1.555257 0.624585 12 6 0 2.635079 1.081246 -0.522795 13 6 0 2.995075 -0.421537 -0.535194 14 6 0 1.770644 -1.371650 -0.311124 15 6 0 1.217968 -0.846613 0.977674 16 1 0 1.218068 2.513821 0.338085 17 1 0 2.168236 1.345489 -1.488713 18 1 0 3.474666 -0.680233 -1.493957 19 1 0 1.062702 -1.237034 -1.152840 20 1 0 -2.890980 -2.147161 0.662488 21 1 0 -2.305472 -0.776103 -1.964350 22 1 0 -3.451090 1.349178 -1.280521 23 1 0 -1.023050 1.565938 -1.265957 24 1 0 2.061839 -2.429038 -0.296630 25 1 0 3.745956 -0.612445 0.254281 26 1 0 3.571728 1.663345 -0.451527 27 1 0 2.253085 1.738015 1.554016 28 1 0 -1.579084 2.277414 0.254498 29 1 0 1.844725 -1.028130 1.839773 30 1 0 -0.864094 -1.404744 1.808930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436077 0.000000 3 C 2.570927 1.490166 0.000000 4 C 2.826321 2.490178 1.534251 0.000000 5 C 2.544793 2.839888 2.535242 1.534335 0.000000 6 C 1.495641 2.528037 3.043768 2.563537 1.542774 7 H 2.985048 2.871443 2.171509 1.107928 2.169876 8 H 3.431414 3.888074 3.487857 2.168533 1.105768 9 H 2.115284 3.136839 3.783722 3.446201 2.172839 10 C 2.290578 1.392177 2.596932 3.844379 4.129634 11 C 3.759907 2.635851 3.331572 4.807014 5.318732 12 C 4.482209 3.514958 4.156335 5.555004 5.784677 13 C 4.374365 3.869735 4.833852 6.017542 5.861932 14 C 3.146786 3.084420 4.241586 5.139048 4.707373 15 C 2.340127 2.291027 3.708359 4.673141 4.515558 16 H 4.203302 2.860111 3.044250 4.576656 5.359821 17 H 4.642383 3.576011 3.864472 5.201886 5.441208 18 H 5.167805 4.692547 5.500502 6.610000 6.335204 19 H 2.983320 2.852995 3.724554 4.479558 3.940528 20 H 2.153898 3.362196 3.853417 3.125157 2.188333 21 H 3.070477 3.146550 2.792451 2.169276 1.106765 22 H 3.909481 3.436852 2.176810 1.105146 2.177525 23 H 3.290068 2.140155 1.109890 2.185398 2.934386 24 H 3.696360 3.971617 5.176216 5.899970 5.238538 25 H 4.912203 4.517455 5.625321 6.836958 6.705589 26 H 5.522526 4.521890 5.094099 6.547157 6.863571 27 H 4.360989 3.401603 4.214009 5.657816 6.205511 28 H 3.308080 2.135837 1.109109 2.181201 3.486321 29 H 3.120478 3.177191 4.617971 5.600393 5.486123 30 H 1.084092 2.228148 3.503700 3.778066 3.499819 6 7 8 9 10 6 C 0.000000 7 H 2.819112 0.000000 8 H 2.177979 2.501613 0.000000 9 H 1.112705 3.872314 2.707518 0.000000 10 C 3.608187 4.218735 5.202876 3.947536 0.000000 11 C 5.019882 5.240424 6.410162 5.322953 1.485174 12 C 5.523852 6.208030 6.886089 5.533751 2.424093 13 C 5.307607 6.672567 6.923184 5.043953 2.799805 14 C 3.934372 5.742755 5.709588 3.566587 2.395062 15 C 3.579982 5.027721 5.530253 3.592653 1.424892 16 H 5.351505 5.017194 6.417166 5.788385 2.164360 17 H 5.456305 5.997526 6.514140 5.452872 2.852387 18 H 5.895321 7.375430 7.356959 5.481752 3.775769 19 H 3.436209 5.231124 4.929182 3.012960 2.605267 20 H 1.107657 3.020920 2.341489 1.767113 4.433422 21 H 2.175139 3.083614 1.769981 2.315692 4.251441 22 H 3.516153 1.770620 2.479896 4.290035 4.712487 23 H 3.632907 3.080637 3.893018 4.133251 2.891774 24 H 4.287248 6.467142 6.139716 3.689250 3.378860 25 H 5.979683 7.381249 7.760803 5.727503 3.282579 26 H 6.615950 7.172379 7.965074 6.628272 3.357597 27 H 5.749564 5.938882 7.277822 6.076293 2.158093 28 H 3.965093 2.425142 4.321287 4.797903 2.953817 29 H 4.421494 5.826443 6.462866 4.431899 2.160265 30 H 2.206364 3.711635 4.252425 2.669990 2.636675 11 12 13 14 15 11 C 0.000000 12 C 1.563960 0.000000 13 C 2.640467 1.545350 0.000000 14 C 3.074064 2.609359 1.565936 0.000000 15 C 2.471986 2.824226 2.372250 1.497369 0.000000 16 H 1.103583 2.191188 3.540720 3.977902 3.420759 17 H 2.178220 1.104882 2.171460 2.987916 3.433859 18 H 3.562667 2.179649 1.102795 2.186514 3.351019 19 H 3.367785 2.871193 2.186455 1.108057 2.171550 20 H 5.885453 6.508828 6.249629 4.824942 4.321368 21 H 5.296475 5.471460 5.501272 4.438756 4.590763 22 H 5.480847 6.139005 6.726364 5.967339 5.632144 23 H 3.301767 3.764190 4.541959 4.164835 3.984526 24 H 4.106836 3.563965 2.226635 1.096846 2.200008 25 H 3.014676 2.169444 1.106138 2.190418 2.639858 26 H 2.175711 1.105092 2.164778 3.531971 3.725948 27 H 1.105103 2.211428 3.094998 3.658076 2.843227 28 H 3.362339 4.449064 5.369439 4.985607 4.255118 29 H 2.859449 3.264331 2.707716 2.179415 1.081197 30 H 4.081224 4.884803 4.621125 3.381947 2.310299 16 17 18 19 20 16 H 0.000000 17 H 2.367491 0.000000 18 H 4.318633 2.410464 0.000000 19 H 4.039295 2.829211 2.498791 0.000000 20 H 6.222079 6.513212 6.879213 4.444699 0.000000 21 H 5.342297 4.974077 5.800039 3.495083 3.020413 22 H 5.077136 5.623182 7.220121 5.203759 4.038984 23 H 2.914454 3.206637 5.032565 3.495684 4.582048 24 H 5.054371 3.959726 2.547153 1.775456 5.052699 25 H 4.021291 3.059532 1.770460 3.093534 6.824287 26 H 2.624216 1.773860 2.566796 3.898621 7.584694 27 H 1.775281 3.069117 4.078030 4.194639 6.507750 28 H 2.808368 4.236706 6.111068 4.616382 4.632968 29 H 3.897844 4.100920 3.727129 3.100151 5.006509 30 H 4.674819 5.256734 5.500801 3.537337 2.444131 21 22 23 24 25 21 H 0.000000 22 H 2.509358 0.000000 23 H 2.759984 2.437740 0.000000 24 H 4.958516 6.755393 5.139646 0.000000 25 H 6.447394 7.615842 5.458928 2.537669 0.000000 26 H 6.540720 7.078552 4.667415 4.364786 2.389089 27 H 6.283321 6.381489 4.326074 4.563529 3.072888 28 H 3.843812 2.592742 1.768377 5.975847 6.058658 29 H 5.635513 6.590408 4.959726 2.563961 2.510230 30 H 4.087836 4.880711 4.278452 3.747485 4.929222 26 27 28 29 30 26 H 0.000000 27 H 2.401374 0.000000 28 H 5.235113 4.082305 0.000000 29 H 3.934035 2.810689 5.016193 0.000000 30 H 5.848021 4.433815 4.060266 2.735049 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130851 -0.849085 -0.899021 2 6 0 0.579949 0.426449 -0.535926 3 6 0 1.381368 1.497938 0.119996 4 6 0 2.842711 1.061540 0.287208 5 6 0 2.941334 -0.372235 0.824562 6 6 0 2.266106 -1.406063 -0.100326 7 1 0 3.361145 1.123881 -0.689954 8 1 0 4.005285 -0.639584 0.963328 9 1 0 1.861195 -2.233446 0.523852 10 6 0 -0.792246 0.388348 -0.767850 11 6 0 -1.871432 1.393524 -0.592581 12 6 0 -2.698757 0.899589 0.639301 13 6 0 -2.914605 -0.626591 0.750175 14 6 0 -1.623228 -1.473078 0.489481 15 6 0 -1.205681 -0.972232 -0.858452 16 1 0 -1.480308 2.404617 -0.386164 17 1 0 -2.198059 1.257889 1.556736 18 1 0 -3.305606 -0.874218 1.751153 19 1 0 -0.878755 -1.228745 1.272968 20 1 0 3.018887 -1.876707 -0.762685 21 1 0 2.476207 -0.421183 1.827652 22 1 0 3.371313 1.757907 0.963226 23 1 0 0.937692 1.753208 1.104803 24 1 0 -1.814235 -2.551634 0.546962 25 1 0 -3.693122 -0.927894 0.024456 26 1 0 -3.688530 1.389827 0.604021 27 1 0 -2.513462 1.472473 -1.488581 28 1 0 1.326290 2.426951 -0.483346 29 1 0 -1.866394 -1.256991 -1.665519 30 1 0 0.862232 -1.384971 -1.802306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7891408 0.6357437 0.5526755 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 413.4912898482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007430 0.001742 0.002493 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.928044555758E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.0021 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 0.013431139 0.020108989 -0.010775098 2 6 -0.001027416 -0.022171965 0.008504077 3 6 0.001545399 0.000361509 0.000437574 4 6 -0.001604456 -0.000111644 0.000617829 5 6 -0.000004825 -0.001097949 0.000261630 6 6 0.001277145 0.001043720 0.000426229 7 1 -0.000056534 0.000056472 0.000058684 8 1 0.000230100 -0.000540223 -0.000240247 9 1 -0.000579171 -0.001088095 0.000205350 10 6 -0.014019721 0.012044475 -0.001871087 11 6 0.001111404 -0.002646140 -0.000100373 12 6 0.000799133 0.001638135 0.000475573 13 6 -0.000755178 -0.001831449 0.000311604 14 6 -0.003593868 0.003240608 -0.002048619 15 6 0.006212248 -0.004191637 -0.001650230 16 1 -0.000525424 0.000330859 0.001311575 17 1 -0.000609913 -0.000175446 -0.000248149 18 1 0.000010365 0.000458361 -0.000473605 19 1 -0.000638264 -0.002661086 0.000167052 20 1 -0.000153979 0.001139753 0.000401381 21 1 0.000209613 0.000278386 -0.000051963 22 1 -0.000012986 -0.000110993 -0.000043578 23 1 -0.000191277 -0.000591145 0.000156882 24 1 0.001163629 0.000124849 0.001756998 25 1 0.000303068 -0.000915161 -0.000277702 26 1 0.000098596 0.000598181 -0.000893551 27 1 0.000406310 -0.000639941 -0.000265510 28 1 -0.000044766 0.000093693 -0.000022621 29 1 -0.002879423 -0.004833309 0.004653318 30 1 -0.000100947 0.002088194 -0.000783421 ------------------------------------------------------------------- Cartesian Forces: Max 0.022171965 RMS 0.004476157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026456596 RMS 0.002807230 Search for a saddle point. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02336 -0.00297 0.00260 0.00302 0.00429 Eigenvalues --- 0.00711 0.00810 0.01415 0.01521 0.01820 Eigenvalues --- 0.02369 0.02792 0.02919 0.03052 0.03066 Eigenvalues --- 0.03121 0.03131 0.03314 0.03364 0.03393 Eigenvalues --- 0.03449 0.03724 0.03984 0.04454 0.04483 Eigenvalues --- 0.04689 0.05640 0.05885 0.05934 0.06348 Eigenvalues --- 0.06642 0.06660 0.06780 0.06860 0.07140 Eigenvalues --- 0.07185 0.07273 0.07317 0.07569 0.07863 Eigenvalues --- 0.08419 0.08934 0.09494 0.09537 0.09770 Eigenvalues --- 0.12145 0.12633 0.12986 0.13831 0.15126 Eigenvalues --- 0.16054 0.16518 0.24059 0.24368 0.24438 Eigenvalues --- 0.24530 0.25066 0.25295 0.25371 0.25401 Eigenvalues --- 0.25429 0.25434 0.25445 0.25468 0.25565 Eigenvalues --- 0.26089 0.26336 0.26845 0.27153 0.27423 Eigenvalues --- 0.27863 0.30484 0.31413 0.34243 0.34407 Eigenvalues --- 0.34784 0.35554 0.36081 0.37954 0.40989 Eigenvalues --- 0.43119 0.44125 0.47755 0.73561 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D8 D14 1 -0.34097 -0.26066 -0.23826 0.21427 0.21075 D10 D9 D16 D15 D54 1 0.19683 0.19402 0.19153 0.18339 -0.17547 RFO step: Lambda0=4.114234677D-04 Lambda=-7.29310112D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09858120 RMS(Int)= 0.00577231 Iteration 2 RMS(Cart)= 0.00836450 RMS(Int)= 0.00123115 Iteration 3 RMS(Cart)= 0.00003979 RMS(Int)= 0.00123070 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71379 -0.02646 0.00000 -0.10384 -0.10418 2.60961 R2 2.82635 -0.00116 0.00000 0.00434 0.00483 2.83118 R3 2.04864 -0.00160 0.00000 0.00556 0.00556 2.05419 R4 2.81601 -0.00027 0.00000 0.00786 0.00703 2.82304 R5 2.63083 -0.01230 0.00000 0.01272 0.01272 2.64356 R6 2.89931 0.00075 0.00000 -0.00238 -0.00274 2.89657 R7 2.09739 -0.00035 0.00000 0.00293 0.00293 2.10032 R8 2.09591 0.00007 0.00000 -0.00428 -0.00428 2.09163 R9 2.89947 0.00028 0.00000 0.00181 0.00196 2.90143 R10 2.09368 0.00008 0.00000 0.00185 0.00185 2.09553 R11 2.08842 -0.00003 0.00000 -0.00143 -0.00143 2.08699 R12 2.91542 -0.00164 0.00000 0.00008 0.00092 2.91634 R13 2.08960 0.00001 0.00000 0.00162 0.00162 2.09122 R14 2.09148 0.00013 0.00000 -0.00325 -0.00325 2.08824 R15 2.10271 0.00043 0.00000 0.00215 0.00215 2.10486 R16 2.09317 -0.00019 0.00000 -0.00073 -0.00073 2.09244 R17 2.80657 -0.00177 0.00000 -0.01042 -0.01024 2.79633 R18 2.69266 0.00762 0.00000 0.02755 0.02783 2.72049 R19 2.95546 0.00113 0.00000 0.01348 0.01268 2.96814 R20 2.08547 0.00017 0.00000 0.00348 0.00348 2.08895 R21 2.08834 -0.00012 0.00000 -0.00491 -0.00491 2.08343 R22 2.92029 0.00259 0.00000 0.01129 0.01084 2.93113 R23 2.08792 0.00043 0.00000 0.00400 0.00400 2.09193 R24 2.08832 0.00034 0.00000 -0.00077 -0.00077 2.08755 R25 2.95919 -0.00009 0.00000 -0.00266 -0.00270 2.95649 R26 2.08398 0.00031 0.00000 0.00094 0.00094 2.08492 R27 2.09030 0.00017 0.00000 0.00345 0.00345 2.09375 R28 2.82962 -0.00153 0.00000 -0.00979 -0.00889 2.82073 R29 2.09392 -0.00004 0.00000 -0.00301 -0.00301 2.09092 R30 2.07274 0.00021 0.00000 0.00751 0.00751 2.08025 R31 2.04317 0.00285 0.00000 0.00500 0.00500 2.04817 A1 2.07937 0.00321 0.00000 0.04284 0.04070 2.12007 A2 2.15877 -0.00306 0.00000 -0.01906 -0.01820 2.14056 A3 2.03638 -0.00021 0.00000 -0.02762 -0.02676 2.00962 A4 2.14556 0.00412 0.00000 -0.00069 -0.00420 2.14136 A5 1.88776 -0.01109 0.00000 0.01497 0.01664 1.90440 A6 2.24349 0.00694 0.00000 -0.01626 -0.01460 2.22889 A7 1.93446 -0.00256 0.00000 -0.00669 -0.01043 1.92403 A8 1.91872 0.00097 0.00000 -0.01662 -0.01604 1.90268 A9 1.91360 0.00064 0.00000 0.01996 0.02145 1.93505 A10 1.92780 0.00065 0.00000 -0.00935 -0.00861 1.91918 A11 1.92286 0.00063 0.00000 0.00780 0.00881 1.93167 A12 1.84438 -0.00019 0.00000 0.00569 0.00533 1.84971 A13 1.94463 -0.00168 0.00000 -0.00470 -0.00678 1.93785 A14 1.91088 -0.00035 0.00000 -0.00358 -0.00307 1.90781 A15 1.92093 0.00140 0.00000 0.00542 0.00612 1.92704 A16 1.90857 0.00090 0.00000 -0.00337 -0.00314 1.90543 A17 1.92180 0.00006 0.00000 0.00692 0.00788 1.92968 A18 1.85483 -0.00026 0.00000 -0.00059 -0.00090 1.85393 A19 1.96937 -0.00209 0.00000 -0.00692 -0.00798 1.96139 A20 1.90893 0.00035 0.00000 -0.00904 -0.00869 1.90024 A21 1.90893 0.00111 0.00000 0.01272 0.01292 1.92186 A22 1.91170 0.00118 0.00000 -0.00385 -0.00359 1.90810 A23 1.90685 -0.00010 0.00000 0.00787 0.00811 1.91496 A24 1.85452 -0.00035 0.00000 -0.00033 -0.00044 1.85409 A25 1.98537 -0.00102 0.00000 0.00212 0.00127 1.98665 A26 1.87576 0.00015 0.00000 -0.00009 0.00026 1.87601 A27 1.93345 0.00053 0.00000 0.00021 0.00034 1.93379 A28 1.89785 0.00058 0.00000 0.00699 0.00709 1.90494 A29 1.92386 -0.00004 0.00000 -0.01069 -0.01032 1.91353 A30 1.84087 -0.00013 0.00000 0.00200 0.00191 1.84279 A31 2.31587 0.00837 0.00000 0.01473 0.01444 2.33031 A32 1.89939 -0.00930 0.00000 -0.01366 -0.01349 1.88590 A33 2.02966 0.00100 0.00000 -0.01491 -0.01588 2.01378 A34 1.83754 -0.00159 0.00000 -0.02957 -0.03088 1.80666 A35 1.96560 0.00019 0.00000 -0.00763 -0.00732 1.95828 A36 1.95500 0.00036 0.00000 0.02531 0.02559 1.98060 A37 1.90658 0.00035 0.00000 0.00021 -0.00022 1.90636 A38 1.93249 0.00108 0.00000 0.01372 0.01472 1.94721 A39 1.86722 -0.00033 0.00000 -0.00191 -0.00209 1.86513 A40 2.02896 0.00076 0.00000 0.00090 0.00069 2.02965 A41 1.88798 -0.00063 0.00000 -0.00977 -0.01012 1.87786 A42 1.88446 0.00020 0.00000 0.00924 0.00972 1.89418 A43 1.90074 -0.00050 0.00000 0.00243 0.00231 1.90304 A44 1.89157 0.00016 0.00000 -0.00101 -0.00081 1.89076 A45 1.86349 -0.00003 0.00000 -0.00200 -0.00200 1.86149 A46 1.98966 0.00013 0.00000 0.02719 0.02586 2.01553 A47 1.91389 -0.00057 0.00000 -0.00284 -0.00344 1.91045 A48 1.89679 0.00069 0.00000 -0.01076 -0.00951 1.88727 A49 1.89876 0.00029 0.00000 0.00429 0.00497 1.90373 A50 1.90069 -0.00049 0.00000 -0.01796 -0.01793 1.88276 A51 1.85960 -0.00007 0.00000 -0.00189 -0.00211 1.85749 A52 1.77115 0.00006 0.00000 -0.01120 -0.01110 1.76005 A53 1.89353 0.00064 0.00000 0.04311 0.04256 1.93609 A54 1.95974 0.00024 0.00000 -0.02230 -0.02235 1.93739 A55 1.95563 0.00049 0.00000 0.01704 0.01753 1.97316 A56 2.00936 -0.00108 0.00000 -0.01338 -0.01484 1.99453 A57 1.87211 -0.00022 0.00000 -0.00922 -0.00880 1.86331 A58 1.92097 -0.00205 0.00000 -0.01793 -0.02158 1.89939 A59 2.06719 0.00130 0.00000 0.08495 0.07528 2.14248 A60 1.99705 0.00265 0.00000 0.09678 0.08792 2.08497 D1 0.50886 -0.00011 0.00000 -0.12401 -0.12442 0.38444 D2 -2.52094 -0.00017 0.00000 -0.10571 -0.10596 -2.62690 D3 -2.48675 0.00032 0.00000 -0.08985 -0.08991 -2.57665 D4 0.76664 0.00026 0.00000 -0.07156 -0.07145 0.69519 D5 -0.24790 0.00029 0.00000 -0.01226 -0.01196 -0.25985 D6 1.85402 0.00050 0.00000 -0.00221 -0.00204 1.85198 D7 -2.42646 0.00071 0.00000 0.00022 0.00056 -2.42590 D8 2.75782 -0.00037 0.00000 -0.04386 -0.04385 2.71397 D9 -1.42345 -0.00016 0.00000 -0.03381 -0.03393 -1.45738 D10 0.57926 0.00004 0.00000 -0.03137 -0.03133 0.54793 D11 0.03875 0.00079 0.00000 0.17342 0.17332 0.21207 D12 -2.09748 0.00103 0.00000 0.20103 0.20135 -1.89614 D13 2.16531 0.00033 0.00000 0.19218 0.19195 2.35726 D14 3.04440 -0.00039 0.00000 0.15357 0.15352 -3.08527 D15 0.90816 -0.00015 0.00000 0.18119 0.18155 1.08971 D16 -1.11222 -0.00085 0.00000 0.17234 0.17215 -0.94008 D17 -3.13461 -0.00113 0.00000 -0.00502 -0.00526 -3.13987 D18 0.32079 -0.00081 0.00000 0.05425 0.05403 0.37481 D19 0.12698 -0.00085 0.00000 0.01313 0.01335 0.14033 D20 -2.70081 -0.00053 0.00000 0.07239 0.07263 -2.62817 D21 -0.78886 -0.00035 0.00000 -0.09996 -0.09914 -0.88800 D22 1.32458 -0.00055 0.00000 -0.10965 -0.10944 1.21514 D23 -2.92589 -0.00026 0.00000 -0.10933 -0.10880 -3.03469 D24 1.34209 -0.00042 0.00000 -0.13195 -0.13179 1.21030 D25 -2.82766 -0.00061 0.00000 -0.14164 -0.14208 -2.96974 D26 -0.79494 -0.00033 0.00000 -0.14132 -0.14145 -0.93639 D27 -2.90999 0.00012 0.00000 -0.12589 -0.12518 -3.03517 D28 -0.79655 -0.00008 0.00000 -0.13558 -0.13547 -0.93202 D29 1.23617 0.00021 0.00000 -0.13526 -0.13483 1.10133 D30 1.04133 -0.00155 0.00000 -0.03123 -0.03161 1.00972 D31 -3.10936 -0.00120 0.00000 -0.04737 -0.04760 3.12622 D32 -1.08497 -0.00080 0.00000 -0.04570 -0.04582 -1.13079 D33 -1.07346 -0.00062 0.00000 -0.02144 -0.02137 -1.09483 D34 1.05904 -0.00028 0.00000 -0.03758 -0.03737 1.02167 D35 3.08343 0.00013 0.00000 -0.03590 -0.03558 3.04784 D36 -3.10533 -0.00086 0.00000 -0.02272 -0.02297 -3.12830 D37 -0.97284 -0.00052 0.00000 -0.03886 -0.03897 -1.01180 D38 1.05155 -0.00012 0.00000 -0.03719 -0.03718 1.01437 D39 -0.50036 -0.00067 0.00000 0.07156 0.07184 -0.42852 D40 -2.58979 -0.00062 0.00000 0.06542 0.06568 -2.52411 D41 1.68334 -0.00077 0.00000 0.06492 0.06508 1.74841 D42 -2.63130 -0.00054 0.00000 0.09064 0.09078 -2.54051 D43 1.56245 -0.00049 0.00000 0.08450 0.08463 1.64708 D44 -0.44760 -0.00064 0.00000 0.08400 0.08402 -0.36358 D45 1.62711 -0.00073 0.00000 0.08875 0.08876 1.71587 D46 -0.46232 -0.00068 0.00000 0.08261 0.08260 -0.37972 D47 -2.47238 -0.00083 0.00000 0.08212 0.08200 -2.39038 D48 -1.88644 0.00256 0.00000 0.13380 0.13421 -1.75222 D49 0.18949 0.00209 0.00000 0.11137 0.11146 0.30095 D50 2.29523 0.00206 0.00000 0.12174 0.12208 2.41731 D51 0.92322 0.00095 0.00000 0.07179 0.07249 0.99571 D52 2.99914 0.00048 0.00000 0.04936 0.04974 3.04888 D53 -1.17830 0.00045 0.00000 0.05972 0.06036 -1.11795 D54 1.59704 -0.00047 0.00000 -0.13075 -0.13099 1.46605 D55 -2.34218 0.00269 0.00000 0.08661 0.08800 -2.25418 D56 -1.28870 -0.00210 0.00000 -0.08846 -0.08994 -1.37864 D57 1.05527 0.00106 0.00000 0.12890 0.12905 1.18432 D58 -0.67572 0.00033 0.00000 -0.00745 -0.00683 -0.68255 D59 1.46802 -0.00029 0.00000 -0.01140 -0.01135 1.45667 D60 -2.80460 -0.00055 0.00000 -0.01398 -0.01394 -2.81853 D61 -2.79065 0.00083 0.00000 0.01843 0.01902 -2.77163 D62 -0.64692 0.00020 0.00000 0.01448 0.01450 -0.63241 D63 1.36365 -0.00005 0.00000 0.01190 0.01191 1.37556 D64 1.44056 0.00039 0.00000 0.01253 0.01292 1.45349 D65 -2.69889 -0.00024 0.00000 0.00858 0.00841 -2.69048 D66 -0.68832 -0.00050 0.00000 0.00599 0.00582 -0.68250 D67 0.79023 -0.00061 0.00000 -0.03927 -0.04013 0.75010 D68 2.92371 -0.00057 0.00000 -0.01670 -0.01761 2.90610 D69 -1.33307 -0.00058 0.00000 -0.02658 -0.02728 -1.36035 D70 -1.34683 0.00008 0.00000 -0.02890 -0.02905 -1.37588 D71 0.78666 0.00013 0.00000 -0.00633 -0.00654 0.78012 D72 2.81306 0.00012 0.00000 -0.01622 -0.01620 2.79686 D73 2.91535 0.00030 0.00000 -0.02729 -0.02747 2.88788 D74 -1.23435 0.00034 0.00000 -0.00472 -0.00496 -1.23931 D75 0.79205 0.00033 0.00000 -0.01461 -0.01462 0.77743 D76 -0.95815 -0.00089 0.00000 0.04015 0.03876 -0.91939 D77 1.10402 -0.00004 0.00000 0.07161 0.07114 1.17516 D78 -3.11312 0.00024 0.00000 0.07465 0.07376 -3.03936 D79 -3.09993 -0.00046 0.00000 0.02185 0.02101 -3.07892 D80 -1.03776 0.00038 0.00000 0.05330 0.05339 -0.98437 D81 1.02829 0.00067 0.00000 0.05635 0.05601 1.08430 D82 1.16299 -0.00027 0.00000 0.03151 0.03051 1.19350 D83 -3.05803 0.00057 0.00000 0.06296 0.06289 -2.99513 D84 -0.99198 0.00086 0.00000 0.06600 0.06552 -0.92647 D85 1.17401 0.00014 0.00000 0.00159 0.00204 1.17604 D86 -1.20449 -0.00232 0.00000 -0.20323 -0.20455 -1.40904 D87 -0.84286 -0.00084 0.00000 -0.04932 -0.04891 -0.89177 D88 3.06183 -0.00330 0.00000 -0.25414 -0.25550 2.80633 D89 -2.98842 -0.00009 0.00000 -0.04028 -0.03955 -3.02797 D90 0.91627 -0.00256 0.00000 -0.24510 -0.24614 0.67013 Item Value Threshold Converged? Maximum Force 0.026457 0.000450 NO RMS Force 0.002807 0.000300 NO Maximum Displacement 0.504552 0.001800 NO RMS Displacement 0.100372 0.001200 NO Predicted change in Energy=-6.178158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074733 -0.926462 0.801357 2 6 0 -0.622371 0.326088 0.435986 3 6 0 -1.419552 1.253182 -0.422324 4 6 0 -2.859605 0.745432 -0.556162 5 6 0 -2.886462 -0.730030 -0.980026 6 6 0 -2.127801 -1.639504 0.009387 7 1 0 -3.378733 0.854103 0.417679 8 1 0 -3.939389 -1.063251 -1.050204 9 1 0 -1.625002 -2.456185 -0.557065 10 6 0 0.707010 0.470835 0.846774 11 6 0 1.693334 1.568557 0.737916 12 6 0 2.591675 1.135815 -0.475642 13 6 0 2.928564 -0.374864 -0.576744 14 6 0 1.737634 -1.350221 -0.297368 15 6 0 1.264654 -0.844382 1.024930 16 1 0 1.215150 2.538597 0.509168 17 1 0 2.077352 1.453898 -1.402867 18 1 0 3.346307 -0.592336 -1.574469 19 1 0 0.969789 -1.273813 -1.090361 20 1 0 -2.850167 -2.143781 0.680160 21 1 0 -2.458795 -0.842330 -1.992754 22 1 0 -3.421517 1.366186 -1.276295 23 1 0 -0.944779 1.316436 -1.425264 24 1 0 2.079037 -2.396700 -0.285857 25 1 0 3.730383 -0.599022 0.154300 26 1 0 3.539762 1.700924 -0.429673 27 1 0 2.290974 1.714438 1.652826 28 1 0 -1.404136 2.281240 -0.012500 29 1 0 1.785430 -1.143224 1.927262 30 1 0 -0.821933 -1.386602 1.753198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380945 0.000000 3 C 2.523320 1.493886 0.000000 4 C 2.797116 2.483027 1.532799 0.000000 5 C 2.548387 2.871687 2.529028 1.535373 0.000000 6 C 1.498198 2.512342 3.009256 2.557988 1.543259 7 H 2.937012 2.806540 2.168699 1.108904 2.169190 8 H 3.413684 3.891225 3.479895 2.163642 1.106623 9 H 2.118528 3.119690 3.717495 3.431414 2.179401 10 C 2.264753 1.398911 2.597103 3.842443 4.206224 11 C 3.727109 2.645256 3.337017 4.804313 5.404568 12 C 4.396164 3.437559 4.013298 5.465833 5.809111 13 C 4.269638 3.758469 4.645481 5.895624 5.839803 14 C 3.048963 2.986209 4.094038 5.058986 4.715181 15 C 2.351479 2.297329 3.701254 4.694345 4.611366 16 H 4.163600 2.876983 3.075975 4.577553 5.452049 17 H 4.523312 3.455696 3.637319 5.058890 5.439465 18 H 5.030087 4.542668 5.238968 6.429612 6.262566 19 H 2.807012 2.724774 3.541317 4.361992 3.895965 20 H 2.156090 3.335109 3.847270 3.142632 2.180878 21 H 3.119257 3.261354 2.817347 2.178402 1.105047 22 H 3.883332 3.442227 2.179426 1.104388 2.183616 23 H 3.163119 2.132835 1.111440 2.178977 2.855940 24 H 3.645532 3.902851 5.057706 5.859714 5.283545 25 H 4.859531 4.458884 5.503180 6.763154 6.714648 26 H 5.450886 4.467985 4.979490 6.471542 6.892661 27 H 4.362033 3.449028 4.276331 5.687447 6.301839 28 H 3.325691 2.152885 1.106841 2.184642 3.493014 29 H 3.081424 3.190656 4.640606 5.595602 5.518118 30 H 1.087032 2.169834 3.472535 3.745774 3.487676 6 7 8 9 10 6 C 0.000000 7 H 2.819505 0.000000 8 H 2.176385 2.478964 0.000000 9 H 1.113842 3.870879 2.745876 0.000000 10 C 3.631928 4.126052 5.247948 3.997061 0.000000 11 C 5.042171 5.132139 6.469262 5.374652 1.479757 12 C 5.496463 6.043439 6.915259 5.539807 2.396445 13 C 5.244968 6.502401 6.918584 5.006720 2.770724 14 C 3.888364 5.616720 5.733909 3.549356 2.384846 15 C 3.629366 4.981430 5.606795 3.667524 1.439619 16 H 5.374163 4.893837 6.478751 5.843900 2.155881 17 H 5.408041 5.782992 6.531583 5.450831 2.811607 18 H 5.794050 7.161494 7.319698 5.405826 3.736126 19 H 3.307300 5.070685 4.913855 2.900922 2.620180 20 H 1.107269 3.055420 2.312598 1.768998 4.417860 21 H 2.180278 3.087776 1.769002 2.315370 4.450802 22 H 3.515800 1.770199 2.494288 4.284306 4.727981 23 H 3.492184 3.087769 3.843341 3.930540 2.933531 24 H 4.284624 6.391396 6.211583 3.714432 3.374622 25 H 5.951632 7.260886 7.777644 5.712727 3.280991 26 H 6.593368 7.021444 7.997713 6.631182 3.341695 27 H 5.785792 5.866118 7.337530 6.132910 2.169149 28 H 3.987029 2.474026 4.323188 4.773734 2.910817 29 H 4.386105 5.739053 6.453313 4.418913 2.221628 30 H 2.193201 3.652615 4.205015 2.669503 2.570864 11 12 13 14 15 11 C 0.000000 12 C 1.570671 0.000000 13 C 2.651605 1.551086 0.000000 14 C 3.097263 2.634680 1.564508 0.000000 15 C 2.467472 2.816715 2.356779 1.492667 0.000000 16 H 1.105424 2.198288 3.550105 4.005794 3.422427 17 H 2.177974 1.107001 2.179773 3.033252 3.440460 18 H 3.570561 2.182520 1.103294 2.189338 3.339713 19 H 3.456181 2.968957 2.215561 1.106465 2.178489 20 H 5.867555 6.457962 6.172731 4.757439 4.328864 21 H 5.523505 5.632222 5.589923 4.554372 4.792754 22 H 5.500882 6.070634 6.621492 5.912192 5.669431 23 H 3.420899 3.666185 4.310831 3.946967 3.943879 24 H 4.113410 3.574560 2.212268 1.100822 2.188853 25 H 3.031267 2.168673 1.107965 2.177005 2.626408 26 H 2.188626 1.104685 2.168891 3.546075 3.710872 27 H 1.102503 2.226118 3.121327 3.674448 2.827568 28 H 3.265786 4.182464 5.113272 4.810341 4.238893 29 H 2.962563 3.408519 2.857828 2.234750 1.083843 30 H 4.011275 4.794062 4.529731 3.279867 2.275570 16 17 18 19 20 16 H 0.000000 17 H 2.361322 0.000000 18 H 4.322744 2.413870 0.000000 19 H 4.141638 2.960534 2.519248 0.000000 20 H 6.203282 6.446917 6.773967 4.299262 0.000000 21 H 5.584635 5.118325 5.825518 3.571509 2.998569 22 H 5.105007 5.501025 7.051820 5.127157 4.058821 23 H 3.146584 3.025338 4.698839 3.238383 4.476206 24 H 5.073019 4.009341 2.553864 1.771591 5.029336 25 H 4.036952 3.061333 1.770932 3.102484 6.779857 26 H 2.643282 1.773914 2.570413 3.986268 7.539541 27 H 1.773299 3.074211 4.104919 4.266175 6.501021 28 H 2.683100 3.839059 5.767486 4.408595 4.706548 29 H 3.986479 4.233204 3.873233 3.128637 4.903584 30 H 4.593963 5.141501 5.392443 3.362858 2.416292 21 22 23 24 25 21 H 0.000000 22 H 2.513502 0.000000 23 H 2.697140 2.481713 0.000000 24 H 5.091314 6.737684 4.922306 0.000000 25 H 6.555529 7.553696 5.293500 2.480389 0.000000 26 H 6.700302 7.020557 4.609787 4.352576 2.380570 27 H 6.510577 6.429119 4.483652 4.550260 3.109594 28 H 3.845829 2.550358 1.771372 5.838694 5.889569 29 H 5.785370 6.608495 4.974273 2.560333 2.687452 30 H 4.124040 4.849073 4.174221 3.686960 4.888797 26 27 28 29 30 26 H 0.000000 27 H 2.428262 0.000000 28 H 4.995291 4.092482 0.000000 29 H 4.089255 2.914982 5.065862 0.000000 30 H 5.772532 4.395078 4.112142 2.624475 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096300 -0.829133 -0.846095 2 6 0 0.537159 0.390273 -0.518345 3 6 0 1.292479 1.455221 0.207652 4 6 0 2.786677 1.115219 0.242931 5 6 0 3.014338 -0.315554 0.751292 6 6 0 2.284420 -1.368085 -0.109549 7 1 0 3.208599 1.210380 -0.778144 8 1 0 4.100297 -0.528374 0.747263 9 1 0 1.925045 -2.192221 0.547940 10 6 0 -0.829255 0.362710 -0.816850 11 6 0 -1.920739 1.353418 -0.687080 12 6 0 -2.661981 0.913031 0.625789 13 6 0 -2.817023 -0.614224 0.847869 14 6 0 -1.550713 -1.473606 0.522902 15 6 0 -1.247837 -1.013887 -0.864535 16 1 0 -1.537787 2.382708 -0.561100 17 1 0 -2.112464 1.348512 1.482433 18 1 0 -3.124329 -0.804764 1.890230 19 1 0 -0.733922 -1.260068 1.238107 20 1 0 3.001542 -1.837845 -0.810341 21 1 0 2.686582 -0.401799 1.803084 22 1 0 3.332216 1.841476 0.871111 23 1 0 0.897489 1.537359 1.243285 24 1 0 -1.771782 -2.548848 0.605314 25 1 0 -3.645722 -0.973598 0.206234 26 1 0 -3.668273 1.368755 0.630482 27 1 0 -2.604040 1.370027 -1.552145 28 1 0 1.127725 2.444476 -0.260672 29 1 0 -1.803870 -1.429233 -1.697019 30 1 0 0.819744 -1.379224 -1.741950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7959100 0.6431680 0.5617964 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6536697656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.008102 -0.007122 -0.007689 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903492060464E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0021 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 -0.010423401 -0.012700015 0.004208310 2 6 0.003609114 0.010124946 -0.006429301 3 6 0.002555781 0.000899972 -0.002547606 4 6 -0.001993874 0.000043231 0.000687946 5 6 -0.001468261 -0.000669083 0.001458236 6 6 0.000368143 0.000515860 -0.001497720 7 1 -0.000233734 0.000273747 -0.000214462 8 1 0.000337567 -0.000793692 -0.000808950 9 1 -0.001063706 0.000015295 0.000549233 10 6 0.006370662 -0.004860942 0.008819550 11 6 -0.000793690 -0.001082040 -0.004700152 12 6 -0.000357346 0.000080045 0.000215051 13 6 0.001352720 0.001544988 0.000079656 14 6 0.001045002 -0.001113150 0.001889800 15 6 -0.003167373 0.008280842 0.000560144 16 1 0.000622171 0.000323750 0.001343060 17 1 0.000179900 -0.001008442 0.000483371 18 1 -0.000769850 0.000564696 -0.000234324 19 1 0.001265335 0.000135394 -0.000233110 20 1 0.000308327 0.000702822 0.000787079 21 1 0.000610953 0.000766350 0.000068130 22 1 0.000214654 -0.000420481 -0.000434923 23 1 -0.000166358 0.000712382 0.000319965 24 1 0.000273356 0.000233421 0.000645759 25 1 0.000451117 -0.000343758 -0.000708994 26 1 -0.000506117 0.000323603 -0.000031496 27 1 0.000685731 -0.001923114 -0.000311546 28 1 0.000221100 -0.000477014 0.000722508 29 1 -0.000038028 0.001956157 -0.004144527 30 1 0.000510103 -0.002105770 -0.000540686 ------------------------------------------------------------------- Cartesian Forces: Max 0.012700015 RMS 0.002926003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016859240 RMS 0.002119420 Search for a saddle point. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02652 0.00025 0.00245 0.00298 0.00360 Eigenvalues --- 0.00797 0.00896 0.01426 0.01520 0.01827 Eigenvalues --- 0.02372 0.02803 0.02956 0.03055 0.03066 Eigenvalues --- 0.03122 0.03133 0.03320 0.03368 0.03394 Eigenvalues --- 0.03447 0.03813 0.03975 0.04454 0.04478 Eigenvalues --- 0.04716 0.05762 0.05887 0.06029 0.06635 Eigenvalues --- 0.06659 0.06745 0.06858 0.06912 0.07140 Eigenvalues --- 0.07203 0.07271 0.07314 0.07567 0.07855 Eigenvalues --- 0.08409 0.08936 0.09483 0.09531 0.09767 Eigenvalues --- 0.12075 0.12621 0.12895 0.13848 0.14894 Eigenvalues --- 0.16025 0.16450 0.24053 0.24364 0.24423 Eigenvalues --- 0.24510 0.25093 0.25300 0.25387 0.25403 Eigenvalues --- 0.25433 0.25435 0.25450 0.25496 0.25568 Eigenvalues --- 0.26090 0.26340 0.26834 0.27111 0.27421 Eigenvalues --- 0.27880 0.30486 0.31390 0.34207 0.34380 Eigenvalues --- 0.34688 0.35524 0.36036 0.37975 0.41013 Eigenvalues --- 0.43068 0.44111 0.48011 0.73958 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D14 D16 1 0.34302 0.27273 0.24785 -0.24575 -0.22999 D15 D54 D8 D1 D10 1 -0.22407 0.18943 -0.18794 0.17755 -0.17127 RFO step: Lambda0=1.276983451D-03 Lambda=-3.58053541D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07062571 RMS(Int)= 0.00184507 Iteration 2 RMS(Cart)= 0.00280900 RMS(Int)= 0.00041580 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00041580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60961 0.01686 0.00000 0.05727 0.05704 2.66665 R2 2.83118 -0.00025 0.00000 -0.00396 -0.00400 2.82719 R3 2.05419 0.00054 0.00000 -0.00375 -0.00375 2.05044 R4 2.82304 0.00095 0.00000 -0.00325 -0.00336 2.81968 R5 2.64356 0.00769 0.00000 -0.02059 -0.02059 2.62297 R6 2.89657 0.00267 0.00000 0.00784 0.00802 2.90459 R7 2.10032 -0.00032 0.00000 -0.00353 -0.00353 2.09678 R8 2.09163 -0.00017 0.00000 0.00123 0.00123 2.09286 R9 2.90143 0.00018 0.00000 0.00024 0.00027 2.90170 R10 2.09553 -0.00005 0.00000 -0.00203 -0.00203 2.09349 R11 2.08699 -0.00006 0.00000 0.00028 0.00028 2.08728 R12 2.91634 -0.00033 0.00000 -0.00220 -0.00207 2.91427 R13 2.09122 -0.00003 0.00000 -0.00117 -0.00117 2.09005 R14 2.08824 0.00010 0.00000 0.00256 0.00256 2.09079 R15 2.10486 -0.00077 0.00000 -0.00338 -0.00338 2.10148 R16 2.09244 -0.00004 0.00000 0.00166 0.00166 2.09409 R17 2.79633 -0.00017 0.00000 0.00128 0.00162 2.79796 R18 2.72049 -0.00837 0.00000 -0.01058 -0.01113 2.70935 R19 2.96814 -0.00120 0.00000 -0.01467 -0.01446 2.95368 R20 2.08895 -0.00026 0.00000 -0.00319 -0.00319 2.08575 R21 2.08343 -0.00014 0.00000 0.00510 0.00510 2.08853 R22 2.93113 -0.00228 0.00000 -0.00850 -0.00809 2.92304 R23 2.09193 -0.00078 0.00000 -0.00345 -0.00345 2.08848 R24 2.08755 -0.00027 0.00000 0.00028 0.00028 2.08783 R25 2.95649 0.00013 0.00000 -0.00089 -0.00127 2.95522 R26 2.08492 -0.00019 0.00000 0.00079 0.00079 2.08572 R27 2.09375 -0.00007 0.00000 -0.00180 -0.00180 2.09196 R28 2.82073 0.00028 0.00000 0.00681 0.00674 2.82747 R29 2.09092 -0.00070 0.00000 -0.00162 -0.00162 2.08930 R30 2.08025 -0.00013 0.00000 0.00057 0.00057 2.08082 R31 2.04817 -0.00401 0.00000 -0.01021 -0.01021 2.03795 A1 2.12007 -0.00086 0.00000 -0.02192 -0.02243 2.09764 A2 2.14056 0.00193 0.00000 0.01399 0.01414 2.15471 A3 2.00962 -0.00104 0.00000 0.00587 0.00609 2.01571 A4 2.14136 -0.00370 0.00000 -0.00114 -0.00183 2.13953 A5 1.90440 0.01078 0.00000 -0.00821 -0.00789 1.89651 A6 2.22889 -0.00704 0.00000 0.01024 0.01058 2.23947 A7 1.92403 0.00154 0.00000 0.00019 -0.00011 1.92392 A8 1.90268 -0.00039 0.00000 0.00871 0.00868 1.91137 A9 1.93505 -0.00083 0.00000 -0.00963 -0.00947 1.92558 A10 1.91918 0.00014 0.00000 0.00467 0.00473 1.92392 A11 1.93167 -0.00068 0.00000 -0.00266 -0.00264 1.92904 A12 1.84971 0.00016 0.00000 -0.00100 -0.00101 1.84870 A13 1.93785 0.00113 0.00000 -0.00051 -0.00080 1.93705 A14 1.90781 0.00004 0.00000 0.00342 0.00360 1.91142 A15 1.92704 -0.00058 0.00000 -0.00376 -0.00379 1.92325 A16 1.90543 -0.00047 0.00000 0.00422 0.00421 1.90965 A17 1.92968 -0.00039 0.00000 -0.00554 -0.00538 1.92431 A18 1.85393 0.00022 0.00000 0.00250 0.00247 1.85640 A19 1.96139 0.00090 0.00000 0.00603 0.00589 1.96728 A20 1.90024 0.00037 0.00000 0.00877 0.00894 1.90918 A21 1.92186 -0.00081 0.00000 -0.01091 -0.01102 1.91083 A22 1.90810 -0.00061 0.00000 0.00106 0.00091 1.90901 A23 1.91496 0.00002 0.00000 -0.00355 -0.00342 1.91155 A24 1.85409 0.00009 0.00000 -0.00165 -0.00163 1.85245 A25 1.98665 0.00146 0.00000 0.00143 0.00121 1.98786 A26 1.87601 -0.00005 0.00000 0.00770 0.00793 1.88394 A27 1.93379 -0.00111 0.00000 -0.00906 -0.00915 1.92464 A28 1.90494 -0.00057 0.00000 -0.00118 -0.00128 1.90366 A29 1.91353 0.00002 0.00000 0.00377 0.00397 1.91751 A30 1.84279 0.00015 0.00000 -0.00284 -0.00285 1.83993 A31 2.33031 -0.00610 0.00000 -0.00368 -0.00346 2.32686 A32 1.88590 0.00749 0.00000 -0.01019 -0.01013 1.87577 A33 2.01378 -0.00188 0.00000 -0.00034 -0.00173 2.01205 A34 1.80666 0.00278 0.00000 0.02060 0.01945 1.82611 A35 1.95828 -0.00118 0.00000 0.00682 0.00633 1.96462 A36 1.98060 -0.00049 0.00000 -0.02185 -0.02118 1.95942 A37 1.90636 -0.00009 0.00000 0.01605 0.01654 1.92290 A38 1.94721 -0.00164 0.00000 -0.02019 -0.02028 1.92693 A39 1.86513 0.00057 0.00000 -0.00025 -0.00027 1.86486 A40 2.02965 -0.00165 0.00000 -0.01371 -0.01474 2.01491 A41 1.87786 0.00064 0.00000 0.01187 0.01185 1.88971 A42 1.89418 0.00039 0.00000 -0.00374 -0.00311 1.89107 A43 1.90304 0.00082 0.00000 -0.00005 0.00059 1.90363 A44 1.89076 0.00005 0.00000 0.00482 0.00477 1.89553 A45 1.86149 -0.00015 0.00000 0.00194 0.00179 1.86328 A46 2.01553 -0.00073 0.00000 -0.00674 -0.00815 2.00738 A47 1.91045 0.00061 0.00000 -0.00172 -0.00150 1.90895 A48 1.88727 -0.00029 0.00000 0.00722 0.00775 1.89502 A49 1.90373 0.00018 0.00000 -0.00710 -0.00638 1.89735 A50 1.88276 0.00036 0.00000 0.00899 0.00907 1.89184 A51 1.85749 -0.00010 0.00000 0.00019 0.00001 1.85750 A52 1.76005 0.00081 0.00000 0.04836 0.04639 1.80644 A53 1.93609 -0.00050 0.00000 -0.02207 -0.02200 1.91409 A54 1.93739 -0.00064 0.00000 -0.00846 -0.00740 1.92999 A55 1.97316 -0.00052 0.00000 -0.00833 -0.00741 1.96574 A56 1.99453 0.00042 0.00000 -0.01460 -0.01423 1.98030 A57 1.86331 0.00037 0.00000 0.00467 0.00411 1.86742 A58 1.89939 0.00230 0.00000 0.04319 0.04113 1.94052 A59 2.14248 -0.00050 0.00000 -0.00764 -0.00700 2.13548 A60 2.08497 -0.00226 0.00000 -0.04742 -0.04641 2.03856 D1 0.38444 -0.00076 0.00000 0.07197 0.07190 0.45634 D2 -2.62690 -0.00069 0.00000 0.06444 0.06439 -2.56251 D3 -2.57665 -0.00083 0.00000 0.08575 0.08590 -2.49075 D4 0.69519 -0.00076 0.00000 0.07822 0.07840 0.77359 D5 -0.25985 0.00010 0.00000 -0.04329 -0.04304 -0.30290 D6 1.85198 0.00027 0.00000 -0.03845 -0.03826 1.81372 D7 -2.42590 -0.00016 0.00000 -0.04223 -0.04202 -2.46792 D8 2.71397 0.00046 0.00000 -0.05503 -0.05489 2.65909 D9 -1.45738 0.00062 0.00000 -0.05018 -0.05010 -1.50749 D10 0.54793 0.00020 0.00000 -0.05396 -0.05386 0.49406 D11 0.21207 0.00008 0.00000 -0.05588 -0.05589 0.15618 D12 -1.89614 -0.00080 0.00000 -0.06728 -0.06726 -1.96339 D13 2.35726 -0.00029 0.00000 -0.06574 -0.06572 2.29154 D14 -3.08527 0.00144 0.00000 -0.04855 -0.04853 -3.13379 D15 1.08971 0.00056 0.00000 -0.05995 -0.05989 1.02982 D16 -0.94008 0.00107 0.00000 -0.05841 -0.05836 -0.99844 D17 -3.13987 0.00000 0.00000 -0.07811 -0.07841 3.06490 D18 0.37481 0.00125 0.00000 -0.02969 -0.02945 0.34536 D19 0.14033 -0.00036 0.00000 -0.08492 -0.08516 0.05517 D20 -2.62817 0.00089 0.00000 -0.03649 -0.03620 -2.66437 D21 -0.88800 -0.00011 0.00000 0.01750 0.01766 -0.87034 D22 1.21514 0.00005 0.00000 0.02467 0.02476 1.23991 D23 -3.03469 0.00000 0.00000 0.02755 0.02768 -3.00701 D24 1.21030 0.00047 0.00000 0.03140 0.03145 1.24175 D25 -2.96974 0.00063 0.00000 0.03857 0.03856 -2.93119 D26 -0.93639 0.00059 0.00000 0.04145 0.04148 -0.89491 D27 -3.03517 0.00035 0.00000 0.03142 0.03150 -3.00366 D28 -0.93202 0.00051 0.00000 0.03859 0.03861 -0.89341 D29 1.10133 0.00046 0.00000 0.04147 0.04153 1.14286 D30 1.00972 0.00039 0.00000 0.01024 0.01035 1.02007 D31 3.12622 0.00046 0.00000 0.02154 0.02167 -3.13529 D32 -1.13079 0.00033 0.00000 0.01849 0.01861 -1.11218 D33 -1.09483 -0.00007 0.00000 0.00355 0.00361 -1.09122 D34 1.02167 0.00000 0.00000 0.01485 0.01493 1.03660 D35 3.04784 -0.00013 0.00000 0.01180 0.01187 3.05972 D36 -3.12830 0.00017 0.00000 0.00120 0.00123 -3.12707 D37 -1.01180 0.00024 0.00000 0.01250 0.01256 -0.99925 D38 1.01437 0.00011 0.00000 0.00946 0.00950 1.02387 D39 -0.42852 0.00034 0.00000 0.00732 0.00762 -0.42090 D40 -2.52411 -0.00015 0.00000 -0.00260 -0.00239 -2.52651 D41 1.74841 -0.00002 0.00000 -0.00063 -0.00045 1.74796 D42 -2.54051 -0.00029 0.00000 -0.00847 -0.00830 -2.54882 D43 1.64708 -0.00078 0.00000 -0.01839 -0.01832 1.62876 D44 -0.36358 -0.00066 0.00000 -0.01641 -0.01638 -0.37996 D45 1.71587 -0.00006 0.00000 -0.00508 -0.00493 1.71094 D46 -0.37972 -0.00055 0.00000 -0.01500 -0.01494 -0.39466 D47 -2.39038 -0.00043 0.00000 -0.01302 -0.01300 -2.40338 D48 -1.75222 -0.00008 0.00000 0.06523 0.06469 -1.68753 D49 0.30095 0.00088 0.00000 0.09962 0.09949 0.40044 D50 2.41731 0.00038 0.00000 0.08825 0.08829 2.50560 D51 0.99571 -0.00002 0.00000 0.01253 0.01151 1.00722 D52 3.04888 0.00094 0.00000 0.04692 0.04631 3.09519 D53 -1.11795 0.00043 0.00000 0.03555 0.03511 -1.08283 D54 1.46605 -0.00021 0.00000 0.05787 0.05804 1.52409 D55 -2.25418 -0.00163 0.00000 0.02410 0.02370 -2.23048 D56 -1.37864 0.00226 0.00000 0.09674 0.09702 -1.28162 D57 1.18432 0.00084 0.00000 0.06297 0.06267 1.24699 D58 -0.68255 -0.00134 0.00000 -0.07567 -0.07593 -0.75848 D59 1.45667 -0.00090 0.00000 -0.07586 -0.07612 1.38055 D60 -2.81853 -0.00055 0.00000 -0.06933 -0.06944 -2.88798 D61 -2.77163 -0.00143 0.00000 -0.10232 -0.10261 -2.87424 D62 -0.63241 -0.00099 0.00000 -0.10251 -0.10280 -0.73521 D63 1.37556 -0.00063 0.00000 -0.09598 -0.09612 1.27944 D64 1.45349 -0.00108 0.00000 -0.09995 -0.10025 1.35323 D65 -2.69048 -0.00064 0.00000 -0.10014 -0.10044 -2.79092 D66 -0.68250 -0.00029 0.00000 -0.09361 -0.09377 -0.77627 D67 0.75010 0.00006 0.00000 0.03759 0.03694 0.78704 D68 2.90610 0.00025 0.00000 0.02177 0.02138 2.92748 D69 -1.36035 0.00030 0.00000 0.02504 0.02485 -1.33550 D70 -1.37588 -0.00027 0.00000 0.03169 0.03132 -1.34456 D71 0.78012 -0.00007 0.00000 0.01587 0.01575 0.79587 D72 2.79686 -0.00003 0.00000 0.01914 0.01923 2.81608 D73 2.88788 -0.00055 0.00000 0.02679 0.02627 2.91415 D74 -1.23931 -0.00035 0.00000 0.01098 0.01071 -1.22860 D75 0.77743 -0.00031 0.00000 0.01425 0.01418 0.79161 D76 -0.91939 0.00154 0.00000 0.04300 0.04315 -0.87624 D77 1.17516 0.00116 0.00000 0.05031 0.04998 1.22514 D78 -3.03936 0.00088 0.00000 0.03646 0.03662 -3.00274 D79 -3.07892 0.00112 0.00000 0.05593 0.05604 -3.02288 D80 -0.98437 0.00074 0.00000 0.06324 0.06287 -0.92150 D81 1.08430 0.00046 0.00000 0.04939 0.04951 1.13381 D82 1.19350 0.00095 0.00000 0.05459 0.05453 1.24803 D83 -2.99513 0.00057 0.00000 0.06190 0.06135 -2.93378 D84 -0.92647 0.00030 0.00000 0.04805 0.04800 -0.87847 D85 1.17604 -0.00004 0.00000 -0.08901 -0.09006 1.08598 D86 -1.40904 0.00072 0.00000 -0.07045 -0.07079 -1.47984 D87 -0.89177 0.00031 0.00000 -0.08776 -0.08814 -0.97991 D88 2.80633 0.00107 0.00000 -0.06921 -0.06887 2.73746 D89 -3.02797 -0.00010 0.00000 -0.07584 -0.07679 -3.10476 D90 0.67013 0.00066 0.00000 -0.05729 -0.05753 0.61260 Item Value Threshold Converged? Maximum Force 0.016859 0.000450 NO RMS Force 0.002119 0.000300 NO Maximum Displacement 0.273945 0.001800 NO RMS Displacement 0.071042 0.001200 NO Predicted change in Energy=-1.543564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086308 -0.926389 0.825609 2 6 0 -0.630816 0.360723 0.469015 3 6 0 -1.444306 1.301122 -0.355774 4 6 0 -2.868161 0.752018 -0.539124 5 6 0 -2.837626 -0.709031 -1.010514 6 6 0 -2.086490 -1.634846 -0.032287 7 1 0 -3.416680 0.817755 0.421133 8 1 0 -3.873350 -1.074786 -1.139926 9 1 0 -1.548045 -2.416096 -0.612280 10 6 0 0.692221 0.490078 0.868291 11 6 0 1.705523 1.555888 0.696556 12 6 0 2.542598 1.108334 -0.545231 13 6 0 2.923937 -0.390212 -0.584605 14 6 0 1.763521 -1.377332 -0.231602 15 6 0 1.218148 -0.831238 1.050219 16 1 0 1.252408 2.545546 0.513547 17 1 0 1.971083 1.359573 -1.457185 18 1 0 3.311485 -0.643209 -1.586594 19 1 0 1.015543 -1.378755 -1.045788 20 1 0 -2.812810 -2.184536 0.598816 21 1 0 -2.364777 -0.764739 -2.009229 22 1 0 -3.427098 1.374808 -1.260046 23 1 0 -0.958096 1.444053 -1.342848 24 1 0 2.144497 -2.406620 -0.142750 25 1 0 3.756039 -0.561138 0.125235 26 1 0 3.469519 1.708842 -0.574639 27 1 0 2.357191 1.660918 1.582990 28 1 0 -1.472080 2.302229 0.117042 29 1 0 1.714318 -1.134936 1.958300 30 1 0 -0.889310 -1.385001 1.789038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411131 0.000000 3 C 2.546691 1.492110 0.000000 4 C 2.802597 2.484988 1.537041 0.000000 5 C 2.546706 2.864156 2.531944 1.535515 0.000000 6 C 1.496082 2.520434 3.022740 2.562229 1.542164 7 H 2.938754 2.823510 2.174278 1.107830 2.171634 8 H 3.413643 3.894022 3.487132 2.169927 1.106006 9 H 2.121309 3.117889 3.727501 3.432930 2.176162 10 C 2.274064 1.388014 2.592465 3.837415 4.174637 11 C 3.738004 2.634136 3.330724 4.805382 5.355758 12 C 4.380441 3.414407 3.996057 5.422483 5.697905 13 C 4.284653 3.782894 4.689832 5.903826 5.786074 14 C 3.072877 3.040486 4.180872 5.106974 4.714222 15 C 2.317331 2.275355 3.689504 4.661613 4.550919 16 H 4.197774 2.884781 3.094604 4.615620 5.444576 17 H 4.447968 3.387894 3.589068 4.962887 5.253792 18 H 5.023893 4.557976 5.283265 6.421206 6.176388 19 H 2.850358 2.833886 3.702528 4.458706 3.911097 20 H 2.148296 3.355039 3.864434 3.149812 2.183500 21 H 3.113988 3.227224 2.801600 2.171441 1.106400 22 H 3.889057 3.440524 2.180504 1.104539 2.179937 23 H 3.215221 2.136250 1.109570 2.184773 2.877299 24 H 3.683328 3.966713 5.164518 5.938085 5.334452 25 H 4.906349 4.495833 5.544635 6.785704 6.692400 26 H 5.446164 4.440651 4.935566 6.409599 6.768765 27 H 4.373267 3.443782 4.282480 5.712597 6.271287 28 H 3.327892 2.145006 1.107493 2.186949 3.493391 29 H 3.028199 3.155095 4.611531 5.549490 5.451188 30 H 1.085047 2.203822 3.481881 3.728678 3.477120 6 7 8 9 10 6 C 0.000000 7 H 2.826703 0.000000 8 H 2.175639 2.495429 0.000000 9 H 1.112055 3.875246 2.735794 0.000000 10 C 3.612143 4.146130 5.227445 3.956858 0.000000 11 C 5.009127 5.182438 6.435599 5.298623 1.480616 12 C 5.405239 6.044112 6.803240 5.399950 2.409187 13 C 5.192162 6.532543 6.854206 4.909541 2.804705 14 C 3.863758 5.663829 5.717597 3.491478 2.417575 15 C 3.569067 4.959492 5.547919 3.595484 1.433727 16 H 5.377904 4.979376 6.489543 5.807573 2.159768 17 H 5.240304 5.731460 6.339098 5.230086 2.792731 18 H 5.704152 7.171722 7.211632 5.263786 3.764485 19 H 3.273434 5.159565 4.899238 2.799283 2.694582 20 H 1.108147 3.067569 2.319378 1.766353 4.417173 21 H 2.177804 3.085036 1.768505 2.312034 4.381771 22 H 3.516054 1.771095 2.492805 4.280349 4.720313 23 H 3.531355 3.090066 3.858035 3.972722 2.919376 24 H 4.302219 6.453003 6.243607 3.722286 3.394432 25 H 5.942458 7.310048 7.750616 5.667284 3.323277 26 H 6.507198 7.014651 7.873110 6.495573 3.358692 27 H 5.763461 5.949657 7.329256 6.057402 2.157263 28 H 3.987525 2.465279 4.330161 4.774962 2.921038 29 H 4.319547 5.701143 6.389418 4.346523 2.207594 30 H 2.193829 3.620897 4.192799 2.695073 2.620102 11 12 13 14 15 11 C 0.000000 12 C 1.563021 0.000000 13 C 2.629298 1.546806 0.000000 14 C 3.077112 2.623711 1.563835 0.000000 15 C 2.461905 2.839290 2.403512 1.496235 0.000000 16 H 1.103734 2.202540 3.552269 4.025600 3.419336 17 H 2.178913 1.105174 2.175103 3.005958 3.413743 18 H 3.553578 2.177964 1.103714 2.184292 3.371973 19 H 3.481948 2.961092 2.198153 1.105610 2.175792 20 H 5.866485 6.390010 6.126201 4.720591 4.275956 21 H 5.410537 5.452891 5.490020 4.536306 4.711899 22 H 5.495896 6.018242 6.626247 5.964436 5.637576 23 H 3.356567 3.606073 4.360005 4.074590 3.954714 24 H 4.074138 3.560250 2.206505 1.101123 2.182459 25 H 3.002136 2.170046 1.107015 2.182575 2.714672 26 H 2.179682 1.104833 2.168822 3.542961 3.763089 27 H 1.105200 2.206592 3.037565 3.588335 2.791434 28 H 3.315120 4.240476 5.202548 4.912213 4.234000 29 H 2.971970 3.462077 2.912758 2.203826 1.078438 30 H 4.071302 4.841852 4.600504 3.334751 2.300845 16 17 18 19 20 16 H 0.000000 17 H 2.409732 0.000000 18 H 4.338035 2.413412 0.000000 19 H 4.229393 2.929291 2.470800 0.000000 20 H 6.237542 6.298689 6.682716 4.243853 0.000000 21 H 5.514200 4.859746 5.693271 3.568164 3.003074 22 H 5.139458 5.401801 7.041841 5.231163 4.062221 23 H 3.089630 2.932628 4.758719 3.457129 4.514053 24 H 5.074494 3.992746 2.560501 1.773844 5.017383 25 H 4.008795 3.062556 1.770515 3.090326 6.783028 26 H 2.607643 1.773749 2.565380 3.972057 7.483518 27 H 1.773928 3.079375 4.033106 4.236756 6.518053 28 H 2.763920 3.901559 5.870304 4.592393 4.707517 29 H 3.980781 4.237221 3.919058 3.093910 4.841977 30 H 4.654356 5.123719 5.439838 3.415369 2.399111 21 22 23 24 25 21 H 0.000000 22 H 2.503489 0.000000 23 H 2.702142 2.471359 0.000000 24 H 5.149084 6.825702 5.088616 0.000000 25 H 6.485505 7.567321 5.329084 2.464688 0.000000 26 H 6.497357 6.938636 4.501559 4.345025 2.392641 27 H 6.409744 6.451566 4.427040 4.423605 3.003225 28 H 3.837215 2.564873 1.769724 5.943095 5.960887 29 H 5.702398 6.564352 4.968960 2.493321 2.803212 30 H 4.121718 4.832579 4.221018 3.738917 5.002626 26 27 28 29 30 26 H 0.000000 27 H 2.427948 0.000000 28 H 5.024931 4.150132 0.000000 29 H 4.193278 2.893258 5.035620 0.000000 30 H 5.844504 4.456438 4.090336 2.621080 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097081 -0.845522 -0.864426 2 6 0 0.544754 0.413733 -0.547404 3 6 0 1.322735 1.480485 0.147704 4 6 0 2.804386 1.082432 0.241311 5 6 0 2.957487 -0.339794 0.799557 6 6 0 2.227765 -1.396502 -0.054341 7 1 0 3.265962 1.134940 -0.764411 8 1 0 4.031572 -0.596169 0.861710 9 1 0 1.817690 -2.184359 0.614827 10 6 0 -0.811984 0.389877 -0.839425 11 6 0 -1.910047 1.363992 -0.645564 12 6 0 -2.597387 0.923901 0.687447 13 6 0 -2.822621 -0.597958 0.848146 14 6 0 -1.600841 -1.492201 0.456783 15 6 0 -1.215843 -0.984586 -0.897034 16 1 0 -1.545148 2.402222 -0.560968 17 1 0 -1.983589 1.289118 1.530820 18 1 0 -3.102512 -0.818382 1.892779 19 1 0 -0.794474 -1.367800 1.202887 20 1 0 2.953260 -1.916187 -0.711283 21 1 0 2.572999 -0.372574 1.836483 22 1 0 3.353448 1.802599 0.873684 23 1 0 0.904208 1.642944 1.162390 24 1 0 -1.882783 -2.556603 0.462040 25 1 0 -3.686940 -0.894472 0.223234 26 1 0 -3.574483 1.434461 0.760031 27 1 0 -2.636961 1.346751 -1.477890 28 1 0 1.212786 2.445534 -0.384398 29 1 0 -1.749358 -1.394503 -1.739861 30 1 0 0.871417 -1.384677 -1.778600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7647128 0.6496637 0.5663755 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6961528123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.002096 0.001585 0.005561 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.893006305279E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0021 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 0.006616358 0.000607530 -0.000771043 2 6 0.000442920 -0.001905499 0.000292660 3 6 -0.000538495 0.000052938 -0.000104090 4 6 -0.000145755 0.000263644 0.000082742 5 6 -0.000399039 -0.000273574 0.000150464 6 6 0.000379102 -0.000048723 0.000004094 7 1 0.000022536 0.000205248 -0.000036658 8 1 0.000165406 -0.000264417 -0.000363939 9 1 -0.000343647 -0.000586470 0.000084960 10 6 -0.002213943 0.004686428 -0.001816268 11 6 0.000127048 0.001190592 0.000491261 12 6 0.000155227 -0.000151617 0.000544146 13 6 -0.000049645 -0.000189391 0.001781437 14 6 -0.002015292 0.002177395 -0.000651362 15 6 -0.001810968 -0.008298215 -0.000984351 16 1 0.000458572 0.000342622 0.000205811 17 1 -0.000476009 -0.000308861 -0.000098841 18 1 -0.000270330 0.000314082 -0.000207584 19 1 -0.000058212 -0.000330005 -0.000201566 20 1 -0.000232231 0.000675596 0.000229136 21 1 0.000341999 0.000298105 0.000111771 22 1 0.000077339 -0.000136473 -0.000126016 23 1 -0.000093784 0.000110897 -0.000009985 24 1 -0.000148271 0.000060050 0.000540328 25 1 -0.000171397 -0.000366109 -0.000124713 26 1 -0.000150000 0.000367253 -0.000532354 27 1 0.000112943 -0.000649955 0.000132250 28 1 -0.000086388 -0.000155151 0.000252894 29 1 0.000277250 0.001202067 0.001021529 30 1 0.000026706 0.001110013 0.000103288 ------------------------------------------------------------------- Cartesian Forces: Max 0.008298215 RMS 0.001394971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008673547 RMS 0.001392012 Search for a saddle point. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03470 -0.00005 0.00226 0.00294 0.00361 Eigenvalues --- 0.00822 0.00904 0.01430 0.01526 0.01873 Eigenvalues --- 0.02371 0.02815 0.02965 0.03055 0.03066 Eigenvalues --- 0.03124 0.03134 0.03323 0.03369 0.03396 Eigenvalues --- 0.03450 0.03828 0.03977 0.04463 0.04481 Eigenvalues --- 0.04733 0.05794 0.05892 0.06056 0.06638 Eigenvalues --- 0.06664 0.06749 0.06859 0.06931 0.07146 Eigenvalues --- 0.07222 0.07281 0.07315 0.07575 0.07856 Eigenvalues --- 0.08437 0.08953 0.09494 0.09537 0.09776 Eigenvalues --- 0.12152 0.12652 0.12923 0.13907 0.15043 Eigenvalues --- 0.16078 0.16488 0.24088 0.24375 0.24430 Eigenvalues --- 0.24538 0.25125 0.25305 0.25394 0.25405 Eigenvalues --- 0.25433 0.25437 0.25455 0.25555 0.25633 Eigenvalues --- 0.26106 0.26367 0.26842 0.27170 0.27431 Eigenvalues --- 0.28025 0.30506 0.31401 0.34254 0.34443 Eigenvalues --- 0.34705 0.35581 0.36095 0.38017 0.41052 Eigenvalues --- 0.43134 0.44157 0.48035 0.74394 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D14 D16 1 0.34916 0.26819 0.26581 -0.25020 -0.23485 D15 D8 D1 D54 D9 1 -0.22836 -0.18878 0.18483 0.17766 -0.16849 RFO step: Lambda0=5.817633812D-04 Lambda=-2.16356316D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10430954 RMS(Int)= 0.00385638 Iteration 2 RMS(Cart)= 0.00543468 RMS(Int)= 0.00044576 Iteration 3 RMS(Cart)= 0.00001026 RMS(Int)= 0.00044569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66665 -0.00420 0.00000 -0.02113 -0.02096 2.64569 R2 2.82719 -0.00003 0.00000 0.00368 0.00346 2.83065 R3 2.05044 -0.00037 0.00000 0.00033 0.00033 2.05077 R4 2.81968 -0.00014 0.00000 0.00091 0.00111 2.82079 R5 2.62297 -0.00591 0.00000 0.02254 0.02254 2.64551 R6 2.90459 -0.00017 0.00000 -0.00166 -0.00169 2.90289 R7 2.09678 -0.00002 0.00000 -0.00060 -0.00060 2.09618 R8 2.09286 -0.00003 0.00000 0.00076 0.00076 2.09362 R9 2.90170 0.00071 0.00000 0.00077 0.00098 2.90268 R10 2.09349 -0.00003 0.00000 -0.00004 -0.00004 2.09345 R11 2.08728 -0.00003 0.00000 -0.00034 -0.00034 2.08693 R12 2.91427 0.00056 0.00000 0.00130 0.00099 2.91525 R13 2.09005 -0.00002 0.00000 -0.00136 -0.00136 2.08869 R14 2.09079 0.00003 0.00000 0.00065 0.00065 2.09144 R15 2.10148 0.00020 0.00000 0.00020 0.00020 2.10168 R16 2.09409 -0.00005 0.00000 -0.00014 -0.00014 2.09395 R17 2.79796 -0.00033 0.00000 -0.00067 -0.00094 2.79702 R18 2.70935 0.00311 0.00000 0.00479 0.00470 2.71405 R19 2.95368 -0.00050 0.00000 0.00329 0.00318 2.95686 R20 2.08575 0.00008 0.00000 -0.00399 -0.00399 2.08177 R21 2.08853 0.00011 0.00000 0.00072 0.00072 2.08924 R22 2.92304 0.00055 0.00000 -0.00009 0.00002 2.92306 R23 2.08848 0.00026 0.00000 0.00422 0.00422 2.09270 R24 2.08783 0.00009 0.00000 -0.00260 -0.00260 2.08523 R25 2.95522 0.00012 0.00000 0.00652 0.00680 2.96202 R26 2.08572 0.00002 0.00000 0.00142 0.00142 2.08714 R27 2.09196 -0.00015 0.00000 -0.00292 -0.00292 2.08904 R28 2.82747 -0.00237 0.00000 -0.01079 -0.01071 2.81676 R29 2.08930 0.00019 0.00000 -0.00138 -0.00138 2.08792 R30 2.08082 -0.00006 0.00000 0.00271 0.00271 2.08353 R31 2.03795 0.00065 0.00000 0.00365 0.00365 2.04160 A1 2.09764 -0.00055 0.00000 0.00567 0.00392 2.10157 A2 2.15471 -0.00072 0.00000 -0.00980 -0.00891 2.14580 A3 2.01571 0.00115 0.00000 0.00227 0.00300 2.01872 A4 2.13953 0.00255 0.00000 0.01649 0.01510 2.15462 A5 1.89651 -0.00867 0.00000 -0.00612 -0.00542 1.89109 A6 2.23947 0.00610 0.00000 -0.00843 -0.00786 2.23161 A7 1.92392 -0.00129 0.00000 0.01585 0.01426 1.93818 A8 1.91137 0.00036 0.00000 -0.00084 -0.00025 1.91111 A9 1.92558 0.00047 0.00000 -0.01064 -0.01025 1.91534 A10 1.92392 0.00016 0.00000 -0.00222 -0.00209 1.92183 A11 1.92904 0.00048 0.00000 -0.00522 -0.00446 1.92457 A12 1.84870 -0.00011 0.00000 0.00236 0.00213 1.85083 A13 1.93705 -0.00042 0.00000 0.00901 0.00766 1.94471 A14 1.91142 0.00005 0.00000 -0.00221 -0.00215 1.90927 A15 1.92325 0.00015 0.00000 -0.00317 -0.00243 1.92081 A16 1.90965 0.00011 0.00000 -0.00385 -0.00333 1.90632 A17 1.92431 0.00018 0.00000 -0.00091 -0.00062 1.92368 A18 1.85640 -0.00005 0.00000 0.00070 0.00048 1.85688 A19 1.96728 0.00020 0.00000 -0.00238 -0.00395 1.96333 A20 1.90918 0.00002 0.00000 0.00270 0.00310 1.91228 A21 1.91083 -0.00010 0.00000 -0.00162 -0.00109 1.90974 A22 1.90901 -0.00005 0.00000 0.00142 0.00223 1.91124 A23 1.91155 -0.00012 0.00000 -0.00242 -0.00229 1.90926 A24 1.85245 0.00004 0.00000 0.00261 0.00237 1.85483 A25 1.98786 -0.00036 0.00000 0.00049 -0.00194 1.98592 A26 1.88394 0.00021 0.00000 0.00131 0.00199 1.88593 A27 1.92464 0.00013 0.00000 -0.00152 -0.00069 1.92395 A28 1.90366 0.00014 0.00000 -0.00012 0.00065 1.90431 A29 1.91751 -0.00007 0.00000 -0.00493 -0.00433 1.91317 A30 1.83993 -0.00001 0.00000 0.00533 0.00502 1.84495 A31 2.32686 0.00593 0.00000 0.00279 0.00303 2.32988 A32 1.87577 -0.00835 0.00000 -0.00708 -0.00669 1.86908 A33 2.01205 0.00268 0.00000 -0.00720 -0.00836 2.00369 A34 1.82611 -0.00242 0.00000 -0.04324 -0.04419 1.78192 A35 1.96462 0.00159 0.00000 0.02709 0.02753 1.99215 A36 1.95942 -0.00008 0.00000 -0.00393 -0.00413 1.95529 A37 1.92290 0.00007 0.00000 0.00704 0.00763 1.93053 A38 1.92693 0.00120 0.00000 0.00672 0.00653 1.93346 A39 1.86486 -0.00030 0.00000 0.00629 0.00602 1.87087 A40 2.01491 0.00093 0.00000 -0.00403 -0.00466 2.01025 A41 1.88971 -0.00021 0.00000 -0.00685 -0.00672 1.88299 A42 1.89107 -0.00035 0.00000 0.01018 0.01024 1.90130 A43 1.90363 -0.00087 0.00000 -0.01044 -0.01051 1.89311 A44 1.89553 0.00035 0.00000 0.01290 0.01320 1.90874 A45 1.86328 0.00010 0.00000 -0.00157 -0.00158 1.86170 A46 2.00738 0.00048 0.00000 0.00602 0.00561 2.01299 A47 1.90895 -0.00069 0.00000 -0.01114 -0.01100 1.89795 A48 1.89502 0.00046 0.00000 0.00884 0.00894 1.90396 A49 1.89735 -0.00027 0.00000 -0.00485 -0.00481 1.89255 A50 1.89184 -0.00014 0.00000 -0.00338 -0.00325 1.88858 A51 1.85750 0.00015 0.00000 0.00463 0.00460 1.86211 A52 1.80644 -0.00030 0.00000 -0.01247 -0.01257 1.79387 A53 1.91409 0.00001 0.00000 0.01654 0.01642 1.93051 A54 1.92999 0.00044 0.00000 -0.00901 -0.00907 1.92092 A55 1.96574 0.00056 0.00000 0.01789 0.01790 1.98364 A56 1.98030 -0.00062 0.00000 -0.01027 -0.01047 1.96983 A57 1.86742 -0.00007 0.00000 -0.00209 -0.00199 1.86543 A58 1.94052 -0.00174 0.00000 -0.01247 -0.01301 1.92751 A59 2.13548 -0.00072 0.00000 -0.03167 -0.03149 2.10399 A60 2.03856 0.00204 0.00000 0.02561 0.02533 2.06389 D1 0.45634 -0.00024 0.00000 -0.02019 -0.02074 0.43560 D2 -2.56251 -0.00041 0.00000 -0.03469 -0.03540 -2.59791 D3 -2.49075 0.00038 0.00000 -0.00868 -0.00892 -2.49967 D4 0.77359 0.00020 0.00000 -0.02318 -0.02357 0.75001 D5 -0.30290 0.00050 0.00000 0.11983 0.11980 -0.18310 D6 1.81372 0.00059 0.00000 0.12093 0.12078 1.93450 D7 -2.46792 0.00076 0.00000 0.12719 0.12750 -2.34042 D8 2.65909 -0.00026 0.00000 0.10784 0.10749 2.76658 D9 -1.50749 -0.00017 0.00000 0.10894 0.10847 -1.39901 D10 0.49406 0.00001 0.00000 0.11520 0.11519 0.60925 D11 0.15618 0.00014 0.00000 -0.08128 -0.08173 0.07445 D12 -1.96339 0.00054 0.00000 -0.08813 -0.08819 -2.05159 D13 2.29154 0.00020 0.00000 -0.08435 -0.08474 2.20679 D14 -3.13379 -0.00080 0.00000 -0.06302 -0.06341 3.08598 D15 1.02982 -0.00041 0.00000 -0.06987 -0.06987 0.95995 D16 -0.99844 -0.00075 0.00000 -0.06609 -0.06642 -1.06486 D17 3.06490 -0.00020 0.00000 0.00401 0.00366 3.06857 D18 0.34536 -0.00065 0.00000 0.04018 0.04026 0.38562 D19 0.05517 0.00004 0.00000 -0.01387 -0.01394 0.04123 D20 -2.66437 -0.00041 0.00000 0.02231 0.02265 -2.64171 D21 -0.87034 0.00033 0.00000 0.08571 0.08567 -0.78467 D22 1.23991 0.00023 0.00000 0.08523 0.08502 1.32493 D23 -3.00701 0.00029 0.00000 0.08293 0.08293 -2.92408 D24 1.24175 0.00004 0.00000 0.09354 0.09335 1.33510 D25 -2.93119 -0.00006 0.00000 0.09306 0.09270 -2.83849 D26 -0.89491 -0.00001 0.00000 0.09076 0.09061 -0.80430 D27 -3.00366 0.00029 0.00000 0.09194 0.09203 -2.91163 D28 -0.89341 0.00019 0.00000 0.09147 0.09137 -0.80204 D29 1.14286 0.00025 0.00000 0.08916 0.08929 1.23214 D30 1.02007 -0.00012 0.00000 0.00789 0.00715 1.02722 D31 -3.13529 -0.00003 0.00000 0.01002 0.00953 -3.12576 D32 -1.11218 -0.00003 0.00000 0.01377 0.01352 -1.09866 D33 -1.09122 0.00002 0.00000 0.00741 0.00713 -1.08410 D34 1.03660 0.00010 0.00000 0.00954 0.00950 1.04610 D35 3.05972 0.00010 0.00000 0.01329 0.01350 3.07321 D36 -3.12707 -0.00009 0.00000 0.00937 0.00886 -3.11821 D37 -0.99925 0.00000 0.00000 0.01149 0.01124 -0.98801 D38 1.02387 0.00000 0.00000 0.01524 0.01523 1.03910 D39 -0.42090 -0.00009 0.00000 -0.10797 -0.10793 -0.52883 D40 -2.52651 -0.00021 0.00000 -0.10989 -0.10965 -2.63615 D41 1.74796 -0.00024 0.00000 -0.11348 -0.11363 1.63433 D42 -2.54882 -0.00021 0.00000 -0.11082 -0.11080 -2.65962 D43 1.62876 -0.00034 0.00000 -0.11274 -0.11252 1.51624 D44 -0.37996 -0.00037 0.00000 -0.11633 -0.11650 -0.49646 D45 1.71094 -0.00016 0.00000 -0.11340 -0.11362 1.59732 D46 -0.39466 -0.00029 0.00000 -0.11532 -0.11534 -0.51000 D47 -2.40338 -0.00031 0.00000 -0.11891 -0.11932 -2.52270 D48 -1.68753 0.00152 0.00000 0.11430 0.11446 -1.57307 D49 0.40044 0.00093 0.00000 0.11026 0.11004 0.51048 D50 2.50560 0.00162 0.00000 0.13515 0.13521 2.64081 D51 1.00722 0.00013 0.00000 0.07626 0.07633 1.08355 D52 3.09519 -0.00046 0.00000 0.07222 0.07190 -3.11609 D53 -1.08283 0.00023 0.00000 0.09710 0.09707 -0.98576 D54 1.52409 0.00056 0.00000 -0.09062 -0.09066 1.43343 D55 -2.23048 0.00057 0.00000 -0.11064 -0.11024 -2.34071 D56 -1.28162 -0.00130 0.00000 -0.06460 -0.06488 -1.34650 D57 1.24699 -0.00129 0.00000 -0.08462 -0.08445 1.16254 D58 -0.75848 0.00119 0.00000 -0.05285 -0.05247 -0.81095 D59 1.38055 0.00054 0.00000 -0.07461 -0.07440 1.30615 D60 -2.88798 0.00036 0.00000 -0.07473 -0.07447 -2.96245 D61 -2.87424 0.00070 0.00000 -0.06336 -0.06315 -2.93739 D62 -0.73521 0.00005 0.00000 -0.08512 -0.08507 -0.82029 D63 1.27944 -0.00013 0.00000 -0.08524 -0.08514 1.19430 D64 1.35323 0.00030 0.00000 -0.07953 -0.07944 1.27379 D65 -2.79092 -0.00035 0.00000 -0.10129 -0.10137 -2.89229 D66 -0.77627 -0.00053 0.00000 -0.10140 -0.10144 -0.87771 D67 0.78704 0.00031 0.00000 0.02511 0.02522 0.81227 D68 2.92748 -0.00025 0.00000 0.01436 0.01436 2.94184 D69 -1.33550 -0.00019 0.00000 0.01872 0.01874 -1.31676 D70 -1.34456 0.00060 0.00000 0.04509 0.04522 -1.29934 D71 0.79587 0.00005 0.00000 0.03434 0.03436 0.83023 D72 2.81608 0.00010 0.00000 0.03869 0.03874 2.85483 D73 2.91415 0.00076 0.00000 0.04555 0.04566 2.95981 D74 -1.22860 0.00021 0.00000 0.03480 0.03480 -1.19380 D75 0.79161 0.00027 0.00000 0.03915 0.03918 0.83079 D76 -0.87624 -0.00108 0.00000 0.01016 0.01023 -0.86601 D77 1.22514 -0.00058 0.00000 0.03222 0.03219 1.25733 D78 -3.00274 -0.00039 0.00000 0.03436 0.03426 -2.96847 D79 -3.02288 -0.00030 0.00000 0.02426 0.02440 -2.99848 D80 -0.92150 0.00019 0.00000 0.04632 0.04636 -0.87514 D81 1.13381 0.00038 0.00000 0.04847 0.04843 1.18225 D82 1.24803 -0.00026 0.00000 0.02315 0.02322 1.27125 D83 -2.93378 0.00023 0.00000 0.04521 0.04518 -2.88859 D84 -0.87847 0.00042 0.00000 0.04736 0.04726 -0.83121 D85 1.08598 -0.00063 0.00000 -0.00533 -0.00591 1.08007 D86 -1.47984 0.00033 0.00000 0.03456 0.03458 -1.44525 D87 -0.97991 -0.00074 0.00000 -0.02644 -0.02683 -1.00674 D88 2.73746 0.00022 0.00000 0.01345 0.01366 2.75112 D89 -3.10476 -0.00061 0.00000 -0.02961 -0.02990 -3.13466 D90 0.61260 0.00034 0.00000 0.01028 0.01060 0.62320 Item Value Threshold Converged? Maximum Force 0.008674 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.408288 0.001800 NO RMS Displacement 0.104795 0.001200 NO Predicted change in Energy=-1.309648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068031 -0.920531 0.865010 2 6 0 -0.613997 0.353826 0.504492 3 6 0 -1.407160 1.304471 -0.329365 4 6 0 -2.801924 0.738348 -0.635763 5 6 0 -2.728430 -0.736764 -1.057704 6 6 0 -2.085681 -1.628772 0.024459 7 1 0 -3.441505 0.828877 0.264224 8 1 0 -3.744346 -1.107504 -1.286016 9 1 0 -1.586516 -2.493362 -0.465664 10 6 0 0.712420 0.486452 0.932125 11 6 0 1.731917 1.547999 0.775602 12 6 0 2.443191 1.126227 -0.552740 13 6 0 2.818538 -0.371103 -0.651511 14 6 0 1.688793 -1.374675 -0.235140 15 6 0 1.242018 -0.840049 1.082566 16 1 0 1.314780 2.563695 0.686536 17 1 0 1.767439 1.374717 -1.394144 18 1 0 3.118119 -0.594092 -1.690921 19 1 0 0.889645 -1.398884 -0.997725 20 1 0 -2.877236 -2.063760 0.666366 21 1 0 -2.148720 -0.822508 -1.996567 22 1 0 -3.288679 1.337443 -1.425548 23 1 0 -0.863413 1.511031 -1.273880 24 1 0 2.097074 -2.396562 -0.166678 25 1 0 3.703299 -0.564606 -0.017619 26 1 0 3.350623 1.740271 -0.683631 27 1 0 2.448831 1.561770 1.617119 28 1 0 -1.494173 2.277622 0.192977 29 1 0 1.808944 -1.108502 1.962181 30 1 0 -0.863742 -1.368052 1.832325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400038 0.000000 3 C 2.547975 1.492699 0.000000 4 C 2.830298 2.497011 1.536145 0.000000 5 C 2.547063 2.846168 2.538282 1.536032 0.000000 6 C 1.497913 2.515350 3.031418 2.559718 1.542686 7 H 3.009112 2.877187 2.171888 1.107807 2.169609 8 H 3.438682 3.891078 3.492168 2.172132 1.105287 9 H 2.124458 3.161247 3.804508 3.456892 2.177180 10 C 2.270266 1.399943 2.598678 3.856467 4.158741 11 C 3.733810 2.646291 3.336774 4.816969 5.336276 12 C 4.304406 3.325769 3.860942 5.260092 5.520090 13 C 4.207983 3.693800 4.557175 5.728936 5.573827 14 C 3.002775 2.972813 4.095317 4.979147 4.538215 15 C 2.321666 2.281293 3.689263 4.668775 4.511749 16 H 4.224864 2.938850 3.166490 4.693359 5.502995 17 H 4.290901 3.212207 3.349144 4.675380 4.978391 18 H 4.915608 4.432502 5.092791 6.159193 5.882470 19 H 2.744285 2.754921 3.609729 4.280941 3.678650 20 H 2.149339 3.315597 3.807570 3.090797 2.180707 21 H 3.060413 3.161398 2.802412 2.171344 1.106742 22 H 3.908501 3.441872 2.177801 1.104357 2.179799 23 H 3.244876 2.136338 1.109251 2.182214 2.928755 24 H 3.641557 3.919822 5.099388 5.835056 5.180187 25 H 4.865316 4.444677 5.450451 6.663161 6.517557 26 H 5.385411 4.364868 4.790816 6.233776 6.574991 27 H 4.369874 3.475339 4.327086 5.772688 6.264341 28 H 3.295665 2.138397 1.107897 2.183205 3.489143 29 H 3.084817 3.183379 4.627845 5.605379 5.463118 30 H 1.085222 2.188693 3.480027 3.779541 3.496835 6 7 8 9 10 6 C 0.000000 7 H 2.817053 0.000000 8 H 2.177208 2.498905 0.000000 9 H 1.112161 3.874402 2.692547 0.000000 10 C 3.623175 4.221189 5.227198 4.014750 0.000000 11 C 5.022962 5.248136 6.425839 5.374508 1.480120 12 C 5.332341 5.948571 6.619128 5.417338 2.368482 13 C 5.107840 6.439460 6.634480 4.893161 2.771107 14 C 3.791914 5.605797 5.540281 3.468754 2.404082 15 C 3.579840 5.038887 5.526801 3.623681 1.436215 16 H 5.438590 5.080372 6.554649 5.942972 2.176716 17 H 5.087230 5.493743 6.045897 5.203184 2.704369 18 H 5.576077 6.991144 6.893545 5.219395 3.719588 19 H 3.154406 5.031331 4.652084 2.759048 2.703742 20 H 1.108070 2.974470 2.340535 1.769748 4.411331 21 H 2.176829 3.083754 1.769782 2.334843 4.298457 22 H 3.513995 1.771249 2.490957 4.300442 4.721398 23 H 3.610816 3.078580 3.893154 4.148646 2.898184 24 H 4.256932 6.423783 6.085784 3.696972 3.381775 25 H 5.886128 7.284878 7.574363 5.648273 3.309395 26 H 6.434690 6.918241 7.668850 6.507419 3.338090 27 H 5.768702 6.087981 7.342251 6.088195 2.154217 28 H 3.954516 2.428175 4.325479 4.817118 2.936611 29 H 4.381044 5.848393 6.433491 4.397888 2.192546 30 H 2.197610 3.732332 4.253212 2.658850 2.594963 11 12 13 14 15 11 C 0.000000 12 C 1.564703 0.000000 13 C 2.626851 1.546814 0.000000 14 C 3.092812 2.631444 1.567433 0.000000 15 C 2.457031 2.825471 2.390052 1.490565 0.000000 16 H 1.101624 2.208039 3.558749 4.062036 3.427479 17 H 2.176944 1.107407 2.168917 2.984733 3.363830 18 H 3.548780 2.170364 1.104466 2.184395 3.357452 19 H 3.540936 2.997949 2.212877 1.104879 2.182676 20 H 5.856708 6.322119 6.086356 4.704910 4.317285 21 H 5.325746 5.193058 5.165907 4.258406 4.580227 22 H 5.485961 5.801788 6.388768 5.792053 5.617768 23 H 3.307186 3.406134 4.181690 3.989992 3.938687 24 H 4.071951 3.560741 2.204100 1.102557 2.171281 25 H 2.996439 2.175578 1.105471 2.182146 2.710015 26 H 2.187816 1.103456 2.177623 3.558892 3.771435 27 H 1.105580 2.213147 3.003226 3.554045 2.740599 28 H 3.358490 4.169490 5.131118 4.863521 4.242403 29 H 2.910481 3.423611 2.897314 2.216643 1.080368 30 H 4.044436 4.779725 4.552201 3.284798 2.296770 16 17 18 19 20 16 H 0.000000 17 H 2.438812 0.000000 18 H 4.344647 2.405955 0.000000 19 H 4.326605 2.936074 2.468665 0.000000 20 H 6.243938 6.135294 6.607649 4.171410 0.000000 21 H 5.537260 4.530674 5.280643 3.249856 3.026988 22 H 5.211183 5.056352 6.696888 5.012875 4.014172 23 H 3.113817 2.637124 4.523059 3.408384 4.538632 24 H 5.093536 3.979683 2.571915 1.773100 5.054551 25 H 3.998390 3.066488 1.772920 3.094071 6.783712 26 H 2.588444 1.773395 2.553025 4.001169 7.421548 27 H 1.776489 3.093056 4.004849 4.246639 6.512710 28 H 2.866297 3.737954 5.750570 4.540601 4.580891 29 H 3.918737 4.175287 3.914552 3.112953 4.954991 30 H 4.638688 4.985579 5.372848 3.329340 2.428504 21 22 23 24 25 21 H 0.000000 22 H 2.508178 0.000000 23 H 2.760380 2.436196 0.000000 24 H 4.883944 6.673371 5.025899 0.000000 25 H 6.182950 7.381586 5.171201 2.440950 0.000000 26 H 6.207609 6.692760 4.261342 4.353390 2.424955 27 H 6.315140 6.498243 4.396750 4.355922 2.961002 28 H 3.851407 2.593031 1.771211 5.905455 5.927590 29 H 5.605050 6.591291 4.947276 2.504827 2.793566 30 H 4.075439 4.879934 4.235284 3.717564 4.992563 26 27 28 29 30 26 H 0.000000 27 H 2.477609 0.000000 28 H 4.952700 4.252988 0.000000 29 H 4.182416 2.767467 5.050396 0.000000 30 H 5.809697 4.427563 4.046708 2.688397 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077762 -0.837647 -0.901303 2 6 0 0.515877 0.405235 -0.585648 3 6 0 1.267659 1.498082 0.098939 4 6 0 2.739852 1.110421 0.304133 5 6 0 2.873548 -0.326194 0.831064 6 6 0 2.241416 -1.364407 -0.118885 7 1 0 3.280832 1.197632 -0.658660 8 1 0 3.941582 -0.566911 0.982781 9 1 0 1.890527 -2.236099 0.476036 10 6 0 -0.850237 0.361003 -0.888328 11 6 0 -1.965757 1.316358 -0.704838 12 6 0 -2.501121 0.926947 0.712920 13 6 0 -2.692780 -0.589476 0.950330 14 6 0 -1.498319 -1.496061 0.494030 15 6 0 -1.236542 -1.022269 -0.894775 16 1 0 -1.660828 2.374707 -0.726988 17 1 0 -1.784746 1.311902 1.464563 18 1 0 -2.869659 -0.760588 2.027029 19 1 0 -0.635900 -1.374394 1.173875 20 1 0 3.016038 -1.761434 -0.804560 21 1 0 2.394774 -0.399188 1.826215 22 1 0 3.224591 1.818570 0.999228 23 1 0 0.791643 1.719092 1.076180 24 1 0 -1.791916 -2.557973 0.536182 25 1 0 -3.603425 -0.925938 0.421572 26 1 0 -3.457059 1.448744 0.890477 27 1 0 -2.752773 1.186922 -1.470450 28 1 0 1.195492 2.430721 -0.494705 29 1 0 -1.846433 -1.418375 -1.693729 30 1 0 0.839127 -1.379335 -1.810882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7221387 0.6693556 0.5877067 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3116677918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.005587 -0.005496 -0.006218 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.888544084277E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002929386 0.000592131 -0.001022128 2 6 0.002478220 0.001133085 0.002596019 3 6 0.001179429 -0.000549828 -0.000855920 4 6 -0.000757346 -0.000816626 0.001163695 5 6 0.001185768 -0.000090652 0.000344978 6 6 -0.000028328 0.000740630 -0.000092756 7 1 -0.000132590 0.000172244 -0.000009437 8 1 0.000100971 -0.000289472 -0.000284169 9 1 -0.000635529 -0.000269866 0.000389417 10 6 -0.003914421 -0.003447512 0.000064253 11 6 -0.000166411 -0.000917696 -0.000703529 12 6 0.000063515 0.000786815 -0.000720522 13 6 0.000394151 -0.000817882 -0.001363280 14 6 0.002994985 -0.001312049 -0.000516707 15 6 -0.001268982 0.006251710 0.001943784 16 1 -0.000340624 -0.000162526 0.000186828 17 1 0.000212988 0.000332630 0.000002681 18 1 0.000247448 -0.000164481 0.000114069 19 1 0.000630952 0.000719098 0.000014448 20 1 0.000023721 0.000372365 0.000452936 21 1 0.000185528 0.000298988 0.000126072 22 1 -0.000072464 -0.000094677 -0.000176006 23 1 0.000004264 0.000192740 -0.000121309 24 1 -0.000365309 -0.000236957 -0.000319730 25 1 0.000178694 0.000183344 0.000056448 26 1 0.000207795 -0.000247678 0.000235770 27 1 0.000173472 0.000213958 -0.000384233 28 1 0.000049512 0.000193221 0.000030405 29 1 -0.000520010 -0.001687868 -0.000603879 30 1 0.000819986 -0.001077193 -0.000548198 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251710 RMS 0.001193826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003229519 RMS 0.000695899 Search for a saddle point. Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03579 -0.00121 0.00279 0.00310 0.00476 Eigenvalues --- 0.00822 0.00976 0.01434 0.01525 0.01945 Eigenvalues --- 0.02371 0.02816 0.02964 0.03055 0.03066 Eigenvalues --- 0.03125 0.03134 0.03323 0.03370 0.03396 Eigenvalues --- 0.03449 0.03832 0.03983 0.04462 0.04485 Eigenvalues --- 0.04730 0.05780 0.05891 0.06073 0.06634 Eigenvalues --- 0.06658 0.06742 0.06861 0.06912 0.07143 Eigenvalues --- 0.07214 0.07279 0.07311 0.07580 0.07861 Eigenvalues --- 0.08443 0.08947 0.09492 0.09536 0.09763 Eigenvalues --- 0.12164 0.12632 0.12901 0.13900 0.15033 Eigenvalues --- 0.16093 0.16525 0.24098 0.24382 0.24444 Eigenvalues --- 0.24543 0.25131 0.25308 0.25395 0.25405 Eigenvalues --- 0.25433 0.25437 0.25455 0.25556 0.25648 Eigenvalues --- 0.26110 0.26363 0.26838 0.27208 0.27436 Eigenvalues --- 0.28070 0.30489 0.31403 0.34301 0.34460 Eigenvalues --- 0.34790 0.35583 0.36075 0.38094 0.41016 Eigenvalues --- 0.43231 0.44160 0.48036 0.74413 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D14 D16 1 0.34918 0.27037 0.26361 -0.23907 -0.22371 D15 D8 D1 D10 D9 1 -0.21667 -0.19912 0.18479 -0.17981 -0.17930 RFO step: Lambda0=8.483414681D-05 Lambda=-2.29932613D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09787488 RMS(Int)= 0.00567616 Iteration 2 RMS(Cart)= 0.00714881 RMS(Int)= 0.00098141 Iteration 3 RMS(Cart)= 0.00003897 RMS(Int)= 0.00098065 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64569 0.00073 0.00000 0.00966 0.01011 2.65580 R2 2.83065 -0.00112 0.00000 -0.00574 -0.00610 2.82454 R3 2.05077 0.00011 0.00000 0.00327 0.00327 2.05404 R4 2.82079 -0.00035 0.00000 0.00064 0.00119 2.82199 R5 2.64551 -0.00205 0.00000 -0.01947 -0.01947 2.62604 R6 2.90289 0.00050 0.00000 0.00526 0.00535 2.90825 R7 2.09618 0.00014 0.00000 0.00025 0.00025 2.09642 R8 2.09362 0.00018 0.00000 0.00257 0.00257 2.09620 R9 2.90268 -0.00048 0.00000 -0.00126 -0.00113 2.90155 R10 2.09345 0.00008 0.00000 -0.00154 -0.00154 2.09192 R11 2.08693 0.00011 0.00000 0.00179 0.00179 2.08872 R12 2.91525 -0.00122 0.00000 -0.01031 -0.01112 2.90413 R13 2.08869 0.00006 0.00000 0.00056 0.00056 2.08925 R14 2.09144 -0.00003 0.00000 0.00032 0.00032 2.09176 R15 2.10168 -0.00025 0.00000 -0.00550 -0.00550 2.09618 R16 2.09395 0.00010 0.00000 0.00465 0.00465 2.09860 R17 2.79702 0.00065 0.00000 0.00842 0.00844 2.80547 R18 2.71405 -0.00253 0.00000 -0.00467 -0.00470 2.70935 R19 2.95686 0.00086 0.00000 -0.00097 -0.00108 2.95578 R20 2.08177 -0.00004 0.00000 0.00113 0.00113 2.08290 R21 2.08924 -0.00018 0.00000 0.00139 0.00139 2.09063 R22 2.92306 0.00050 0.00000 0.00380 0.00380 2.92685 R23 2.09270 -0.00006 0.00000 -0.00152 -0.00152 2.09118 R24 2.08523 0.00001 0.00000 0.00014 0.00014 2.08537 R25 2.96202 -0.00004 0.00000 -0.00726 -0.00727 2.95475 R26 2.08714 -0.00001 0.00000 -0.00158 -0.00158 2.08556 R27 2.08904 0.00014 0.00000 0.00036 0.00036 2.08939 R28 2.81676 0.00323 0.00000 0.01535 0.01548 2.83224 R29 2.08792 -0.00048 0.00000 -0.00198 -0.00198 2.08594 R30 2.08353 0.00006 0.00000 -0.00195 -0.00195 2.08158 R31 2.04160 -0.00035 0.00000 0.00220 0.00220 2.04380 A1 2.10157 0.00083 0.00000 0.00554 0.00129 2.10285 A2 2.14580 0.00011 0.00000 0.00151 0.00377 2.14957 A3 2.01872 -0.00087 0.00000 -0.00659 -0.00471 2.01400 A4 2.15462 -0.00089 0.00000 0.00461 0.00180 2.15642 A5 1.89109 0.00231 0.00000 -0.00183 -0.00039 1.89069 A6 2.23161 -0.00141 0.00000 -0.00441 -0.00319 2.22842 A7 1.93818 -0.00009 0.00000 0.00891 0.00558 1.94376 A8 1.91111 0.00005 0.00000 0.00524 0.00614 1.91726 A9 1.91534 0.00007 0.00000 -0.00585 -0.00468 1.91065 A10 1.92183 0.00026 0.00000 -0.00079 -0.00008 1.92175 A11 1.92457 -0.00020 0.00000 -0.00436 -0.00326 1.92131 A12 1.85083 -0.00009 0.00000 -0.00373 -0.00417 1.84666 A13 1.94471 0.00015 0.00000 -0.00153 -0.00450 1.94021 A14 1.90927 0.00008 0.00000 0.00487 0.00514 1.91441 A15 1.92081 -0.00010 0.00000 -0.00394 -0.00247 1.91834 A16 1.90632 0.00003 0.00000 0.00738 0.00815 1.91447 A17 1.92368 -0.00016 0.00000 -0.00484 -0.00387 1.91981 A18 1.85688 -0.00001 0.00000 -0.00175 -0.00220 1.85468 A19 1.96333 -0.00008 0.00000 -0.01560 -0.02035 1.94297 A20 1.91228 0.00003 0.00000 0.00558 0.00697 1.91925 A21 1.90974 0.00004 0.00000 0.00184 0.00331 1.91305 A22 1.91124 -0.00014 0.00000 0.00343 0.00547 1.91672 A23 1.90926 0.00017 0.00000 0.00485 0.00565 1.91492 A24 1.85483 -0.00002 0.00000 0.00085 0.00008 1.85491 A25 1.98592 -0.00008 0.00000 -0.01779 -0.02360 1.96232 A26 1.88593 0.00009 0.00000 0.01961 0.02146 1.90738 A27 1.92395 -0.00017 0.00000 -0.01025 -0.00844 1.91550 A28 1.90431 -0.00002 0.00000 0.01044 0.01258 1.91689 A29 1.91317 0.00028 0.00000 0.00508 0.00607 1.91924 A30 1.84495 -0.00011 0.00000 -0.00580 -0.00654 1.83842 A31 2.32988 -0.00131 0.00000 -0.00596 -0.00603 2.32385 A32 1.86908 0.00274 0.00000 0.01515 0.01533 1.88441 A33 2.00369 -0.00148 0.00000 0.00029 -0.00011 2.00359 A34 1.78192 0.00222 0.00000 0.03815 0.03729 1.81922 A35 1.99215 -0.00123 0.00000 -0.01368 -0.01372 1.97843 A36 1.95529 -0.00006 0.00000 -0.00622 -0.00584 1.94945 A37 1.93053 -0.00002 0.00000 0.00274 0.00293 1.93345 A38 1.93346 -0.00126 0.00000 -0.01852 -0.01820 1.91526 A39 1.87087 0.00033 0.00000 -0.00214 -0.00239 1.86849 A40 2.01025 -0.00080 0.00000 -0.01576 -0.01606 1.99419 A41 1.88299 0.00010 0.00000 0.00780 0.00773 1.89072 A42 1.90130 0.00037 0.00000 -0.00006 0.00015 1.90146 A43 1.89311 0.00069 0.00000 0.00855 0.00870 1.90181 A44 1.90874 -0.00020 0.00000 0.00028 0.00027 1.90901 A45 1.86170 -0.00011 0.00000 0.00042 0.00037 1.86207 A46 2.01299 -0.00085 0.00000 -0.02238 -0.02284 1.99015 A47 1.89795 0.00047 0.00000 0.00993 0.00994 1.90789 A48 1.90396 -0.00001 0.00000 -0.00073 -0.00043 1.90353 A49 1.89255 0.00038 0.00000 0.00573 0.00611 1.89865 A50 1.88858 0.00025 0.00000 0.00933 0.00919 1.89777 A51 1.86211 -0.00021 0.00000 -0.00045 -0.00057 1.86153 A52 1.79387 0.00098 0.00000 0.01478 0.01407 1.80793 A53 1.93051 -0.00079 0.00000 -0.01962 -0.01945 1.91106 A54 1.92092 -0.00010 0.00000 0.01350 0.01368 1.93460 A55 1.98364 -0.00025 0.00000 -0.00824 -0.00785 1.97579 A56 1.96983 -0.00005 0.00000 0.00043 0.00022 1.97005 A57 1.86543 0.00018 0.00000 -0.00051 -0.00054 1.86489 A58 1.92751 0.00077 0.00000 0.00953 0.00906 1.93657 A59 2.10399 0.00155 0.00000 0.05706 0.05703 2.16102 A60 2.06389 -0.00225 0.00000 -0.02982 -0.03115 2.03273 D1 0.43560 -0.00024 0.00000 0.00413 0.00280 0.43840 D2 -2.59791 -0.00033 0.00000 0.01940 0.01835 -2.57956 D3 -2.49967 -0.00054 0.00000 0.00213 0.00127 -2.49840 D4 0.75001 -0.00063 0.00000 0.01740 0.01682 0.76683 D5 -0.18310 0.00014 0.00000 0.16660 0.16600 -0.01710 D6 1.93450 0.00014 0.00000 0.18232 0.18166 2.11615 D7 -2.34042 -0.00004 0.00000 0.18092 0.18127 -2.15916 D8 2.76658 0.00052 0.00000 0.16926 0.16833 2.93491 D9 -1.39901 0.00051 0.00000 0.18498 0.18398 -1.21503 D10 0.60925 0.00034 0.00000 0.18358 0.18359 0.79285 D11 0.07445 0.00027 0.00000 -0.13519 -0.13535 -0.06090 D12 -2.05159 -0.00002 0.00000 -0.14356 -0.14314 -2.19472 D13 2.20679 0.00001 0.00000 -0.13874 -0.13894 2.06785 D14 3.08598 0.00062 0.00000 -0.15323 -0.15375 2.93223 D15 0.95995 0.00032 0.00000 -0.16160 -0.16154 0.79841 D16 -1.06486 0.00036 0.00000 -0.15678 -0.15734 -1.22220 D17 3.06857 0.00045 0.00000 0.00202 0.00169 3.07025 D18 0.38562 0.00067 0.00000 -0.02515 -0.02538 0.36025 D19 0.04123 0.00030 0.00000 0.01743 0.01765 0.05889 D20 -2.64171 0.00052 0.00000 -0.00974 -0.00941 -2.65112 D21 -0.78467 -0.00015 0.00000 0.10115 0.10177 -0.68290 D22 1.32493 0.00003 0.00000 0.11266 0.11252 1.43744 D23 -2.92408 0.00002 0.00000 0.11111 0.11143 -2.81264 D24 1.33510 0.00002 0.00000 0.11314 0.11323 1.44833 D25 -2.83849 0.00020 0.00000 0.12465 0.12398 -2.71451 D26 -0.80430 0.00019 0.00000 0.12311 0.12289 -0.68141 D27 -2.91163 -0.00005 0.00000 0.10553 0.10617 -2.80546 D28 -0.80204 0.00013 0.00000 0.11704 0.11692 -0.68512 D29 1.23214 0.00012 0.00000 0.11549 0.11583 1.34798 D30 1.02722 0.00036 0.00000 0.06658 0.06509 1.09231 D31 -3.12576 0.00015 0.00000 0.06435 0.06319 -3.06258 D32 -1.09866 0.00016 0.00000 0.06958 0.06918 -1.02948 D33 -1.08410 0.00014 0.00000 0.05655 0.05610 -1.02799 D34 1.04610 -0.00007 0.00000 0.05432 0.05420 1.10030 D35 3.07321 -0.00006 0.00000 0.05955 0.06019 3.13340 D36 -3.11821 0.00022 0.00000 0.05713 0.05623 -3.06198 D37 -0.98801 0.00001 0.00000 0.05489 0.05432 -0.93369 D38 1.03910 0.00003 0.00000 0.06012 0.06031 1.09941 D39 -0.52883 -0.00032 0.00000 -0.19174 -0.19135 -0.72018 D40 -2.63615 -0.00037 0.00000 -0.21250 -0.21189 -2.84804 D41 1.63433 -0.00038 0.00000 -0.21419 -0.21456 1.41978 D42 -2.65962 -0.00020 0.00000 -0.19074 -0.19032 -2.84994 D43 1.51624 -0.00026 0.00000 -0.21150 -0.21086 1.30538 D44 -0.49646 -0.00027 0.00000 -0.21319 -0.21353 -0.70998 D45 1.59732 -0.00020 0.00000 -0.19645 -0.19680 1.40052 D46 -0.51000 -0.00025 0.00000 -0.21721 -0.21733 -0.72734 D47 -2.52270 -0.00026 0.00000 -0.21890 -0.22000 -2.74270 D48 -1.57307 -0.00090 0.00000 -0.07801 -0.07775 -1.65081 D49 0.51048 -0.00013 0.00000 -0.05730 -0.05741 0.45307 D50 2.64081 -0.00067 0.00000 -0.07539 -0.07518 2.56563 D51 1.08355 -0.00034 0.00000 -0.04663 -0.04650 1.03705 D52 -3.11609 0.00043 0.00000 -0.02593 -0.02616 3.14093 D53 -0.98576 -0.00011 0.00000 -0.04402 -0.04393 -1.02969 D54 1.43343 0.00165 0.00000 0.09118 0.09073 1.52416 D55 -2.34071 0.00088 0.00000 0.13238 0.13340 -2.20732 D56 -1.34650 0.00204 0.00000 0.07256 0.07194 -1.27456 D57 1.16254 0.00126 0.00000 0.11376 0.11461 1.27715 D58 -0.81095 -0.00071 0.00000 -0.00989 -0.00972 -0.82067 D59 1.30615 -0.00027 0.00000 -0.00350 -0.00349 1.30266 D60 -2.96245 -0.00016 0.00000 0.00112 0.00117 -2.96127 D61 -2.93739 -0.00053 0.00000 -0.01713 -0.01703 -2.95442 D62 -0.82029 -0.00010 0.00000 -0.01074 -0.01080 -0.83109 D63 1.19430 0.00002 0.00000 -0.00612 -0.00614 1.18816 D64 1.27379 -0.00012 0.00000 -0.00442 -0.00446 1.26933 D65 -2.89229 0.00031 0.00000 0.00197 0.00177 -2.89053 D66 -0.87771 0.00043 0.00000 0.00659 0.00643 -0.87128 D67 0.81227 -0.00018 0.00000 0.04192 0.04152 0.85378 D68 2.94184 0.00009 0.00000 0.04148 0.04114 2.98297 D69 -1.31676 0.00010 0.00000 0.04600 0.04572 -1.27103 D70 -1.29934 -0.00029 0.00000 0.03601 0.03590 -1.26343 D71 0.83023 -0.00003 0.00000 0.03557 0.03552 0.86576 D72 2.85483 -0.00002 0.00000 0.04010 0.04011 2.89493 D73 2.95981 -0.00043 0.00000 0.03062 0.03046 2.99028 D74 -1.19380 -0.00016 0.00000 0.03018 0.03008 -1.16372 D75 0.83079 -0.00015 0.00000 0.03471 0.03467 0.86546 D76 -0.86601 0.00045 0.00000 -0.04706 -0.04723 -0.91324 D77 1.25733 0.00033 0.00000 -0.05796 -0.05809 1.19924 D78 -2.96847 0.00002 0.00000 -0.06225 -0.06235 -3.03083 D79 -2.99848 0.00014 0.00000 -0.04894 -0.04903 -3.04751 D80 -0.87514 0.00002 0.00000 -0.05984 -0.05989 -0.93502 D81 1.18225 -0.00030 0.00000 -0.06412 -0.06415 1.11809 D82 1.27125 0.00005 0.00000 -0.05630 -0.05649 1.21476 D83 -2.88859 -0.00007 0.00000 -0.06719 -0.06736 -2.95595 D84 -0.83121 -0.00039 0.00000 -0.07148 -0.07162 -0.90283 D85 1.08007 0.00036 0.00000 0.00967 0.00898 1.08905 D86 -1.44525 -0.00040 0.00000 -0.06534 -0.06481 -1.51006 D87 -1.00674 0.00082 0.00000 0.02816 0.02756 -0.97918 D88 2.75112 0.00006 0.00000 -0.04685 -0.04623 2.70489 D89 -3.13466 0.00081 0.00000 0.03485 0.03410 -3.10056 D90 0.62320 0.00005 0.00000 -0.04016 -0.03969 0.58351 Item Value Threshold Converged? Maximum Force 0.003230 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.431349 0.001800 NO RMS Displacement 0.098991 0.001200 NO Predicted change in Energy=-2.218371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091447 -0.921367 0.909553 2 6 0 -0.641892 0.361403 0.552452 3 6 0 -1.461441 1.335608 -0.228126 4 6 0 -2.806384 0.721504 -0.655275 5 6 0 -2.638050 -0.746688 -1.071962 6 6 0 -2.145185 -1.607718 0.101694 7 1 0 -3.530251 0.791731 0.179303 8 1 0 -3.597605 -1.143847 -1.451223 9 1 0 -1.746027 -2.570025 -0.279195 10 6 0 0.698472 0.468120 0.903364 11 6 0 1.716924 1.530940 0.710561 12 6 0 2.458149 1.119401 -0.603868 13 6 0 2.871723 -0.372095 -0.660907 14 6 0 1.722785 -1.365947 -0.290771 15 6 0 1.229428 -0.857632 1.030019 16 1 0 1.283124 2.539731 0.615396 17 1 0 1.795173 1.341841 -1.461512 18 1 0 3.235730 -0.611434 -1.674918 19 1 0 0.951058 -1.347214 -1.079778 20 1 0 -2.999777 -1.882470 0.755496 21 1 0 -1.920460 -0.814493 -1.912033 22 1 0 -3.238208 1.304044 -1.489467 23 1 0 -0.895914 1.673668 -1.120662 24 1 0 2.100356 -2.399389 -0.237902 25 1 0 3.720505 -0.538099 0.027928 26 1 0 3.354014 1.752605 -0.723273 27 1 0 2.436473 1.565020 1.550217 28 1 0 -1.634875 2.245513 0.382161 29 1 0 1.747238 -1.217244 1.908806 30 1 0 -0.851558 -1.392441 1.859293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405389 0.000000 3 C 2.554437 1.493332 0.000000 4 C 2.844068 2.504657 1.538978 0.000000 5 C 2.519702 2.802005 2.536223 1.535432 0.000000 6 C 1.494683 2.518037 3.039648 2.536822 1.536802 7 H 3.068507 2.943984 2.177563 1.106994 2.174493 8 H 3.450158 3.875142 3.493832 2.176947 1.105585 9 H 2.135339 3.240991 3.916321 3.478499 2.179161 10 C 2.265949 1.389642 2.588055 3.844162 4.063257 11 C 3.733679 2.637580 3.319833 4.793851 5.227885 12 C 4.365182 3.394391 3.943490 5.279799 5.447261 13 C 4.298228 3.788899 4.677591 5.782465 5.537770 14 C 3.091655 3.047369 4.176317 5.000369 4.473324 15 C 2.324873 2.283846 3.692425 4.649910 4.403183 16 H 4.207650 2.907708 3.113532 4.652380 5.387331 17 H 4.367681 3.310075 3.482357 4.712660 4.916012 18 H 5.049753 4.576411 5.286548 6.270848 5.906195 19 H 2.882813 2.849743 3.707155 4.310240 3.639010 20 H 2.142237 3.261260 3.700003 2.967888 2.181846 21 H 2.942794 3.015154 2.769328 2.173382 1.106911 22 H 3.913609 3.434947 2.179192 1.105305 2.177154 23 H 3.300639 2.141467 1.109380 2.184742 2.982538 24 H 3.699839 3.970712 5.161075 5.830118 5.087197 25 H 4.907040 4.484945 5.516240 6.682338 6.456353 26 H 5.438600 4.419296 4.858771 6.246463 6.501760 27 H 4.363346 3.452617 4.290555 5.750067 6.162029 28 H 3.256161 2.136559 1.109259 2.184333 3.474781 29 H 3.023935 3.168559 4.623760 5.573933 5.323265 30 H 1.086951 2.197216 3.488771 3.822716 3.492965 6 7 8 9 10 6 C 0.000000 7 H 2.771604 0.000000 8 H 2.176294 2.531722 0.000000 9 H 1.109251 3.833416 2.614569 0.000000 10 C 3.610840 4.302452 5.157402 4.074844 0.000000 11 C 5.013759 5.325553 6.330246 5.457982 1.484588 12 C 5.396821 6.048278 6.520158 5.602890 2.406736 13 C 5.222805 6.560924 6.562957 5.128374 2.806408 14 C 3.895340 5.698328 5.450002 3.671866 2.416398 15 C 3.579445 5.108685 5.434954 3.674189 1.433728 16 H 5.405417 5.139481 6.454547 6.007134 2.171708 17 H 5.164294 5.599557 5.938081 5.407464 2.749323 18 H 5.753536 7.154405 6.857693 5.531909 3.775003 19 H 3.324223 5.122744 4.568333 3.067649 2.700387 20 H 1.110529 2.786531 2.402618 1.764995 4.384540 21 H 2.175961 3.089510 1.770207 2.403847 4.053439 22 H 3.493544 1.769900 2.474429 4.324323 4.682078 23 H 3.717840 3.067158 3.917499 4.409047 2.844661 24 H 4.332053 6.485449 5.959471 3.850388 3.389746 25 H 5.962872 7.373251 7.490630 5.840036 3.303263 26 H 6.497194 7.009353 7.565999 6.700205 3.368642 27 H 5.758131 6.170833 7.263380 6.159436 2.154589 28 H 3.896982 2.397308 4.324508 4.862011 2.979142 29 H 4.309185 5.905849 6.313678 4.338233 2.225146 30 H 2.192935 3.842964 4.308374 2.599983 2.603475 11 12 13 14 15 11 C 0.000000 12 C 1.564130 0.000000 13 C 2.614580 1.548824 0.000000 14 C 3.065070 2.610699 1.563587 0.000000 15 C 2.458655 2.843941 2.406681 1.498756 0.000000 16 H 1.102224 2.210118 3.554057 4.033455 3.422992 17 H 2.181692 1.106603 2.176581 2.950931 3.371272 18 H 3.547823 2.178892 1.103631 2.184984 3.376765 19 H 3.475001 2.929505 2.194371 1.103832 2.183671 20 H 5.822427 6.375583 6.225910 4.864573 4.360256 21 H 5.060595 4.962203 4.972530 4.025647 4.310374 22 H 5.426319 5.767743 6.389617 5.759963 5.566006 23 H 3.193849 3.438609 4.311799 4.097020 3.943348 24 H 4.061292 3.555816 2.209946 1.101525 2.177878 25 H 2.959941 2.177158 1.105659 2.185814 2.704025 26 H 2.187482 1.103530 2.179642 3.545889 3.794895 27 H 1.106316 2.199802 2.971688 3.534000 2.756231 28 H 3.442821 4.358122 5.315006 4.976883 4.272407 29 H 2.998204 3.504117 2.929534 2.204733 1.081534 30 H 4.057442 4.830183 4.610351 3.354209 2.303089 16 17 18 19 20 16 H 0.000000 17 H 2.451668 0.000000 18 H 4.357527 2.436397 0.000000 19 H 4.253495 2.844164 2.472911 0.000000 20 H 6.157819 6.188930 6.812048 4.389058 0.000000 21 H 5.282203 4.319569 5.165632 3.036785 3.069400 22 H 5.138075 5.033600 6.753911 4.974632 3.905199 23 H 2.917562 2.732808 4.753880 3.541004 4.537877 24 H 5.078473 3.948058 2.559466 1.771076 5.221629 25 H 3.969758 3.075631 1.772023 3.090552 6.891943 26 H 2.588471 1.773051 2.551137 3.938295 7.468011 27 H 1.775997 3.087326 3.972060 4.195764 6.486107 28 H 2.942054 3.997622 6.009701 4.661759 4.363781 29 H 4.000397 4.232051 3.927555 3.095549 4.930193 30 H 4.643934 5.050666 5.459536 3.448131 2.464415 21 22 23 24 25 21 H 0.000000 22 H 2.530458 0.000000 23 H 2.804801 2.399787 0.000000 24 H 4.634822 6.616804 5.132903 0.000000 25 H 5.971627 7.356606 5.246189 2.481924 0.000000 26 H 5.985250 6.651740 4.269197 4.364206 2.438430 27 H 6.052448 6.442809 4.272026 4.361981 2.896414 28 H 3.835169 2.638187 1.769617 5.992624 6.045996 29 H 5.311594 6.539099 4.951899 2.475987 2.809399 30 H 3.962256 4.917450 4.275877 3.758453 4.998755 26 27 28 29 30 26 H 0.000000 27 H 2.458826 0.000000 28 H 5.133610 4.289906 0.000000 29 H 4.281305 2.888707 5.075433 0.000000 30 H 5.852161 4.433199 4.003774 2.605165 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113907 -0.845418 -0.921531 2 6 0 0.554558 0.409303 -0.625012 3 6 0 1.315475 1.520576 0.020059 4 6 0 2.743909 1.082134 0.388568 5 6 0 2.761825 -0.357854 0.921170 6 6 0 2.286619 -1.354888 -0.147409 7 1 0 3.398739 1.159113 -0.500651 8 1 0 3.781538 -0.624116 1.255246 9 1 0 2.019041 -2.319504 0.330456 10 6 0 -0.809959 0.351105 -0.881549 11 6 0 -1.921104 1.316875 -0.690115 12 6 0 -2.524587 0.937737 0.702209 13 6 0 -2.771483 -0.578811 0.897104 14 6 0 -1.550115 -1.476999 0.514582 15 6 0 -1.203300 -1.027581 -0.872506 16 1 0 -1.592337 2.368874 -0.700424 17 1 0 -1.833418 1.293722 1.489691 18 1 0 -3.039247 -0.772693 1.950058 19 1 0 -0.733855 -1.317416 1.240321 20 1 0 3.120112 -1.592386 -0.841786 21 1 0 2.113330 -0.431357 1.815208 22 1 0 3.165681 1.769869 1.144101 23 1 0 0.777913 1.869164 0.925729 24 1 0 -1.817641 -2.544375 0.564531 25 1 0 -3.641736 -0.884318 0.287345 26 1 0 -3.473066 1.484106 0.842376 27 1 0 -2.694637 1.210948 -1.473927 28 1 0 1.349416 2.392094 -0.665332 29 1 0 -1.737199 -1.506522 -1.682001 30 1 0 0.862895 -1.412281 -1.814347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7120723 0.6650275 0.5857466 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7274312357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000763 0.009170 0.002971 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.886074400094E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005462644 -0.003719306 0.001018149 2 6 0.002261342 0.000985109 -0.001041123 3 6 -0.000761050 0.000362380 0.000073599 4 6 0.000168379 0.000869171 -0.000615208 5 6 -0.001602198 -0.000211916 -0.000891408 6 6 -0.000497966 -0.000328887 0.000863755 7 1 0.000173823 -0.000220719 0.000018336 8 1 0.000186410 -0.000010094 -0.000144827 9 1 0.000339164 -0.000370436 -0.000228463 10 6 0.001198576 0.007373313 -0.001058154 11 6 0.000623665 -0.000499573 0.001114695 12 6 -0.000995537 -0.001466937 0.001024482 13 6 -0.001332077 0.001507694 0.000562855 14 6 -0.001665291 0.000786749 0.001157343 15 6 -0.002474945 -0.009534016 -0.001660564 16 1 0.000011532 -0.000231805 -0.000285889 17 1 0.000117224 -0.000180405 0.000271374 18 1 -0.000051244 0.000117486 -0.000029161 19 1 -0.001137316 -0.000075929 -0.000066372 20 1 -0.000032737 0.000470199 -0.000119817 21 1 0.000212656 0.000177034 0.000135842 22 1 0.000036210 0.000086757 0.000258577 23 1 0.000014544 -0.000462603 0.000260733 24 1 0.000261494 0.000140557 0.000059014 25 1 -0.000013661 -0.000050619 -0.000059628 26 1 -0.000007392 -0.000161089 0.000173633 27 1 -0.000295448 0.000244924 0.000322706 28 1 0.000047043 -0.000105498 -0.000238130 29 1 -0.000196299 0.003795149 -0.000366231 30 1 -0.000051547 0.000713311 -0.000510119 ------------------------------------------------------------------- Cartesian Forces: Max 0.009534016 RMS 0.001662213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008691106 RMS 0.001364694 Search for a saddle point. Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03638 0.00024 0.00280 0.00309 0.00485 Eigenvalues --- 0.00821 0.01000 0.01439 0.01526 0.01995 Eigenvalues --- 0.02373 0.02823 0.02964 0.03055 0.03067 Eigenvalues --- 0.03126 0.03135 0.03324 0.03372 0.03398 Eigenvalues --- 0.03451 0.03846 0.03982 0.04467 0.04487 Eigenvalues --- 0.04739 0.05796 0.05896 0.06090 0.06639 Eigenvalues --- 0.06670 0.06768 0.06860 0.07041 0.07156 Eigenvalues --- 0.07266 0.07313 0.07316 0.07595 0.07884 Eigenvalues --- 0.08488 0.08974 0.09502 0.09540 0.09778 Eigenvalues --- 0.12223 0.12671 0.12912 0.13910 0.15036 Eigenvalues --- 0.16134 0.16483 0.24119 0.24392 0.24454 Eigenvalues --- 0.24559 0.25136 0.25309 0.25396 0.25405 Eigenvalues --- 0.25434 0.25437 0.25456 0.25559 0.25669 Eigenvalues --- 0.26114 0.26377 0.26852 0.27249 0.27442 Eigenvalues --- 0.28181 0.30508 0.31396 0.34327 0.34454 Eigenvalues --- 0.34824 0.35633 0.36137 0.38106 0.41106 Eigenvalues --- 0.43326 0.44215 0.48080 0.74674 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D14 D16 1 -0.34770 -0.27001 -0.26180 0.25386 0.23932 D15 D1 D54 D8 D56 1 0.23237 -0.18411 -0.18107 0.17902 -0.16440 RFO step: Lambda0=4.129009586D-04 Lambda=-1.53420863D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03968300 RMS(Int)= 0.00063515 Iteration 2 RMS(Cart)= 0.00088183 RMS(Int)= 0.00012125 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00012125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65580 0.00076 0.00000 -0.00246 -0.00244 2.65336 R2 2.82454 0.00081 0.00000 0.00416 0.00413 2.82867 R3 2.05404 -0.00077 0.00000 -0.00255 -0.00255 2.05149 R4 2.82199 0.00007 0.00000 0.00198 0.00201 2.82400 R5 2.62604 -0.00532 0.00000 0.00979 0.00979 2.63583 R6 2.90825 0.00000 0.00000 -0.00096 -0.00094 2.90731 R7 2.09642 -0.00034 0.00000 -0.00134 -0.00134 2.09509 R8 2.09620 -0.00022 0.00000 -0.00069 -0.00069 2.09551 R9 2.90155 0.00085 0.00000 0.00086 0.00086 2.90241 R10 2.09192 -0.00011 0.00000 0.00014 0.00014 2.09206 R11 2.08872 -0.00016 0.00000 -0.00146 -0.00146 2.08727 R12 2.90413 0.00163 0.00000 0.00263 0.00259 2.90672 R13 2.08925 -0.00011 0.00000 -0.00220 -0.00220 2.08706 R14 2.09176 0.00002 0.00000 0.00077 0.00077 2.09253 R15 2.09618 0.00052 0.00000 0.00190 0.00190 2.09808 R16 2.09860 -0.00016 0.00000 -0.00100 -0.00100 2.09760 R17 2.80547 -0.00266 0.00000 -0.00841 -0.00841 2.79706 R18 2.70935 0.00185 0.00000 0.00641 0.00641 2.71576 R19 2.95578 -0.00142 0.00000 0.00042 0.00039 2.95616 R20 2.08290 -0.00019 0.00000 0.00021 0.00021 2.08311 R21 2.09063 0.00006 0.00000 -0.00176 -0.00176 2.08888 R22 2.92685 -0.00107 0.00000 -0.00502 -0.00503 2.92183 R23 2.09118 -0.00032 0.00000 -0.00007 -0.00007 2.09111 R24 2.08537 -0.00012 0.00000 0.00034 0.00034 2.08571 R25 2.95475 0.00021 0.00000 0.00403 0.00404 2.95879 R26 2.08556 -0.00002 0.00000 0.00048 0.00048 2.08604 R27 2.08939 -0.00004 0.00000 0.00114 0.00114 2.09053 R28 2.83224 -0.00348 0.00000 -0.01042 -0.01039 2.82185 R29 2.08594 0.00084 0.00000 0.00341 0.00341 2.08935 R30 2.08158 -0.00004 0.00000 0.00027 0.00027 2.08185 R31 2.04380 -0.00165 0.00000 -0.00370 -0.00370 2.04010 A1 2.10285 -0.00143 0.00000 -0.00452 -0.00470 2.09815 A2 2.14957 0.00027 0.00000 0.00550 0.00559 2.15516 A3 2.01400 0.00104 0.00000 -0.00049 -0.00040 2.01360 A4 2.15642 0.00194 0.00000 0.00441 0.00433 2.16075 A5 1.89069 -0.00672 0.00000 0.00254 0.00258 1.89327 A6 2.22842 0.00473 0.00000 -0.00729 -0.00725 2.22118 A7 1.94376 -0.00051 0.00000 0.00298 0.00290 1.94666 A8 1.91726 0.00002 0.00000 -0.00281 -0.00279 1.91447 A9 1.91065 0.00018 0.00000 -0.00171 -0.00169 1.90896 A10 1.92175 0.00012 0.00000 0.00174 0.00177 1.92352 A11 1.92131 0.00022 0.00000 -0.00177 -0.00176 1.91955 A12 1.84666 -0.00001 0.00000 0.00144 0.00143 1.84809 A13 1.94021 -0.00012 0.00000 -0.00242 -0.00245 1.93777 A14 1.91441 -0.00004 0.00000 -0.00211 -0.00216 1.91225 A15 1.91834 0.00005 0.00000 0.00224 0.00229 1.92063 A16 1.91447 0.00000 0.00000 -0.00262 -0.00262 1.91185 A17 1.91981 0.00011 0.00000 0.00408 0.00409 1.92390 A18 1.85468 0.00001 0.00000 0.00096 0.00096 1.85564 A19 1.94297 0.00048 0.00000 -0.00696 -0.00713 1.93584 A20 1.91925 0.00001 0.00000 0.00617 0.00621 1.92545 A21 1.91305 -0.00035 0.00000 -0.00218 -0.00215 1.91089 A22 1.91672 0.00001 0.00000 0.00539 0.00549 1.92221 A23 1.91492 -0.00028 0.00000 -0.00342 -0.00344 1.91147 A24 1.85491 0.00010 0.00000 0.00138 0.00136 1.85627 A25 1.96232 0.00017 0.00000 0.00001 -0.00025 1.96206 A26 1.90738 -0.00005 0.00000 -0.00166 -0.00159 1.90579 A27 1.91550 -0.00006 0.00000 -0.00137 -0.00127 1.91423 A28 1.91689 -0.00013 0.00000 -0.00046 -0.00037 1.91651 A29 1.91924 -0.00015 0.00000 -0.00260 -0.00255 1.91669 A30 1.83842 0.00022 0.00000 0.00648 0.00645 1.84486 A31 2.32385 0.00585 0.00000 0.00705 0.00697 2.33082 A32 1.88441 -0.00869 0.00000 -0.01332 -0.01326 1.87114 A33 2.00359 0.00311 0.00000 0.00319 0.00319 2.00678 A34 1.81922 -0.00327 0.00000 -0.02381 -0.02413 1.79508 A35 1.97843 0.00166 0.00000 0.00501 0.00488 1.98331 A36 1.94945 0.00015 0.00000 0.00845 0.00865 1.95811 A37 1.93345 0.00013 0.00000 -0.00537 -0.00541 1.92804 A38 1.91526 0.00191 0.00000 0.01682 0.01704 1.93229 A39 1.86849 -0.00051 0.00000 -0.00062 -0.00069 1.86780 A40 1.99419 0.00167 0.00000 0.01074 0.01073 2.00492 A41 1.89072 -0.00027 0.00000 -0.00471 -0.00478 1.88594 A42 1.90146 -0.00075 0.00000 -0.00121 -0.00114 1.90032 A43 1.90181 -0.00114 0.00000 -0.00411 -0.00407 1.89774 A44 1.90901 0.00007 0.00000 -0.00244 -0.00247 1.90654 A45 1.86207 0.00034 0.00000 0.00115 0.00113 1.86320 A46 1.99015 0.00061 0.00000 0.01396 0.01391 2.00406 A47 1.90789 -0.00036 0.00000 -0.00236 -0.00242 1.90547 A48 1.90353 -0.00005 0.00000 -0.00345 -0.00336 1.90017 A49 1.89865 -0.00032 0.00000 -0.00134 -0.00126 1.89739 A50 1.89777 -0.00002 0.00000 -0.00631 -0.00638 1.89139 A51 1.86153 0.00010 0.00000 -0.00147 -0.00150 1.86004 A52 1.80793 -0.00123 0.00000 -0.01241 -0.01264 1.79529 A53 1.91106 0.00071 0.00000 0.01330 0.01339 1.92445 A54 1.93460 0.00031 0.00000 -0.00687 -0.00682 1.92777 A55 1.97579 -0.00010 0.00000 -0.00281 -0.00264 1.97316 A56 1.97005 0.00045 0.00000 0.00714 0.00707 1.97712 A57 1.86489 -0.00010 0.00000 0.00162 0.00160 1.86649 A58 1.93657 -0.00108 0.00000 -0.00241 -0.00252 1.93405 A59 2.16102 -0.00273 0.00000 -0.04717 -0.04709 2.11393 A60 2.03273 0.00329 0.00000 0.02681 0.02608 2.05881 D1 0.43840 -0.00068 0.00000 -0.02099 -0.02100 0.41740 D2 -2.57956 -0.00061 0.00000 -0.01770 -0.01768 -2.59724 D3 -2.49840 -0.00005 0.00000 -0.02381 -0.02383 -2.52223 D4 0.76683 0.00001 0.00000 -0.02052 -0.02052 0.74631 D5 -0.01710 0.00047 0.00000 0.04182 0.04180 0.02470 D6 2.11615 0.00039 0.00000 0.04007 0.04003 2.15618 D7 -2.15916 0.00059 0.00000 0.04614 0.04615 -2.11300 D8 2.93491 -0.00017 0.00000 0.04516 0.04515 2.98005 D9 -1.21503 -0.00025 0.00000 0.04341 0.04338 -1.17165 D10 0.79285 -0.00005 0.00000 0.04949 0.04950 0.84235 D11 -0.06090 0.00035 0.00000 -0.00757 -0.00754 -0.06844 D12 -2.19472 0.00052 0.00000 -0.00984 -0.00982 -2.20454 D13 2.06785 0.00042 0.00000 -0.00901 -0.00900 2.05885 D14 2.93223 -0.00061 0.00000 -0.01057 -0.01055 2.92169 D15 0.79841 -0.00044 0.00000 -0.01283 -0.01282 0.78558 D16 -1.22220 -0.00054 0.00000 -0.01200 -0.01201 -1.23421 D17 3.07025 -0.00090 0.00000 -0.00356 -0.00357 3.06669 D18 0.36025 -0.00147 0.00000 0.00587 0.00586 0.36610 D19 0.05889 -0.00052 0.00000 -0.00122 -0.00121 0.05768 D20 -2.65112 -0.00109 0.00000 0.00821 0.00822 -2.64290 D21 -0.68290 0.00003 0.00000 0.01048 0.01048 -0.67242 D22 1.43744 -0.00007 0.00000 0.00418 0.00416 1.44160 D23 -2.81264 -0.00005 0.00000 0.00541 0.00540 -2.80725 D24 1.44833 -0.00020 0.00000 0.01013 0.01014 1.45848 D25 -2.71451 -0.00030 0.00000 0.00383 0.00382 -2.71069 D26 -0.68141 -0.00028 0.00000 0.00506 0.00505 -0.67636 D27 -2.80546 0.00000 0.00000 0.01187 0.01189 -2.79357 D28 -0.68512 -0.00011 0.00000 0.00557 0.00557 -0.67955 D29 1.34798 -0.00009 0.00000 0.00680 0.00680 1.35478 D30 1.09231 -0.00032 0.00000 0.00847 0.00839 1.10071 D31 -3.06258 0.00003 0.00000 0.01485 0.01479 -3.04779 D32 -1.02948 -0.00005 0.00000 0.01882 0.01878 -1.01070 D33 -1.02799 -0.00020 0.00000 0.01448 0.01444 -1.01355 D34 1.10030 0.00015 0.00000 0.02086 0.02084 1.12114 D35 3.13340 0.00008 0.00000 0.02483 0.02483 -3.12495 D36 -3.06198 -0.00027 0.00000 0.01247 0.01243 -3.04955 D37 -0.93369 0.00008 0.00000 0.01885 0.01884 -0.91485 D38 1.09941 0.00001 0.00000 0.02282 0.02282 1.12224 D39 -0.72018 0.00025 0.00000 -0.03552 -0.03555 -0.75573 D40 -2.84804 0.00029 0.00000 -0.03308 -0.03308 -2.88112 D41 1.41978 0.00019 0.00000 -0.03915 -0.03919 1.38058 D42 -2.84994 -0.00009 0.00000 -0.04236 -0.04237 -2.89231 D43 1.30538 -0.00006 0.00000 -0.03992 -0.03990 1.26549 D44 -0.70998 -0.00016 0.00000 -0.04599 -0.04601 -0.75600 D45 1.40052 -0.00006 0.00000 -0.04517 -0.04519 1.35533 D46 -0.72734 -0.00002 0.00000 -0.04273 -0.04272 -0.77006 D47 -2.74270 -0.00012 0.00000 -0.04880 -0.04884 -2.79154 D48 -1.65081 0.00172 0.00000 0.03488 0.03501 -1.61581 D49 0.45307 0.00065 0.00000 0.01558 0.01557 0.46863 D50 2.56563 0.00130 0.00000 0.02468 0.02478 2.59041 D51 1.03705 0.00024 0.00000 0.02207 0.02217 1.05922 D52 3.14093 -0.00082 0.00000 0.00277 0.00273 -3.13953 D53 -1.02969 -0.00018 0.00000 0.01187 0.01194 -1.01775 D54 1.52416 -0.00043 0.00000 -0.04493 -0.04521 1.47894 D55 -2.20732 -0.00012 0.00000 -0.07327 -0.07270 -2.28002 D56 -1.27456 -0.00231 0.00000 -0.03945 -0.03977 -1.31433 D57 1.27715 -0.00200 0.00000 -0.06780 -0.06726 1.20990 D58 -0.82067 0.00117 0.00000 0.00457 0.00463 -0.81603 D59 1.30266 0.00062 0.00000 0.00301 0.00303 1.30569 D60 -2.96127 0.00048 0.00000 0.00117 0.00119 -2.96008 D61 -2.95442 0.00111 0.00000 0.01596 0.01596 -2.93846 D62 -0.83109 0.00056 0.00000 0.01440 0.01436 -0.81674 D63 1.18816 0.00042 0.00000 0.01256 0.01252 1.20068 D64 1.26933 0.00047 0.00000 0.00955 0.00953 1.27886 D65 -2.89053 -0.00008 0.00000 0.00799 0.00792 -2.88261 D66 -0.87128 -0.00022 0.00000 0.00615 0.00609 -0.86519 D67 0.85378 0.00026 0.00000 -0.01651 -0.01669 0.83710 D68 2.98297 0.00000 0.00000 -0.01034 -0.01045 2.97252 D69 -1.27103 -0.00010 0.00000 -0.01535 -0.01545 -1.28649 D70 -1.26343 0.00032 0.00000 -0.01468 -0.01476 -1.27819 D71 0.86576 0.00006 0.00000 -0.00851 -0.00852 0.85723 D72 2.89493 -0.00005 0.00000 -0.01352 -0.01353 2.88141 D73 2.99028 0.00051 0.00000 -0.01239 -0.01248 2.97780 D74 -1.16372 0.00025 0.00000 -0.00622 -0.00624 -1.16996 D75 0.86546 0.00015 0.00000 -0.01123 -0.01124 0.85422 D76 -0.91324 -0.00012 0.00000 0.02287 0.02282 -0.89042 D77 1.19924 -0.00058 0.00000 0.01924 0.01919 1.21843 D78 -3.03083 -0.00008 0.00000 0.02529 0.02527 -3.00555 D79 -3.04751 0.00016 0.00000 0.01735 0.01730 -3.03020 D80 -0.93502 -0.00030 0.00000 0.01372 0.01367 -0.92135 D81 1.11809 0.00020 0.00000 0.01978 0.01976 1.13785 D82 1.21476 0.00022 0.00000 0.02324 0.02317 1.23793 D83 -2.95595 -0.00023 0.00000 0.01961 0.01955 -2.93640 D84 -0.90283 0.00026 0.00000 0.02566 0.02563 -0.87720 D85 1.08905 -0.00112 0.00000 -0.00549 -0.00570 1.08335 D86 -1.51006 0.00069 0.00000 0.04713 0.04751 -1.46255 D87 -0.97918 -0.00116 0.00000 -0.01235 -0.01263 -0.99181 D88 2.70489 0.00065 0.00000 0.04027 0.04058 2.74547 D89 -3.10056 -0.00128 0.00000 -0.01782 -0.01816 -3.11872 D90 0.58351 0.00053 0.00000 0.03480 0.03505 0.61857 Item Value Threshold Converged? Maximum Force 0.008691 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.195331 0.001800 NO RMS Displacement 0.039967 0.001200 NO Predicted change in Energy=-6.035702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076364 -0.926314 0.917492 2 6 0 -0.631724 0.357958 0.564745 3 6 0 -1.444656 1.331155 -0.225983 4 6 0 -2.778197 0.714050 -0.681809 5 6 0 -2.594607 -0.755291 -1.089593 6 6 0 -2.137527 -1.604684 0.108562 7 1 0 -3.517514 0.780803 0.139507 8 1 0 -3.535280 -1.158533 -1.504658 9 1 0 -1.754359 -2.583610 -0.248585 10 6 0 0.710119 0.476087 0.926725 11 6 0 1.726316 1.536463 0.743003 12 6 0 2.424394 1.121468 -0.594012 13 6 0 2.811915 -0.372333 -0.688938 14 6 0 1.677527 -1.372724 -0.284132 15 6 0 1.237213 -0.855576 1.045718 16 1 0 1.298239 2.548585 0.656370 17 1 0 1.739460 1.364641 -1.428409 18 1 0 3.132365 -0.598929 -1.720695 19 1 0 0.871289 -1.363927 -1.040659 20 1 0 -3.007531 -1.840782 0.756212 21 1 0 -1.842318 -0.822675 -1.899329 22 1 0 -3.195959 1.294688 -1.523434 23 1 0 -0.862902 1.677368 -1.103964 24 1 0 2.068341 -2.401934 -0.243421 25 1 0 3.687767 -0.556798 -0.038807 26 1 0 3.327298 1.740902 -0.732732 27 1 0 2.455970 1.563776 1.572905 28 1 0 -1.635425 2.235064 0.387374 29 1 0 1.797935 -1.157885 1.917317 30 1 0 -0.829711 -1.407989 1.858597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404097 0.000000 3 C 2.557213 1.494397 0.000000 4 C 2.853908 2.507598 1.538482 0.000000 5 C 2.522440 2.798048 2.534062 1.535889 0.000000 6 C 1.496870 2.515454 3.034986 2.532128 1.538170 7 H 3.078754 2.947442 2.175594 1.107071 2.173023 8 H 3.459336 3.874637 3.493461 2.181014 1.104422 9 H 2.136830 3.251866 3.927062 3.480012 2.180840 10 C 2.271196 1.394821 2.589002 3.848682 4.062394 11 C 3.735068 2.642159 3.322070 4.795528 5.223115 12 C 4.328205 3.356415 3.892167 5.219258 5.381282 13 C 4.243374 3.736803 4.608102 5.694702 5.434857 14 C 3.037613 3.008070 4.130662 4.936217 4.391027 15 C 2.318207 2.279676 3.686656 4.644522 4.387762 16 H 4.216852 2.920958 3.127963 4.666216 5.396131 17 H 4.322104 3.257083 3.403754 4.624922 4.836635 18 H 4.978012 4.506354 5.187341 6.143121 5.763761 19 H 2.796285 2.793073 3.645650 4.214915 3.519271 20 H 2.142818 3.242773 3.669942 2.940691 2.180778 21 H 2.920943 2.988494 2.756303 2.172498 1.107317 22 H 3.922199 3.437042 2.179856 1.104535 2.179967 23 H 3.303181 2.139831 1.108671 2.185075 2.986108 24 H 3.662560 3.944678 5.126149 5.778448 5.017024 25 H 4.873191 4.456349 5.471852 6.620966 6.372737 26 H 5.406433 4.389742 4.816247 6.191453 6.436404 27 H 4.371212 3.464713 4.301743 5.762141 6.162410 28 H 3.253902 2.135979 1.108896 2.182330 3.470401 29 H 3.052027 3.167092 4.615566 5.585748 5.338354 30 H 1.085601 2.198140 3.496648 3.841004 3.497528 6 7 8 9 10 6 C 0.000000 7 H 2.756061 0.000000 8 H 2.180652 2.542561 0.000000 9 H 1.110255 3.818194 2.603890 0.000000 10 C 3.620509 4.311084 5.158199 4.100823 0.000000 11 C 5.019821 5.332259 6.324507 5.483917 1.480138 12 C 5.360656 5.996697 6.445572 5.595436 2.380735 13 C 5.162525 6.486734 6.447511 5.092594 2.783475 14 C 3.842219 5.639645 5.358070 3.639416 2.412499 15 C 3.581660 5.109441 5.419676 3.689285 1.437120 16 H 5.417953 5.155936 6.463410 6.039596 2.171227 17 H 5.119589 5.516792 5.847658 5.402540 2.719509 18 H 5.668287 7.041655 6.694574 5.475960 3.745900 19 H 3.229806 5.025361 4.435689 3.001506 2.698560 20 H 1.110000 2.741007 2.419817 1.769703 4.383820 21 H 2.174928 3.087762 1.770505 2.415282 4.023469 22 H 3.491425 1.769984 2.476648 4.329508 4.683036 23 H 3.723809 3.065455 3.917205 4.436474 2.835695 24 H 4.295209 6.440359 5.876847 3.827018 3.390724 25 H 5.920627 7.330556 7.394810 5.811084 3.296284 26 H 6.462587 6.966638 7.489831 6.690220 3.347116 27 H 5.769198 6.192753 7.264808 6.184295 2.156064 28 H 3.882461 2.391354 4.325013 4.861914 2.981019 29 H 4.354203 5.930693 6.336647 4.398024 2.198745 30 H 2.193557 3.869156 4.323635 2.584042 2.605610 11 12 13 14 15 11 C 0.000000 12 C 1.564335 0.000000 13 C 2.621543 1.546165 0.000000 14 C 3.085572 2.621989 1.565722 0.000000 15 C 2.460225 2.829631 2.392120 1.493257 0.000000 16 H 1.102336 2.206432 3.554269 4.050316 3.426897 17 H 2.178240 1.106566 2.171189 2.967553 3.361981 18 H 3.550589 2.174949 1.103882 2.186098 3.363109 19 H 3.510668 2.964594 2.207486 1.105636 2.178368 20 H 5.815090 6.332759 6.173391 4.821945 4.367184 21 H 5.028181 4.867071 4.830087 3.911614 4.261208 22 H 5.424388 5.699316 6.290461 5.692259 5.556724 23 H 3.183582 3.372742 4.228215 4.053265 3.930320 24 H 4.074431 3.558658 2.206958 1.101665 2.178044 25 H 2.973257 2.172773 1.106261 2.183342 2.696419 26 H 2.186946 1.103711 2.175615 3.552133 3.777967 27 H 1.105385 2.211824 2.998525 3.560560 2.759811 28 H 3.451930 4.322655 5.266479 4.943956 4.270541 29 H 2.940009 3.448865 2.904791 2.215182 1.079577 30 H 4.055568 4.796108 4.563328 3.298298 2.288692 16 17 18 19 20 16 H 0.000000 17 H 2.437766 0.000000 18 H 4.349862 2.425123 0.000000 19 H 4.286017 2.889490 2.481961 0.000000 20 H 6.149485 6.130353 6.736140 4.301323 0.000000 21 H 5.268784 4.223180 4.982915 2.897228 3.073461 22 H 5.149914 4.936829 6.608508 4.883012 3.881168 23 H 2.920330 2.641088 4.639401 3.501556 4.520738 24 H 5.090217 3.962252 2.562286 1.773691 5.203714 25 H 3.979512 3.069011 1.771721 3.096403 6.863503 26 H 2.588250 1.773914 2.547328 3.970738 7.428019 27 H 1.774887 3.092076 3.997825 4.232420 6.489055 28 H 2.962606 3.929955 5.933573 4.612551 4.316392 29 H 3.946847 4.190518 3.915133 3.106566 4.990693 30 H 4.650591 5.009244 5.400366 3.361701 2.479004 21 22 23 24 25 21 H 0.000000 22 H 2.541036 0.000000 23 H 2.800370 2.401157 0.000000 24 H 4.530932 6.558681 5.096412 0.000000 25 H 5.840725 7.281332 5.180216 2.463520 0.000000 26 H 5.887088 6.586137 4.207092 4.357463 2.427117 27 H 6.018873 6.450118 4.265377 4.379058 2.934583 28 H 3.823818 2.640220 1.769719 5.968042 6.025985 29 H 5.284941 6.541625 4.924109 2.507901 2.785532 30 H 3.935731 4.933733 4.277534 3.715524 4.973155 26 27 28 29 30 26 H 0.000000 27 H 2.471143 0.000000 28 H 5.111502 4.312264 0.000000 29 H 4.214816 2.821182 5.063673 0.000000 30 H 5.823335 4.439449 4.010674 2.640175 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098529 -0.840543 -0.936725 2 6 0 0.537346 0.410973 -0.636283 3 6 0 1.289800 1.524009 0.018078 4 6 0 2.714949 1.091801 0.404179 5 6 0 2.730768 -0.353462 0.923719 6 6 0 2.286780 -1.336167 -0.173155 7 1 0 3.379410 1.175707 -0.477330 8 1 0 3.739278 -0.619443 1.286913 9 1 0 2.045165 -2.320862 0.279244 10 6 0 -0.832170 0.354851 -0.894745 11 6 0 -1.946489 1.309542 -0.700662 12 6 0 -2.492422 0.924195 0.713767 13 6 0 -2.698858 -0.591261 0.940489 14 6 0 -1.490546 -1.490492 0.512878 15 6 0 -1.211124 -1.031330 -0.880287 16 1 0 -1.631539 2.365791 -0.717674 17 1 0 -1.780236 1.303079 1.471215 18 1 0 -2.914610 -0.772113 2.007869 19 1 0 -0.637153 -1.336675 1.198802 20 1 0 3.128056 -1.525035 -0.872214 21 1 0 2.052677 -0.440282 1.794813 22 1 0 3.124447 1.776719 1.167852 23 1 0 0.738471 1.870840 0.915238 24 1 0 -1.763251 -2.556139 0.573669 25 1 0 -3.593344 -0.918654 0.377887 26 1 0 -3.447472 1.450709 0.883591 27 1 0 -2.733524 1.194244 -1.468229 28 1 0 1.330523 2.393963 -0.668341 29 1 0 -1.796232 -1.458176 -1.680872 30 1 0 0.839946 -1.416371 -1.819950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6975075 0.6754930 0.5960650 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6620783011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001691 -0.003163 -0.003326 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.881394075365E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001593802 0.000077710 -0.000526212 2 6 0.001449790 0.000085673 0.000298947 3 6 -0.000201680 -0.000117950 0.000543094 4 6 -0.000045216 0.000101467 -0.000218020 5 6 -0.000049128 0.000006146 -0.000176868 6 6 0.000123128 -0.000392725 0.000294727 7 1 -0.000108978 -0.000036347 -0.000075266 8 1 -0.000046680 -0.000003169 0.000167111 9 1 -0.000188036 0.000123118 0.000078695 10 6 -0.002544377 -0.001307354 0.000498963 11 6 0.000026575 0.000073429 -0.000515826 12 6 0.000275258 0.000548951 -0.000035397 13 6 0.000396324 -0.000660281 -0.000243817 14 6 0.000332507 0.000448867 -0.000174562 15 6 -0.001963939 0.001126050 0.001027760 16 1 -0.000135513 -0.000025938 0.000191156 17 1 0.000059675 0.000189387 -0.000115512 18 1 -0.000125319 0.000036067 -0.000061173 19 1 0.000511379 0.000194999 -0.000057552 20 1 0.000023297 0.000067364 -0.000013660 21 1 -0.000102816 0.000035361 -0.000083514 22 1 0.000066082 0.000055334 0.000016700 23 1 -0.000027523 -0.000249588 -0.000109744 24 1 -0.000189637 -0.000011628 0.000175547 25 1 0.000081573 -0.000142729 -0.000132127 26 1 0.000052836 -0.000041354 0.000074029 27 1 0.000147358 -0.000190483 -0.000270786 28 1 0.000146079 0.000146771 -0.000137974 29 1 0.000216573 -0.000551395 -0.000351042 30 1 0.000226605 0.000414251 -0.000067678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544377 RMS 0.000512519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002774181 RMS 0.000429744 Search for a saddle point. Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04130 -0.00006 0.00033 0.00271 0.00491 Eigenvalues --- 0.00831 0.01038 0.01440 0.01638 0.02037 Eigenvalues --- 0.02435 0.02826 0.02963 0.03056 0.03067 Eigenvalues --- 0.03124 0.03134 0.03323 0.03374 0.03401 Eigenvalues --- 0.03449 0.03917 0.03983 0.04481 0.04487 Eigenvalues --- 0.04751 0.05829 0.05909 0.06112 0.06642 Eigenvalues --- 0.06664 0.06768 0.06859 0.07080 0.07164 Eigenvalues --- 0.07270 0.07309 0.07442 0.07595 0.07898 Eigenvalues --- 0.08620 0.09001 0.09498 0.09537 0.09769 Eigenvalues --- 0.12218 0.12652 0.12908 0.13934 0.15013 Eigenvalues --- 0.16132 0.16454 0.24006 0.24381 0.24449 Eigenvalues --- 0.24546 0.25120 0.25311 0.25386 0.25405 Eigenvalues --- 0.25433 0.25437 0.25452 0.25527 0.25574 Eigenvalues --- 0.26112 0.26312 0.26845 0.27138 0.27439 Eigenvalues --- 0.27801 0.30449 0.31385 0.34323 0.34444 Eigenvalues --- 0.34813 0.35611 0.36103 0.38065 0.41046 Eigenvalues --- 0.43308 0.44173 0.48027 0.74687 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D14 D16 1 0.34417 0.26857 0.26010 -0.23372 -0.21981 D15 D54 D1 D8 D18 1 -0.21191 0.19530 0.18450 -0.17924 -0.17037 RFO step: Lambda0=1.304338374D-05 Lambda=-5.73000342D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08827443 RMS(Int)= 0.00413651 Iteration 2 RMS(Cart)= 0.00534597 RMS(Int)= 0.00055285 Iteration 3 RMS(Cart)= 0.00001616 RMS(Int)= 0.00055267 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65336 -0.00110 0.00000 0.00693 0.00738 2.66073 R2 2.82867 0.00004 0.00000 0.00230 0.00311 2.83178 R3 2.05149 -0.00019 0.00000 0.00016 0.00016 2.05165 R4 2.82400 -0.00016 0.00000 0.00013 -0.00016 2.82384 R5 2.63583 -0.00277 0.00000 -0.01098 -0.01098 2.62485 R6 2.90731 0.00017 0.00000 0.00266 0.00189 2.90920 R7 2.09509 -0.00001 0.00000 0.00240 0.00240 2.09749 R8 2.09551 0.00002 0.00000 -0.00536 -0.00536 2.09015 R9 2.90241 0.00019 0.00000 0.00397 0.00357 2.90598 R10 2.09206 0.00001 0.00000 0.00074 0.00074 2.09280 R11 2.08727 -0.00001 0.00000 -0.00471 -0.00471 2.08256 R12 2.90672 0.00033 0.00000 0.00273 0.00299 2.90971 R13 2.08706 -0.00002 0.00000 -0.00482 -0.00482 2.08223 R14 2.09253 -0.00001 0.00000 0.00155 0.00155 2.09408 R15 2.09808 -0.00020 0.00000 -0.00764 -0.00764 2.09043 R16 2.09760 -0.00004 0.00000 0.00179 0.00179 2.09938 R17 2.79706 0.00050 0.00000 0.00265 0.00273 2.79979 R18 2.71576 -0.00116 0.00000 -0.01251 -0.01253 2.70323 R19 2.95616 0.00023 0.00000 -0.00373 -0.00388 2.95229 R20 2.08311 0.00001 0.00000 0.00019 0.00019 2.08330 R21 2.08888 -0.00011 0.00000 0.00202 0.00202 2.09089 R22 2.92183 0.00050 0.00000 0.00429 0.00426 2.92609 R23 2.09111 0.00009 0.00000 -0.00180 -0.00180 2.08931 R24 2.08571 0.00001 0.00000 0.00073 0.00073 2.08644 R25 2.95879 0.00011 0.00000 -0.00441 -0.00448 2.95431 R26 2.08604 0.00001 0.00000 0.00100 0.00100 2.08704 R27 2.09053 0.00001 0.00000 -0.00208 -0.00208 2.08845 R28 2.82185 0.00059 0.00000 0.01060 0.01079 2.83263 R29 2.08935 -0.00033 0.00000 -0.00249 -0.00249 2.08686 R30 2.08185 -0.00005 0.00000 -0.00205 -0.00205 2.07980 R31 2.04010 -0.00002 0.00000 -0.00163 -0.00163 2.03848 A1 2.09815 0.00013 0.00000 0.00652 0.00523 2.10338 A2 2.15516 -0.00050 0.00000 -0.01070 -0.01135 2.14381 A3 2.01360 0.00034 0.00000 -0.00916 -0.01003 2.00357 A4 2.16075 0.00057 0.00000 0.00159 -0.00007 2.16068 A5 1.89327 -0.00248 0.00000 -0.02547 -0.02460 1.86867 A6 2.22118 0.00193 0.00000 0.02216 0.02285 2.24403 A7 1.94666 -0.00027 0.00000 -0.02073 -0.02403 1.92263 A8 1.91447 0.00003 0.00000 -0.01200 -0.01176 1.90271 A9 1.90896 0.00015 0.00000 0.02237 0.02373 1.93269 A10 1.92352 0.00003 0.00000 -0.01014 -0.00995 1.91357 A11 1.91955 0.00011 0.00000 0.01926 0.02047 1.94002 A12 1.84809 -0.00003 0.00000 0.00278 0.00250 1.85058 A13 1.93777 -0.00004 0.00000 -0.03610 -0.03948 1.89829 A14 1.91225 -0.00002 0.00000 -0.00078 -0.00018 1.91208 A15 1.92063 0.00007 0.00000 0.01613 0.01745 1.93808 A16 1.91185 -0.00001 0.00000 0.00195 0.00231 1.91416 A17 1.92390 0.00003 0.00000 0.01863 0.02007 1.94397 A18 1.85564 -0.00002 0.00000 0.00187 0.00125 1.85689 A19 1.93584 0.00010 0.00000 -0.02461 -0.02648 1.90936 A20 1.92545 -0.00005 0.00000 0.01960 0.02051 1.94596 A21 1.91089 -0.00005 0.00000 -0.00496 -0.00498 1.90591 A22 1.92221 0.00001 0.00000 0.01388 0.01468 1.93688 A23 1.91147 -0.00006 0.00000 -0.00439 -0.00425 1.90722 A24 1.85627 0.00003 0.00000 0.00143 0.00117 1.85744 A25 1.96206 -0.00026 0.00000 -0.01474 -0.01530 1.94676 A26 1.90579 0.00018 0.00000 0.02281 0.02325 1.92904 A27 1.91423 0.00003 0.00000 -0.01449 -0.01484 1.89939 A28 1.91651 0.00003 0.00000 0.01029 0.01051 1.92703 A29 1.91669 0.00008 0.00000 -0.00539 -0.00565 1.91104 A30 1.84486 -0.00005 0.00000 0.00279 0.00284 1.84770 A31 2.33082 0.00138 0.00000 0.02074 0.02098 2.35180 A32 1.87114 -0.00158 0.00000 -0.01166 -0.01169 1.85946 A33 2.00678 0.00025 0.00000 -0.00194 -0.00233 2.00445 A34 1.79508 0.00044 0.00000 0.03339 0.03331 1.82839 A35 1.98331 -0.00009 0.00000 -0.00930 -0.00958 1.97373 A36 1.95811 -0.00020 0.00000 -0.01134 -0.01120 1.94691 A37 1.92804 -0.00002 0.00000 0.00551 0.00558 1.93363 A38 1.93229 -0.00028 0.00000 -0.01902 -0.01900 1.91329 A39 1.86780 0.00013 0.00000 0.00068 0.00059 1.86839 A40 2.00492 -0.00021 0.00000 0.00034 0.00004 2.00496 A41 1.88594 0.00000 0.00000 0.00513 0.00519 1.89113 A42 1.90032 0.00012 0.00000 -0.00354 -0.00343 1.89689 A43 1.89774 0.00004 0.00000 0.00241 0.00247 1.90022 A44 1.90654 0.00012 0.00000 -0.00337 -0.00328 1.90326 A45 1.86320 -0.00006 0.00000 -0.00095 -0.00098 1.86222 A46 2.00406 -0.00048 0.00000 -0.01059 -0.01102 1.99304 A47 1.90547 0.00005 0.00000 -0.00420 -0.00424 1.90123 A48 1.90017 0.00030 0.00000 0.00884 0.00908 1.90925 A49 1.89739 0.00020 0.00000 -0.00206 -0.00199 1.89539 A50 1.89139 0.00004 0.00000 0.01005 0.01016 1.90156 A51 1.86004 -0.00008 0.00000 -0.00137 -0.00142 1.85862 A52 1.79529 0.00063 0.00000 0.01264 0.01280 1.80808 A53 1.92445 -0.00042 0.00000 -0.02207 -0.02227 1.90218 A54 1.92777 -0.00007 0.00000 0.01238 0.01250 1.94028 A55 1.97316 0.00011 0.00000 -0.00355 -0.00347 1.96969 A56 1.97712 -0.00039 0.00000 -0.00418 -0.00449 1.97263 A57 1.86649 0.00013 0.00000 0.00430 0.00440 1.87089 A58 1.93405 -0.00030 0.00000 -0.01175 -0.01202 1.92203 A59 2.11393 0.00095 0.00000 0.02458 0.02324 2.13717 A60 2.05881 -0.00082 0.00000 -0.04452 -0.04446 2.01435 D1 0.41740 -0.00024 0.00000 -0.05843 -0.05892 0.35848 D2 -2.59724 -0.00045 0.00000 -0.04636 -0.04709 -2.64433 D3 -2.52223 -0.00003 0.00000 0.02443 0.02417 -2.49806 D4 0.74631 -0.00024 0.00000 0.03650 0.03601 0.78232 D5 0.02470 0.00018 0.00000 0.01137 0.01141 0.03611 D6 2.15618 0.00017 0.00000 0.03068 0.03087 2.18705 D7 -2.11300 0.00023 0.00000 0.03878 0.03888 -2.07412 D8 2.98005 -0.00011 0.00000 -0.06540 -0.06568 2.91437 D9 -1.17165 -0.00011 0.00000 -0.04609 -0.04622 -1.21787 D10 0.84235 -0.00006 0.00000 -0.03799 -0.03821 0.80414 D11 -0.06844 0.00014 0.00000 0.12490 0.12464 0.05620 D12 -2.20454 0.00026 0.00000 0.16008 0.16029 -2.04425 D13 2.05885 0.00020 0.00000 0.15081 0.15057 2.20941 D14 2.92169 0.00004 0.00000 0.10659 0.10614 3.02782 D15 0.78558 0.00016 0.00000 0.14176 0.14179 0.92737 D16 -1.23421 0.00010 0.00000 0.13250 0.13206 -1.10215 D17 3.06669 0.00008 0.00000 0.01349 0.01332 3.08001 D18 0.36610 0.00010 0.00000 -0.00378 -0.00389 0.36222 D19 0.05768 0.00001 0.00000 0.02821 0.02832 0.08599 D20 -2.64290 0.00003 0.00000 0.01094 0.01111 -2.63180 D21 -0.67242 0.00009 0.00000 -0.13912 -0.13854 -0.81095 D22 1.44160 0.00003 0.00000 -0.16057 -0.16050 1.28111 D23 -2.80725 0.00003 0.00000 -0.14940 -0.14881 -2.95606 D24 1.45848 -0.00004 0.00000 -0.17560 -0.17553 1.28294 D25 -2.71069 -0.00010 0.00000 -0.19705 -0.19749 -2.90818 D26 -0.67636 -0.00010 0.00000 -0.18588 -0.18581 -0.86216 D27 -2.79357 0.00001 0.00000 -0.16679 -0.16631 -2.95989 D28 -0.67955 -0.00005 0.00000 -0.18824 -0.18827 -0.86783 D29 1.35478 -0.00005 0.00000 -0.17708 -0.17659 1.17819 D30 1.10071 -0.00019 0.00000 0.10798 0.10770 1.20840 D31 -3.04779 -0.00015 0.00000 0.12230 0.12204 -2.92575 D32 -1.01070 -0.00016 0.00000 0.13252 0.13251 -0.87818 D33 -1.01355 -0.00013 0.00000 0.13102 0.13119 -0.88236 D34 1.12114 -0.00008 0.00000 0.14534 0.14553 1.26667 D35 -3.12495 -0.00010 0.00000 0.15556 0.15600 -2.96895 D36 -3.04955 -0.00012 0.00000 0.11675 0.11633 -2.93322 D37 -0.91485 -0.00007 0.00000 0.13107 0.13067 -0.78418 D38 1.12224 -0.00008 0.00000 0.14129 0.14114 1.26338 D39 -0.75573 0.00007 0.00000 -0.03549 -0.03492 -0.79066 D40 -2.88112 0.00000 0.00000 -0.06191 -0.06162 -2.94274 D41 1.38058 -0.00001 0.00000 -0.06809 -0.06782 1.31276 D42 -2.89231 0.00006 0.00000 -0.05317 -0.05275 -2.94506 D43 1.26549 -0.00002 0.00000 -0.07958 -0.07944 1.18604 D44 -0.75600 -0.00002 0.00000 -0.08577 -0.08565 -0.84165 D45 1.35533 0.00005 0.00000 -0.06038 -0.06020 1.29512 D46 -0.77006 -0.00003 0.00000 -0.08680 -0.08690 -0.85696 D47 -2.79154 -0.00004 0.00000 -0.09298 -0.09310 -2.88465 D48 -1.61581 0.00021 0.00000 -0.05141 -0.05164 -1.66745 D49 0.46863 0.00042 0.00000 -0.02844 -0.02862 0.44002 D50 2.59041 0.00038 0.00000 -0.04315 -0.04320 2.54720 D51 1.05922 -0.00011 0.00000 -0.03435 -0.03448 1.02474 D52 -3.13953 0.00010 0.00000 -0.01137 -0.01145 3.13221 D53 -1.01775 0.00005 0.00000 -0.02609 -0.02604 -1.04379 D54 1.47894 0.00102 0.00000 0.04072 0.04088 1.51983 D55 -2.28002 0.00041 0.00000 -0.02567 -0.02642 -2.30644 D56 -1.31433 0.00060 0.00000 0.01995 0.02025 -1.29408 D57 1.20990 -0.00001 0.00000 -0.04644 -0.04706 1.16283 D58 -0.81603 0.00027 0.00000 0.04005 0.04026 -0.77577 D59 1.30569 0.00017 0.00000 0.04720 0.04736 1.35305 D60 -2.96008 0.00016 0.00000 0.04697 0.04716 -2.91292 D61 -2.93846 0.00012 0.00000 0.02894 0.02886 -2.90959 D62 -0.81674 0.00003 0.00000 0.03609 0.03597 -0.78077 D63 1.20068 0.00002 0.00000 0.03585 0.03577 1.23645 D64 1.27886 0.00015 0.00000 0.03657 0.03653 1.31539 D65 -2.88261 0.00006 0.00000 0.04372 0.04363 -2.83897 D66 -0.86519 0.00005 0.00000 0.04349 0.04343 -0.82176 D67 0.83710 -0.00016 0.00000 -0.02821 -0.02827 0.80883 D68 2.97252 -0.00020 0.00000 -0.04160 -0.04167 2.93085 D69 -1.28649 -0.00011 0.00000 -0.04065 -0.04068 -1.32717 D70 -1.27819 -0.00004 0.00000 -0.03688 -0.03687 -1.31507 D71 0.85723 -0.00008 0.00000 -0.05027 -0.05027 0.80696 D72 2.88141 0.00001 0.00000 -0.04932 -0.04929 2.83212 D73 2.97780 -0.00006 0.00000 -0.03523 -0.03526 2.94254 D74 -1.16996 -0.00010 0.00000 -0.04862 -0.04866 -1.21862 D75 0.85422 -0.00001 0.00000 -0.04767 -0.04768 0.80654 D76 -0.89042 -0.00020 0.00000 -0.01600 -0.01607 -0.90649 D77 1.21843 0.00007 0.00000 -0.02373 -0.02382 1.19462 D78 -3.00555 -0.00007 0.00000 -0.02445 -0.02464 -3.03020 D79 -3.03020 -0.00009 0.00000 -0.00155 -0.00153 -3.03173 D80 -0.92135 0.00018 0.00000 -0.00928 -0.00927 -0.93062 D81 1.13785 0.00004 0.00000 -0.01000 -0.01010 1.12775 D82 1.23793 -0.00012 0.00000 -0.00420 -0.00423 1.23370 D83 -2.93640 0.00016 0.00000 -0.01193 -0.01197 -2.94837 D84 -0.87720 0.00002 0.00000 -0.01265 -0.01280 -0.89000 D85 1.08335 0.00015 0.00000 0.02785 0.02802 1.11137 D86 -1.46255 0.00005 0.00000 0.06516 0.06443 -1.39812 D87 -0.99181 0.00022 0.00000 0.04823 0.04854 -0.94327 D88 2.74547 0.00013 0.00000 0.08555 0.08495 2.83042 D89 -3.11872 0.00027 0.00000 0.04844 0.04879 -3.06993 D90 0.61857 0.00017 0.00000 0.08576 0.08520 0.70376 Item Value Threshold Converged? Maximum Force 0.002774 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.379430 0.001800 NO RMS Displacement 0.088113 0.001200 NO Predicted change in Energy=-4.817640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065124 -0.923452 0.871906 2 6 0 -0.645616 0.370055 0.506784 3 6 0 -1.471413 1.313054 -0.306712 4 6 0 -2.848562 0.692081 -0.603114 5 6 0 -2.646469 -0.758129 -1.073029 6 6 0 -2.153469 -1.614372 0.107915 7 1 0 -3.465931 0.703498 0.316234 8 1 0 -3.570726 -1.175411 -1.504007 9 1 0 -1.808979 -2.602901 -0.249629 10 6 0 0.687044 0.487086 0.880518 11 6 0 1.723955 1.534796 0.731500 12 6 0 2.519101 1.128332 -0.550395 13 6 0 2.876166 -0.375325 -0.645946 14 6 0 1.688975 -1.337881 -0.317104 15 6 0 1.192536 -0.844970 1.008596 16 1 0 1.302625 2.548039 0.625737 17 1 0 1.920097 1.410659 -1.435759 18 1 0 3.234616 -0.594300 -1.667362 19 1 0 0.930337 -1.258563 -1.115663 20 1 0 -3.000772 -1.818916 0.796711 21 1 0 -1.887815 -0.777200 -1.880525 22 1 0 -3.396744 1.284788 -1.353241 23 1 0 -0.944584 1.524786 -1.260439 24 1 0 2.023269 -2.386084 -0.288893 25 1 0 3.717240 -0.596801 0.035908 26 1 0 3.448478 1.722833 -0.593467 27 1 0 2.407425 1.556801 1.601340 28 1 0 -1.574951 2.286712 0.207722 29 1 0 1.762638 -1.167815 1.865556 30 1 0 -0.831268 -1.368378 1.834228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408000 0.000000 3 C 2.560502 1.494310 0.000000 4 C 2.822460 2.487678 1.539481 0.000000 5 C 2.512122 2.787835 2.501559 1.537781 0.000000 6 C 1.498515 2.524018 3.034294 2.511661 1.539750 7 H 2.952899 2.846344 2.176631 1.107464 2.176677 8 H 3.462151 3.871436 3.468874 2.195599 1.101870 9 H 2.152140 3.280860 3.930892 3.473124 2.186907 10 C 2.249396 1.389012 2.598206 3.839751 4.059459 11 C 3.720439 2.649903 3.367111 4.837280 5.254945 12 C 4.368000 3.421702 4.002213 5.385620 5.524038 13 C 4.258884 3.779858 4.676232 5.823547 5.552337 14 C 3.028292 3.007682 4.124999 4.979135 4.438874 15 C 2.263155 2.259846 3.672019 4.614174 4.367913 16 H 4.209285 2.924620 3.176465 4.710308 5.423273 17 H 4.436771 3.382190 3.575837 4.893849 5.068406 18 H 5.004396 4.551163 5.257002 6.308125 5.913309 19 H 2.836299 2.787177 3.610542 4.283432 3.611896 20 H 2.134067 3.228376 3.655916 2.878851 2.178699 21 H 2.876471 2.925491 2.649423 2.171083 1.108138 22 H 3.906924 3.444581 2.191557 1.102042 2.194297 23 H 3.248891 2.132103 1.109943 2.179588 2.853635 24 H 3.609005 3.918208 5.088884 5.771358 5.007151 25 H 4.865861 4.493445 5.539590 6.721556 6.461622 26 H 5.433483 4.449962 4.945247 6.380850 6.597994 27 H 4.329241 3.453618 4.329602 5.764785 6.168711 28 H 3.317562 2.150970 1.106061 2.195993 3.472683 29 H 3.007207 3.164015 4.618717 5.551280 5.314448 30 H 1.085685 2.195159 3.490486 3.775659 3.481308 6 7 8 9 10 6 C 0.000000 7 H 2.671792 0.000000 8 H 2.190799 2.618121 0.000000 9 H 1.106210 3.741385 2.591321 0.000000 10 C 3.616842 4.196719 5.155430 4.129816 0.000000 11 C 5.033938 5.272421 6.354240 5.528542 1.481583 12 C 5.457903 6.062354 6.580472 5.722310 2.411461 13 C 5.234575 6.504756 6.552773 5.202860 2.804657 14 C 3.875753 5.580448 5.394403 3.720283 2.401805 15 C 3.549500 4.957664 5.395464 3.698992 1.430489 16 H 5.434923 5.122231 6.492260 6.081161 2.165959 17 H 5.303553 5.707789 6.069724 5.605495 2.781824 18 H 5.763992 7.107479 6.832061 5.610908 3.761809 19 H 3.336705 5.022667 4.518550 3.171925 2.662934 20 H 1.110946 2.609560 2.456064 1.769132 4.350247 21 H 2.173781 3.083613 1.769895 2.449330 3.981416 22 H 3.476469 1.769132 2.470947 4.342013 4.722640 23 H 3.631543 3.085061 3.774521 4.336670 2.884914 24 H 4.265927 6.327955 5.851070 3.838577 3.377592 25 H 5.958679 7.305293 7.471317 5.886006 3.327201 26 H 6.558253 7.048095 7.648407 6.816968 3.365296 27 H 5.752252 6.072556 7.269556 6.205422 2.150253 28 H 3.945009 2.468632 4.347347 4.916528 2.967815 29 H 4.315624 5.765427 6.308628 4.392030 2.205878 30 H 2.188353 3.679461 4.322695 2.611978 2.580228 11 12 13 14 15 11 C 0.000000 12 C 1.562282 0.000000 13 C 2.621738 1.548421 0.000000 14 C 3.058279 2.612612 1.563354 0.000000 15 C 2.454073 2.843263 2.406800 1.498964 0.000000 16 H 1.102436 2.208771 3.555175 4.017286 3.416315 17 H 2.179655 1.105615 2.174307 2.976453 3.404714 18 H 3.545375 2.174175 1.104412 2.182914 3.375452 19 H 3.441613 2.922493 2.187921 1.104318 2.179973 20 H 5.794367 6.400778 6.221223 4.844141 4.310139 21 H 5.021244 4.982089 4.937733 3.943611 4.223763 22 H 5.534457 5.972124 6.527300 5.815196 5.583514 23 H 3.330019 3.557872 4.311166 4.002545 3.915551 24 H 4.062523 3.558842 2.213160 1.100581 2.179135 25 H 3.000123 2.180681 1.105161 2.188076 2.716955 26 H 2.182859 1.104096 2.175445 3.541214 3.774849 27 H 1.106452 2.196820 3.000521 3.546235 2.756048 28 H 3.423814 4.321787 5.256199 4.905744 4.255327 29 H 2.931157 3.417798 2.859306 2.190515 1.078715 30 H 4.021640 4.810921 4.569736 3.313727 2.247533 16 17 18 19 20 16 H 0.000000 17 H 2.434065 0.000000 18 H 4.343407 2.408622 0.000000 19 H 4.202534 2.864757 2.460756 0.000000 20 H 6.133412 6.295159 6.815526 4.407355 0.000000 21 H 5.245710 4.414152 5.130125 2.959510 3.080818 22 H 5.253211 5.318971 6.899607 5.024809 3.796322 23 H 3.107194 2.872309 4.703384 3.359065 4.431717 24 H 5.069660 3.967519 2.564766 1.774642 5.171189 25 H 4.008526 3.070085 1.770327 3.087211 6.870522 26 H 2.602327 1.772811 2.562829 3.937314 7.487950 27 H 1.776214 3.079418 3.999486 4.182124 6.425845 28 H 2.919498 3.960285 5.911691 4.538368 4.385892 29 H 3.944151 4.191897 3.870031 3.096550 4.925082 30 H 4.620851 5.097634 5.421414 3.437610 2.446666 21 22 23 24 25 21 H 0.000000 22 H 2.608964 0.000000 23 H 2.563851 2.465624 0.000000 24 H 4.518669 6.632095 5.004693 0.000000 25 H 5.926373 7.488584 5.283394 2.485271 0.000000 26 H 6.031808 6.901174 4.447816 4.359723 2.418480 27 H 6.001669 6.518583 4.407581 4.389408 2.967186 28 H 3.721050 2.599882 1.770139 5.918516 6.029216 29 H 5.245142 6.557068 4.934673 2.488727 2.737542 30 H 3.907068 4.876568 4.237948 3.700237 4.951587 26 27 28 29 30 26 H 0.000000 27 H 2.434858 0.000000 28 H 5.118075 4.281852 0.000000 29 H 4.152673 2.812310 5.081502 0.000000 30 H 5.810809 4.370358 4.069185 2.601837 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092737 -0.826925 -0.899592 2 6 0 0.551945 0.433347 -0.580654 3 6 0 1.316392 1.514942 0.111255 4 6 0 2.773269 1.072592 0.338927 5 6 0 2.773297 -0.356284 0.907332 6 6 0 2.303473 -1.339433 -0.180563 7 1 0 3.320936 1.091016 -0.623465 8 1 0 3.766966 -0.638109 1.291147 9 1 0 2.101180 -2.333958 0.259548 10 6 0 -0.807678 0.375804 -0.858986 11 6 0 -1.946501 1.309067 -0.694091 12 6 0 -2.599757 0.903470 0.665862 13 6 0 -2.772650 -0.620788 0.876465 14 6 0 -1.507066 -1.464942 0.516215 15 6 0 -1.162817 -1.009857 -0.869889 16 1 0 -1.639303 2.367748 -0.680276 17 1 0 -1.978506 1.309556 1.485329 18 1 0 -3.032710 -0.809306 1.933137 19 1 0 -0.710014 -1.248176 1.249181 20 1 0 3.119768 -1.494043 -0.918098 21 1 0 2.078883 -0.405547 1.769499 22 1 0 3.298930 1.771684 1.009335 23 1 0 0.834907 1.730166 1.087894 24 1 0 -1.718670 -2.543384 0.575087 25 1 0 -3.626932 -0.979859 0.274261 26 1 0 -3.586690 1.392249 0.743870 27 1 0 -2.685686 1.196356 -1.509650 28 1 0 1.270940 2.457344 -0.465965 29 1 0 -1.748790 -1.450991 -1.660877 30 1 0 0.846917 -1.358704 -1.813647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7507739 0.6614221 0.5829137 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2488155516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004771 0.003047 -0.000431 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.889514416583E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003316731 -0.005030272 0.003400334 2 6 0.003471587 0.005244151 0.000461714 3 6 -0.000163005 -0.000199271 0.000094720 4 6 0.000593151 0.000137044 -0.000248797 5 6 0.000208931 -0.000216253 0.000216207 6 6 0.000246390 0.000436262 -0.000881757 7 1 -0.000758658 0.000635583 -0.000585089 8 1 -0.000597700 0.000181805 0.001021204 9 1 0.000812434 -0.000239337 -0.000283342 10 6 -0.002450316 0.010425092 -0.002624794 11 6 0.000342886 0.000939716 0.000857954 12 6 -0.000381896 -0.000927884 0.000599791 13 6 -0.001039065 0.000571347 -0.000235551 14 6 0.000051831 0.000234334 -0.000577066 15 6 0.001034703 -0.010405973 -0.004339761 16 1 0.000278528 0.000106599 -0.000386464 17 1 -0.000315589 -0.000085088 0.000000929 18 1 0.000202893 -0.000088678 0.000078483 19 1 -0.001221711 -0.001139569 -0.000262862 20 1 -0.000144424 -0.000885420 -0.000309457 21 1 -0.000962024 -0.000755662 -0.000875344 22 1 0.000777604 -0.000114183 -0.000659564 23 1 0.000209253 0.001071428 0.000072977 24 1 0.000523625 0.000049332 -0.000111183 25 1 -0.000291656 0.000163983 0.000291723 26 1 -0.000039214 0.000083122 -0.000167488 27 1 -0.000286814 0.000362232 0.000545829 28 1 -0.000350889 -0.000430834 0.000637851 29 1 -0.002040081 -0.000088402 0.002984104 30 1 -0.001027505 -0.000035202 0.001284699 ------------------------------------------------------------------- Cartesian Forces: Max 0.010425092 RMS 0.002037930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008102473 RMS 0.001432030 Search for a saddle point. Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04226 -0.00020 0.00247 0.00341 0.00491 Eigenvalues --- 0.00862 0.01113 0.01442 0.01631 0.02031 Eigenvalues --- 0.02433 0.02824 0.02960 0.03055 0.03067 Eigenvalues --- 0.03123 0.03133 0.03322 0.03374 0.03401 Eigenvalues --- 0.03451 0.03909 0.03978 0.04478 0.04483 Eigenvalues --- 0.04749 0.05798 0.05902 0.06114 0.06627 Eigenvalues --- 0.06660 0.06770 0.06855 0.07038 0.07161 Eigenvalues --- 0.07267 0.07303 0.07375 0.07589 0.07828 Eigenvalues --- 0.08532 0.09006 0.09477 0.09536 0.09740 Eigenvalues --- 0.12196 0.12628 0.12892 0.13931 0.14800 Eigenvalues --- 0.16089 0.16295 0.24036 0.24387 0.24450 Eigenvalues --- 0.24549 0.25133 0.25312 0.25390 0.25405 Eigenvalues --- 0.25433 0.25437 0.25453 0.25551 0.25597 Eigenvalues --- 0.26112 0.26324 0.26849 0.27147 0.27437 Eigenvalues --- 0.27892 0.30458 0.31331 0.34325 0.34451 Eigenvalues --- 0.34815 0.35615 0.36116 0.38070 0.41060 Eigenvalues --- 0.43300 0.44183 0.48029 0.74664 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D14 D54 1 0.34560 0.26114 0.24967 -0.20365 0.19817 D8 D16 D15 A32 D18 1 -0.19243 -0.18274 -0.17261 -0.17019 -0.16727 RFO step: Lambda0=1.297901981D-03 Lambda=-2.53529986D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08876400 RMS(Int)= 0.00629817 Iteration 2 RMS(Cart)= 0.00697327 RMS(Int)= 0.00089188 Iteration 3 RMS(Cart)= 0.00005626 RMS(Int)= 0.00089013 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66073 0.00457 0.00000 -0.00663 -0.00596 2.65477 R2 2.83178 0.00077 0.00000 0.00057 0.00044 2.83223 R3 2.05165 0.00093 0.00000 0.00087 0.00087 2.05252 R4 2.82384 -0.00022 0.00000 -0.00020 0.00051 2.82435 R5 2.62485 -0.00629 0.00000 0.01409 0.01409 2.63895 R6 2.90920 0.00045 0.00000 -0.00494 -0.00508 2.90412 R7 2.09749 0.00024 0.00000 0.00072 0.00072 2.09821 R8 2.09015 -0.00005 0.00000 0.00077 0.00077 2.09092 R9 2.90598 0.00132 0.00000 -0.00145 -0.00169 2.90429 R10 2.09280 -0.00006 0.00000 0.00070 0.00070 2.09350 R11 2.08256 0.00000 0.00000 0.00180 0.00180 2.08435 R12 2.90971 0.00095 0.00000 0.00223 0.00143 2.91113 R13 2.08223 0.00003 0.00000 0.00393 0.00393 2.08617 R14 2.09408 -0.00001 0.00000 -0.00142 -0.00142 2.09266 R15 2.09043 0.00056 0.00000 0.00796 0.00796 2.09839 R16 2.09938 0.00008 0.00000 -0.00148 -0.00148 2.09790 R17 2.79979 -0.00105 0.00000 -0.00670 -0.00643 2.79336 R18 2.70323 0.00810 0.00000 0.02070 0.02056 2.72379 R19 2.95229 0.00007 0.00000 0.00706 0.00685 2.95914 R20 2.08330 0.00003 0.00000 0.00023 0.00023 2.08353 R21 2.09089 0.00026 0.00000 -0.00162 -0.00162 2.08928 R22 2.92609 0.00089 0.00000 -0.00304 -0.00303 2.92306 R23 2.08931 0.00015 0.00000 0.00112 0.00112 2.09043 R24 2.08644 0.00002 0.00000 -0.00006 -0.00006 2.08638 R25 2.95431 0.00034 0.00000 0.00638 0.00615 2.96046 R26 2.08704 0.00001 0.00000 -0.00109 -0.00109 2.08594 R27 2.08845 -0.00007 0.00000 0.00203 0.00203 2.09048 R28 2.83263 -0.00055 0.00000 -0.01451 -0.01420 2.81843 R29 2.08686 0.00095 0.00000 0.00406 0.00406 2.09092 R30 2.07980 0.00011 0.00000 0.00101 0.00101 2.08080 R31 2.03848 0.00132 0.00000 -0.00073 -0.00073 2.03775 A1 2.10338 -0.00203 0.00000 0.00928 0.00532 2.10870 A2 2.14381 0.00129 0.00000 0.01066 0.01155 2.15536 A3 2.00357 0.00060 0.00000 -0.00217 -0.00167 2.00190 A4 2.16068 0.00190 0.00000 -0.00680 -0.00878 2.15190 A5 1.86867 -0.00590 0.00000 0.03768 0.03862 1.90729 A6 2.24403 0.00390 0.00000 -0.03354 -0.03276 2.21127 A7 1.92263 -0.00082 0.00000 0.00323 0.00084 1.92347 A8 1.90271 0.00012 0.00000 0.00010 0.00048 1.90319 A9 1.93269 0.00035 0.00000 -0.00217 -0.00109 1.93160 A10 1.91357 0.00010 0.00000 0.00620 0.00665 1.92022 A11 1.94002 0.00047 0.00000 -0.00583 -0.00496 1.93505 A12 1.85058 -0.00019 0.00000 -0.00150 -0.00181 1.84878 A13 1.89829 0.00044 0.00000 0.01987 0.01701 1.91530 A14 1.91208 -0.00003 0.00000 -0.00295 -0.00258 1.90950 A15 1.93808 -0.00024 0.00000 -0.00649 -0.00515 1.93294 A16 1.91416 -0.00017 0.00000 -0.00355 -0.00308 1.91108 A17 1.94397 -0.00004 0.00000 -0.00833 -0.00713 1.93684 A18 1.85689 0.00003 0.00000 0.00080 0.00031 1.85720 A19 1.90936 0.00095 0.00000 0.03492 0.02991 1.93926 A20 1.94596 -0.00022 0.00000 -0.01934 -0.01772 1.92824 A21 1.90591 -0.00022 0.00000 0.00275 0.00393 1.90984 A22 1.93688 -0.00041 0.00000 -0.01530 -0.01316 1.92372 A23 1.90722 -0.00019 0.00000 0.00030 0.00098 1.90820 A24 1.85744 0.00006 0.00000 -0.00413 -0.00497 1.85247 A25 1.94676 0.00043 0.00000 0.03845 0.03335 1.98012 A26 1.92904 -0.00001 0.00000 -0.02798 -0.02626 1.90278 A27 1.89939 -0.00025 0.00000 0.00653 0.00763 1.90703 A28 1.92703 -0.00004 0.00000 -0.01521 -0.01313 1.91390 A29 1.91104 -0.00013 0.00000 0.00141 0.00189 1.91293 A30 1.84770 -0.00003 0.00000 -0.00507 -0.00574 1.84196 A31 2.35180 0.00560 0.00000 -0.01602 -0.01573 2.33607 A32 1.85946 -0.00783 0.00000 0.00908 0.00904 1.86850 A33 2.00445 0.00237 0.00000 0.00558 0.00537 2.00982 A34 1.82839 -0.00282 0.00000 -0.03173 -0.03146 1.79693 A35 1.97373 0.00150 0.00000 0.00971 0.00918 1.98290 A36 1.94691 0.00022 0.00000 0.01247 0.01261 1.95952 A37 1.93363 0.00028 0.00000 -0.00758 -0.00754 1.92608 A38 1.91329 0.00139 0.00000 0.02013 0.02002 1.93331 A39 1.86839 -0.00052 0.00000 -0.00238 -0.00239 1.86600 A40 2.00496 0.00206 0.00000 0.00854 0.00857 2.01353 A41 1.89113 -0.00041 0.00000 -0.00536 -0.00550 1.88563 A42 1.89689 -0.00088 0.00000 -0.00110 -0.00098 1.89590 A43 1.90022 -0.00102 0.00000 -0.00217 -0.00209 1.89813 A44 1.90326 -0.00017 0.00000 -0.00103 -0.00113 1.90212 A45 1.86222 0.00033 0.00000 0.00062 0.00061 1.86283 A46 1.99304 0.00119 0.00000 0.01802 0.01757 2.01061 A47 1.90123 -0.00040 0.00000 0.00431 0.00408 1.90532 A48 1.90925 -0.00035 0.00000 -0.01397 -0.01352 1.89574 A49 1.89539 -0.00060 0.00000 -0.00061 -0.00049 1.89491 A50 1.90156 -0.00014 0.00000 -0.01072 -0.01067 1.89088 A51 1.85862 0.00023 0.00000 0.00214 0.00208 1.86070 A52 1.80808 -0.00108 0.00000 -0.02199 -0.02162 1.78646 A53 1.90218 0.00032 0.00000 0.02211 0.02169 1.92387 A54 1.94028 0.00076 0.00000 -0.00757 -0.00726 1.93301 A55 1.96969 0.00027 0.00000 0.00117 0.00148 1.97118 A56 1.97263 0.00020 0.00000 0.01337 0.01284 1.98547 A57 1.87089 -0.00042 0.00000 -0.00658 -0.00653 1.86436 A58 1.92203 -0.00106 0.00000 0.00573 0.00554 1.92756 A59 2.13717 -0.00197 0.00000 -0.02972 -0.03190 2.10527 A60 2.01435 0.00303 0.00000 0.06763 0.06765 2.08200 D1 0.35848 0.00000 0.00000 -0.01959 -0.02078 0.33769 D2 -2.64433 0.00043 0.00000 0.00159 0.00104 -2.64329 D3 -2.49806 0.00055 0.00000 -0.09566 -0.09681 -2.59486 D4 0.78232 0.00098 0.00000 -0.07448 -0.07498 0.70734 D5 0.03611 -0.00009 0.00000 -0.13785 -0.13816 -0.10206 D6 2.18705 0.00016 0.00000 -0.15032 -0.15091 2.03613 D7 -2.07412 -0.00004 0.00000 -0.16832 -0.16801 -2.24213 D8 2.91437 -0.00045 0.00000 -0.06574 -0.06650 2.84788 D9 -1.21787 -0.00020 0.00000 -0.07821 -0.07924 -1.29712 D10 0.80414 -0.00039 0.00000 -0.09621 -0.09634 0.70780 D11 0.05620 -0.00022 0.00000 0.11896 0.11851 0.17471 D12 -2.04425 0.00009 0.00000 0.10929 0.10950 -1.93475 D13 2.20941 0.00005 0.00000 0.11229 0.11204 2.32145 D14 3.02782 -0.00160 0.00000 0.09951 0.09909 3.12691 D15 0.92737 -0.00129 0.00000 0.08985 0.09008 1.01745 D16 -1.10215 -0.00133 0.00000 0.09285 0.09262 -1.00953 D17 3.08001 -0.00037 0.00000 0.02035 0.02001 3.10001 D18 0.36222 -0.00036 0.00000 0.02116 0.02083 0.38304 D19 0.08599 0.00036 0.00000 0.03959 0.03992 0.12591 D20 -2.63180 0.00037 0.00000 0.04040 0.04074 -2.59106 D21 -0.81095 0.00062 0.00000 -0.06639 -0.06537 -0.87632 D22 1.28111 0.00066 0.00000 -0.06046 -0.06031 1.22079 D23 -2.95606 0.00053 0.00000 -0.06517 -0.06456 -3.02062 D24 1.28294 0.00032 0.00000 -0.06036 -0.06004 1.22291 D25 -2.90818 0.00036 0.00000 -0.05442 -0.05498 -2.96316 D26 -0.86216 0.00023 0.00000 -0.05913 -0.05923 -0.92139 D27 -2.95989 0.00042 0.00000 -0.06186 -0.06115 -3.02104 D28 -0.86783 0.00046 0.00000 -0.05593 -0.05610 -0.92392 D29 1.17819 0.00033 0.00000 -0.06063 -0.06034 1.11785 D30 1.20840 -0.00024 0.00000 -0.09280 -0.09385 1.11456 D31 -2.92575 -0.00024 0.00000 -0.10090 -0.10198 -3.02773 D32 -0.87818 -0.00044 0.00000 -0.11577 -0.11608 -0.99426 D33 -0.88236 -0.00036 0.00000 -0.09914 -0.09923 -0.98159 D34 1.26667 -0.00037 0.00000 -0.10723 -0.10737 1.15931 D35 -2.96895 -0.00056 0.00000 -0.12211 -0.12146 -3.09041 D36 -2.93322 -0.00027 0.00000 -0.09284 -0.09342 -3.02664 D37 -0.78418 -0.00027 0.00000 -0.10094 -0.10156 -0.88574 D38 1.26338 -0.00047 0.00000 -0.11581 -0.11565 1.14773 D39 -0.79066 0.00069 0.00000 0.18465 0.18478 -0.60587 D40 -2.94274 0.00042 0.00000 0.20443 0.20484 -2.73790 D41 1.31276 0.00056 0.00000 0.21852 0.21817 1.53093 D42 -2.94506 0.00059 0.00000 0.19530 0.19569 -2.74938 D43 1.18604 0.00033 0.00000 0.21508 0.21574 1.40178 D44 -0.84165 0.00047 0.00000 0.22917 0.22908 -0.61257 D45 1.29512 0.00087 0.00000 0.20918 0.20879 1.50391 D46 -0.85696 0.00061 0.00000 0.22895 0.22885 -0.62811 D47 -2.88465 0.00075 0.00000 0.24305 0.24218 -2.64247 D48 -1.66745 0.00105 0.00000 0.02035 0.02008 -1.64737 D49 0.44002 0.00040 0.00000 -0.00419 -0.00435 0.43567 D50 2.54720 0.00095 0.00000 0.00875 0.00864 2.55584 D51 1.02474 -0.00061 0.00000 0.01954 0.01931 1.04405 D52 3.13221 -0.00126 0.00000 -0.00500 -0.00512 3.12709 D53 -1.04379 -0.00071 0.00000 0.00793 0.00787 -1.03592 D54 1.51983 0.00056 0.00000 -0.04478 -0.04434 1.47548 D55 -2.30644 0.00180 0.00000 0.04510 0.04390 -2.26254 D56 -1.29408 -0.00095 0.00000 -0.03789 -0.03758 -1.33167 D57 1.16283 0.00029 0.00000 0.05198 0.05067 1.21350 D58 -0.77577 0.00083 0.00000 -0.00575 -0.00569 -0.78146 D59 1.35305 0.00059 0.00000 -0.00679 -0.00674 1.34631 D60 -2.91292 0.00029 0.00000 -0.00951 -0.00945 -2.92237 D61 -2.90959 0.00060 0.00000 0.00627 0.00609 -2.90350 D62 -0.78077 0.00037 0.00000 0.00523 0.00504 -0.77573 D63 1.23645 0.00007 0.00000 0.00251 0.00233 1.23878 D64 1.31539 0.00021 0.00000 0.00132 0.00125 1.31664 D65 -2.83897 -0.00002 0.00000 0.00028 0.00020 -2.83877 D66 -0.82176 -0.00032 0.00000 -0.00244 -0.00251 -0.82427 D67 0.80883 0.00050 0.00000 0.00193 0.00170 0.81053 D68 2.93085 0.00024 0.00000 0.01656 0.01637 2.94723 D69 -1.32717 0.00010 0.00000 0.01379 0.01364 -1.31352 D70 -1.31507 0.00039 0.00000 0.00466 0.00455 -1.31052 D71 0.80696 0.00013 0.00000 0.01929 0.01922 0.82618 D72 2.83212 -0.00001 0.00000 0.01653 0.01649 2.84861 D73 2.94254 0.00066 0.00000 0.00569 0.00558 2.94812 D74 -1.21862 0.00040 0.00000 0.02032 0.02025 -1.19837 D75 0.80654 0.00026 0.00000 0.01755 0.01752 0.82407 D76 -0.90649 -0.00028 0.00000 0.01564 0.01529 -0.89120 D77 1.19462 -0.00040 0.00000 0.01577 0.01549 1.21011 D78 -3.03020 -0.00027 0.00000 0.01693 0.01656 -3.01364 D79 -3.03173 -0.00013 0.00000 -0.00161 -0.00173 -3.03346 D80 -0.93062 -0.00025 0.00000 -0.00147 -0.00153 -0.93215 D81 1.12775 -0.00012 0.00000 -0.00032 -0.00046 1.12729 D82 1.23370 -0.00001 0.00000 0.00196 0.00177 1.23547 D83 -2.94837 -0.00013 0.00000 0.00209 0.00197 -2.94641 D84 -0.89000 0.00001 0.00000 0.00325 0.00304 -0.88696 D85 1.11137 -0.00178 0.00000 -0.01069 -0.01043 1.10094 D86 -1.39812 -0.00091 0.00000 -0.05393 -0.05512 -1.45324 D87 -0.94327 -0.00164 0.00000 -0.02438 -0.02394 -0.96721 D88 2.83042 -0.00077 0.00000 -0.06762 -0.06864 2.76179 D89 -3.06993 -0.00144 0.00000 -0.02670 -0.02623 -3.09616 D90 0.70376 -0.00057 0.00000 -0.06995 -0.07093 0.63284 Item Value Threshold Converged? Maximum Force 0.008102 0.000450 NO RMS Force 0.001432 0.000300 NO Maximum Displacement 0.490219 0.001800 NO RMS Displacement 0.090156 0.001200 NO Predicted change in Energy=-8.786937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081872 -0.947236 0.851126 2 6 0 -0.623463 0.332488 0.496507 3 6 0 -1.397845 1.269625 -0.372907 4 6 0 -2.822067 0.735651 -0.592445 5 6 0 -2.762251 -0.732516 -1.042915 6 6 0 -2.155871 -1.625809 0.055943 7 1 0 -3.392682 0.808975 0.354296 8 1 0 -3.768900 -1.094003 -1.316215 9 1 0 -1.739976 -2.548837 -0.400222 10 6 0 0.706137 0.474004 0.899330 11 6 0 1.708093 1.552234 0.763225 12 6 0 2.487795 1.145468 -0.532412 13 6 0 2.875122 -0.348815 -0.631107 14 6 0 1.730009 -1.359179 -0.281623 15 6 0 1.249835 -0.853780 1.036871 16 1 0 1.264709 2.554785 0.645190 17 1 0 1.862099 1.409136 -1.405726 18 1 0 3.233705 -0.563540 -1.652754 19 1 0 0.947380 -1.335838 -1.063429 20 1 0 -2.958359 -1.968772 0.742127 21 1 0 -2.147227 -0.811488 -1.960421 22 1 0 -3.361573 1.353257 -1.330069 23 1 0 -0.876515 1.373913 -1.347669 24 1 0 2.115953 -2.389886 -0.247808 25 1 0 3.726474 -0.538661 0.049273 26 1 0 3.403170 1.759006 -0.600380 27 1 0 2.390248 1.602447 1.631837 28 1 0 -1.420840 2.283691 0.069144 29 1 0 1.772163 -1.143167 1.934773 30 1 0 -0.841373 -1.430129 1.793827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404844 0.000000 3 C 2.551973 1.494582 0.000000 4 C 2.818561 2.486407 1.536793 0.000000 5 C 2.541096 2.842264 2.513779 1.536885 0.000000 6 C 1.498750 2.525331 3.023583 2.537856 1.540505 7 H 2.944649 2.813510 2.172648 1.107835 2.173900 8 H 3.455290 3.900591 3.478285 2.183568 1.103951 9 H 2.136376 3.217570 3.833856 3.463485 2.181082 10 C 2.284562 1.396470 2.584248 3.839541 4.154241 11 C 3.746863 2.644820 3.319264 4.798646 5.335372 12 C 4.363039 3.376320 3.890894 5.325992 5.599145 13 C 4.267661 3.738420 4.576491 5.799615 5.665403 14 C 3.059330 3.001009 4.086859 5.020590 4.599203 15 C 2.340960 2.282208 3.675124 4.664907 4.520736 16 H 4.220545 2.919914 3.126876 4.641414 5.465569 17 H 4.394638 3.309936 3.422487 4.801711 5.109102 18 H 5.004083 4.505544 5.142932 6.283671 6.029257 19 H 2.816807 2.772050 3.572862 4.326850 3.758428 20 H 2.139304 3.287532 3.763738 3.018868 2.180175 21 H 3.009685 3.109185 2.722646 2.172649 1.107388 22 H 3.904730 3.446099 2.186179 1.102993 2.189086 23 H 3.203842 2.132975 1.110325 2.182410 2.843575 24 H 3.676273 3.933157 5.074884 5.854212 5.213055 25 H 4.891840 4.458797 5.450393 6.702169 6.582857 26 H 5.435643 4.410429 4.831251 6.308795 6.664528 27 H 4.377900 3.461824 4.298770 5.732975 6.257363 28 H 3.341450 2.150731 1.106467 2.190335 3.483327 29 H 3.059117 3.159935 4.603901 5.569896 5.440236 30 H 1.086145 2.199397 3.506148 3.782598 3.496218 6 7 8 9 10 6 C 0.000000 7 H 2.747160 0.000000 8 H 2.183460 2.559976 0.000000 9 H 1.110422 3.817806 2.659345 0.000000 10 C 3.648507 4.148444 5.233855 4.099984 0.000000 11 C 5.052763 5.170838 6.428382 5.482844 1.478182 12 C 5.439648 5.956467 6.691473 5.615996 2.382238 13 C 5.235804 6.449564 6.720692 5.117864 2.779167 14 C 3.909617 5.598862 5.601669 3.670170 2.409051 15 C 3.627269 4.978316 5.548191 3.725242 1.441366 16 H 5.433685 4.982345 6.519047 6.013981 2.169386 17 H 5.243229 5.574101 6.162943 5.445323 2.742992 18 H 5.752876 7.058403 7.030727 5.499795 3.738747 19 H 3.311683 5.044434 4.729237 3.022101 2.680699 20 H 1.110162 2.838121 2.378859 1.768020 4.406858 21 H 2.174607 3.087875 1.767664 2.370328 4.239380 22 H 3.499940 1.770395 2.480966 4.326723 4.721183 23 H 3.550381 3.089812 3.802300 4.126886 2.891993 24 H 4.350237 6.398461 6.119828 3.862213 3.391957 25 H 5.981966 7.252004 7.638953 5.841655 3.297048 26 H 6.541457 6.928028 7.751817 6.711894 3.342805 27 H 5.794158 5.975282 7.341455 6.198482 2.155500 28 H 3.978019 2.478762 4.340671 4.865746 2.913453 29 H 4.380912 5.743204 6.424540 4.445586 2.196314 30 H 2.187792 3.687142 4.284362 2.621612 2.611635 11 12 13 14 15 11 C 0.000000 12 C 1.565909 0.000000 13 C 2.630610 1.546818 0.000000 14 C 3.093302 2.628763 1.566607 0.000000 15 C 2.464506 2.827046 2.383002 1.491450 0.000000 16 H 1.102556 2.206550 3.557142 4.049025 3.431027 17 H 2.179115 1.106207 2.171784 2.990757 3.385549 18 H 3.555411 2.175374 1.103834 2.184981 3.354707 19 H 3.500901 2.968457 2.208462 1.106469 2.176033 20 H 5.845828 6.401839 6.208022 4.837403 4.363368 21 H 5.279102 5.229944 5.215854 4.260433 4.530517 22 H 5.488441 5.907160 6.502459 5.863511 5.633694 23 H 3.341836 3.469209 4.189992 3.924311 3.894870 24 H 4.090091 3.566229 2.211159 1.101114 2.181784 25 H 2.992563 2.170017 1.106236 2.183716 2.684845 26 H 2.185282 1.104065 2.173175 3.553048 3.760863 27 H 1.105597 2.214118 3.027118 3.587265 2.772648 28 H 3.287400 4.115198 5.086820 4.829223 4.232344 29 H 2.939697 3.440491 2.903662 2.227296 1.078331 30 H 4.056650 4.809205 4.567481 3.305229 2.297458 16 17 18 19 20 16 H 0.000000 17 H 2.423973 0.000000 18 H 4.345278 2.415321 0.000000 19 H 4.261106 2.913548 2.484155 0.000000 20 H 6.189205 6.265809 6.786147 4.349188 0.000000 21 H 5.455484 4.616660 5.395421 3.264373 3.049755 22 H 5.171827 5.224519 6.875749 5.086198 3.936046 23 H 3.154487 2.739456 4.554196 3.278740 4.458123 24 H 5.096256 3.979671 2.561012 1.772517 5.187095 25 H 3.998101 3.063793 1.772099 3.097896 6.871118 26 H 2.599563 1.773666 2.555470 3.977860 7.494512 27 H 1.774052 3.089191 4.023860 4.240264 6.492518 28 H 2.759981 3.703752 5.721577 4.471262 4.571687 29 H 3.949098 4.204910 3.916940 3.115542 4.947916 30 H 4.651288 5.060369 5.407047 3.372305 2.424425 21 22 23 24 25 21 H 0.000000 22 H 2.560879 0.000000 23 H 2.601182 2.485206 0.000000 24 H 4.857889 6.722031 4.932620 0.000000 25 H 6.213990 7.464741 5.176572 2.471653 0.000000 26 H 6.266104 6.816071 4.361472 4.358272 2.409532 27 H 6.270572 6.474445 4.427350 4.421201 2.978985 28 H 3.771857 2.567089 1.769561 5.869556 5.870342 29 H 5.535717 6.576213 4.911782 2.536958 2.782062 30 H 4.022729 4.884401 4.211043 3.719568 4.970254 26 27 28 29 30 26 H 0.000000 27 H 2.456280 0.000000 28 H 4.898432 4.174985 0.000000 29 H 4.184470 2.830582 5.041746 0.000000 30 H 5.823998 4.434652 4.135550 2.633018 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107635 -0.859745 -0.874114 2 6 0 0.530594 0.386547 -0.578531 3 6 0 1.255476 1.475596 0.144166 4 6 0 2.745926 1.124838 0.275546 5 6 0 2.896827 -0.296581 0.840181 6 6 0 2.314664 -1.343215 -0.128736 7 1 0 3.226230 1.179654 -0.721249 8 1 0 3.957850 -0.518563 1.049138 9 1 0 2.048974 -2.264198 0.431831 10 6 0 -0.834344 0.343554 -0.870465 11 6 0 -1.942938 1.310881 -0.727919 12 6 0 -2.562732 0.932637 0.659473 13 6 0 -2.761025 -0.581473 0.906046 14 6 0 -1.535864 -1.483992 0.533624 15 6 0 -1.226041 -1.043505 -0.857204 16 1 0 -1.613526 2.363076 -0.726786 17 1 0 -1.904853 1.338679 1.450686 18 1 0 -3.008719 -0.746160 1.969049 19 1 0 -0.701495 -1.306234 1.238254 20 1 0 3.094658 -1.652223 -0.855773 21 1 0 2.370901 -0.364461 1.812345 22 1 0 3.265683 1.859985 0.912731 23 1 0 0.805135 1.604532 1.150839 24 1 0 -1.798350 -2.550402 0.613137 25 1 0 -3.635555 -0.923016 0.320979 26 1 0 -3.535996 1.443711 0.762041 27 1 0 -2.693533 1.209687 -1.533346 28 1 0 1.122641 2.444062 -0.374194 29 1 0 -1.780533 -1.465585 -1.680116 30 1 0 0.851430 -1.445793 -1.751962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7496574 0.6572504 0.5775077 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5666802940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.010543 -0.004665 -0.001188 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.887407612354E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020123 0.005897912 -0.002576378 2 6 -0.000590913 -0.005490807 -0.001125948 3 6 -0.000740225 -0.000090644 0.000362927 4 6 -0.000219656 -0.000578594 0.000214078 5 6 0.000959326 0.000149758 -0.000025684 6 6 -0.000633927 0.000214072 0.001065784 7 1 -0.000582569 0.000381621 -0.000357798 8 1 -0.000105070 -0.000055753 0.000554744 9 1 0.000032525 0.000239416 0.000113657 10 6 -0.000298705 -0.007924903 0.002519453 11 6 0.000568155 -0.000614847 -0.000817738 12 6 0.000108228 0.000812393 -0.000082967 13 6 0.000628567 -0.000729383 -0.000192261 14 6 -0.000220367 0.000818881 0.000340545 15 6 -0.002291319 0.007684657 0.002077714 16 1 -0.000163542 -0.000041717 0.000197800 17 1 -0.000137771 0.000077961 0.000008861 18 1 -0.000068657 0.000151570 -0.000097917 19 1 0.000739125 0.000088477 0.000018252 20 1 -0.000180874 0.000076023 -0.000251450 21 1 -0.000320054 0.000135507 -0.000168794 22 1 0.000427787 -0.000300894 -0.000555659 23 1 -0.000104559 0.000616340 0.000078463 24 1 0.000142602 0.000160109 0.000516381 25 1 0.000172252 -0.000448493 -0.000115422 26 1 -0.000013975 0.000049571 -0.000090578 27 1 0.000224525 -0.000418502 -0.000430594 28 1 -0.000195674 -0.000292107 0.000645416 29 1 0.001630123 -0.001246398 -0.001203053 30 1 0.001214518 0.000678772 -0.000621831 ------------------------------------------------------------------- Cartesian Forces: Max 0.007924903 RMS 0.001601953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006567954 RMS 0.000881859 Search for a saddle point. Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04471 0.00092 0.00235 0.00300 0.00493 Eigenvalues --- 0.00884 0.01183 0.01442 0.01644 0.02038 Eigenvalues --- 0.02433 0.02823 0.02968 0.03056 0.03067 Eigenvalues --- 0.03124 0.03134 0.03323 0.03374 0.03401 Eigenvalues --- 0.03449 0.03908 0.03985 0.04480 0.04483 Eigenvalues --- 0.04753 0.05835 0.05906 0.06111 0.06637 Eigenvalues --- 0.06663 0.06767 0.06859 0.07090 0.07168 Eigenvalues --- 0.07269 0.07309 0.07486 0.07600 0.07908 Eigenvalues --- 0.08682 0.09003 0.09482 0.09534 0.09764 Eigenvalues --- 0.12185 0.12619 0.12933 0.13996 0.14808 Eigenvalues --- 0.16096 0.16391 0.24061 0.24381 0.24438 Eigenvalues --- 0.24541 0.25142 0.25313 0.25392 0.25405 Eigenvalues --- 0.25433 0.25437 0.25453 0.25555 0.25615 Eigenvalues --- 0.26110 0.26335 0.26851 0.27149 0.27438 Eigenvalues --- 0.27993 0.30460 0.31359 0.34302 0.34478 Eigenvalues --- 0.34781 0.35596 0.36126 0.38074 0.41016 Eigenvalues --- 0.43252 0.44165 0.48022 0.74578 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D14 D54 1 0.34472 0.26126 0.24306 -0.21336 0.19836 D16 D15 D8 A32 D18 1 -0.19110 -0.18154 -0.17667 -0.17362 -0.16527 RFO step: Lambda0=4.032212662D-04 Lambda=-1.44243446D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05567750 RMS(Int)= 0.00188504 Iteration 2 RMS(Cart)= 0.00268698 RMS(Int)= 0.00030596 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00030596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65477 -0.00657 0.00000 -0.00567 -0.00565 2.64912 R2 2.83223 -0.00009 0.00000 -0.00314 -0.00281 2.82942 R3 2.05252 -0.00057 0.00000 -0.00007 -0.00007 2.05245 R4 2.82435 0.00067 0.00000 -0.00044 -0.00073 2.82362 R5 2.63895 0.00157 0.00000 -0.00676 -0.00676 2.63219 R6 2.90412 -0.00001 0.00000 0.00267 0.00237 2.90649 R7 2.09821 -0.00006 0.00000 -0.00169 -0.00169 2.09652 R8 2.09092 -0.00001 0.00000 0.00196 0.00196 2.09288 R9 2.90429 -0.00098 0.00000 -0.00171 -0.00176 2.90253 R10 2.09350 0.00002 0.00000 -0.00049 -0.00049 2.09301 R11 2.08435 -0.00001 0.00000 0.00153 0.00153 2.08588 R12 2.91113 -0.00062 0.00000 -0.00173 -0.00144 2.90970 R13 2.08617 -0.00002 0.00000 0.00113 0.00113 2.08730 R14 2.09266 -0.00005 0.00000 -0.00083 -0.00083 2.09183 R15 2.09839 -0.00023 0.00000 0.00023 0.00023 2.09862 R16 2.09790 -0.00005 0.00000 -0.00180 -0.00180 2.09611 R17 2.79336 0.00091 0.00000 0.00615 0.00623 2.79959 R18 2.72379 -0.00545 0.00000 -0.01548 -0.01553 2.70825 R19 2.95914 -0.00014 0.00000 -0.00403 -0.00409 2.95505 R20 2.08353 0.00001 0.00000 0.00009 0.00009 2.08362 R21 2.08928 -0.00022 0.00000 -0.00053 -0.00053 2.08875 R22 2.92306 -0.00021 0.00000 0.00051 0.00052 2.92359 R23 2.09043 0.00009 0.00000 0.00039 0.00039 2.09082 R24 2.08638 0.00002 0.00000 -0.00033 -0.00033 2.08605 R25 2.96046 -0.00051 0.00000 -0.00371 -0.00379 2.95667 R26 2.08594 0.00004 0.00000 0.00005 0.00005 2.08600 R27 2.09048 0.00014 0.00000 -0.00009 -0.00009 2.09039 R28 2.81843 0.00014 0.00000 0.00743 0.00752 2.82595 R29 2.09092 -0.00053 0.00000 -0.00272 -0.00272 2.08820 R30 2.08080 -0.00008 0.00000 0.00054 0.00054 2.08134 R31 2.03775 0.00012 0.00000 0.00356 0.00356 2.04131 A1 2.10870 0.00162 0.00000 -0.00124 -0.00210 2.10660 A2 2.15536 -0.00189 0.00000 -0.01077 -0.01041 2.14494 A3 2.00190 0.00033 0.00000 0.00955 0.00994 2.01184 A4 2.15190 -0.00055 0.00000 0.00318 0.00124 2.15315 A5 1.90729 0.00021 0.00000 -0.02443 -0.02412 1.88317 A6 2.21127 0.00045 0.00000 0.02884 0.02929 2.24056 A7 1.92347 0.00024 0.00000 0.01288 0.01084 1.93431 A8 1.90319 -0.00002 0.00000 0.00595 0.00646 1.90965 A9 1.93160 -0.00014 0.00000 -0.01296 -0.01223 1.91937 A10 1.92022 0.00003 0.00000 -0.00035 0.00018 1.92040 A11 1.93505 -0.00017 0.00000 -0.00729 -0.00676 1.92829 A12 1.84878 0.00006 0.00000 0.00145 0.00119 1.84997 A13 1.91530 -0.00023 0.00000 0.01520 0.01405 1.92935 A14 1.90950 0.00004 0.00000 0.00180 0.00190 1.91140 A15 1.93294 0.00026 0.00000 -0.00741 -0.00682 1.92611 A16 1.91108 -0.00001 0.00000 -0.00142 -0.00121 1.90988 A17 1.93684 0.00000 0.00000 -0.00821 -0.00779 1.92905 A18 1.85720 -0.00005 0.00000 -0.00041 -0.00060 1.85660 A19 1.93926 -0.00069 0.00000 0.00373 0.00328 1.94255 A20 1.92824 -0.00004 0.00000 -0.00617 -0.00604 1.92220 A21 1.90984 0.00037 0.00000 0.00116 0.00127 1.91112 A22 1.92372 0.00030 0.00000 -0.00500 -0.00467 1.91905 A23 1.90820 0.00014 0.00000 0.00299 0.00291 1.91111 A24 1.85247 -0.00004 0.00000 0.00338 0.00333 1.85580 A25 1.98012 -0.00035 0.00000 -0.00804 -0.00855 1.97156 A26 1.90278 -0.00020 0.00000 -0.00408 -0.00396 1.89881 A27 1.90703 0.00055 0.00000 0.01055 0.01071 1.91774 A28 1.91390 0.00005 0.00000 -0.00139 -0.00142 1.91248 A29 1.91293 -0.00004 0.00000 0.00158 0.00186 1.91479 A30 1.84196 0.00001 0.00000 0.00213 0.00207 1.84403 A31 2.33607 -0.00267 0.00000 -0.00322 -0.00317 2.33290 A32 1.86850 0.00369 0.00000 0.00237 0.00231 1.87081 A33 2.00982 -0.00114 0.00000 -0.00374 -0.00382 2.00599 A34 1.79693 0.00152 0.00000 0.00970 0.00972 1.80665 A35 1.98290 -0.00078 0.00000 -0.00488 -0.00496 1.97795 A36 1.95952 -0.00015 0.00000 -0.00334 -0.00329 1.95624 A37 1.92608 -0.00034 0.00000 0.00102 0.00110 1.92718 A38 1.93331 -0.00067 0.00000 -0.00567 -0.00574 1.92757 A39 1.86600 0.00037 0.00000 0.00296 0.00296 1.86896 A40 2.01353 -0.00122 0.00000 -0.00789 -0.00796 2.00558 A41 1.88563 0.00015 0.00000 0.00091 0.00087 1.88650 A42 1.89590 0.00052 0.00000 0.00288 0.00297 1.89887 A43 1.89813 0.00064 0.00000 0.00170 0.00176 1.89989 A44 1.90212 0.00017 0.00000 0.00268 0.00266 1.90479 A45 1.86283 -0.00019 0.00000 0.00021 0.00020 1.86303 A46 2.01061 -0.00099 0.00000 -0.01096 -0.01110 1.99951 A47 1.90532 0.00035 0.00000 0.00046 0.00043 1.90574 A48 1.89574 0.00040 0.00000 0.00681 0.00693 1.90266 A49 1.89491 0.00045 0.00000 0.00314 0.00322 1.89813 A50 1.89088 0.00003 0.00000 0.00218 0.00218 1.89307 A51 1.86070 -0.00019 0.00000 -0.00099 -0.00102 1.85968 A52 1.78646 0.00107 0.00000 0.01291 0.01292 1.79938 A53 1.92387 -0.00020 0.00000 -0.00614 -0.00628 1.91760 A54 1.93301 -0.00070 0.00000 -0.00239 -0.00226 1.93075 A55 1.97118 -0.00016 0.00000 0.00264 0.00272 1.97390 A56 1.98547 -0.00037 0.00000 -0.01079 -0.01086 1.97461 A57 1.86436 0.00032 0.00000 0.00352 0.00351 1.86787 A58 1.92756 0.00040 0.00000 0.00242 0.00239 1.92995 A59 2.10527 0.00195 0.00000 0.02215 0.02174 2.12701 A60 2.08200 -0.00238 0.00000 -0.03977 -0.03964 2.04236 D1 0.33769 0.00015 0.00000 0.07829 0.07795 0.41565 D2 -2.64329 -0.00056 0.00000 0.02828 0.02882 -2.61447 D3 -2.59486 -0.00023 0.00000 0.09187 0.09153 -2.50334 D4 0.70734 -0.00094 0.00000 0.04186 0.04239 0.74973 D5 -0.10206 0.00023 0.00000 0.01049 0.01074 -0.09131 D6 2.03613 -0.00009 0.00000 0.00019 0.00029 2.03643 D7 -2.24213 0.00011 0.00000 0.00621 0.00640 -2.23572 D8 2.84788 0.00030 0.00000 -0.00417 -0.00405 2.84382 D9 -1.29712 -0.00001 0.00000 -0.01447 -0.01451 -1.31162 D10 0.70780 0.00019 0.00000 -0.00844 -0.00839 0.69941 D11 0.17471 -0.00041 0.00000 -0.12571 -0.12583 0.04889 D12 -1.93475 -0.00058 0.00000 -0.13706 -0.13712 -2.07186 D13 2.32145 -0.00056 0.00000 -0.13495 -0.13536 2.18609 D14 3.12691 0.00038 0.00000 -0.07230 -0.07188 3.05503 D15 1.01745 0.00022 0.00000 -0.08366 -0.08317 0.93428 D16 -1.00953 0.00023 0.00000 -0.08154 -0.08142 -1.09095 D17 3.10001 -0.00006 0.00000 -0.02619 -0.02631 3.07371 D18 0.38304 0.00013 0.00000 -0.01215 -0.01224 0.37081 D19 0.12591 -0.00069 0.00000 -0.07509 -0.07501 0.05090 D20 -2.59106 -0.00050 0.00000 -0.06106 -0.06094 -2.65200 D21 -0.87632 0.00026 0.00000 0.09279 0.09295 -0.78337 D22 1.22079 0.00013 0.00000 0.10153 0.10144 1.32223 D23 -3.02062 0.00025 0.00000 0.09776 0.09785 -2.92278 D24 1.22291 0.00041 0.00000 0.10816 0.10814 1.33105 D25 -2.96316 0.00028 0.00000 0.11689 0.11663 -2.84654 D26 -0.92139 0.00039 0.00000 0.11313 0.11303 -0.80836 D27 -3.02104 0.00040 0.00000 0.10534 0.10566 -2.91538 D28 -0.92392 0.00027 0.00000 0.11408 0.11415 -0.80977 D29 1.11785 0.00038 0.00000 0.11031 0.11055 1.22841 D30 1.11456 -0.00041 0.00000 -0.01339 -0.01388 1.10068 D31 -3.02773 -0.00053 0.00000 -0.02150 -0.02178 -3.04951 D32 -0.99426 -0.00038 0.00000 -0.02028 -0.02049 -1.01475 D33 -0.98159 -0.00031 0.00000 -0.02411 -0.02424 -1.00583 D34 1.15931 -0.00043 0.00000 -0.03221 -0.03214 1.12717 D35 -3.09041 -0.00028 0.00000 -0.03100 -0.03085 -3.12126 D36 -3.02664 -0.00025 0.00000 -0.01785 -0.01818 -3.04482 D37 -0.88574 -0.00036 0.00000 -0.02596 -0.02608 -0.91182 D38 1.14773 -0.00022 0.00000 -0.02474 -0.02479 1.12294 D39 -0.60587 -0.00059 0.00000 -0.03726 -0.03721 -0.64308 D40 -2.73790 -0.00013 0.00000 -0.02537 -0.02522 -2.76312 D41 1.53093 -0.00015 0.00000 -0.02804 -0.02797 1.50297 D42 -2.74938 -0.00028 0.00000 -0.02848 -0.02853 -2.77790 D43 1.40178 0.00018 0.00000 -0.01659 -0.01654 1.38525 D44 -0.61257 0.00016 0.00000 -0.01926 -0.01928 -0.63185 D45 1.50391 -0.00048 0.00000 -0.03145 -0.03156 1.47235 D46 -0.62811 -0.00002 0.00000 -0.01956 -0.01957 -0.64769 D47 -2.64247 -0.00004 0.00000 -0.02223 -0.02232 -2.66478 D48 -1.64737 -0.00009 0.00000 0.01585 0.01575 -1.63162 D49 0.43567 0.00006 0.00000 0.02072 0.02066 0.45633 D50 2.55584 -0.00014 0.00000 0.01843 0.01839 2.57423 D51 1.04405 0.00051 0.00000 0.00205 0.00196 1.04601 D52 3.12709 0.00066 0.00000 0.00692 0.00687 3.13396 D53 -1.03592 0.00046 0.00000 0.00464 0.00459 -1.03133 D54 1.47548 -0.00013 0.00000 0.01235 0.01242 1.48791 D55 -2.26254 -0.00107 0.00000 -0.02634 -0.02665 -2.28918 D56 -1.33167 0.00072 0.00000 0.02360 0.02367 -1.30799 D57 1.21350 -0.00022 0.00000 -0.01510 -0.01540 1.19810 D58 -0.78146 -0.00049 0.00000 -0.01900 -0.01905 -0.80052 D59 1.34631 -0.00037 0.00000 -0.02145 -0.02149 1.32482 D60 -2.92237 -0.00025 0.00000 -0.01921 -0.01924 -2.94161 D61 -2.90350 -0.00028 0.00000 -0.01936 -0.01941 -2.92291 D62 -0.77573 -0.00017 0.00000 -0.02181 -0.02184 -0.79757 D63 1.23878 -0.00004 0.00000 -0.01957 -0.01960 1.21918 D64 1.31664 -0.00011 0.00000 -0.02013 -0.02017 1.29646 D65 -2.83877 0.00000 0.00000 -0.02258 -0.02261 -2.86138 D66 -0.82427 0.00013 0.00000 -0.02034 -0.02036 -0.84463 D67 0.81053 -0.00027 0.00000 0.01659 0.01649 0.82702 D68 2.94723 -0.00011 0.00000 0.01328 0.01320 2.96043 D69 -1.31352 0.00007 0.00000 0.01609 0.01605 -1.29747 D70 -1.31052 -0.00011 0.00000 0.01953 0.01948 -1.29104 D71 0.82618 0.00004 0.00000 0.01622 0.01619 0.84237 D72 2.84861 0.00023 0.00000 0.01904 0.01904 2.86765 D73 2.94812 -0.00032 0.00000 0.01688 0.01681 2.96493 D74 -1.19837 -0.00017 0.00000 0.01357 0.01353 -1.18484 D75 0.82407 0.00002 0.00000 0.01638 0.01637 0.84044 D76 -0.89120 0.00017 0.00000 -0.00555 -0.00565 -0.89686 D77 1.21011 0.00049 0.00000 0.00180 0.00172 1.21183 D78 -3.01364 0.00033 0.00000 0.00084 0.00077 -3.01287 D79 -3.03346 0.00006 0.00000 -0.00089 -0.00094 -3.03440 D80 -0.93215 0.00037 0.00000 0.00646 0.00644 -0.92571 D81 1.12729 0.00022 0.00000 0.00550 0.00548 1.13277 D82 1.23547 0.00004 0.00000 -0.00253 -0.00260 1.23287 D83 -2.94641 0.00035 0.00000 0.00482 0.00478 -2.94163 D84 -0.88696 0.00019 0.00000 0.00386 0.00382 -0.88314 D85 1.10094 0.00100 0.00000 -0.00559 -0.00556 1.09539 D86 -1.45324 0.00027 0.00000 0.00877 0.00851 -1.44473 D87 -0.96721 0.00068 0.00000 -0.00731 -0.00724 -0.97446 D88 2.76179 -0.00006 0.00000 0.00705 0.00682 2.76861 D89 -3.09616 0.00065 0.00000 -0.00574 -0.00567 -3.10184 D90 0.63284 -0.00008 0.00000 0.00863 0.00840 0.64123 Item Value Threshold Converged? Maximum Force 0.006568 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.325942 0.001800 NO RMS Displacement 0.055888 0.001200 NO Predicted change in Energy=-6.780512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070369 -0.920040 0.863007 2 6 0 -0.628084 0.360421 0.502460 3 6 0 -1.445423 1.314755 -0.306131 4 6 0 -2.831952 0.723824 -0.612616 5 6 0 -2.706927 -0.739985 -1.060702 6 6 0 -2.122261 -1.619829 0.059501 7 1 0 -3.466142 0.778767 0.293754 8 1 0 -3.693701 -1.128784 -1.369154 9 1 0 -1.683062 -2.539871 -0.380880 10 6 0 0.701683 0.481407 0.898992 11 6 0 1.724615 1.540935 0.738383 12 6 0 2.484889 1.120748 -0.561899 13 6 0 2.868137 -0.376205 -0.637764 14 6 0 1.709844 -1.363343 -0.274589 15 6 0 1.223596 -0.845704 1.041434 16 1 0 1.294230 2.549544 0.623436 17 1 0 1.845507 1.370585 -1.429610 18 1 0 3.225861 -0.608032 -1.655999 19 1 0 0.935438 -1.339858 -1.062520 20 1 0 -2.937643 -1.967048 0.726540 21 1 0 -2.056161 -0.798580 -1.954239 22 1 0 -3.342335 1.323190 -1.386340 23 1 0 -0.913572 1.546394 -1.251814 24 1 0 2.084165 -2.397805 -0.221158 25 1 0 3.717250 -0.565911 0.045367 26 1 0 3.398657 1.733320 -0.653339 27 1 0 2.420150 1.580566 1.596514 28 1 0 -1.544841 2.277698 0.231853 29 1 0 1.769827 -1.152329 1.921479 30 1 0 -0.839298 -1.375804 1.821400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401853 0.000000 3 C 2.549875 1.494194 0.000000 4 C 2.825408 2.496496 1.538049 0.000000 5 C 2.532074 2.824174 2.526406 1.535952 0.000000 6 C 1.497265 2.519954 3.033741 2.539313 1.539745 7 H 2.991609 2.876307 2.174959 1.107575 2.171996 8 H 3.450795 3.888275 3.486497 2.178788 1.104550 9 H 2.132252 3.210134 3.862668 3.467759 2.179460 10 C 2.259540 1.392895 2.599395 3.851013 4.117138 11 C 3.726106 2.642814 3.345342 4.822362 5.298856 12 C 4.339935 3.376619 3.943401 5.331877 5.537697 13 C 4.249695 3.750506 4.645012 5.805318 5.602906 14 C 3.036483 3.006838 4.138710 5.009834 4.529285 15 C 2.302094 2.274632 3.688791 4.652609 4.458606 16 H 4.205560 2.915850 3.145552 4.678296 5.446703 17 H 4.359517 3.297268 3.477865 4.792118 5.031427 18 H 4.990023 4.522139 5.228781 6.289641 5.964039 19 H 2.811968 2.790109 3.645216 4.319076 3.691433 20 H 2.145125 3.286546 3.750115 3.007541 2.180171 21 H 2.987208 3.068885 2.748717 2.172444 1.106950 22 H 3.905569 3.444074 2.182933 1.103802 2.183226 23 H 3.252745 2.136706 1.109432 2.182974 2.912074 24 H 3.648327 3.935445 5.123311 5.836609 5.138848 25 H 4.869830 4.466425 5.505784 6.707339 6.521023 26 H 5.414039 4.408556 4.874512 6.311991 6.600102 27 H 4.356005 3.460843 4.316639 5.761843 6.223558 28 H 3.293783 2.142340 1.107506 2.187306 3.482464 29 H 3.039907 3.170490 4.624564 5.578347 5.394883 30 H 1.086108 2.190591 3.483229 3.782002 3.492680 6 7 8 9 10 6 C 0.000000 7 H 2.759376 0.000000 8 H 2.179818 2.540826 0.000000 9 H 1.110544 3.827252 2.647739 0.000000 10 C 3.618646 4.222025 5.201597 4.056254 0.000000 11 C 5.024914 5.265221 6.397442 5.433046 1.481480 12 C 5.396548 6.021948 6.624729 5.550199 2.392234 13 C 5.190073 6.505750 6.645227 5.045875 2.791172 14 C 3.855182 5.630495 5.518278 3.592677 2.407651 15 C 3.571865 5.019121 5.483692 3.652648 1.433146 16 H 5.419788 5.089742 6.509990 5.981225 2.168924 17 H 5.186830 5.615500 6.077280 5.370502 2.742509 18 H 5.706933 7.106873 6.945056 5.427288 3.753176 19 H 3.269073 5.069709 4.644083 2.959934 2.686852 20 H 1.109211 2.829508 2.380387 1.768750 4.389689 21 H 2.175768 3.086995 1.769999 2.376290 4.169532 22 H 3.498628 1.770435 2.477081 4.322889 4.720744 23 H 3.633930 3.081176 3.859983 4.248317 2.892959 24 H 4.286961 6.415734 6.025948 3.773287 3.384650 25 H 5.933872 7.312385 7.565705 5.765551 3.304420 26 H 6.498637 6.995256 7.681509 6.645168 3.354204 27 H 5.765278 6.081816 7.315391 6.142021 2.155879 28 H 3.943835 2.437626 4.334160 4.858345 2.952728 29 H 4.339801 5.813260 6.378006 4.375908 2.203521 30 H 2.193132 3.725075 4.288155 2.630024 2.583542 11 12 13 14 15 11 C 0.000000 12 C 1.563747 0.000000 13 C 2.622374 1.547095 0.000000 14 C 3.075900 2.618005 1.564603 0.000000 15 C 2.457418 2.833455 2.396800 1.495427 0.000000 16 H 1.102605 2.205481 3.553564 4.036071 3.421610 17 H 2.178032 1.106413 2.173492 2.971000 3.377094 18 H 3.550332 2.175954 1.103863 2.185657 3.367743 19 H 3.487838 2.950593 2.200993 1.105030 2.180331 20 H 5.834615 6.371688 6.172455 4.792270 4.321167 21 H 5.197866 5.122847 5.114707 4.162088 4.442193 22 H 5.498713 5.888737 6.482150 5.829062 5.607665 23 H 3.304685 3.493808 4.286580 4.037803 3.943172 24 H 4.069848 3.557654 2.207949 1.101400 2.178012 25 H 2.981553 2.175386 1.106186 2.183563 2.699767 26 H 2.185478 1.103892 2.175268 3.547515 3.775514 27 H 1.105318 2.207798 3.003605 3.559798 2.761637 28 H 3.389504 4.267001 5.222434 4.909851 4.251506 29 H 2.942011 3.441709 2.891086 2.206998 1.080216 30 H 4.031617 4.791983 4.559798 3.300219 2.268234 16 17 18 19 20 16 H 0.000000 17 H 2.430812 0.000000 18 H 4.347103 2.423129 0.000000 19 H 4.254247 2.882616 2.476656 0.000000 20 H 6.190232 6.218304 6.746273 4.312176 0.000000 21 H 5.392537 4.494833 5.293865 3.168250 3.054325 22 H 5.200084 5.188239 6.851535 5.049358 3.931120 23 H 3.065495 2.770385 4.683996 3.432946 4.511654 24 H 5.080708 3.964602 2.562328 1.773898 5.128571 25 H 3.988891 3.070667 1.771408 3.092715 6.834822 26 H 2.593258 1.773823 2.552864 3.959709 7.466290 27 H 1.775808 3.087351 4.002246 4.219443 6.484471 28 H 2.878812 3.883011 5.886512 4.573171 4.494717 29 H 3.951578 4.195309 3.900595 3.104130 4.924624 30 H 4.625517 5.031887 5.404377 3.386439 2.439537 21 22 23 24 25 21 H 0.000000 22 H 2.545321 0.000000 23 H 2.701446 2.442705 0.000000 24 H 4.764807 6.682092 5.060176 0.000000 25 H 6.114314 7.446894 5.252525 2.468570 0.000000 26 H 6.152877 6.793119 4.357572 4.356703 2.424078 27 H 6.189147 6.493835 4.384956 4.386827 2.948879 28 H 3.808403 2.600119 1.770474 5.935927 5.984187 29 H 5.457519 6.572980 4.955151 2.498182 2.766972 30 H 4.008664 4.882556 4.241391 3.709873 4.957050 26 27 28 29 30 26 H 0.000000 27 H 2.458180 0.000000 28 H 5.051543 4.250817 0.000000 29 H 4.196396 2.827938 5.060330 0.000000 30 H 5.809582 4.406210 4.046297 2.620590 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087646 -0.834751 -0.894247 2 6 0 0.536635 0.415309 -0.579720 3 6 0 1.304399 1.505762 0.094126 4 6 0 2.767044 1.086480 0.318774 5 6 0 2.838788 -0.346061 0.868161 6 6 0 2.269220 -1.360921 -0.140038 7 1 0 3.319113 1.141495 -0.639827 8 1 0 3.883252 -0.606414 1.115838 9 1 0 1.969289 -2.287437 0.393739 10 6 0 -0.825106 0.367851 -0.868800 11 6 0 -1.942718 1.323703 -0.689707 12 6 0 -2.549024 0.921780 0.694546 13 6 0 -2.758393 -0.597540 0.897853 14 6 0 -1.530321 -1.482138 0.501235 15 6 0 -1.207480 -1.013283 -0.881607 16 1 0 -1.618169 2.377374 -0.676185 17 1 0 -1.875591 1.299155 1.487152 18 1 0 -3.008390 -0.791058 1.955475 19 1 0 -0.704404 -1.320972 1.217461 20 1 0 3.063598 -1.668571 -0.850435 21 1 0 2.269700 -0.407357 1.815642 22 1 0 3.266948 1.790287 1.006620 23 1 0 0.825295 1.748532 1.064879 24 1 0 -1.791700 -2.551147 0.545767 25 1 0 -3.631939 -0.923784 0.302763 26 1 0 -3.514712 1.440676 0.824052 27 1 0 -2.702862 1.228286 -1.486454 28 1 0 1.255351 2.432310 -0.510582 29 1 0 -1.783326 -1.438161 -1.690772 30 1 0 0.834407 -1.380352 -1.798580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7379334 0.6621766 0.5815423 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8946998030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.007726 0.000923 0.003762 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.882197426730E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118237 -0.003857970 0.001317849 2 6 0.001280728 0.003503120 0.000200952 3 6 0.000773594 -0.000399688 -0.000309823 4 6 0.000070841 -0.000005273 0.000489285 5 6 0.000117723 -0.000022049 -0.000111791 6 6 0.000454500 -0.000321014 -0.000168972 7 1 -0.000215483 0.000256931 -0.000162435 8 1 0.000007428 -0.000156244 0.000029346 9 1 -0.000266981 -0.000202648 0.000080731 10 6 -0.001226743 0.004429242 -0.001249184 11 6 -0.000260136 0.000341011 -0.000106278 12 6 0.000134423 -0.000028483 0.000156004 13 6 -0.000135394 0.000031403 0.000149713 14 6 0.000151490 -0.000055352 -0.000226703 15 6 0.000045516 -0.003576950 -0.000652071 16 1 0.000054947 0.000047104 0.000186385 17 1 0.000039240 -0.000058768 -0.000039481 18 1 -0.000103250 0.000063618 -0.000051088 19 1 -0.000107463 -0.000195087 -0.000041916 20 1 0.000042279 0.000234897 0.000206579 21 1 -0.000077510 0.000125170 -0.000101827 22 1 0.000278171 -0.000016391 -0.000230807 23 1 -0.000007265 0.000260388 0.000030846 24 1 -0.000014777 -0.000046199 0.000029495 25 1 0.000000715 0.000039259 -0.000115772 26 1 -0.000015137 0.000016835 -0.000021738 27 1 0.000053697 -0.000108469 0.000022481 28 1 -0.000090566 -0.000049953 0.000167683 29 1 -0.000699397 0.000207092 0.000338956 30 1 -0.000403430 -0.000455530 0.000183582 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429242 RMS 0.000882971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004052371 RMS 0.000538794 Search for a saddle point. Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04463 -0.00001 0.00253 0.00284 0.00499 Eigenvalues --- 0.00908 0.01216 0.01449 0.01650 0.02042 Eigenvalues --- 0.02428 0.02826 0.02971 0.03056 0.03068 Eigenvalues --- 0.03124 0.03134 0.03324 0.03374 0.03402 Eigenvalues --- 0.03450 0.03919 0.03988 0.04479 0.04486 Eigenvalues --- 0.04755 0.05816 0.05906 0.06115 0.06640 Eigenvalues --- 0.06664 0.06770 0.06861 0.07083 0.07170 Eigenvalues --- 0.07271 0.07309 0.07464 0.07599 0.07891 Eigenvalues --- 0.08666 0.09015 0.09493 0.09537 0.09763 Eigenvalues --- 0.12226 0.12645 0.13014 0.13997 0.15001 Eigenvalues --- 0.16125 0.16464 0.24060 0.24387 0.24449 Eigenvalues --- 0.24550 0.25142 0.25313 0.25392 0.25405 Eigenvalues --- 0.25433 0.25438 0.25454 0.25556 0.25618 Eigenvalues --- 0.26119 0.26324 0.26856 0.27181 0.27441 Eigenvalues --- 0.27995 0.30458 0.31386 0.34325 0.34492 Eigenvalues --- 0.34822 0.35613 0.36156 0.38096 0.41048 Eigenvalues --- 0.43311 0.44167 0.48037 0.74602 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D14 D16 1 0.35657 0.28253 0.25741 -0.22199 -0.20502 D15 D8 D54 D1 A32 1 -0.19562 -0.19188 0.19103 0.18337 -0.17138 RFO step: Lambda0=1.342999910D-04 Lambda=-7.77436718D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10931168 RMS(Int)= 0.00555636 Iteration 2 RMS(Cart)= 0.00762706 RMS(Int)= 0.00073864 Iteration 3 RMS(Cart)= 0.00002519 RMS(Int)= 0.00073837 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64912 0.00405 0.00000 0.01454 0.01498 2.66410 R2 2.82942 -0.00021 0.00000 -0.00178 -0.00193 2.82750 R3 2.05245 0.00027 0.00000 -0.00054 -0.00054 2.05191 R4 2.82362 -0.00085 0.00000 -0.00289 -0.00257 2.82105 R5 2.63219 -0.00235 0.00000 0.00310 0.00310 2.63529 R6 2.90649 -0.00003 0.00000 0.00059 0.00046 2.90695 R7 2.09652 0.00002 0.00000 -0.00073 -0.00073 2.09580 R8 2.09288 0.00005 0.00000 0.00304 0.00304 2.09592 R9 2.90253 0.00054 0.00000 -0.00012 0.00010 2.90263 R10 2.09301 0.00000 0.00000 -0.00160 -0.00160 2.09141 R11 2.08588 0.00002 0.00000 0.00210 0.00210 2.08798 R12 2.90970 0.00051 0.00000 -0.00081 -0.00147 2.90823 R13 2.08730 0.00004 0.00000 -0.00009 -0.00009 2.08721 R14 2.09183 0.00003 0.00000 0.00056 0.00056 2.09239 R15 2.09862 0.00003 0.00000 -0.00214 -0.00214 2.09648 R16 2.09611 0.00002 0.00000 0.00224 0.00224 2.09834 R17 2.79959 -0.00029 0.00000 -0.00238 -0.00236 2.79723 R18 2.70825 0.00254 0.00000 0.00774 0.00774 2.71599 R19 2.95505 0.00016 0.00000 0.00212 0.00211 2.95716 R20 2.08362 0.00000 0.00000 -0.00139 -0.00139 2.08223 R21 2.08875 0.00005 0.00000 0.00173 0.00173 2.09047 R22 2.92359 0.00041 0.00000 0.00255 0.00255 2.92613 R23 2.09082 0.00000 0.00000 0.00016 0.00016 2.09098 R24 2.08605 0.00000 0.00000 -0.00019 -0.00019 2.08586 R25 2.95667 0.00029 0.00000 0.00176 0.00174 2.95841 R26 2.08600 0.00000 0.00000 0.00129 0.00129 2.08729 R27 2.09039 -0.00008 0.00000 -0.00147 -0.00147 2.08892 R28 2.82595 0.00001 0.00000 -0.00364 -0.00363 2.82232 R29 2.08820 0.00010 0.00000 0.00115 0.00115 2.08936 R30 2.08134 0.00004 0.00000 0.00068 0.00068 2.08203 R31 2.04131 -0.00014 0.00000 -0.00092 -0.00092 2.04039 A1 2.10660 -0.00087 0.00000 -0.00679 -0.00996 2.09664 A2 2.14494 0.00093 0.00000 0.00920 0.01088 2.15582 A3 2.01184 -0.00011 0.00000 -0.00041 0.00099 2.01283 A4 2.15315 0.00058 0.00000 0.01533 0.01266 2.16580 A5 1.88317 -0.00074 0.00000 0.01415 0.01496 1.89813 A6 2.24056 0.00011 0.00000 -0.03447 -0.03366 2.20690 A7 1.93431 -0.00026 0.00000 0.01650 0.01348 1.94779 A8 1.90965 0.00003 0.00000 0.00141 0.00236 1.91201 A9 1.91937 0.00016 0.00000 -0.00757 -0.00668 1.91269 A10 1.92040 0.00006 0.00000 0.00157 0.00223 1.92263 A11 1.92829 0.00008 0.00000 -0.01021 -0.00926 1.91904 A12 1.84997 -0.00005 0.00000 -0.00256 -0.00297 1.84700 A13 1.92935 0.00024 0.00000 0.00960 0.00767 1.93702 A14 1.91140 0.00008 0.00000 0.00485 0.00463 1.91603 A15 1.92611 -0.00028 0.00000 -0.01057 -0.00924 1.91688 A16 1.90988 -0.00005 0.00000 0.00218 0.00280 1.91267 A17 1.92905 -0.00002 0.00000 -0.00580 -0.00533 1.92373 A18 1.85660 0.00003 0.00000 -0.00050 -0.00079 1.85581 A19 1.94255 0.00054 0.00000 -0.00696 -0.01013 1.93242 A20 1.92220 -0.00004 0.00000 0.00435 0.00504 1.92723 A21 1.91112 -0.00028 0.00000 -0.00155 -0.00035 1.91077 A22 1.91905 -0.00032 0.00000 0.00021 0.00192 1.92097 A23 1.91111 0.00001 0.00000 0.00258 0.00275 1.91386 A24 1.85580 0.00007 0.00000 0.00179 0.00129 1.85709 A25 1.97156 -0.00003 0.00000 -0.00850 -0.01295 1.95861 A26 1.89881 0.00024 0.00000 0.01315 0.01430 1.91311 A27 1.91774 -0.00026 0.00000 -0.00916 -0.00755 1.91019 A28 1.91248 -0.00007 0.00000 0.00174 0.00343 1.91591 A29 1.91479 0.00015 0.00000 0.00191 0.00264 1.91743 A30 1.84403 -0.00003 0.00000 0.00168 0.00112 1.84515 A31 2.33290 0.00213 0.00000 0.00532 0.00535 2.33825 A32 1.87081 -0.00279 0.00000 0.00203 0.00205 1.87286 A33 2.00599 0.00071 0.00000 -0.00662 -0.00668 1.99931 A34 1.80665 -0.00062 0.00000 -0.00521 -0.00529 1.80136 A35 1.97795 0.00034 0.00000 0.00643 0.00644 1.98439 A36 1.95624 0.00000 0.00000 -0.00390 -0.00392 1.95231 A37 1.92718 0.00023 0.00000 0.00798 0.00802 1.93520 A38 1.92757 0.00018 0.00000 -0.00540 -0.00544 1.92214 A39 1.86896 -0.00012 0.00000 -0.00001 0.00000 1.86896 A40 2.00558 0.00052 0.00000 0.00178 0.00170 2.00728 A41 1.88650 -0.00008 0.00000 0.00202 0.00204 1.88854 A42 1.89887 -0.00018 0.00000 -0.00009 -0.00006 1.89881 A43 1.89989 -0.00032 0.00000 -0.00309 -0.00307 1.89683 A44 1.90479 -0.00003 0.00000 0.00022 0.00024 1.90503 A45 1.86303 0.00007 0.00000 -0.00104 -0.00105 1.86198 A46 1.99951 0.00034 0.00000 0.00823 0.00812 2.00762 A47 1.90574 -0.00021 0.00000 -0.00563 -0.00559 1.90015 A48 1.90266 -0.00005 0.00000 -0.00008 -0.00007 1.90259 A49 1.89813 -0.00014 0.00000 -0.00515 -0.00509 1.89304 A50 1.89307 -0.00002 0.00000 0.00179 0.00179 1.89485 A51 1.85968 0.00006 0.00000 0.00039 0.00037 1.86005 A52 1.79938 -0.00023 0.00000 0.00104 0.00097 1.80035 A53 1.91760 -0.00007 0.00000 0.00273 0.00272 1.92032 A54 1.93075 0.00032 0.00000 -0.00011 -0.00006 1.93069 A55 1.97390 0.00013 0.00000 -0.00168 -0.00165 1.97225 A56 1.97461 -0.00004 0.00000 0.00095 0.00096 1.97557 A57 1.86787 -0.00010 0.00000 -0.00264 -0.00265 1.86523 A58 1.92995 -0.00034 0.00000 0.00025 0.00017 1.93012 A59 2.12701 -0.00045 0.00000 -0.00492 -0.00498 2.12203 A60 2.04236 0.00069 0.00000 0.01301 0.01303 2.05539 D1 0.41565 -0.00022 0.00000 -0.03591 -0.03710 0.37855 D2 -2.61447 0.00014 0.00000 0.01048 0.01043 -2.60404 D3 -2.50334 0.00010 0.00000 -0.04689 -0.04798 -2.55132 D4 0.74973 0.00046 0.00000 -0.00051 -0.00045 0.74928 D5 -0.09131 0.00020 0.00000 0.16591 0.16529 0.07398 D6 2.03643 0.00027 0.00000 0.17183 0.17111 2.20753 D7 -2.23572 0.00023 0.00000 0.17619 0.17628 -2.05945 D8 2.84382 0.00004 0.00000 0.17736 0.17669 3.02051 D9 -1.31162 0.00011 0.00000 0.18327 0.18250 -1.12912 D10 0.69941 0.00007 0.00000 0.18764 0.18767 0.88708 D11 0.04889 0.00010 0.00000 -0.10842 -0.10857 -0.05968 D12 -2.07186 0.00017 0.00000 -0.12199 -0.12184 -2.19371 D13 2.18609 0.00013 0.00000 -0.11540 -0.11582 2.07027 D14 3.05503 -0.00039 0.00000 -0.16055 -0.16060 2.89443 D15 0.93428 -0.00032 0.00000 -0.17411 -0.17388 0.76041 D16 -1.09095 -0.00036 0.00000 -0.16752 -0.16785 -1.25880 D17 3.07371 -0.00004 0.00000 0.00017 0.00018 3.07388 D18 0.37081 -0.00001 0.00000 0.00004 0.00007 0.37088 D19 0.05090 0.00031 0.00000 0.04516 0.04513 0.09603 D20 -2.65200 0.00034 0.00000 0.04503 0.04502 -2.60698 D21 -0.78337 0.00013 0.00000 0.11674 0.11680 -0.66657 D22 1.32223 0.00027 0.00000 0.12867 0.12827 1.45050 D23 -2.92278 0.00019 0.00000 0.12476 0.12465 -2.79812 D24 1.33105 0.00004 0.00000 0.13038 0.13030 1.46134 D25 -2.84654 0.00018 0.00000 0.14230 0.14177 -2.70477 D26 -0.80836 0.00010 0.00000 0.13840 0.13815 -0.67021 D27 -2.91538 0.00006 0.00000 0.12210 0.12252 -2.79285 D28 -0.80977 0.00020 0.00000 0.13403 0.13399 -0.67578 D29 1.22841 0.00012 0.00000 0.13013 0.13037 1.35878 D30 1.10068 0.00023 0.00000 0.00962 0.00800 1.10868 D31 -3.04951 0.00016 0.00000 0.00817 0.00703 -3.04248 D32 -1.01475 0.00005 0.00000 0.01195 0.01132 -1.00343 D33 -1.00583 0.00001 0.00000 -0.00388 -0.00453 -1.01036 D34 1.12717 -0.00006 0.00000 -0.00534 -0.00550 1.12167 D35 -3.12126 -0.00016 0.00000 -0.00155 -0.00121 -3.12247 D36 -3.04482 0.00002 0.00000 -0.00118 -0.00213 -3.04694 D37 -0.91182 -0.00005 0.00000 -0.00264 -0.00310 -0.91492 D38 1.12294 -0.00016 0.00000 0.00115 0.00119 1.12413 D39 -0.64308 0.00019 0.00000 -0.14653 -0.14664 -0.78972 D40 -2.76312 -0.00005 0.00000 -0.15885 -0.15856 -2.92168 D41 1.50297 -0.00006 0.00000 -0.16293 -0.16338 1.33959 D42 -2.77790 0.00010 0.00000 -0.14749 -0.14750 -2.92540 D43 1.38525 -0.00014 0.00000 -0.15980 -0.15943 1.22582 D44 -0.63185 -0.00015 0.00000 -0.16389 -0.16424 -0.79609 D45 1.47235 0.00019 0.00000 -0.15128 -0.15179 1.32056 D46 -0.64769 -0.00005 0.00000 -0.16359 -0.16372 -0.81140 D47 -2.66478 -0.00006 0.00000 -0.16768 -0.16854 -2.83332 D48 -1.63162 0.00035 0.00000 0.01502 0.01501 -1.61662 D49 0.45633 0.00041 0.00000 0.02471 0.02471 0.48104 D50 2.57423 0.00050 0.00000 0.02651 0.02650 2.60073 D51 1.04601 -0.00029 0.00000 0.01700 0.01697 1.06298 D52 3.13396 -0.00023 0.00000 0.02670 0.02668 -3.12255 D53 -1.03133 -0.00014 0.00000 0.02849 0.02847 -1.00286 D54 1.48791 0.00050 0.00000 -0.01402 -0.01399 1.47392 D55 -2.28918 0.00061 0.00000 0.00367 0.00362 -2.28557 D56 -1.30799 -0.00008 0.00000 -0.01705 -0.01701 -1.32501 D57 1.19810 0.00003 0.00000 0.00064 0.00059 1.19869 D58 -0.80052 0.00033 0.00000 -0.00123 -0.00124 -0.80176 D59 1.32482 0.00020 0.00000 -0.00251 -0.00253 1.32229 D60 -2.94161 0.00014 0.00000 -0.00271 -0.00271 -2.94433 D61 -2.92291 0.00017 0.00000 -0.00987 -0.00987 -2.93279 D62 -0.79757 0.00004 0.00000 -0.01115 -0.01116 -0.80873 D63 1.21918 -0.00002 0.00000 -0.01135 -0.01134 1.20783 D64 1.29646 0.00006 0.00000 -0.01147 -0.01146 1.28500 D65 -2.86138 -0.00007 0.00000 -0.01275 -0.01275 -2.87413 D66 -0.84463 -0.00012 0.00000 -0.01294 -0.01293 -0.85756 D67 0.82702 0.00007 0.00000 -0.01855 -0.01857 0.80845 D68 2.96043 -0.00004 0.00000 -0.02378 -0.02381 2.93662 D69 -1.29747 -0.00011 0.00000 -0.02647 -0.02648 -1.32396 D70 -1.29104 0.00006 0.00000 -0.02007 -0.02007 -1.31111 D71 0.84237 -0.00004 0.00000 -0.02530 -0.02530 0.81707 D72 2.86765 -0.00011 0.00000 -0.02799 -0.02798 2.83967 D73 2.96493 0.00017 0.00000 -0.01724 -0.01726 2.94768 D74 -1.18484 0.00007 0.00000 -0.02247 -0.02249 -1.20733 D75 0.84044 0.00000 0.00000 -0.02516 -0.02517 0.81527 D76 -0.89686 -0.00014 0.00000 0.02224 0.02223 -0.87463 D77 1.21183 -0.00015 0.00000 0.02220 0.02218 1.23400 D78 -3.01287 -0.00012 0.00000 0.02057 0.02056 -2.99231 D79 -3.03440 0.00001 0.00000 0.02776 0.02776 -3.00664 D80 -0.92571 0.00000 0.00000 0.02771 0.02770 -0.89801 D81 1.13277 0.00003 0.00000 0.02608 0.02609 1.15887 D82 1.23287 0.00002 0.00000 0.02908 0.02907 1.26195 D83 -2.94163 0.00000 0.00000 0.02903 0.02902 -2.91261 D84 -0.88314 0.00004 0.00000 0.02741 0.02741 -0.85573 D85 1.09539 -0.00054 0.00000 -0.00767 -0.00770 1.08768 D86 -1.44473 -0.00021 0.00000 -0.01748 -0.01754 -1.46227 D87 -0.97446 -0.00038 0.00000 -0.01074 -0.01073 -0.98519 D88 2.76861 -0.00005 0.00000 -0.02054 -0.02056 2.74805 D89 -3.10184 -0.00032 0.00000 -0.00667 -0.00668 -3.10852 D90 0.64123 0.00001 0.00000 -0.01648 -0.01651 0.62472 Item Value Threshold Converged? Maximum Force 0.004052 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.487723 0.001800 NO RMS Displacement 0.109900 0.001200 NO Predicted change in Energy=-6.025867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084166 -0.936557 0.938095 2 6 0 -0.637307 0.353280 0.585784 3 6 0 -1.431152 1.320482 -0.228392 4 6 0 -2.757884 0.704643 -0.704702 5 6 0 -2.572954 -0.771234 -1.087972 6 6 0 -2.157670 -1.604148 0.137679 7 1 0 -3.517976 0.787772 0.095419 8 1 0 -3.503872 -1.175923 -1.523342 9 1 0 -1.810032 -2.605619 -0.189416 10 6 0 0.706851 0.473654 0.937178 11 6 0 1.724571 1.533757 0.759659 12 6 0 2.421111 1.139238 -0.584954 13 6 0 2.793949 -0.358069 -0.714327 14 6 0 1.665558 -1.359999 -0.297506 15 6 0 1.241839 -0.856097 1.043057 16 1 0 1.300605 2.548996 0.699181 17 1 0 1.743780 1.408993 -1.417294 18 1 0 3.077538 -0.566438 -1.761314 19 1 0 0.849470 -1.342759 -1.043255 20 1 0 -3.040726 -1.788855 0.785038 21 1 0 -1.798069 -0.854143 -1.874532 22 1 0 -3.148961 1.276616 -1.565362 23 1 0 -0.830193 1.653768 -1.098884 24 1 0 2.052656 -2.391176 -0.270933 25 1 0 3.689511 -0.560629 -0.098804 26 1 0 3.331801 1.750969 -0.706535 27 1 0 2.462593 1.538345 1.583704 28 1 0 -1.630555 2.233522 0.368875 29 1 0 1.816805 -1.167571 1.902248 30 1 0 -0.835042 -1.421792 1.876977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409782 0.000000 3 C 2.564238 1.492834 0.000000 4 C 2.862455 2.507121 1.538294 0.000000 5 C 2.519676 2.795124 2.533351 1.536004 0.000000 6 C 1.496246 2.518695 3.035670 2.529897 1.538969 7 H 3.099491 2.954233 2.177950 1.106726 2.173472 8 H 3.459905 3.873508 3.493580 2.182475 1.104504 9 H 2.141011 3.275866 3.944533 3.481635 2.180464 10 C 2.279569 1.394535 2.578124 3.841030 4.050690 11 C 3.744770 2.646172 3.313656 4.787921 5.214925 12 C 4.349204 3.367831 3.872973 5.198577 5.370625 13 C 4.254988 3.737623 4.572215 5.652637 5.395736 14 C 3.044173 3.003117 4.096262 4.898509 4.351604 15 C 2.329762 2.280982 3.674092 4.635553 4.370484 16 H 4.230046 2.930790 3.135623 4.673741 5.405765 17 H 4.364257 3.285792 3.391389 4.611819 4.847271 18 H 4.974292 4.489413 5.122363 6.065000 5.694154 19 H 2.798159 2.782233 3.599735 4.161668 3.470104 20 H 2.139618 3.225657 3.644962 2.918366 2.182323 21 H 2.902984 2.976305 2.751981 2.172455 1.107247 22 H 3.927952 3.433422 2.177219 1.104912 2.180223 23 H 3.305082 2.136956 1.109048 2.184539 2.986296 24 H 3.662965 3.937245 5.090691 5.737033 4.968705 25 H 4.899436 4.474957 5.456790 6.598252 6.343601 26 H 5.424792 4.401982 4.806211 6.178921 6.432195 27 H 4.372809 3.465488 4.300280 5.760663 6.150507 28 H 3.266796 2.137499 1.109113 2.181950 3.469737 29 H 3.065713 3.173126 4.612944 5.588305 5.326207 30 H 1.085825 2.203895 3.508274 3.857993 3.497783 6 7 8 9 10 6 C 0.000000 7 H 2.751999 0.000000 8 H 2.180510 2.544933 0.000000 9 H 1.109409 3.809633 2.586983 0.000000 10 C 3.627938 4.319304 5.148344 4.133501 0.000000 11 C 5.030418 5.336854 6.315938 5.525269 1.480232 12 C 5.386428 5.988255 6.430083 5.664184 2.387170 13 C 5.176598 6.465991 6.402026 5.150112 2.788407 14 C 3.855654 5.624618 5.315972 3.693640 2.409532 15 C 3.596658 5.124076 5.404670 3.727430 1.437240 16 H 5.433558 5.165768 6.472837 6.085698 2.171688 17 H 5.168972 5.510017 5.850717 5.500398 2.737448 18 H 5.664841 6.984422 6.613853 5.524262 3.739493 19 H 3.241268 4.991024 4.382910 3.065421 2.691061 20 H 1.110396 2.709677 2.432860 1.769540 4.380231 21 H 2.177341 3.087825 1.771056 2.430520 3.992916 22 H 3.490244 1.770122 2.478442 4.331017 4.666341 23 H 3.728980 3.066021 3.916104 4.464257 2.810822 24 H 4.302699 6.424318 5.824119 3.869494 3.387916 25 H 5.944273 7.335105 7.358849 5.868149 3.322538 26 H 6.488744 6.963499 7.480661 6.759121 3.350178 27 H 5.771749 6.208507 7.253943 6.210613 2.152718 28 H 3.880594 2.393184 4.325981 4.874544 2.980532 29 H 4.370441 5.962205 6.328060 4.426849 2.203855 30 H 2.192660 3.905669 4.329581 2.573331 2.617894 11 12 13 14 15 11 C 0.000000 12 C 1.564863 0.000000 13 C 2.625873 1.548443 0.000000 14 C 3.081380 2.626723 1.565526 0.000000 15 C 2.454536 2.832395 2.396972 1.493507 0.000000 16 H 1.101868 2.211777 3.560774 4.050532 3.422916 17 H 2.180610 1.106496 2.172447 2.987868 3.381701 18 H 3.549175 2.173488 1.104546 2.183154 3.364252 19 H 3.505802 2.973282 2.204271 1.105639 2.177956 20 H 5.809342 6.346832 6.191824 4.848188 4.390555 21 H 5.005000 4.841287 4.762226 3.839220 4.213474 22 H 5.405845 5.657365 6.222109 5.633719 5.534567 23 H 3.161551 3.331643 4.162905 3.994217 3.896235 24 H 4.071224 3.563453 2.208991 1.101762 2.177260 25 H 2.997398 2.175943 1.105410 2.185146 2.717029 26 H 2.186342 1.103790 2.176554 3.552716 3.771711 27 H 1.106232 2.205467 2.997854 3.546070 2.741513 28 H 3.449530 4.303864 5.240793 4.921566 4.272108 29 H 2.934483 3.445683 2.908018 2.213328 1.079728 30 H 4.066360 4.818974 4.584315 3.314392 2.308434 16 17 18 19 20 16 H 0.000000 17 H 2.444479 0.000000 18 H 4.349420 2.408233 0.000000 19 H 4.287816 2.917505 2.466287 0.000000 20 H 6.137709 6.161818 6.738796 4.321491 0.000000 21 H 5.273247 4.227948 4.885401 2.817664 3.080778 22 H 5.152256 4.896771 6.496502 4.808448 3.864351 23 H 2.928271 2.605118 4.542961 3.435627 4.504139 24 H 5.090383 3.981310 2.569298 1.772940 5.236450 25 H 4.001677 3.066544 1.771578 3.093469 6.898247 26 H 2.595890 1.773115 2.558825 3.980767 7.440716 27 H 1.775954 3.088594 3.999677 4.219460 6.480328 28 H 2.966534 3.905943 5.877382 4.575415 4.282673 29 H 3.940393 4.202781 3.920778 3.105224 5.022924 30 H 4.659972 5.051325 5.410829 3.372177 2.488395 21 22 23 24 25 21 H 0.000000 22 H 2.541776 0.000000 23 H 2.797861 2.395105 0.000000 24 H 4.445457 6.495003 5.035662 0.000000 25 H 5.775197 7.231249 5.131417 2.461672 0.000000 26 H 5.870808 6.554607 4.181576 4.356987 2.416770 27 H 5.986371 6.440082 4.248770 4.364501 2.956662 28 H 3.820289 2.638654 1.769466 5.946699 6.027363 29 H 5.237330 6.531248 4.896258 2.505105 2.807065 30 H 3.914520 4.948264 4.279584 3.727200 5.011675 26 27 28 29 30 26 H 0.000000 27 H 2.458847 0.000000 28 H 5.100426 4.325846 0.000000 29 H 4.197480 2.800088 5.079661 0.000000 30 H 5.839822 4.441038 4.033426 2.664125 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114643 -0.847468 -0.946889 2 6 0 0.538510 0.406195 -0.657260 3 6 0 1.263145 1.524816 0.015156 4 6 0 2.686230 1.110929 0.427317 5 6 0 2.712408 -0.338906 0.933875 6 6 0 2.316576 -1.314941 -0.188220 7 1 0 3.371257 1.214862 -0.435688 8 1 0 3.714769 -0.593662 1.321560 9 1 0 2.119232 -2.319121 0.240109 10 6 0 -0.831851 0.338274 -0.906708 11 6 0 -1.957184 1.283021 -0.727360 12 6 0 -2.502093 0.924240 0.695014 13 6 0 -2.677377 -0.590188 0.966045 14 6 0 -1.466740 -1.484552 0.535534 15 6 0 -1.205063 -1.049149 -0.868927 16 1 0 -1.658341 2.342395 -0.777696 17 1 0 -1.805536 1.340589 1.447208 18 1 0 -2.857714 -0.741450 2.045221 19 1 0 -0.607897 -1.309114 1.209366 20 1 0 3.167219 -1.448778 -0.889271 21 1 0 2.011744 -0.445495 1.784583 22 1 0 3.064225 1.795189 1.208175 23 1 0 0.689331 1.857507 0.903998 24 1 0 -1.724708 -2.552526 0.617778 25 1 0 -3.582756 -0.947354 0.441973 26 1 0 -3.470219 1.433133 0.843717 27 1 0 -2.747032 1.131734 -1.486966 28 1 0 1.305391 2.401379 -0.663064 29 1 0 -1.797073 -1.497051 -1.652969 30 1 0 0.860885 -1.435854 -1.823488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6903769 0.6765795 0.5994301 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7239668660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.005917 0.001329 -0.006098 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.882691014656E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003253660 0.006633561 -0.001559590 2 6 0.000243666 -0.006356186 0.000436645 3 6 -0.001722553 0.000465817 0.000858572 4 6 -0.000109915 0.000223899 -0.000995730 5 6 -0.000490013 -0.000243167 0.000413450 6 6 0.000077162 0.000270163 -0.000371467 7 1 0.000037200 0.000028880 0.000045394 8 1 -0.000005975 0.000168020 0.000131690 9 1 0.000155371 0.000051755 0.000188075 10 6 -0.000631568 -0.003401638 0.001840647 11 6 0.000504969 -0.000298650 -0.000162303 12 6 -0.000312805 -0.000280634 0.000159218 13 6 -0.000154531 0.000254691 -0.000605662 14 6 -0.000131662 0.000135009 -0.000050854 15 6 -0.001553434 0.001583709 0.000625383 16 1 0.000020307 -0.000079094 -0.000327678 17 1 -0.000065900 0.000101390 0.000187180 18 1 0.000121880 -0.000022923 0.000132926 19 1 0.000275575 0.000077300 -0.000096994 20 1 -0.000085910 -0.000036305 -0.000222966 21 1 -0.000105792 -0.000165263 0.000039539 22 1 -0.000165459 -0.000090764 0.000075380 23 1 -0.000098685 -0.000190703 -0.000123577 24 1 0.000079447 0.000149289 0.000069693 25 1 -0.000074784 -0.000069225 0.000224924 26 1 0.000009849 -0.000083362 0.000073813 27 1 -0.000101197 0.000255448 0.000032087 28 1 0.000226270 -0.000014541 -0.000066417 29 1 -0.000054116 0.000000360 -0.000301768 30 1 0.000858942 0.000933164 -0.000649609 ------------------------------------------------------------------- Cartesian Forces: Max 0.006633561 RMS 0.001192745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008414568 RMS 0.000830354 Search for a saddle point. Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04182 -0.00001 0.00130 0.00254 0.00474 Eigenvalues --- 0.00951 0.01203 0.01466 0.01664 0.02029 Eigenvalues --- 0.02449 0.02825 0.02970 0.03057 0.03068 Eigenvalues --- 0.03124 0.03134 0.03325 0.03375 0.03402 Eigenvalues --- 0.03449 0.03949 0.03979 0.04481 0.04485 Eigenvalues --- 0.04771 0.05830 0.05911 0.06118 0.06640 Eigenvalues --- 0.06664 0.06770 0.06859 0.07085 0.07169 Eigenvalues --- 0.07271 0.07308 0.07500 0.07598 0.07910 Eigenvalues --- 0.08694 0.09018 0.09498 0.09537 0.09771 Eigenvalues --- 0.12215 0.12642 0.12972 0.13979 0.14965 Eigenvalues --- 0.16117 0.16414 0.24022 0.24386 0.24447 Eigenvalues --- 0.24546 0.25135 0.25313 0.25390 0.25405 Eigenvalues --- 0.25433 0.25437 0.25454 0.25552 0.25594 Eigenvalues --- 0.26118 0.26315 0.26852 0.27169 0.27441 Eigenvalues --- 0.27908 0.30454 0.31377 0.34316 0.34475 Eigenvalues --- 0.34802 0.35599 0.36148 0.38056 0.41055 Eigenvalues --- 0.43398 0.44195 0.48068 0.75138 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D14 D16 1 -0.36608 -0.27715 -0.25994 0.22405 0.20485 D54 D8 D15 D9 A32 1 -0.19659 0.19627 0.19450 0.17268 0.17240 RFO step: Lambda0=5.651953223D-06 Lambda=-5.57125059D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05397743 RMS(Int)= 0.00117735 Iteration 2 RMS(Cart)= 0.00169540 RMS(Int)= 0.00009454 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00009454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66410 -0.00841 0.00000 -0.01909 -0.01902 2.64508 R2 2.82750 0.00041 0.00000 0.00409 0.00414 2.83163 R3 2.05191 -0.00078 0.00000 0.00159 0.00159 2.05350 R4 2.82105 0.00143 0.00000 0.00614 0.00620 2.82725 R5 2.63529 -0.00168 0.00000 -0.00240 -0.00240 2.63289 R6 2.90695 0.00023 0.00000 0.00213 0.00211 2.90906 R7 2.09580 -0.00001 0.00000 0.00128 0.00128 2.09708 R8 2.09592 -0.00009 0.00000 -0.00290 -0.00290 2.09302 R9 2.90263 -0.00023 0.00000 0.00111 0.00097 2.90359 R10 2.09141 0.00001 0.00000 0.00101 0.00101 2.09242 R11 2.08798 -0.00005 0.00000 -0.00270 -0.00270 2.08528 R12 2.90823 -0.00048 0.00000 -0.00253 -0.00254 2.90569 R13 2.08721 -0.00011 0.00000 -0.00252 -0.00252 2.08469 R14 2.09239 -0.00009 0.00000 0.00033 0.00033 2.09273 R15 2.09648 -0.00005 0.00000 -0.00360 -0.00360 2.09288 R16 2.09834 -0.00006 0.00000 0.00109 0.00109 2.09943 R17 2.79723 0.00001 0.00000 -0.00040 -0.00044 2.79679 R18 2.71599 -0.00206 0.00000 -0.00411 -0.00408 2.71191 R19 2.95716 -0.00045 0.00000 -0.00287 -0.00297 2.95420 R20 2.08223 -0.00006 0.00000 0.00209 0.00209 2.08432 R21 2.09047 -0.00004 0.00000 -0.00111 -0.00111 2.08936 R22 2.92613 -0.00042 0.00000 -0.00222 -0.00226 2.92387 R23 2.09098 -0.00008 0.00000 -0.00125 -0.00125 2.08972 R24 2.08586 -0.00005 0.00000 0.00185 0.00185 2.08771 R25 2.95841 -0.00014 0.00000 -0.00287 -0.00282 2.95560 R26 2.08729 -0.00009 0.00000 -0.00006 -0.00006 2.08723 R27 2.08892 0.00008 0.00000 0.00092 0.00092 2.08984 R28 2.82232 0.00015 0.00000 0.00339 0.00348 2.82580 R29 2.08936 -0.00014 0.00000 -0.00110 -0.00110 2.08826 R30 2.08203 -0.00011 0.00000 -0.00121 -0.00121 2.08081 R31 2.04039 -0.00027 0.00000 0.00002 0.00002 2.04041 A1 2.09664 0.00099 0.00000 0.00910 0.00900 2.10564 A2 2.15582 -0.00153 0.00000 -0.00681 -0.00689 2.14893 A3 2.01283 0.00056 0.00000 -0.00633 -0.00636 2.00647 A4 2.16580 0.00053 0.00000 -0.00639 -0.00654 2.15927 A5 1.89813 -0.00415 0.00000 -0.02024 -0.02034 1.87779 A6 2.20690 0.00371 0.00000 0.03012 0.03011 2.23701 A7 1.94779 -0.00017 0.00000 -0.00069 -0.00085 1.94694 A8 1.91201 0.00013 0.00000 -0.00646 -0.00648 1.90552 A9 1.91269 -0.00006 0.00000 0.00436 0.00441 1.91709 A10 1.92263 -0.00005 0.00000 -0.00694 -0.00687 1.91576 A11 1.91904 0.00016 0.00000 0.00863 0.00860 1.92764 A12 1.84700 0.00000 0.00000 0.00120 0.00121 1.84821 A13 1.93702 -0.00068 0.00000 -0.01267 -0.01294 1.92408 A14 1.91603 -0.00019 0.00000 -0.00395 -0.00396 1.91207 A15 1.91688 0.00066 0.00000 0.01023 0.01036 1.92724 A16 1.91267 0.00030 0.00000 -0.00072 -0.00076 1.91191 A17 1.92373 0.00009 0.00000 0.00822 0.00836 1.93208 A18 1.85581 -0.00014 0.00000 -0.00058 -0.00061 1.85520 A19 1.93242 -0.00051 0.00000 -0.01324 -0.01344 1.91898 A20 1.92723 0.00001 0.00000 0.00741 0.00754 1.93478 A21 1.91077 0.00030 0.00000 -0.00041 -0.00047 1.91030 A22 1.92097 0.00049 0.00000 0.00882 0.00892 1.92989 A23 1.91386 -0.00021 0.00000 -0.00275 -0.00277 1.91110 A24 1.85709 -0.00007 0.00000 0.00069 0.00066 1.85774 A25 1.95861 -0.00008 0.00000 -0.00775 -0.00793 1.95068 A26 1.91311 -0.00018 0.00000 0.00848 0.00858 1.92169 A27 1.91019 0.00023 0.00000 -0.00574 -0.00583 1.90436 A28 1.91591 0.00026 0.00000 0.01097 0.01095 1.92686 A29 1.91743 -0.00021 0.00000 -0.00603 -0.00600 1.91143 A30 1.84515 -0.00002 0.00000 0.00058 0.00060 1.84575 A31 2.33825 0.00050 0.00000 0.00314 0.00321 2.34145 A32 1.87286 -0.00089 0.00000 -0.00809 -0.00802 1.86484 A33 1.99931 0.00045 0.00000 0.01005 0.00980 2.00911 A34 1.80136 -0.00009 0.00000 0.01368 0.01321 1.81457 A35 1.98439 0.00020 0.00000 -0.00934 -0.00914 1.97525 A36 1.95231 -0.00004 0.00000 0.00344 0.00344 1.95575 A37 1.93520 -0.00026 0.00000 -0.01060 -0.01042 1.92479 A38 1.92214 0.00020 0.00000 0.00470 0.00471 1.92685 A39 1.86896 -0.00001 0.00000 -0.00147 -0.00153 1.86743 A40 2.00728 0.00005 0.00000 0.01188 0.01149 2.01876 A41 1.88854 -0.00003 0.00000 -0.00127 -0.00124 1.88730 A42 1.89881 -0.00013 0.00000 -0.00731 -0.00715 1.89166 A43 1.89683 0.00000 0.00000 0.00352 0.00357 1.90040 A44 1.90503 0.00007 0.00000 -0.00793 -0.00776 1.89727 A45 1.86198 0.00004 0.00000 0.00049 0.00043 1.86240 A46 2.00762 -0.00031 0.00000 0.00302 0.00276 2.01039 A47 1.90015 0.00019 0.00000 -0.00029 -0.00022 1.89994 A48 1.90259 0.00006 0.00000 -0.00057 -0.00049 1.90210 A49 1.89304 0.00005 0.00000 -0.00125 -0.00116 1.89189 A50 1.89485 0.00006 0.00000 -0.00033 -0.00028 1.89458 A51 1.86005 -0.00003 0.00000 -0.00086 -0.00089 1.85916 A52 1.80035 0.00016 0.00000 -0.00057 -0.00065 1.79970 A53 1.92032 -0.00022 0.00000 -0.00635 -0.00635 1.91397 A54 1.93069 -0.00010 0.00000 0.00235 0.00240 1.93309 A55 1.97225 0.00012 0.00000 0.00189 0.00191 1.97415 A56 1.97557 -0.00007 0.00000 -0.00006 -0.00004 1.97553 A57 1.86523 0.00009 0.00000 0.00237 0.00236 1.86759 A58 1.93012 -0.00011 0.00000 -0.00473 -0.00491 1.92521 A59 2.12203 0.00020 0.00000 -0.00368 -0.00384 2.11819 A60 2.05539 -0.00018 0.00000 -0.00828 -0.00841 2.04698 D1 0.37855 0.00012 0.00000 -0.02264 -0.02272 0.35583 D2 -2.60404 -0.00075 0.00000 -0.04775 -0.04741 -2.65145 D3 -2.55132 -0.00011 0.00000 0.00161 0.00149 -2.54983 D4 0.74928 -0.00098 0.00000 -0.02350 -0.02319 0.72609 D5 0.07398 -0.00011 0.00000 0.02296 0.02310 0.09708 D6 2.20753 0.00004 0.00000 0.03769 0.03775 2.24528 D7 -2.05945 0.00004 0.00000 0.03992 0.03997 -2.01948 D8 3.02051 -0.00016 0.00000 0.00037 0.00051 3.02102 D9 -1.12912 0.00000 0.00000 0.01511 0.01516 -1.11397 D10 0.88708 0.00000 0.00000 0.01734 0.01738 0.90446 D11 -0.05968 -0.00003 0.00000 0.02664 0.02664 -0.03304 D12 -2.19371 0.00006 0.00000 0.04036 0.04030 -2.15340 D13 2.07027 0.00002 0.00000 0.04011 0.04005 2.11032 D14 2.89443 0.00022 0.00000 0.05082 0.05101 2.94545 D15 0.76041 0.00030 0.00000 0.06454 0.06468 0.82509 D16 -1.25880 0.00026 0.00000 0.06430 0.06443 -1.19438 D17 3.07388 -0.00003 0.00000 0.01633 0.01629 3.09018 D18 0.37088 -0.00021 0.00000 -0.00001 0.00011 0.37098 D19 0.09603 -0.00053 0.00000 -0.00516 -0.00528 0.09075 D20 -2.60698 -0.00071 0.00000 -0.02150 -0.02146 -2.62844 D21 -0.66657 0.00002 0.00000 -0.03058 -0.03056 -0.69713 D22 1.45050 -0.00018 0.00000 -0.04241 -0.04240 1.40810 D23 -2.79812 -0.00008 0.00000 -0.03946 -0.03943 -2.83755 D24 1.46134 0.00004 0.00000 -0.04409 -0.04406 1.41728 D25 -2.70477 -0.00016 0.00000 -0.05592 -0.05590 -2.76068 D26 -0.67021 -0.00006 0.00000 -0.05296 -0.05293 -0.72314 D27 -2.79285 0.00010 0.00000 -0.04162 -0.04160 -2.83445 D28 -0.67578 -0.00010 0.00000 -0.05345 -0.05344 -0.72922 D29 1.35878 0.00000 0.00000 -0.05050 -0.05047 1.30831 D30 1.10868 -0.00077 0.00000 0.03336 0.03332 1.14200 D31 -3.04248 -0.00048 0.00000 0.04060 0.04057 -3.00191 D32 -1.00343 -0.00038 0.00000 0.04552 0.04552 -0.95790 D33 -1.01036 -0.00028 0.00000 0.04705 0.04704 -0.96332 D34 1.12167 0.00001 0.00000 0.05428 0.05429 1.17596 D35 -3.12247 0.00011 0.00000 0.05921 0.05924 -3.06323 D36 -3.04694 -0.00034 0.00000 0.04338 0.04334 -3.00361 D37 -0.91492 -0.00005 0.00000 0.05062 0.05059 -0.86433 D38 1.12413 0.00005 0.00000 0.05554 0.05554 1.17967 D39 -0.78972 0.00000 0.00000 -0.03007 -0.03003 -0.81975 D40 -2.92168 0.00009 0.00000 -0.04339 -0.04333 -2.96502 D41 1.33959 0.00008 0.00000 -0.04694 -0.04688 1.29271 D42 -2.92540 -0.00001 0.00000 -0.03652 -0.03650 -2.96191 D43 1.22582 0.00009 0.00000 -0.04985 -0.04981 1.17601 D44 -0.79609 0.00007 0.00000 -0.05340 -0.05335 -0.84945 D45 1.32056 -0.00009 0.00000 -0.04088 -0.04088 1.27967 D46 -0.81140 0.00001 0.00000 -0.05421 -0.05419 -0.86559 D47 -2.83332 0.00000 0.00000 -0.05776 -0.05773 -2.89105 D48 -1.61662 0.00014 0.00000 -0.05007 -0.05010 -1.66672 D49 0.48104 -0.00013 0.00000 -0.05903 -0.05910 0.42194 D50 2.60073 -0.00003 0.00000 -0.06525 -0.06524 2.53549 D51 1.06298 0.00008 0.00000 -0.03627 -0.03628 1.02670 D52 -3.12255 -0.00018 0.00000 -0.04523 -0.04528 3.11536 D53 -1.00286 -0.00008 0.00000 -0.05145 -0.05142 -1.05427 D54 1.47392 0.00037 0.00000 0.01867 0.01872 1.49264 D55 -2.28557 0.00014 0.00000 -0.01028 -0.01029 -2.29585 D56 -1.32501 0.00014 0.00000 0.00680 0.00688 -1.31812 D57 1.19869 -0.00009 0.00000 -0.02215 -0.02213 1.17657 D58 -0.80176 0.00015 0.00000 0.04984 0.04988 -0.75188 D59 1.32229 0.00015 0.00000 0.06146 0.06144 1.38373 D60 -2.94433 0.00012 0.00000 0.05750 0.05754 -2.88678 D61 -2.93279 0.00010 0.00000 0.05823 0.05831 -2.87448 D62 -0.80873 0.00010 0.00000 0.06985 0.06986 -0.73887 D63 1.20783 0.00007 0.00000 0.06590 0.06597 1.27380 D64 1.28500 0.00015 0.00000 0.06369 0.06371 1.34871 D65 -2.87413 0.00015 0.00000 0.07531 0.07526 -2.79887 D66 -0.85756 0.00012 0.00000 0.07135 0.07137 -0.78620 D67 0.80845 0.00010 0.00000 -0.03358 -0.03362 0.77483 D68 2.93662 0.00010 0.00000 -0.03333 -0.03337 2.90325 D69 -1.32396 0.00019 0.00000 -0.03482 -0.03482 -1.35878 D70 -1.31111 0.00011 0.00000 -0.04269 -0.04269 -1.35380 D71 0.81707 0.00011 0.00000 -0.04244 -0.04245 0.77462 D72 2.83967 0.00021 0.00000 -0.04393 -0.04390 2.79577 D73 2.94768 0.00002 0.00000 -0.04088 -0.04093 2.90675 D74 -1.20733 0.00002 0.00000 -0.04064 -0.04068 -1.24801 D75 0.81527 0.00012 0.00000 -0.04213 -0.04213 0.77314 D76 -0.87463 0.00002 0.00000 -0.00106 -0.00105 -0.87568 D77 1.23400 0.00015 0.00000 -0.00227 -0.00228 1.23173 D78 -2.99231 0.00006 0.00000 -0.00184 -0.00183 -2.99414 D79 -3.00664 -0.00005 0.00000 -0.00181 -0.00179 -3.00843 D80 -0.89801 0.00008 0.00000 -0.00302 -0.00302 -0.90103 D81 1.15887 -0.00001 0.00000 -0.00259 -0.00257 1.15629 D82 1.26195 -0.00007 0.00000 0.00004 0.00002 1.26196 D83 -2.91261 0.00006 0.00000 -0.00118 -0.00121 -2.91382 D84 -0.85573 -0.00003 0.00000 -0.00074 -0.00076 -0.85650 D85 1.08768 -0.00003 0.00000 0.01429 0.01425 1.10193 D86 -1.46227 0.00004 0.00000 0.04024 0.04020 -1.42207 D87 -0.98519 0.00006 0.00000 0.02128 0.02128 -0.96390 D88 2.74805 0.00014 0.00000 0.04724 0.04723 2.79528 D89 -3.10852 -0.00009 0.00000 0.01673 0.01671 -3.09181 D90 0.62472 -0.00002 0.00000 0.04268 0.04265 0.66737 Item Value Threshold Converged? Maximum Force 0.008415 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.266659 0.001800 NO RMS Displacement 0.053780 0.001200 NO Predicted change in Energy=-3.213765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062441 -0.925318 0.897234 2 6 0 -0.637264 0.359408 0.539599 3 6 0 -1.464947 1.315616 -0.259755 4 6 0 -2.810077 0.691050 -0.672461 5 6 0 -2.612374 -0.778236 -1.076187 6 6 0 -2.166514 -1.601945 0.143239 7 1 0 -3.521344 0.750106 0.174087 8 1 0 -3.538102 -1.194848 -1.507976 9 1 0 -1.847830 -2.615047 -0.170823 10 6 0 0.702746 0.475801 0.902928 11 6 0 1.723830 1.536290 0.750800 12 6 0 2.492974 1.135721 -0.549911 13 6 0 2.834202 -0.366833 -0.690859 14 6 0 1.674145 -1.350001 -0.325004 15 6 0 1.221338 -0.857812 1.012449 16 1 0 1.289758 2.544528 0.643148 17 1 0 1.884890 1.447744 -1.419245 18 1 0 3.144892 -0.566255 -1.731849 19 1 0 0.884817 -1.297291 -1.096587 20 1 0 -3.031105 -1.755167 0.823872 21 1 0 -1.840676 -0.842529 -1.867852 22 1 0 -3.263722 1.264923 -1.498623 23 1 0 -0.898948 1.619500 -1.164628 24 1 0 2.035694 -2.389873 -0.304697 25 1 0 3.706736 -0.599008 -0.052280 26 1 0 3.431051 1.717662 -0.593188 27 1 0 2.416090 1.572741 1.612133 28 1 0 -1.631368 2.244492 0.320095 29 1 0 1.792614 -1.169636 1.873986 30 1 0 -0.786989 -1.402758 1.833725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399715 0.000000 3 C 2.553903 1.496115 0.000000 4 C 2.851459 2.510018 1.539410 0.000000 5 C 2.513625 2.793932 2.523364 1.536516 0.000000 6 C 1.498435 2.518454 3.027667 2.517413 1.537624 7 H 3.062057 2.933285 2.176417 1.107263 2.173762 8 H 3.462163 3.875969 3.486898 2.187400 1.103168 9 H 2.147734 3.289005 3.950269 3.479632 2.185884 10 C 2.253676 1.393264 2.599234 3.855919 4.059498 11 C 3.720789 2.646587 3.352346 4.826637 5.243813 12 C 4.356959 3.404127 3.972617 5.323072 5.477661 13 C 4.244735 3.754002 4.636719 5.742590 5.475666 14 C 3.027065 3.002037 4.118697 4.939115 4.389240 15 C 2.287679 2.271478 3.682176 4.635752 4.366472 16 H 4.199671 2.915285 3.148628 4.687735 5.405877 17 H 4.436695 3.373842 3.547292 4.813833 5.029718 18 H 4.974199 4.507886 5.192217 6.177765 5.798357 19 H 2.811672 2.781814 3.612335 4.217301 3.535560 20 H 2.137678 3.206667 3.613421 2.876081 2.177144 21 H 2.873709 2.947656 2.717488 2.172686 1.107423 22 H 3.922107 3.445662 2.184709 1.103480 2.185682 23 H 3.279345 2.135580 1.109728 2.180978 2.948353 24 H 3.631528 3.926332 5.097760 5.754028 4.979669 25 H 4.873716 4.487675 5.518618 6.672161 6.404035 26 H 5.422008 4.436130 4.923780 6.325495 6.556354 27 H 4.341839 3.456223 4.316541 5.771445 6.167626 28 H 3.271768 2.142420 1.107579 2.188082 3.471146 29 H 3.027388 3.165892 4.619636 5.579544 5.316073 30 H 1.086664 2.191440 3.497406 3.841600 3.491367 6 7 8 9 10 6 C 0.000000 7 H 2.714528 0.000000 8 H 2.184833 2.571471 0.000000 9 H 1.107506 3.774105 2.581078 0.000000 10 C 3.623094 4.295276 5.156386 4.148701 0.000000 11 C 5.035120 5.335030 6.344219 5.553355 1.479998 12 C 5.448495 6.069999 6.536307 5.749308 2.398156 13 C 5.218082 6.510657 6.477618 5.219801 2.791647 14 C 3.877291 5.626068 5.347056 3.745453 2.405199 15 C 3.575863 5.077527 5.396146 3.729316 1.435080 16 H 5.421159 5.156227 6.474450 6.093293 2.166033 17 H 5.306207 5.679153 6.033242 5.656680 2.781120 18 H 5.727097 7.057203 6.716223 5.617973 3.740589 19 H 3.307658 5.022022 4.443191 3.171889 2.678632 20 H 1.110971 2.634189 2.451228 1.768885 4.350301 21 H 2.174252 3.087175 1.770563 2.453931 3.985501 22 H 3.481166 1.769001 2.475045 4.338430 4.703513 23 H 3.700669 3.070011 3.873445 4.451900 2.854516 24 H 4.298840 6.400732 5.826076 3.892349 3.383370 25 H 5.961474 7.356392 7.413620 5.910302 3.330404 26 H 6.549416 7.061209 7.608458 6.842320 3.350258 27 H 5.765114 6.164238 7.269596 6.236787 2.154483 28 H 3.887510 2.413817 4.336650 4.889067 2.985976 29 H 4.342472 5.900273 6.313068 4.418516 2.199597 30 H 2.191006 3.855636 4.333453 2.571622 2.571901 11 12 13 14 15 11 C 0.000000 12 C 1.563293 0.000000 13 C 2.633094 1.547247 0.000000 14 C 3.080665 2.626762 1.564034 0.000000 15 C 2.460221 2.834114 2.396592 1.495348 0.000000 16 H 1.102974 2.203600 3.555405 4.031429 3.423008 17 H 2.177815 1.105833 2.173575 3.011504 3.415996 18 H 3.550164 2.172257 1.104517 2.180956 3.363962 19 H 3.485107 2.967250 2.197832 1.105059 2.180464 20 H 5.783463 6.384353 6.214798 4.860396 4.350181 21 H 5.022134 4.942769 4.844180 3.871934 4.203843 22 H 5.478068 5.835777 6.363944 5.709443 5.561227 23 H 3.248808 3.480955 4.255159 4.017923 3.920759 24 H 4.077510 3.563572 2.208942 1.101119 2.178361 25 H 3.022640 2.174889 1.105896 2.183987 2.716217 26 H 2.180321 1.104770 2.170458 3.545306 3.754194 27 H 1.105643 2.207109 3.039825 3.584048 2.773922 28 H 3.456069 4.358495 5.270897 4.925743 4.271016 29 H 2.930583 3.417668 2.882330 2.209552 1.079739 30 H 4.014343 4.783696 4.534279 3.274152 2.237149 16 17 18 19 20 16 H 0.000000 17 H 2.410515 0.000000 18 H 4.331178 2.396147 0.000000 19 H 4.236771 2.939298 2.458843 0.000000 20 H 6.098352 6.281499 6.788827 4.385461 0.000000 21 H 5.251371 4.396185 4.995069 2.868793 3.081462 22 H 5.192182 5.152468 6.669179 4.892541 3.816941 23 H 2.985660 2.800729 4.631620 3.419666 4.459664 24 H 5.079679 3.999033 2.567619 1.773511 5.229625 25 H 4.025819 3.062174 1.771354 3.088916 6.892232 26 H 2.607176 1.773651 2.568017 3.978273 7.471818 27 H 1.775367 3.080106 4.035923 4.233090 6.431817 28 H 2.954211 4.003022 5.909605 4.569727 4.267356 29 H 3.944977 4.207679 3.898047 3.108809 4.971303 30 H 4.616429 5.083907 5.373336 3.375320 2.485972 21 22 23 24 25 21 H 0.000000 22 H 2.569581 0.000000 23 H 2.728180 2.414422 0.000000 24 H 4.456902 6.547274 5.042487 0.000000 25 H 5.842037 7.358902 5.231770 2.462376 0.000000 26 H 5.997537 6.770876 4.368646 4.347653 2.394899 27 H 6.005322 6.483195 4.324589 4.418285 3.025315 28 H 3.789541 2.632844 1.769592 5.942646 6.059663 29 H 5.225815 6.547374 4.925136 2.508928 2.774884 30 H 3.889189 4.935107 4.258721 3.676245 4.939291 26 27 28 29 30 26 H 0.000000 27 H 2.431993 0.000000 28 H 5.171046 4.301457 0.000000 29 H 4.136172 2.824522 5.078829 0.000000 30 H 5.780899 4.377489 4.038129 2.590428 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093212 -0.824906 -0.921379 2 6 0 0.542310 0.423634 -0.610160 3 6 0 1.302175 1.521815 0.064349 4 6 0 2.737927 1.086764 0.409504 5 6 0 2.746741 -0.364228 0.914902 6 6 0 2.320064 -1.315908 -0.214939 7 1 0 3.376761 1.169204 -0.491121 8 1 0 3.743448 -0.640364 1.298703 9 1 0 2.148004 -2.335012 0.183047 10 6 0 -0.823838 0.359118 -0.875981 11 6 0 -1.952107 1.302454 -0.710084 12 6 0 -2.575820 0.906177 0.667534 13 6 0 -2.723288 -0.612452 0.924418 14 6 0 -1.481448 -1.477821 0.530500 15 6 0 -1.184571 -1.029840 -0.864936 16 1 0 -1.636069 2.359098 -0.696922 17 1 0 -1.951115 1.345468 1.467305 18 1 0 -2.935107 -0.774311 1.996282 19 1 0 -0.652810 -1.281273 1.234691 20 1 0 3.147731 -1.414680 -0.949424 21 1 0 2.044900 -0.462618 1.765857 22 1 0 3.175209 1.764708 1.162395 23 1 0 0.767577 1.819818 0.990035 24 1 0 -1.715827 -2.551420 0.600608 25 1 0 -3.603558 -0.987295 0.369781 26 1 0 -3.571839 1.377412 0.747534 27 1 0 -2.701537 1.199294 -1.516409 28 1 0 1.315222 2.421569 -0.581409 29 1 0 -1.772310 -1.464144 -1.659782 30 1 0 0.813183 -1.394296 -1.803545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7233003 0.6663194 0.5889212 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2876219783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007527 0.001302 0.001484 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.884388220086E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001739103 -0.005831246 0.002655280 2 6 0.000549667 0.004410027 -0.001738380 3 6 0.001262050 0.000137532 -0.000003560 4 6 0.000535547 0.000064967 0.000532684 5 6 0.000022704 0.000133766 -0.000267060 6 6 0.000533718 0.000113293 0.000097785 7 1 -0.000298529 0.000248834 -0.000289995 8 1 -0.000341695 0.000098158 0.000448590 9 1 0.000451252 0.000022909 -0.000333342 10 6 -0.000346738 0.003146703 -0.000649047 11 6 -0.000236890 0.000001623 0.000036854 12 6 0.000507015 0.000416225 0.000086551 13 6 0.000212503 -0.000272212 -0.000281628 14 6 0.000064495 0.000210777 0.000323770 15 6 0.001019416 -0.000644044 -0.001538626 16 1 0.000080454 0.000092788 0.000252627 17 1 -0.000319579 -0.000239684 0.000010234 18 1 0.000255648 0.000019784 0.000000178 19 1 -0.000405313 -0.000348804 0.000066605 20 1 0.000060449 -0.000559652 0.000017919 21 1 -0.000403606 -0.000292459 -0.000484071 22 1 0.000471104 0.000042284 -0.000238665 23 1 0.000052873 0.000251340 0.000119347 24 1 0.000170156 -0.000063912 0.000032785 25 1 -0.000163532 -0.000039758 0.000163808 26 1 -0.000112851 0.000212198 -0.000416918 27 1 0.000028682 -0.000253678 -0.000013504 28 1 -0.000189348 -0.000136367 0.000205121 29 1 -0.000560078 -0.000722804 0.000424905 30 1 -0.001160472 -0.000218588 0.000779753 ------------------------------------------------------------------- Cartesian Forces: Max 0.005831246 RMS 0.001003780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006642205 RMS 0.000627072 Search for a saddle point. Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04126 0.00111 0.00117 0.00309 0.00480 Eigenvalues --- 0.00961 0.01246 0.01467 0.01689 0.02031 Eigenvalues --- 0.02446 0.02825 0.02968 0.03056 0.03068 Eigenvalues --- 0.03123 0.03133 0.03325 0.03375 0.03402 Eigenvalues --- 0.03450 0.03945 0.03977 0.04480 0.04482 Eigenvalues --- 0.04769 0.05823 0.05908 0.06117 0.06635 Eigenvalues --- 0.06661 0.06769 0.06857 0.07071 0.07168 Eigenvalues --- 0.07269 0.07306 0.07462 0.07593 0.07875 Eigenvalues --- 0.08656 0.09017 0.09492 0.09535 0.09758 Eigenvalues --- 0.12209 0.12636 0.13039 0.13958 0.14889 Eigenvalues --- 0.16096 0.16355 0.24020 0.24386 0.24447 Eigenvalues --- 0.24546 0.25138 0.25313 0.25390 0.25405 Eigenvalues --- 0.25433 0.25437 0.25454 0.25554 0.25602 Eigenvalues --- 0.26121 0.26313 0.26851 0.27170 0.27439 Eigenvalues --- 0.27933 0.30455 0.31362 0.34315 0.34487 Eigenvalues --- 0.34804 0.35590 0.36171 0.38056 0.41121 Eigenvalues --- 0.43492 0.44198 0.48131 0.75259 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D14 D16 1 0.36442 0.27389 0.25401 -0.22269 -0.20158 D54 D15 D8 A32 D18 1 0.19698 -0.19125 -0.19072 -0.17209 -0.16819 RFO step: Lambda0=2.987769501D-05 Lambda=-7.41966263D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03754154 RMS(Int)= 0.00080912 Iteration 2 RMS(Cart)= 0.00101835 RMS(Int)= 0.00013098 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00013098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64508 0.00664 0.00000 0.00499 0.00504 2.65012 R2 2.83163 -0.00034 0.00000 -0.00218 -0.00229 2.82934 R3 2.05350 0.00047 0.00000 -0.00123 -0.00123 2.05227 R4 2.82725 -0.00114 0.00000 -0.00348 -0.00332 2.82392 R5 2.63289 -0.00008 0.00000 0.00191 0.00191 2.63480 R6 2.90906 -0.00012 0.00000 -0.00164 -0.00154 2.90752 R7 2.09708 0.00000 0.00000 -0.00099 -0.00099 2.09609 R8 2.09302 0.00002 0.00000 0.00164 0.00164 2.09466 R9 2.90359 0.00064 0.00000 -0.00084 -0.00088 2.90272 R10 2.09242 -0.00002 0.00000 -0.00021 -0.00021 2.09222 R11 2.08528 0.00001 0.00000 0.00162 0.00162 2.08690 R12 2.90569 0.00084 0.00000 0.00191 0.00175 2.90744 R13 2.08469 0.00007 0.00000 0.00204 0.00204 2.08673 R14 2.09273 0.00008 0.00000 -0.00042 -0.00042 2.09231 R15 2.09288 0.00020 0.00000 0.00326 0.00326 2.09614 R16 2.09943 0.00004 0.00000 -0.00155 -0.00155 2.09788 R17 2.79679 -0.00012 0.00000 0.00174 0.00173 2.79852 R18 2.71191 0.00131 0.00000 -0.00070 -0.00063 2.71128 R19 2.95420 0.00046 0.00000 0.00164 0.00156 2.95575 R20 2.08432 0.00003 0.00000 -0.00136 -0.00136 2.08296 R21 2.08936 0.00000 0.00000 0.00005 0.00005 2.08941 R22 2.92387 0.00057 0.00000 -0.00002 -0.00009 2.92378 R23 2.08972 0.00010 0.00000 0.00108 0.00108 2.09080 R24 2.08771 0.00003 0.00000 -0.00171 -0.00171 2.08600 R25 2.95560 0.00026 0.00000 0.00213 0.00214 2.95774 R26 2.08723 0.00007 0.00000 -0.00102 -0.00102 2.08621 R27 2.08984 -0.00003 0.00000 0.00016 0.00016 2.09000 R28 2.82580 -0.00033 0.00000 -0.00052 -0.00044 2.82536 R29 2.08826 0.00023 0.00000 -0.00005 -0.00005 2.08821 R30 2.08081 0.00012 0.00000 0.00045 0.00045 2.08126 R31 2.04041 0.00025 0.00000 -0.00032 -0.00032 2.04009 A1 2.10564 -0.00132 0.00000 -0.00169 -0.00228 2.10336 A2 2.14893 0.00134 0.00000 0.00116 0.00137 2.15031 A3 2.00647 -0.00008 0.00000 0.00438 0.00457 2.01105 A4 2.15927 0.00037 0.00000 0.00059 0.00037 2.15963 A5 1.87779 0.00206 0.00000 0.00876 0.00886 1.88665 A6 2.23701 -0.00246 0.00000 -0.00784 -0.00777 2.22923 A7 1.94694 -0.00014 0.00000 0.00051 0.00035 1.94729 A8 1.90552 -0.00007 0.00000 0.00535 0.00535 1.91087 A9 1.91709 0.00015 0.00000 -0.00490 -0.00484 1.91225 A10 1.91576 0.00011 0.00000 0.00427 0.00429 1.92005 A11 1.92764 -0.00002 0.00000 -0.00511 -0.00507 1.92257 A12 1.84821 -0.00001 0.00000 0.00000 -0.00001 1.84820 A13 1.92408 0.00058 0.00000 0.01203 0.01171 1.93578 A14 1.91207 0.00002 0.00000 0.00052 0.00055 1.91262 A15 1.92724 -0.00045 0.00000 -0.00596 -0.00581 1.92143 A16 1.91191 -0.00018 0.00000 -0.00045 -0.00043 1.91149 A17 1.93208 -0.00008 0.00000 -0.00690 -0.00675 1.92533 A18 1.85520 0.00009 0.00000 0.00032 0.00027 1.85547 A19 1.91898 0.00056 0.00000 0.01704 0.01637 1.93535 A20 1.93478 -0.00007 0.00000 -0.00925 -0.00897 1.92580 A21 1.91030 -0.00026 0.00000 0.00009 0.00016 1.91046 A22 1.92989 -0.00035 0.00000 -0.00816 -0.00788 1.92201 A23 1.91110 0.00005 0.00000 0.00039 0.00048 1.91158 A24 1.85774 0.00005 0.00000 -0.00065 -0.00077 1.85697 A25 1.95068 0.00029 0.00000 0.01187 0.01104 1.96172 A26 1.92169 0.00006 0.00000 -0.01244 -0.01212 1.90957 A27 1.90436 -0.00030 0.00000 0.00697 0.00708 1.91144 A28 1.92686 -0.00015 0.00000 -0.00912 -0.00885 1.91801 A29 1.91143 0.00006 0.00000 0.00301 0.00309 1.91452 A30 1.84575 0.00002 0.00000 -0.00074 -0.00082 1.84494 A31 2.34145 0.00042 0.00000 -0.00722 -0.00719 2.33426 A32 1.86484 -0.00048 0.00000 0.00611 0.00613 1.87096 A33 2.00911 -0.00003 0.00000 -0.00374 -0.00389 2.00522 A34 1.81457 0.00000 0.00000 -0.01053 -0.01088 1.80369 A35 1.97525 -0.00009 0.00000 0.00602 0.00615 1.98140 A36 1.95575 0.00004 0.00000 -0.00111 -0.00106 1.95469 A37 1.92479 0.00012 0.00000 0.00462 0.00476 1.92955 A38 1.92685 -0.00005 0.00000 -0.00041 -0.00037 1.92648 A39 1.86743 -0.00001 0.00000 0.00133 0.00127 1.86871 A40 2.01876 0.00001 0.00000 -0.01094 -0.01135 2.00742 A41 1.88730 -0.00005 0.00000 -0.00054 -0.00049 1.88681 A42 1.89166 0.00009 0.00000 0.00637 0.00653 1.89819 A43 1.90040 -0.00004 0.00000 -0.00187 -0.00181 1.89859 A44 1.89727 0.00001 0.00000 0.00726 0.00742 1.90469 A45 1.86240 -0.00002 0.00000 0.00048 0.00042 1.86282 A46 2.01039 -0.00003 0.00000 -0.00692 -0.00720 2.00318 A47 1.89994 -0.00002 0.00000 0.00403 0.00413 1.90407 A48 1.90210 0.00004 0.00000 -0.00023 -0.00018 1.90192 A49 1.89189 0.00008 0.00000 0.00422 0.00433 1.89622 A50 1.89458 -0.00006 0.00000 -0.00144 -0.00139 1.89318 A51 1.85916 -0.00001 0.00000 0.00090 0.00086 1.86001 A52 1.79970 0.00008 0.00000 -0.00102 -0.00112 1.79858 A53 1.91397 0.00015 0.00000 0.00411 0.00413 1.91810 A54 1.93309 0.00004 0.00000 -0.00233 -0.00229 1.93081 A55 1.97415 -0.00014 0.00000 0.00011 0.00013 1.97428 A56 1.97553 -0.00006 0.00000 -0.00035 -0.00031 1.97522 A57 1.86759 -0.00005 0.00000 -0.00041 -0.00042 1.86717 A58 1.92521 0.00013 0.00000 0.00419 0.00409 1.92930 A59 2.11819 0.00003 0.00000 0.00464 0.00461 2.12280 A60 2.04698 0.00000 0.00000 0.00177 0.00171 2.04869 D1 0.35583 0.00008 0.00000 0.04008 0.03998 0.39580 D2 -2.65145 0.00051 0.00000 0.02958 0.02943 -2.62201 D3 -2.54983 0.00043 0.00000 0.01930 0.01929 -2.53054 D4 0.72609 0.00086 0.00000 0.00881 0.00874 0.73483 D5 0.09708 -0.00016 0.00000 -0.06791 -0.06792 0.02916 D6 2.24528 -0.00010 0.00000 -0.08024 -0.08030 2.16499 D7 -2.01948 -0.00022 0.00000 -0.08411 -0.08406 -2.10354 D8 3.02102 -0.00028 0.00000 -0.04909 -0.04913 2.97188 D9 -1.11397 -0.00022 0.00000 -0.06141 -0.06151 -1.17547 D10 0.90446 -0.00034 0.00000 -0.06528 -0.06527 0.83919 D11 -0.03304 -0.00010 0.00000 -0.00826 -0.00825 -0.04130 D12 -2.15340 -0.00009 0.00000 -0.01758 -0.01753 -2.17094 D13 2.11032 -0.00012 0.00000 -0.01787 -0.01784 2.09248 D14 2.94545 -0.00020 0.00000 0.00599 0.00592 2.95137 D15 0.82509 -0.00019 0.00000 -0.00333 -0.00335 0.82173 D16 -1.19438 -0.00021 0.00000 -0.00362 -0.00366 -1.19803 D17 3.09018 0.00025 0.00000 -0.01266 -0.01273 3.07744 D18 0.37098 0.00058 0.00000 0.00171 0.00172 0.37271 D19 0.09075 0.00039 0.00000 -0.02472 -0.02473 0.06602 D20 -2.62844 0.00072 0.00000 -0.01035 -0.01027 -2.63871 D21 -0.69713 0.00016 0.00000 0.00783 0.00791 -0.68922 D22 1.40810 0.00032 0.00000 0.01520 0.01521 1.42331 D23 -2.83755 0.00018 0.00000 0.01241 0.01248 -2.82508 D24 1.41728 0.00005 0.00000 0.01781 0.01784 1.43512 D25 -2.76068 0.00020 0.00000 0.02517 0.02514 -2.73554 D26 -0.72314 0.00006 0.00000 0.02239 0.02240 -0.70074 D27 -2.83445 0.00009 0.00000 0.01735 0.01740 -2.81705 D28 -0.72922 0.00024 0.00000 0.02472 0.02469 -0.70453 D29 1.30831 0.00010 0.00000 0.02193 0.02196 1.33027 D30 1.14200 0.00021 0.00000 -0.03896 -0.03904 1.10296 D31 -3.00191 0.00011 0.00000 -0.04386 -0.04396 -3.04587 D32 -0.95790 -0.00003 0.00000 -0.05008 -0.05007 -1.00797 D33 -0.96332 -0.00006 0.00000 -0.04690 -0.04692 -1.01023 D34 1.17596 -0.00017 0.00000 -0.05181 -0.05183 1.12412 D35 -3.06323 -0.00030 0.00000 -0.05803 -0.05794 -3.12117 D36 -3.00361 -0.00002 0.00000 -0.04296 -0.04303 -3.04663 D37 -0.86433 -0.00013 0.00000 -0.04787 -0.04795 -0.91228 D38 1.17967 -0.00026 0.00000 -0.05408 -0.05405 1.12562 D39 -0.81975 0.00044 0.00000 0.06759 0.06769 -0.75206 D40 -2.96502 0.00026 0.00000 0.08179 0.08190 -2.88311 D41 1.29271 0.00028 0.00000 0.08618 0.08618 1.37889 D42 -2.96191 0.00038 0.00000 0.07318 0.07328 -2.88862 D43 1.17601 0.00020 0.00000 0.08739 0.08750 1.26351 D44 -0.84945 0.00023 0.00000 0.09178 0.09177 -0.75767 D45 1.27967 0.00049 0.00000 0.07854 0.07854 1.35821 D46 -0.86559 0.00031 0.00000 0.09274 0.09275 -0.77284 D47 -2.89105 0.00034 0.00000 0.09713 0.09703 -2.79402 D48 -1.66672 0.00023 0.00000 0.03810 0.03806 -1.62866 D49 0.42194 0.00033 0.00000 0.04019 0.04013 0.46207 D50 2.53549 0.00028 0.00000 0.04551 0.04553 2.58102 D51 1.02670 -0.00018 0.00000 0.02446 0.02442 1.05113 D52 3.11536 -0.00008 0.00000 0.02655 0.02650 -3.14133 D53 -1.05427 -0.00014 0.00000 0.03187 0.03190 -1.02238 D54 1.49264 0.00002 0.00000 -0.01004 -0.01005 1.48259 D55 -2.29585 0.00027 0.00000 0.00609 0.00608 -2.28978 D56 -1.31812 0.00012 0.00000 0.00275 0.00281 -1.31531 D57 1.17657 0.00037 0.00000 0.01888 0.01894 1.19550 D58 -0.75188 -0.00010 0.00000 -0.04673 -0.04668 -0.79856 D59 1.38373 -0.00019 0.00000 -0.05716 -0.05716 1.32657 D60 -2.88678 -0.00019 0.00000 -0.05357 -0.05352 -2.94030 D61 -2.87448 -0.00006 0.00000 -0.05008 -0.05003 -2.92451 D62 -0.73887 -0.00014 0.00000 -0.06051 -0.06051 -0.79938 D63 1.27380 -0.00015 0.00000 -0.05692 -0.05687 1.21693 D64 1.34871 -0.00009 0.00000 -0.05432 -0.05432 1.29438 D65 -2.79887 -0.00017 0.00000 -0.06475 -0.06481 -2.86368 D66 -0.78620 -0.00018 0.00000 -0.06116 -0.06116 -0.84736 D67 0.77483 -0.00002 0.00000 0.04475 0.04471 0.81954 D68 2.90325 0.00004 0.00000 0.04854 0.04850 2.95176 D69 -1.35878 0.00004 0.00000 0.05169 0.05169 -1.30709 D70 -1.35380 0.00007 0.00000 0.05461 0.05461 -1.29919 D71 0.77462 0.00013 0.00000 0.05840 0.05840 0.83302 D72 2.79577 0.00013 0.00000 0.06155 0.06159 2.85737 D73 2.90675 0.00011 0.00000 0.05110 0.05105 2.95780 D74 -1.24801 0.00018 0.00000 0.05489 0.05484 -1.19317 D75 0.77314 0.00018 0.00000 0.05804 0.05803 0.83117 D76 -0.87568 -0.00002 0.00000 -0.01345 -0.01341 -0.88909 D77 1.23173 -0.00006 0.00000 -0.01190 -0.01189 1.21984 D78 -2.99414 -0.00001 0.00000 -0.01127 -0.01125 -3.00538 D79 -3.00843 -0.00003 0.00000 -0.01716 -0.01712 -3.02555 D80 -0.90103 -0.00007 0.00000 -0.01560 -0.01559 -0.91662 D81 1.15629 -0.00002 0.00000 -0.01497 -0.01495 1.14134 D82 1.26196 -0.00002 0.00000 -0.01968 -0.01968 1.24228 D83 -2.91382 -0.00007 0.00000 -0.01813 -0.01816 -2.93197 D84 -0.85650 -0.00002 0.00000 -0.01750 -0.01752 -0.87401 D85 1.10193 -0.00012 0.00000 -0.00901 -0.00905 1.09288 D86 -1.42207 -0.00037 0.00000 -0.02554 -0.02555 -1.44763 D87 -0.96390 -0.00027 0.00000 -0.01336 -0.01336 -0.97726 D88 2.79528 -0.00052 0.00000 -0.02989 -0.02986 2.76541 D89 -3.09181 -0.00005 0.00000 -0.01263 -0.01266 -3.10447 D90 0.66737 -0.00030 0.00000 -0.02916 -0.02916 0.63821 Item Value Threshold Converged? Maximum Force 0.006642 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.167072 0.001800 NO RMS Displacement 0.037529 0.001200 NO Predicted change in Energy=-4.270189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071736 -0.926573 0.902601 2 6 0 -0.632080 0.356355 0.545569 3 6 0 -1.448593 1.321737 -0.250949 4 6 0 -2.795382 0.709535 -0.673613 5 6 0 -2.625665 -0.762586 -1.077979 6 6 0 -2.148000 -1.607741 0.115622 7 1 0 -3.515428 0.782386 0.164252 8 1 0 -3.575757 -1.164400 -1.471975 9 1 0 -1.777596 -2.590307 -0.241807 10 6 0 0.706788 0.474171 0.916457 11 6 0 1.726256 1.535121 0.748585 12 6 0 2.454688 1.129645 -0.574834 13 6 0 2.831367 -0.367157 -0.682180 14 6 0 1.685187 -1.361140 -0.297445 15 6 0 1.232782 -0.855421 1.034826 16 1 0 1.297903 2.546884 0.660214 17 1 0 1.796479 1.393122 -1.424231 18 1 0 3.155501 -0.584841 -1.714804 19 1 0 0.890343 -1.333790 -1.064634 20 1 0 -3.007134 -1.834433 0.781156 21 1 0 -1.889586 -0.836349 -1.901778 22 1 0 -3.230217 1.288476 -1.507465 23 1 0 -0.877269 1.637857 -1.147606 24 1 0 2.063465 -2.394917 -0.262916 25 1 0 3.701818 -0.566568 -0.029693 26 1 0 3.367952 1.740888 -0.678976 27 1 0 2.442362 1.558290 1.590703 28 1 0 -1.617114 2.242979 0.341983 29 1 0 1.796658 -1.166091 1.901427 30 1 0 -0.815916 -1.402108 1.844859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402380 0.000000 3 C 2.554916 1.494355 0.000000 4 C 2.851711 2.508190 1.538595 0.000000 5 C 2.522753 2.803983 2.532564 1.536053 0.000000 6 C 1.497221 2.518043 3.034037 2.532146 1.538549 7 H 3.072024 2.939490 2.176028 1.107154 2.172960 8 H 3.459089 3.879229 3.492364 2.181284 1.104248 9 H 2.139140 3.258064 3.925865 3.480130 2.181506 10 C 2.263940 1.394276 2.593622 3.853429 4.075854 11 C 3.729935 2.644325 3.335306 4.811387 5.249286 12 C 4.341257 3.373636 3.921404 5.267778 5.444601 13 C 4.249551 3.745170 4.621296 5.728843 5.485637 14 C 3.038023 3.005027 4.125599 4.950222 4.421645 15 C 2.309404 2.277165 3.685513 4.646929 4.400019 16 H 4.211750 2.921711 3.142362 4.680803 5.419251 17 H 4.361397 3.294374 3.451403 4.702756 4.931767 18 H 4.983685 4.510090 5.193803 6.178389 5.818850 19 H 2.808130 2.786955 3.631051 4.232334 3.562129 20 H 2.141197 3.239742 3.668201 2.938191 2.179623 21 H 2.922594 2.998895 2.752643 2.172238 1.107203 22 H 3.920956 3.440075 2.180395 1.104338 2.181009 23 H 3.288991 2.137571 1.109205 2.183027 2.970499 24 H 3.652938 3.935621 5.113533 5.780545 5.031578 25 H 4.877047 4.468264 5.490117 6.652569 6.416725 26 H 5.415493 4.406439 4.853659 6.249033 6.507690 27 H 4.358544 3.462534 4.311284 5.769009 6.180066 28 H 3.264626 2.138010 1.108447 2.184308 3.473743 29 H 3.046753 3.170956 4.621003 5.588885 5.347580 30 H 1.086015 2.194115 3.494571 3.836668 3.496736 6 7 8 9 10 6 C 0.000000 7 H 2.754076 0.000000 8 H 2.180712 2.543788 0.000000 9 H 1.109230 3.815757 2.603825 0.000000 10 C 3.622914 4.299758 5.170079 4.111541 0.000000 11 C 5.028725 5.327598 6.350562 5.502455 1.480915 12 C 5.399514 6.025705 6.514121 5.644571 2.389299 13 C 5.193229 6.505359 6.504660 5.136036 2.788782 14 C 3.863257 5.643958 5.394048 3.674890 2.408151 15 C 3.583379 5.097627 5.431534 3.701620 1.434746 16 H 5.425102 5.150493 6.486325 6.055003 2.170533 17 H 5.189917 5.577870 5.950136 5.480862 2.740569 18 H 5.702973 7.064096 6.760524 5.525130 3.747164 19 H 3.271022 5.039760 4.487836 3.061663 2.688333 20 H 1.110151 2.736179 2.418445 1.769057 4.375063 21 H 2.175253 3.087418 1.770740 2.417522 4.049824 22 H 3.491945 1.769777 2.477349 4.330930 4.694518 23 H 3.707345 3.068010 3.903806 4.416835 2.850221 24 H 4.301090 6.434422 5.897188 3.846086 3.385729 25 H 5.943528 7.344789 7.443163 5.845040 3.308858 26 H 6.501571 7.000763 7.568662 6.739958 3.351384 27 H 5.768105 6.175115 7.280851 6.194916 2.154562 28 H 3.893728 2.401774 4.328621 4.871059 2.976444 29 H 4.352526 5.918834 6.343713 4.404218 2.201918 30 H 2.192486 3.857956 4.321414 2.586662 2.588626 11 12 13 14 15 11 C 0.000000 12 C 1.564117 0.000000 13 C 2.624312 1.547199 0.000000 14 C 3.079641 2.621657 1.565168 0.000000 15 C 2.457670 2.832763 2.396244 1.495115 0.000000 16 H 1.102252 2.207275 3.556004 4.042245 3.423485 17 H 2.178583 1.106406 2.172605 2.977917 3.379447 18 H 3.550389 2.174887 1.103976 2.184804 3.366085 19 H 3.495305 2.958984 2.201868 1.105035 2.180328 20 H 5.810329 6.360500 6.195348 4.837898 4.358864 21 H 5.071746 4.949609 4.898464 3.953263 4.286395 22 H 5.451350 5.763087 6.337587 5.713651 5.565779 23 H 3.222489 3.418814 4.241542 4.035212 3.928328 24 H 4.072106 3.559900 2.208454 1.101355 2.178123 25 H 2.987584 2.174776 1.105979 2.183995 2.704215 26 H 2.185277 1.103864 2.175267 3.549626 3.773181 27 H 1.105671 2.207586 3.004108 3.558298 2.756462 28 H 3.441585 4.319680 5.258393 4.929881 4.266382 29 H 2.937779 3.440244 2.895504 2.210319 1.079570 30 H 4.036307 4.791821 4.556284 3.293428 2.269842 16 17 18 19 20 16 H 0.000000 17 H 2.434061 0.000000 18 H 4.347307 2.417377 0.000000 19 H 4.266243 2.895936 2.472769 0.000000 20 H 6.143606 6.193185 6.765306 4.341418 0.000000 21 H 5.307556 4.334244 5.054811 2.945550 3.072982 22 H 5.175547 5.028474 6.658055 4.904222 3.878158 23 H 2.970844 2.699138 4.639541 3.458616 4.507021 24 H 5.085239 3.971043 2.564546 1.773403 5.207226 25 H 3.993540 3.068459 1.771552 3.092591 6.875681 26 H 2.593870 1.773661 2.554817 3.967483 7.453632 27 H 1.775645 3.087761 4.003492 4.221812 6.470157 28 H 2.948041 3.936291 5.916485 4.589029 4.330163 29 H 3.946587 4.196376 3.906589 3.105969 4.977761 30 H 4.633158 5.032383 5.395488 3.373595 2.473823 21 22 23 24 25 21 H 0.000000 22 H 2.543159 0.000000 23 H 2.777636 2.405811 0.000000 24 H 4.554297 6.568056 5.068912 0.000000 25 H 5.902650 7.326534 5.203582 2.466060 0.000000 26 H 5.981564 6.665351 4.272252 4.356567 2.420204 27 H 6.057845 6.469126 4.304023 4.382615 2.954138 28 H 3.819812 2.633180 1.769864 5.951693 6.026834 29 H 5.306740 6.550948 4.930377 2.503114 2.778180 30 H 3.938292 4.930129 4.266146 3.703948 4.962056 26 27 28 29 30 26 H 0.000000 27 H 2.457946 0.000000 28 H 5.113251 4.302028 0.000000 29 H 4.192609 2.817044 5.070253 0.000000 30 H 5.809727 4.409641 4.023334 2.623823 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096600 -0.837856 -0.922914 2 6 0 0.537974 0.412017 -0.618899 3 6 0 1.292622 1.519871 0.041603 4 6 0 2.728697 1.094620 0.393919 5 6 0 2.761291 -0.352020 0.909311 6 6 0 2.299320 -1.333563 -0.181693 7 1 0 3.372304 1.182511 -0.502651 8 1 0 3.777868 -0.614902 1.251112 9 1 0 2.072772 -2.320899 0.270229 10 6 0 -0.828985 0.352208 -0.886954 11 6 0 -1.949924 1.303480 -0.708952 12 6 0 -2.527720 0.922154 0.693619 13 6 0 -2.718935 -0.594545 0.932127 14 6 0 -1.496098 -1.482000 0.523660 15 6 0 -1.204019 -1.032575 -0.872075 16 1 0 -1.636835 2.360222 -0.724249 17 1 0 -1.844393 1.320997 1.467003 18 1 0 -2.939322 -0.767244 2.000007 19 1 0 -0.655971 -1.308293 1.220162 20 1 0 3.128108 -1.513929 -0.897944 21 1 0 2.100883 -0.443664 1.793257 22 1 0 3.152946 1.780143 1.148660 23 1 0 0.755387 1.838372 0.958266 24 1 0 -1.753097 -2.550898 0.589920 25 1 0 -3.605574 -0.938356 0.367454 26 1 0 -3.495817 1.434696 0.830021 27 1 0 -2.723403 1.182826 -1.489772 28 1 0 1.309143 2.406098 -0.623966 29 1 0 -1.789674 -1.469053 -1.667037 30 1 0 0.829735 -1.409377 -1.806982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7121877 0.6692983 0.5906948 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3115478024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003748 -0.001559 0.001709 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880553568405E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031592 -0.001630046 0.000392289 2 6 0.000610195 0.001001884 -0.000046995 3 6 0.000420586 0.000011187 0.000005844 4 6 0.000058812 -0.000019853 0.000224383 5 6 0.000139689 0.000015131 -0.000098188 6 6 0.000128871 0.000196530 0.000106690 7 1 -0.000089045 0.000035520 -0.000083399 8 1 -0.000078009 -0.000015705 0.000123750 9 1 0.000051882 -0.000061932 -0.000056258 10 6 -0.000957701 0.001563931 -0.000194538 11 6 0.000043039 -0.000149062 -0.000012681 12 6 0.000001106 0.000118367 0.000033117 13 6 -0.000019846 -0.000120267 0.000046404 14 6 0.000087458 0.000198139 0.000123329 15 6 0.000067198 -0.000760280 -0.000693348 16 1 -0.000044662 -0.000010795 0.000042048 17 1 -0.000019375 0.000024063 -0.000007181 18 1 -0.000016098 0.000031579 -0.000035545 19 1 -0.000096338 -0.000106098 -0.000030740 20 1 0.000014667 -0.000058582 0.000035420 21 1 -0.000112508 -0.000040262 -0.000130709 22 1 0.000126473 0.000035650 -0.000050258 23 1 0.000015650 -0.000039190 -0.000002891 24 1 0.000028919 -0.000032035 0.000065475 25 1 0.000002161 -0.000041337 -0.000026449 26 1 0.000020733 -0.000002852 -0.000031053 27 1 0.000034148 0.000011680 -0.000031481 28 1 0.000013835 0.000029892 -0.000019977 29 1 -0.000248250 -0.000129714 0.000201238 30 1 -0.000215182 -0.000055541 0.000151704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630046 RMS 0.000323857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457227 RMS 0.000196911 Search for a saddle point. Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03965 -0.00009 0.00194 0.00328 0.00472 Eigenvalues --- 0.00956 0.01273 0.01470 0.01695 0.02026 Eigenvalues --- 0.02432 0.02829 0.02970 0.03057 0.03068 Eigenvalues --- 0.03124 0.03134 0.03326 0.03375 0.03402 Eigenvalues --- 0.03450 0.03941 0.03982 0.04480 0.04490 Eigenvalues --- 0.04774 0.05827 0.05908 0.06121 0.06640 Eigenvalues --- 0.06665 0.06770 0.06860 0.07086 0.07171 Eigenvalues --- 0.07271 0.07308 0.07502 0.07599 0.07909 Eigenvalues --- 0.08730 0.09033 0.09501 0.09538 0.09770 Eigenvalues --- 0.12233 0.12632 0.13150 0.14015 0.15010 Eigenvalues --- 0.16134 0.16442 0.24018 0.24389 0.24451 Eigenvalues --- 0.24550 0.25144 0.25314 0.25389 0.25405 Eigenvalues --- 0.25433 0.25438 0.25454 0.25553 0.25593 Eigenvalues --- 0.26125 0.26302 0.26857 0.27174 0.27443 Eigenvalues --- 0.27945 0.30443 0.31387 0.34327 0.34522 Eigenvalues --- 0.34826 0.35608 0.36227 0.38092 0.41140 Eigenvalues --- 0.43535 0.44182 0.48169 0.75158 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D8 D54 1 -0.36711 -0.27771 -0.24762 0.21937 -0.20069 D14 D9 D10 D16 A32 1 0.19313 0.19180 0.18843 0.16871 0.16699 RFO step: Lambda0=1.318071714D-05 Lambda=-2.32178650D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12724368 RMS(Int)= 0.01463512 Iteration 2 RMS(Cart)= 0.02200785 RMS(Int)= 0.00162407 Iteration 3 RMS(Cart)= 0.00046138 RMS(Int)= 0.00157400 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00157400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65012 0.00146 0.00000 0.00223 0.00260 2.65272 R2 2.82934 -0.00023 0.00000 -0.00277 -0.00200 2.82733 R3 2.05227 0.00011 0.00000 0.00133 0.00133 2.05360 R4 2.82392 -0.00041 0.00000 -0.00222 -0.00293 2.82099 R5 2.63480 -0.00117 0.00000 -0.00015 -0.00015 2.63465 R6 2.90752 -0.00002 0.00000 -0.00355 -0.00490 2.90262 R7 2.09609 0.00000 0.00000 0.00342 0.00342 2.09952 R8 2.09466 0.00001 0.00000 -0.00419 -0.00419 2.09047 R9 2.90272 0.00019 0.00000 -0.00006 0.00041 2.90313 R10 2.09222 0.00000 0.00000 -0.00037 -0.00037 2.09185 R11 2.08690 0.00001 0.00000 -0.00006 -0.00006 2.08684 R12 2.90744 0.00018 0.00000 0.00347 0.00394 2.91138 R13 2.08673 0.00003 0.00000 0.00255 0.00255 2.08928 R14 2.09231 0.00003 0.00000 -0.00134 -0.00134 2.09097 R15 2.09614 0.00009 0.00000 0.00395 0.00395 2.10010 R16 2.09788 0.00002 0.00000 0.00074 0.00074 2.09862 R17 2.79852 -0.00013 0.00000 -0.00691 -0.00673 2.79180 R18 2.71128 0.00059 0.00000 0.01440 0.01450 2.72577 R19 2.95575 0.00005 0.00000 0.00082 0.00062 2.95637 R20 2.08296 0.00000 0.00000 0.00327 0.00327 2.08622 R21 2.08941 0.00000 0.00000 -0.00100 -0.00100 2.08842 R22 2.92378 0.00021 0.00000 0.00223 0.00206 2.92585 R23 2.09080 0.00002 0.00000 -0.00107 -0.00107 2.08973 R24 2.08600 0.00002 0.00000 0.00278 0.00278 2.08879 R25 2.95774 0.00002 0.00000 -0.00204 -0.00217 2.95557 R26 2.08621 0.00002 0.00000 0.00222 0.00222 2.08843 R27 2.09000 -0.00001 0.00000 -0.00019 -0.00019 2.08981 R28 2.82536 -0.00020 0.00000 -0.01193 -0.01168 2.81368 R29 2.08821 0.00009 0.00000 0.00292 0.00292 2.09113 R30 2.08126 0.00004 0.00000 0.00226 0.00226 2.08352 R31 2.04009 0.00007 0.00000 0.00011 0.00011 2.04020 A1 2.10336 -0.00040 0.00000 0.01240 0.00652 2.10989 A2 2.15031 0.00032 0.00000 -0.00400 -0.00105 2.14925 A3 2.01105 0.00005 0.00000 -0.01236 -0.00988 2.00116 A4 2.15963 0.00035 0.00000 0.00322 -0.00428 2.15535 A5 1.88665 -0.00009 0.00000 0.02686 0.03063 1.91728 A6 2.22923 -0.00027 0.00000 -0.03297 -0.02957 2.19967 A7 1.94729 -0.00018 0.00000 -0.01487 -0.02436 1.92292 A8 1.91087 0.00001 0.00000 -0.01450 -0.01204 1.89883 A9 1.91225 0.00010 0.00000 0.02087 0.02410 1.93636 A10 1.92005 0.00007 0.00000 -0.00546 -0.00401 1.91604 A11 1.92257 0.00005 0.00000 0.01256 0.01603 1.93860 A12 1.84820 -0.00002 0.00000 0.00231 0.00115 1.84936 A13 1.93578 0.00010 0.00000 -0.01061 -0.01706 1.91873 A14 1.91262 0.00003 0.00000 0.00546 0.00624 1.91887 A15 1.92143 -0.00011 0.00000 -0.00106 0.00201 1.92344 A16 1.91149 -0.00003 0.00000 0.00112 0.00292 1.91440 A17 1.92533 -0.00001 0.00000 0.00287 0.00492 1.93025 A18 1.85547 0.00002 0.00000 0.00289 0.00185 1.85732 A19 1.93535 0.00018 0.00000 0.01615 0.01129 1.94664 A20 1.92580 -0.00002 0.00000 -0.00700 -0.00572 1.92009 A21 1.91046 -0.00008 0.00000 0.00081 0.00234 1.91280 A22 1.92201 -0.00012 0.00000 -0.01280 -0.01018 1.91183 A23 1.91158 0.00001 0.00000 0.00527 0.00551 1.91709 A24 1.85697 0.00002 0.00000 -0.00313 -0.00387 1.85310 A25 1.96172 0.00005 0.00000 0.03081 0.02497 1.98669 A26 1.90957 0.00005 0.00000 -0.00750 -0.00584 1.90374 A27 1.91144 -0.00010 0.00000 -0.00785 -0.00592 1.90552 A28 1.91801 -0.00006 0.00000 -0.01051 -0.00854 1.90947 A29 1.91452 0.00005 0.00000 -0.00354 -0.00226 1.91226 A30 1.84494 0.00000 0.00000 -0.00364 -0.00448 1.84045 A31 2.33426 0.00077 0.00000 0.00462 0.00468 2.33894 A32 1.87096 -0.00093 0.00000 -0.00930 -0.00930 1.86166 A33 2.00522 0.00016 0.00000 0.00164 0.00155 2.00676 A34 1.80369 -0.00012 0.00000 0.00571 0.00513 1.80882 A35 1.98140 0.00003 0.00000 -0.01191 -0.01181 1.96959 A36 1.95469 0.00003 0.00000 0.01235 0.01249 1.96718 A37 1.92955 0.00004 0.00000 -0.00768 -0.00745 1.92210 A38 1.92648 0.00003 0.00000 0.00523 0.00519 1.93167 A39 1.86871 -0.00002 0.00000 -0.00329 -0.00332 1.86539 A40 2.00742 0.00009 0.00000 0.01851 0.01772 2.02514 A41 1.88681 -0.00004 0.00000 -0.00163 -0.00167 1.88514 A42 1.89819 -0.00001 0.00000 -0.00745 -0.00702 1.89118 A43 1.89859 -0.00005 0.00000 0.00429 0.00447 1.90306 A44 1.90469 -0.00001 0.00000 -0.01412 -0.01389 1.89081 A45 1.86282 0.00001 0.00000 -0.00068 -0.00080 1.86203 A46 2.00318 0.00002 0.00000 0.02072 0.01999 2.02317 A47 1.90407 -0.00004 0.00000 -0.00895 -0.00878 1.89528 A48 1.90192 0.00004 0.00000 -0.00337 -0.00312 1.89880 A49 1.89622 0.00000 0.00000 -0.00735 -0.00695 1.88927 A50 1.89318 -0.00001 0.00000 -0.00300 -0.00296 1.89022 A51 1.86001 0.00000 0.00000 0.00072 0.00057 1.86058 A52 1.79858 0.00001 0.00000 -0.00542 -0.00572 1.79286 A53 1.91810 0.00000 0.00000 0.00638 0.00635 1.92445 A54 1.93081 0.00007 0.00000 -0.00048 -0.00027 1.93053 A55 1.97428 0.00000 0.00000 0.00274 0.00293 1.97721 A56 1.97522 -0.00005 0.00000 0.00156 0.00155 1.97677 A57 1.86717 -0.00001 0.00000 -0.00437 -0.00441 1.86275 A58 1.92930 -0.00003 0.00000 0.00486 0.00461 1.93391 A59 2.12280 -0.00007 0.00000 -0.00829 -0.00908 2.11372 A60 2.04869 0.00011 0.00000 0.03208 0.03188 2.08057 D1 0.39580 -0.00011 0.00000 -0.09412 -0.09610 0.29971 D2 -2.62201 0.00002 0.00000 -0.06852 -0.07020 -2.69221 D3 -2.53054 0.00006 0.00000 -0.06992 -0.07081 -2.60135 D4 0.73483 0.00018 0.00000 -0.04433 -0.04491 0.68992 D5 0.02916 0.00007 0.00000 -0.13171 -0.13186 -0.10271 D6 2.16499 0.00007 0.00000 -0.12956 -0.12999 2.03499 D7 -2.10354 0.00005 0.00000 -0.14252 -0.14182 -2.24536 D8 2.97188 -0.00004 0.00000 -0.15337 -0.15428 2.81760 D9 -1.17547 -0.00004 0.00000 -0.15122 -0.15241 -1.32788 D10 0.83919 -0.00007 0.00000 -0.16418 -0.16424 0.67495 D11 -0.04130 0.00007 0.00000 0.25885 0.25746 0.21616 D12 -2.17094 0.00010 0.00000 0.28560 0.28587 -1.88507 D13 2.09248 0.00007 0.00000 0.27925 0.27782 2.37031 D14 2.95137 -0.00005 0.00000 0.23314 0.23207 -3.09974 D15 0.82173 -0.00002 0.00000 0.25989 0.26048 1.08221 D16 -1.19803 -0.00005 0.00000 0.25354 0.25243 -0.94560 D17 3.07744 0.00004 0.00000 0.02241 0.02192 3.09937 D18 0.37271 0.00014 0.00000 0.03166 0.03124 0.40395 D19 0.06602 0.00011 0.00000 0.04572 0.04614 0.11216 D20 -2.63871 0.00021 0.00000 0.05497 0.05545 -2.58326 D21 -0.68922 0.00002 0.00000 -0.19881 -0.19769 -0.88691 D22 1.42331 0.00007 0.00000 -0.20065 -0.20096 1.22235 D23 -2.82508 0.00004 0.00000 -0.19456 -0.19382 -3.01890 D24 1.43512 -0.00004 0.00000 -0.23096 -0.23119 1.20393 D25 -2.73554 0.00000 0.00000 -0.23280 -0.23446 -2.96999 D26 -0.70074 -0.00002 0.00000 -0.22671 -0.22732 -0.92806 D27 -2.81705 -0.00001 0.00000 -0.22399 -0.22268 -3.03974 D28 -0.70453 0.00004 0.00000 -0.22583 -0.22595 -0.93048 D29 1.33027 0.00001 0.00000 -0.21973 -0.21882 1.11145 D30 1.10296 0.00006 0.00000 -0.01036 -0.01303 1.08993 D31 -3.04587 0.00002 0.00000 -0.02042 -0.02224 -3.06811 D32 -1.00797 -0.00002 0.00000 -0.02782 -0.02888 -1.03686 D33 -1.01023 -0.00002 0.00000 -0.01110 -0.01178 -1.02201 D34 1.12412 -0.00006 0.00000 -0.02115 -0.02099 1.10314 D35 -3.12117 -0.00010 0.00000 -0.02855 -0.02763 3.13439 D36 -3.04663 -0.00001 0.00000 -0.01694 -0.01867 -3.06531 D37 -0.91228 -0.00006 0.00000 -0.02699 -0.02788 -0.94016 D38 1.12562 -0.00009 0.00000 -0.03440 -0.03452 1.09109 D39 -0.75206 0.00009 0.00000 0.17458 0.17469 -0.57737 D40 -2.88311 0.00003 0.00000 0.17055 0.17119 -2.71192 D41 1.37889 0.00004 0.00000 0.18301 0.18269 1.56158 D42 -2.88862 0.00008 0.00000 0.18128 0.18133 -2.70729 D43 1.26351 0.00002 0.00000 0.17726 0.17784 1.44135 D44 -0.75767 0.00002 0.00000 0.18971 0.18933 -0.56834 D45 1.35821 0.00012 0.00000 0.18941 0.18872 1.54693 D46 -0.77284 0.00006 0.00000 0.18539 0.18522 -0.58762 D47 -2.79402 0.00006 0.00000 0.19784 0.19672 -2.59730 D48 -1.62866 0.00019 0.00000 -0.01405 -0.01412 -1.64278 D49 0.46207 0.00019 0.00000 -0.02592 -0.02598 0.43608 D50 2.58102 0.00021 0.00000 -0.02972 -0.02972 2.55129 D51 1.05113 -0.00010 0.00000 -0.02572 -0.02586 1.02526 D52 -3.14133 -0.00011 0.00000 -0.03759 -0.03773 3.10413 D53 -1.02238 -0.00009 0.00000 -0.04138 -0.04147 -1.06385 D54 1.48259 0.00018 0.00000 -0.02247 -0.02226 1.46034 D55 -2.28978 0.00025 0.00000 0.03342 0.03311 -2.25667 D56 -1.31531 0.00002 0.00000 -0.01669 -0.01650 -1.33181 D57 1.19550 0.00009 0.00000 0.03920 0.03886 1.23436 D58 -0.79856 0.00006 0.00000 0.05960 0.05955 -0.73901 D59 1.32657 0.00003 0.00000 0.07639 0.07627 1.40284 D60 -2.94030 0.00001 0.00000 0.07082 0.07081 -2.86950 D61 -2.92451 0.00007 0.00000 0.07428 0.07430 -2.85021 D62 -0.79938 0.00004 0.00000 0.09107 0.09101 -0.70837 D63 1.21693 0.00002 0.00000 0.08549 0.08555 1.30248 D64 1.29438 0.00004 0.00000 0.07986 0.07982 1.37420 D65 -2.86368 0.00001 0.00000 0.09666 0.09653 -2.76714 D66 -0.84736 0.00000 0.00000 0.09108 0.09107 -0.75629 D67 0.81954 0.00000 0.00000 -0.06784 -0.06805 0.75149 D68 2.95176 -0.00002 0.00000 -0.06977 -0.06996 2.88180 D69 -1.30709 -0.00002 0.00000 -0.07571 -0.07577 -1.38285 D70 -1.29919 0.00002 0.00000 -0.08162 -0.08172 -1.38091 D71 0.83302 0.00000 0.00000 -0.08355 -0.08362 0.74940 D72 2.85737 0.00000 0.00000 -0.08949 -0.08943 2.76794 D73 2.95780 0.00005 0.00000 -0.07543 -0.07562 2.88218 D74 -1.19317 0.00002 0.00000 -0.07736 -0.07753 -1.27070 D75 0.83117 0.00002 0.00000 -0.08330 -0.08334 0.74783 D76 -0.88909 -0.00004 0.00000 0.03606 0.03595 -0.85314 D77 1.21984 -0.00004 0.00000 0.03933 0.03924 1.25908 D78 -3.00538 -0.00001 0.00000 0.03761 0.03757 -2.96781 D79 -3.02555 0.00001 0.00000 0.03894 0.03891 -2.98664 D80 -0.91662 0.00001 0.00000 0.04222 0.04220 -0.87442 D81 1.14134 0.00003 0.00000 0.04049 0.04053 1.18187 D82 1.24228 0.00001 0.00000 0.04360 0.04346 1.28574 D83 -2.93197 0.00002 0.00000 0.04687 0.04675 -2.88523 D84 -0.87401 0.00004 0.00000 0.04515 0.04508 -0.82894 D85 1.09288 -0.00011 0.00000 0.00220 0.00223 1.09511 D86 -1.44763 -0.00010 0.00000 -0.03538 -0.03576 -1.48339 D87 -0.97726 -0.00011 0.00000 -0.00347 -0.00330 -0.98057 D88 2.76541 -0.00011 0.00000 -0.04105 -0.04130 2.72412 D89 -3.10447 -0.00005 0.00000 -0.00096 -0.00087 -3.10533 D90 0.63821 -0.00004 0.00000 -0.03854 -0.03886 0.59935 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.674089 0.001800 NO RMS Displacement 0.140960 0.001200 NO Predicted change in Energy=-2.761928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077293 -0.969384 0.831632 2 6 0 -0.616775 0.308481 0.477338 3 6 0 -1.377346 1.243227 -0.403709 4 6 0 -2.816570 0.740750 -0.591989 5 6 0 -2.804429 -0.734046 -1.022056 6 6 0 -2.172629 -1.632871 0.057991 7 1 0 -3.380974 0.848665 0.354140 8 1 0 -3.834923 -1.075724 -1.231066 9 1 0 -1.774746 -2.555843 -0.416192 10 6 0 0.701129 0.471387 0.902041 11 6 0 1.694015 1.557820 0.773907 12 6 0 2.508335 1.164644 -0.502722 13 6 0 2.880407 -0.332260 -0.637062 14 6 0 1.749991 -1.352406 -0.279824 15 6 0 1.259785 -0.851890 1.033993 16 1 0 1.228926 2.549690 0.637312 17 1 0 1.923406 1.471925 -1.389465 18 1 0 3.202962 -0.523225 -1.676698 19 1 0 0.971330 -1.352474 -1.066086 20 1 0 -2.959408 -1.977473 0.761934 21 1 0 -2.246299 -0.839087 -1.971676 22 1 0 -3.341667 1.359480 -1.340951 23 1 0 -0.867364 1.301085 -1.389065 24 1 0 2.153109 -2.377519 -0.232327 25 1 0 3.753738 -0.541596 0.008260 26 1 0 3.441169 1.757428 -0.516844 27 1 0 2.359308 1.633708 1.653091 28 1 0 -1.365162 2.270755 0.005903 29 1 0 1.768961 -1.154935 1.936486 30 1 0 -0.838910 -1.445287 1.779074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403758 0.000000 3 C 2.551812 1.492804 0.000000 4 C 2.824241 2.483831 1.536001 0.000000 5 C 2.544513 2.849715 2.515656 1.536271 0.000000 6 C 1.496161 2.522970 3.019533 2.543857 1.540636 7 H 2.973255 2.819179 2.178196 1.106958 2.175154 8 H 3.445367 3.897581 3.478754 2.178310 1.105597 9 H 2.135500 3.216153 3.819818 3.461766 2.178591 10 C 2.289882 1.394196 2.573088 3.831304 4.176620 11 C 3.751032 2.643587 3.304393 4.783164 5.358557 12 C 4.380788 3.385240 3.887737 5.342497 5.665704 13 C 4.269236 3.725952 4.545886 5.797321 5.712006 14 C 3.061955 2.988882 4.066066 5.033113 4.655751 15 C 2.348763 2.275478 3.662098 4.668725 4.556211 16 H 4.211922 2.907787 3.095679 4.598857 5.459339 17 H 4.460656 3.360220 3.452389 4.861889 5.230079 18 H 4.981100 4.463407 5.071497 6.245718 6.046632 19 H 2.818678 2.768213 3.562680 4.353681 3.826323 20 H 2.136225 3.285499 3.772870 3.040105 2.180079 21 H 3.040081 3.157520 2.747659 2.173622 1.106491 22 H 3.907828 3.440321 2.179562 1.104309 2.184759 23 H 3.182859 2.128737 1.111016 2.179154 2.833492 24 H 3.681080 3.923070 5.059969 5.877982 5.282222 25 H 4.919329 4.477058 5.448241 6.721135 6.641396 26 H 5.447053 4.422076 4.847195 6.340235 6.743158 27 H 4.388748 3.463480 4.283164 5.712047 6.279081 28 H 3.356068 2.152406 1.106230 2.192026 3.486692 29 H 3.058806 3.156333 4.596406 5.569013 5.463151 30 H 1.086718 2.195350 3.504648 3.783098 3.495062 6 7 8 9 10 6 C 0.000000 7 H 2.775936 0.000000 8 H 2.176075 2.534210 0.000000 9 H 1.111322 3.842402 2.664413 0.000000 10 C 3.660438 4.135952 5.245900 4.126962 0.000000 11 C 5.063988 5.141461 6.443960 5.510976 1.477355 12 C 5.481963 5.959699 6.766584 5.674002 2.391643 13 C 5.263825 6.448407 6.782421 5.163676 2.786384 14 C 3.947116 5.619023 5.672096 3.727013 2.413117 15 C 3.652940 4.989061 5.580021 3.770261 1.442418 16 H 5.422177 4.921874 6.502079 6.016509 2.160555 17 H 5.339700 5.618279 6.298727 5.553963 2.783171 18 H 5.756513 7.025283 7.073589 5.522498 3.728044 19 H 3.350619 5.079823 4.817040 3.067799 2.696850 20 H 1.110543 2.886359 2.356210 1.768026 4.406367 21 H 2.180613 3.089566 1.768679 2.364137 4.320060 22 H 3.503977 1.770822 2.487086 4.317427 4.707858 23 H 3.522185 3.092197 3.805336 4.079916 2.897885 24 H 4.398954 6.432595 6.208758 3.936198 3.392831 25 H 6.026207 7.277126 7.707723 5.899278 3.338173 26 H 6.583258 6.937297 7.840815 6.769062 3.342897 27 H 5.809762 5.937542 7.350366 6.238964 2.159774 28 H 3.986604 2.491406 4.339209 4.862300 2.882767 29 H 4.392414 5.748049 6.437638 4.478337 2.203467 30 H 2.185433 3.708738 4.263052 2.632170 2.610468 11 12 13 14 15 11 C 0.000000 12 C 1.564443 0.000000 13 C 2.640219 1.548291 0.000000 14 C 3.095625 2.638240 1.564020 0.000000 15 C 2.462296 2.826089 2.385132 1.488936 0.000000 16 H 1.103981 2.203388 3.557676 4.042153 3.424771 17 H 2.177195 1.105838 2.176475 3.039445 3.422523 18 H 3.551497 2.170168 1.105148 2.179433 3.351388 19 H 3.518189 3.002607 2.206689 1.106581 2.178100 20 H 5.844038 6.431832 6.226343 4.863579 4.375219 21 H 5.367445 5.364635 5.321765 4.369919 4.618098 22 H 5.465351 5.912961 6.486266 5.865603 5.630620 23 H 3.362295 3.492788 4.156815 3.888699 3.877019 24 H 4.087807 3.570185 2.208134 1.102550 2.174658 25 H 3.039114 2.173335 1.105879 2.180690 2.714445 26 H 2.181382 1.105338 2.166957 3.547863 3.737924 27 H 1.105142 2.211280 3.062903 3.608920 2.787549 28 H 3.233677 4.060315 5.021349 4.786764 4.206926 29 H 2.952329 3.446282 2.921516 2.225171 1.079626 30 H 4.055209 4.818961 4.572730 3.309093 2.304731 16 17 18 19 20 16 H 0.000000 17 H 2.398272 0.000000 18 H 4.323687 2.387549 0.000000 19 H 4.265537 2.998042 2.457780 0.000000 20 H 6.168701 6.353639 6.785025 4.379837 0.000000 21 H 5.510700 4.802727 5.466372 3.381833 3.045828 22 H 5.120590 5.266497 6.818319 5.102175 3.962764 23 H 3.171696 2.795995 4.469720 3.244455 4.444365 24 H 5.088003 4.026158 2.574258 1.772702 5.223641 25 H 4.040598 3.059088 1.772787 3.090879 6.906235 26 H 2.617972 1.773861 2.569704 4.009147 7.520116 27 H 1.774428 3.077878 4.056058 4.270561 6.490264 28 H 2.684357 3.660582 5.612951 4.442538 4.600069 29 H 3.962795 4.241014 3.938340 3.112985 4.941014 30 H 4.641057 5.116655 5.397156 3.373502 2.411287 21 22 23 24 25 21 H 0.000000 22 H 2.536010 0.000000 23 H 2.611749 2.475459 0.000000 24 H 4.974626 6.736971 4.898309 0.000000 25 H 6.325273 7.468549 5.167453 2.447551 0.000000 26 H 6.419168 6.844295 4.419556 4.340257 2.378854 27 H 6.361232 6.445200 4.447108 4.437033 3.062980 28 H 3.789240 2.559494 1.770311 5.834504 5.840587 29 H 5.612113 6.571332 4.903217 2.519133 2.834357 30 H 4.051709 4.885188 4.192908 3.723838 5.004483 26 27 28 29 30 26 H 0.000000 27 H 2.427828 0.000000 28 H 4.861850 4.121982 0.000000 29 H 4.158962 2.864498 5.028442 0.000000 30 H 5.817878 4.441248 4.150908 2.628703 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111660 -0.878680 -0.848685 2 6 0 0.526146 0.364305 -0.561110 3 6 0 1.233441 1.459602 0.165884 4 6 0 2.734407 1.148108 0.262694 5 6 0 2.940356 -0.271317 0.813099 6 6 0 2.339859 -1.334702 -0.126143 7 1 0 3.202681 1.232093 -0.736817 8 1 0 4.018808 -0.469513 0.954543 9 1 0 2.099351 -2.249328 0.457512 10 6 0 -0.831775 0.332066 -0.875425 11 6 0 -1.938285 1.302572 -0.747628 12 6 0 -2.591564 0.938317 0.626427 13 6 0 -2.762732 -0.572575 0.918164 14 6 0 -1.546967 -1.482940 0.544923 15 6 0 -1.230562 -1.053801 -0.845279 16 1 0 -1.590490 2.350284 -0.737068 17 1 0 -1.979572 1.393258 1.427285 18 1 0 -2.973954 -0.701746 1.995222 19 1 0 -0.713330 -1.318718 1.253866 20 1 0 3.103842 -1.649585 -0.868091 21 1 0 2.478210 -0.351402 1.815261 22 1 0 3.237402 1.891141 0.906431 23 1 0 0.801567 1.549541 1.185567 24 1 0 -1.822143 -2.547965 0.619864 25 1 0 -3.652589 -0.941701 0.375144 26 1 0 -3.586585 1.417052 0.676601 27 1 0 -2.676736 1.217839 -1.565460 28 1 0 1.060644 2.435860 -0.324836 29 1 0 -1.769438 -1.497198 -1.669053 30 1 0 0.858426 -1.465639 -1.727495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7589284 0.6527830 0.5733722 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.1946803100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.010033 -0.002110 -0.002977 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.890066706158E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000963405 0.009178357 -0.001061292 2 6 -0.003690445 -0.005488209 -0.000890529 3 6 -0.001746431 -0.000426421 -0.000610804 4 6 -0.000515159 0.000353975 -0.001377328 5 6 -0.000875520 -0.000303570 0.000773414 6 6 -0.000381233 -0.001224620 -0.000452136 7 1 0.000052348 0.000282861 -0.000000705 8 1 0.000199711 0.000072473 -0.000171963 9 1 0.000008067 0.000350467 0.000337094 10 6 0.005608809 -0.011901357 0.002477487 11 6 -0.000587795 0.000682845 -0.000317186 12 6 0.001072874 0.000335451 0.000089540 13 6 0.000838584 0.000243036 -0.001352679 14 6 -0.000846093 -0.000780348 -0.000075448 15 6 -0.001813895 0.008615349 0.004321914 16 1 0.000446074 0.000209568 0.000421637 17 1 -0.000269126 -0.000574161 0.000047203 18 1 0.000303732 -0.000078919 0.000200949 19 1 0.000588798 0.000404937 0.000297908 20 1 -0.000181693 0.000200763 -0.000332778 21 1 0.000220372 0.000040123 0.000257866 22 1 -0.000122198 -0.000363182 -0.000142813 23 1 -0.000011715 0.000921784 0.000063477 24 1 0.000028672 0.000274626 -0.000047968 25 1 -0.000009544 -0.000054080 0.000186351 26 1 -0.000393665 0.000388659 -0.000362652 27 1 -0.000037627 -0.000935830 -0.000113214 28 1 -0.000331480 -0.000447912 0.000777738 29 1 0.001630721 -0.000098308 -0.001696807 30 1 0.001778260 0.000121643 -0.001246275 ------------------------------------------------------------------- Cartesian Forces: Max 0.011901357 RMS 0.002204753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007721661 RMS 0.001238906 Search for a saddle point. Step number 23 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03910 0.00104 0.00178 0.00335 0.00478 Eigenvalues --- 0.00971 0.01275 0.01470 0.01671 0.02023 Eigenvalues --- 0.02405 0.02825 0.02974 0.03057 0.03069 Eigenvalues --- 0.03124 0.03134 0.03325 0.03374 0.03401 Eigenvalues --- 0.03449 0.03921 0.03981 0.04473 0.04488 Eigenvalues --- 0.04774 0.05846 0.05902 0.06116 0.06635 Eigenvalues --- 0.06663 0.06769 0.06860 0.07094 0.07172 Eigenvalues --- 0.07269 0.07305 0.07540 0.07613 0.07913 Eigenvalues --- 0.08719 0.09024 0.09482 0.09533 0.09762 Eigenvalues --- 0.12166 0.12551 0.13082 0.14043 0.14777 Eigenvalues --- 0.16064 0.16388 0.24008 0.24378 0.24435 Eigenvalues --- 0.24531 0.25143 0.25314 0.25384 0.25405 Eigenvalues --- 0.25433 0.25437 0.25450 0.25530 0.25571 Eigenvalues --- 0.26119 0.26290 0.26850 0.27109 0.27437 Eigenvalues --- 0.27916 0.30433 0.31363 0.34287 0.34517 Eigenvalues --- 0.34773 0.35575 0.36204 0.38081 0.41087 Eigenvalues --- 0.43446 0.44122 0.48147 0.74650 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D14 D8 1 0.37278 0.28886 0.24917 -0.21726 -0.20514 D54 D16 D15 D9 D10 1 0.19953 -0.19391 -0.18426 -0.17671 -0.17230 RFO step: Lambda0=8.171192275D-04 Lambda=-1.90132181D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06643402 RMS(Int)= 0.00209925 Iteration 2 RMS(Cart)= 0.00324015 RMS(Int)= 0.00026827 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00026825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65272 -0.00772 0.00000 -0.00306 -0.00315 2.64957 R2 2.82733 0.00136 0.00000 0.00231 0.00252 2.82986 R3 2.05360 -0.00075 0.00000 -0.00008 -0.00008 2.05352 R4 2.82099 0.00241 0.00000 0.00278 0.00246 2.82345 R5 2.63465 0.00706 0.00000 -0.00216 -0.00216 2.63249 R6 2.90262 0.00042 0.00000 0.00328 0.00307 2.90569 R7 2.09952 -0.00001 0.00000 -0.00204 -0.00204 2.09748 R8 2.09047 -0.00013 0.00000 0.00186 0.00186 2.09233 R9 2.90313 -0.00062 0.00000 -0.00076 -0.00068 2.90245 R10 2.09185 0.00000 0.00000 0.00070 0.00070 2.09255 R11 2.08684 -0.00005 0.00000 -0.00050 -0.00050 2.08634 R12 2.91138 -0.00054 0.00000 -0.00172 -0.00142 2.90997 R13 2.08928 -0.00018 0.00000 -0.00133 -0.00133 2.08794 R14 2.09097 -0.00011 0.00000 0.00058 0.00058 2.09154 R15 2.10010 -0.00043 0.00000 -0.00121 -0.00121 2.09889 R16 2.09862 -0.00014 0.00000 -0.00172 -0.00172 2.09690 R17 2.79180 0.00105 0.00000 0.00471 0.00479 2.79659 R18 2.72577 -0.00660 0.00000 -0.01336 -0.01337 2.71241 R19 2.95637 0.00032 0.00000 -0.00132 -0.00140 2.95497 R20 2.08622 -0.00005 0.00000 -0.00201 -0.00201 2.08421 R21 2.08842 -0.00018 0.00000 0.00091 0.00091 2.08932 R22 2.92585 -0.00083 0.00000 -0.00091 -0.00094 2.92491 R23 2.08973 -0.00006 0.00000 0.00049 0.00049 2.09022 R24 2.08879 -0.00012 0.00000 -0.00147 -0.00147 2.08731 R25 2.95557 0.00036 0.00000 0.00077 0.00070 2.95627 R26 2.08843 -0.00009 0.00000 -0.00095 -0.00095 2.08748 R27 2.08981 0.00011 0.00000 -0.00006 -0.00006 2.08974 R28 2.81368 0.00113 0.00000 0.00876 0.00886 2.82254 R29 2.09113 -0.00063 0.00000 -0.00197 -0.00197 2.08917 R30 2.08352 -0.00025 0.00000 -0.00122 -0.00122 2.08230 R31 2.04020 -0.00062 0.00000 0.00090 0.00090 2.04110 A1 2.10989 0.00216 0.00000 0.00000 -0.00097 2.10891 A2 2.14925 -0.00187 0.00000 -0.00331 -0.00288 2.14638 A3 2.00116 -0.00005 0.00000 0.00599 0.00641 2.00758 A4 2.15535 -0.00163 0.00000 -0.00010 -0.00163 2.15372 A5 1.91728 0.00050 0.00000 -0.02928 -0.02856 1.88872 A6 2.19967 0.00121 0.00000 0.03093 0.03166 2.23133 A7 1.92292 0.00101 0.00000 0.01396 0.01217 1.93510 A8 1.89883 -0.00005 0.00000 0.00681 0.00716 1.90599 A9 1.93636 -0.00056 0.00000 -0.01408 -0.01339 1.92297 A10 1.91604 -0.00018 0.00000 0.00218 0.00253 1.91857 A11 1.93860 -0.00039 0.00000 -0.00923 -0.00869 1.92991 A12 1.84936 0.00014 0.00000 0.00018 -0.00003 1.84933 A13 1.91873 -0.00044 0.00000 0.01071 0.00973 1.92845 A14 1.91887 -0.00027 0.00000 -0.00560 -0.00540 1.91346 A15 1.92344 0.00062 0.00000 0.00029 0.00068 1.92412 A16 1.91440 0.00012 0.00000 -0.00365 -0.00343 1.91097 A17 1.93025 0.00006 0.00000 -0.00220 -0.00184 1.92841 A18 1.85732 -0.00008 0.00000 -0.00008 -0.00024 1.85708 A19 1.94664 -0.00080 0.00000 -0.00013 -0.00059 1.94605 A20 1.92009 0.00009 0.00000 0.00068 0.00083 1.92092 A21 1.91280 0.00039 0.00000 -0.00192 -0.00181 1.91098 A22 1.91183 0.00064 0.00000 0.00393 0.00417 1.91601 A23 1.91709 -0.00018 0.00000 -0.00439 -0.00436 1.91273 A24 1.85310 -0.00010 0.00000 0.00191 0.00185 1.85494 A25 1.98669 -0.00019 0.00000 -0.00845 -0.00897 1.97772 A26 1.90374 -0.00033 0.00000 -0.00367 -0.00351 1.90023 A27 1.90552 0.00054 0.00000 0.00738 0.00752 1.91304 A28 1.90947 0.00024 0.00000 0.00186 0.00195 1.91141 A29 1.91226 -0.00027 0.00000 0.00101 0.00119 1.91345 A30 1.84045 0.00003 0.00000 0.00271 0.00264 1.84310 A31 2.33894 -0.00479 0.00000 -0.00172 -0.00169 2.33725 A32 1.86166 0.00595 0.00000 0.00573 0.00570 1.86737 A33 2.00676 -0.00123 0.00000 -0.00172 -0.00174 2.00502 A34 1.80882 0.00148 0.00000 0.00216 0.00205 1.81087 A35 1.96959 -0.00053 0.00000 0.00664 0.00660 1.97619 A36 1.96718 -0.00042 0.00000 -0.01057 -0.01052 1.95666 A37 1.92210 -0.00037 0.00000 0.00473 0.00476 1.92686 A38 1.93167 -0.00049 0.00000 -0.00504 -0.00508 1.92659 A39 1.86539 0.00030 0.00000 0.00207 0.00209 1.86747 A40 2.02514 -0.00118 0.00000 -0.00928 -0.00942 2.01572 A41 1.88514 0.00028 0.00000 0.00234 0.00228 1.88742 A42 1.89118 0.00043 0.00000 0.00259 0.00271 1.89389 A43 1.90306 0.00041 0.00000 -0.00331 -0.00325 1.89981 A44 1.89081 0.00029 0.00000 0.00820 0.00822 1.89903 A45 1.86203 -0.00018 0.00000 0.00010 0.00008 1.86211 A46 2.02317 -0.00096 0.00000 -0.01099 -0.01117 2.01200 A47 1.89528 0.00057 0.00000 0.00416 0.00415 1.89943 A48 1.89880 0.00007 0.00000 0.00305 0.00316 1.90196 A49 1.88927 0.00046 0.00000 0.00235 0.00247 1.89174 A50 1.89022 0.00010 0.00000 0.00309 0.00309 1.89331 A51 1.86058 -0.00020 0.00000 -0.00102 -0.00106 1.85952 A52 1.79286 0.00078 0.00000 0.01094 0.01092 1.80378 A53 1.92445 0.00004 0.00000 -0.00589 -0.00594 1.91851 A54 1.93053 -0.00083 0.00000 -0.00160 -0.00153 1.92901 A55 1.97721 -0.00036 0.00000 -0.00322 -0.00313 1.97407 A56 1.97677 0.00006 0.00000 -0.00359 -0.00366 1.97310 A57 1.86275 0.00026 0.00000 0.00307 0.00306 1.86581 A58 1.93391 0.00039 0.00000 -0.00287 -0.00297 1.93094 A59 2.11372 0.00132 0.00000 0.00977 0.00924 2.12296 A60 2.08057 -0.00168 0.00000 -0.02742 -0.02751 2.05307 D1 0.29971 0.00053 0.00000 0.07631 0.07605 0.37575 D2 -2.69221 -0.00014 0.00000 0.06322 0.06314 -2.62907 D3 -2.60135 -0.00067 0.00000 0.06162 0.06154 -2.53980 D4 0.68992 -0.00134 0.00000 0.04853 0.04864 0.73856 D5 -0.10271 -0.00035 0.00000 0.01200 0.01205 -0.09065 D6 2.03499 -0.00042 0.00000 0.00584 0.00586 2.04086 D7 -2.24536 -0.00027 0.00000 0.01106 0.01118 -2.23418 D8 2.81760 0.00048 0.00000 0.02436 0.02433 2.84193 D9 -1.32788 0.00041 0.00000 0.01820 0.01814 -1.30974 D10 0.67495 0.00056 0.00000 0.02342 0.02346 0.69840 D11 0.21616 -0.00047 0.00000 -0.11791 -0.11795 0.09821 D12 -1.88507 -0.00082 0.00000 -0.13336 -0.13327 -2.01833 D13 2.37031 -0.00064 0.00000 -0.12964 -0.12984 2.24047 D14 -3.09974 0.00019 0.00000 -0.10844 -0.10838 3.07506 D15 1.08221 -0.00017 0.00000 -0.12390 -0.12370 0.95851 D16 -0.94560 0.00002 0.00000 -0.12018 -0.12027 -1.06587 D17 3.09937 0.00000 0.00000 -0.02075 -0.02088 3.07849 D18 0.40395 -0.00031 0.00000 -0.02725 -0.02738 0.37656 D19 0.11216 -0.00039 0.00000 -0.03075 -0.03062 0.08154 D20 -2.58326 -0.00069 0.00000 -0.03725 -0.03712 -2.62038 D21 -0.88691 0.00017 0.00000 0.07909 0.07935 -0.80756 D22 1.22235 -0.00013 0.00000 0.07783 0.07781 1.30017 D23 -3.01890 -0.00002 0.00000 0.07456 0.07470 -2.94420 D24 1.20393 0.00062 0.00000 0.09760 0.09763 1.30157 D25 -2.96999 0.00032 0.00000 0.09634 0.09610 -2.87389 D26 -0.92806 0.00043 0.00000 0.09307 0.09299 -0.83507 D27 -3.03974 0.00045 0.00000 0.09364 0.09395 -2.94579 D28 -0.93048 0.00014 0.00000 0.09238 0.09242 -0.83806 D29 1.11145 0.00025 0.00000 0.08911 0.08931 1.20076 D30 1.08993 -0.00081 0.00000 -0.00044 -0.00075 1.08918 D31 -3.06811 -0.00047 0.00000 0.00493 0.00473 -3.06338 D32 -1.03686 -0.00031 0.00000 0.00651 0.00638 -1.03047 D33 -1.02201 -0.00027 0.00000 0.00202 0.00199 -1.02003 D34 1.10314 0.00006 0.00000 0.00738 0.00746 1.11059 D35 3.13439 0.00023 0.00000 0.00897 0.00911 -3.13969 D36 -3.06531 -0.00029 0.00000 0.00563 0.00543 -3.05987 D37 -0.94016 0.00005 0.00000 0.01099 0.01090 -0.92925 D38 1.09109 0.00021 0.00000 0.01258 0.01256 1.10365 D39 -0.57737 -0.00034 0.00000 -0.04455 -0.04447 -0.62184 D40 -2.71192 0.00005 0.00000 -0.03530 -0.03518 -2.74710 D41 1.56158 0.00003 0.00000 -0.04015 -0.04011 1.52147 D42 -2.70729 -0.00036 0.00000 -0.04802 -0.04800 -2.75529 D43 1.44135 0.00002 0.00000 -0.03877 -0.03872 1.40263 D44 -0.56834 0.00000 0.00000 -0.04362 -0.04365 -0.61199 D45 1.54693 -0.00051 0.00000 -0.05008 -0.05012 1.49681 D46 -0.58762 -0.00012 0.00000 -0.04083 -0.04084 -0.62846 D47 -2.59730 -0.00014 0.00000 -0.04568 -0.04577 -2.64307 D48 -1.64278 -0.00060 0.00000 0.00719 0.00714 -1.63564 D49 0.43608 -0.00041 0.00000 0.01760 0.01759 0.45367 D50 2.55129 -0.00072 0.00000 0.01738 0.01735 2.56864 D51 1.02526 0.00093 0.00000 0.01545 0.01538 1.04064 D52 3.10413 0.00112 0.00000 0.02586 0.02583 3.12995 D53 -1.06385 0.00081 0.00000 0.02564 0.02559 -1.03825 D54 1.46034 -0.00108 0.00000 0.01889 0.01899 1.47933 D55 -2.25667 -0.00164 0.00000 -0.02502 -0.02524 -2.28191 D56 -1.33181 0.00017 0.00000 0.01424 0.01433 -1.31749 D57 1.23436 -0.00039 0.00000 -0.02966 -0.02991 1.20445 D58 -0.73901 -0.00051 0.00000 -0.02965 -0.02969 -0.76869 D59 1.40284 -0.00057 0.00000 -0.03865 -0.03870 1.36414 D60 -2.86950 -0.00040 0.00000 -0.03598 -0.03601 -2.90550 D61 -2.85021 -0.00054 0.00000 -0.04108 -0.04110 -2.89131 D62 -0.70837 -0.00060 0.00000 -0.05008 -0.05011 -0.75848 D63 1.30248 -0.00044 0.00000 -0.04741 -0.04742 1.25506 D64 1.37420 -0.00038 0.00000 -0.04347 -0.04349 1.33071 D65 -2.76714 -0.00044 0.00000 -0.05247 -0.05251 -2.81965 D66 -0.75629 -0.00028 0.00000 -0.04981 -0.04982 -0.80611 D67 0.75149 -0.00037 0.00000 0.02665 0.02656 0.77805 D68 2.88180 0.00001 0.00000 0.02529 0.02522 2.90701 D69 -1.38285 0.00012 0.00000 0.02796 0.02792 -1.35493 D70 -1.38091 -0.00023 0.00000 0.03282 0.03276 -1.34815 D71 0.74940 0.00015 0.00000 0.03146 0.03142 0.78082 D72 2.76794 0.00026 0.00000 0.03413 0.03412 2.80206 D73 2.88218 -0.00040 0.00000 0.03002 0.02995 2.91212 D74 -1.27070 -0.00002 0.00000 0.02866 0.02861 -1.24209 D75 0.74783 0.00009 0.00000 0.03133 0.03131 0.77914 D76 -0.85314 0.00048 0.00000 -0.00983 -0.00993 -0.86306 D77 1.25908 0.00052 0.00000 -0.01027 -0.01033 1.24875 D78 -2.96781 0.00036 0.00000 -0.01112 -0.01117 -2.97898 D79 -2.98664 0.00004 0.00000 -0.00947 -0.00952 -2.99616 D80 -0.87442 0.00008 0.00000 -0.00991 -0.00993 -0.88434 D81 1.18187 -0.00008 0.00000 -0.01076 -0.01077 1.17111 D82 1.28574 -0.00002 0.00000 -0.01111 -0.01119 1.27455 D83 -2.88523 0.00003 0.00000 -0.01155 -0.01159 -2.89682 D84 -0.82894 -0.00014 0.00000 -0.01240 -0.01243 -0.84137 D85 1.09511 0.00111 0.00000 -0.00689 -0.00683 1.08828 D86 -1.48339 0.00056 0.00000 0.02244 0.02218 -1.46121 D87 -0.98057 0.00076 0.00000 -0.00500 -0.00488 -0.98545 D88 2.72412 0.00020 0.00000 0.02433 0.02413 2.74824 D89 -3.10533 0.00064 0.00000 -0.00383 -0.00373 -3.10907 D90 0.59935 0.00008 0.00000 0.02549 0.02528 0.62462 Item Value Threshold Converged? Maximum Force 0.007722 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.336440 0.001800 NO RMS Displacement 0.066641 0.001200 NO Predicted change in Energy=-7.391763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069711 -0.928352 0.861720 2 6 0 -0.627003 0.353208 0.504674 3 6 0 -1.427317 1.295835 -0.333959 4 6 0 -2.825966 0.723779 -0.618262 5 6 0 -2.727750 -0.746746 -1.050611 6 6 0 -2.129353 -1.624099 0.064479 7 1 0 -3.451343 0.800164 0.292368 8 1 0 -3.726731 -1.127129 -1.330129 9 1 0 -1.697510 -2.545793 -0.380054 10 6 0 0.700625 0.482864 0.906167 11 6 0 1.719146 1.545985 0.756280 12 6 0 2.495487 1.137295 -0.538107 13 6 0 2.857767 -0.363202 -0.651806 14 6 0 1.710807 -1.357834 -0.274297 15 6 0 1.229013 -0.844644 1.043057 16 1 0 1.283479 2.552694 0.641570 17 1 0 1.882012 1.424102 -1.412656 18 1 0 3.176166 -0.575572 -1.688031 19 1 0 0.929552 -1.346290 -1.056426 20 1 0 -2.937904 -1.969728 0.741292 21 1 0 -2.101056 -0.823336 -1.959670 22 1 0 -3.332674 1.322109 -1.395542 23 1 0 -0.892293 1.479121 -1.289009 24 1 0 2.095616 -2.388988 -0.221035 25 1 0 3.730128 -0.572471 -0.005210 26 1 0 3.424063 1.732941 -0.592911 27 1 0 2.407036 1.588077 1.620824 28 1 0 -1.503996 2.280812 0.165906 29 1 0 1.767517 -1.151658 1.927577 30 1 0 -0.835732 -1.390121 1.817170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402094 0.000000 3 C 2.550399 1.494107 0.000000 4 C 2.829190 2.496748 1.537626 0.000000 5 C 2.537534 2.835833 2.525243 1.535908 0.000000 6 C 1.497497 2.522017 3.029459 2.542427 1.539887 7 H 2.997348 2.867358 2.175926 1.107329 2.172581 8 H 3.450140 3.894383 3.485744 2.178071 1.104891 9 H 2.133600 3.214488 3.851394 3.467024 2.178901 10 C 2.264420 1.393055 2.593640 3.849515 4.134570 11 C 3.729770 2.643944 3.339376 4.819070 5.319432 12 C 4.351672 3.384099 3.931311 5.338097 5.576242 13 C 4.246792 3.740897 4.606016 5.786837 5.612856 14 C 3.034183 2.999969 4.110151 5.003372 4.547183 15 C 2.307384 2.273653 3.678846 4.654329 4.477611 16 H 4.207571 2.916577 3.143210 4.671150 5.462576 17 H 4.406755 3.334385 3.483059 4.825616 5.108186 18 H 4.965195 4.487169 5.150508 6.233643 5.940693 19 H 2.801965 2.783557 3.613532 4.310578 3.706122 20 H 2.142221 3.285160 3.755254 3.019254 2.179625 21 H 3.005817 3.103237 2.754586 2.172195 1.106797 22 H 3.909067 3.445323 2.181292 1.104045 2.182904 23 H 3.233115 2.134329 1.109939 2.181635 2.894860 24 H 3.650358 3.931786 5.099189 5.836872 5.162365 25 H 4.890468 4.483464 5.495260 6.711070 6.544266 26 H 5.421479 4.418087 4.877910 6.331028 6.648544 27 H 4.358489 3.460648 4.313797 5.757155 6.241313 28 H 3.312324 2.144654 1.107214 2.187893 3.484766 29 H 3.039042 3.165911 4.616463 5.576616 5.407493 30 H 1.086675 2.192124 3.491660 3.789583 3.495402 6 7 8 9 10 6 C 0.000000 7 H 2.770675 0.000000 8 H 2.177964 2.534323 0.000000 9 H 1.110684 3.837123 2.651978 0.000000 10 C 3.627190 4.209069 5.214842 4.071631 0.000000 11 C 5.033783 5.244561 6.415312 5.450454 1.479891 12 C 5.420106 6.013994 6.668652 5.583130 2.394940 13 C 5.193678 6.484578 6.663282 5.058468 2.792198 14 C 3.864258 5.623687 5.543900 3.610963 2.408762 15 C 3.583822 5.017435 5.501927 3.672014 1.435343 16 H 5.424579 5.060814 6.521572 5.993712 2.166547 17 H 5.250191 5.633922 6.162271 5.444199 2.767407 18 H 5.685001 7.052553 6.934140 5.417130 3.738777 19 H 3.269634 5.061496 4.669466 2.966098 2.692580 20 H 1.109634 2.852622 2.371288 1.768571 4.391046 21 H 2.176971 3.087183 1.769585 2.371685 4.215281 22 H 3.501398 1.770749 2.481598 4.320375 4.719078 23 H 3.604472 3.083905 3.850749 4.204106 2.889414 24 H 4.303131 6.418958 6.059877 3.799695 3.385871 25 H 5.953511 7.317527 7.593932 5.787380 3.335001 26 H 6.522447 6.994640 7.736753 6.677079 3.350678 27 H 5.772271 6.058565 7.328272 6.159521 2.155011 28 H 3.955968 2.449585 4.335058 4.861238 2.939550 29 H 4.345104 5.806893 6.387488 4.390351 2.202998 30 H 2.190919 3.736816 4.281651 2.627934 2.588125 11 12 13 14 15 11 C 0.000000 12 C 1.563704 0.000000 13 C 2.631380 1.547794 0.000000 14 C 3.081286 2.628876 1.564393 0.000000 15 C 2.457149 2.834099 2.399414 1.493623 0.000000 16 H 1.102918 2.205438 3.557198 4.039017 3.421412 17 H 2.178455 1.106095 2.173809 3.010705 3.406485 18 H 3.549446 2.172455 1.104645 2.181252 3.364915 19 H 3.503516 2.981443 2.201862 1.105541 2.179256 20 H 5.835116 6.388441 6.173447 4.797535 4.326669 21 H 5.252048 5.195491 5.148996 4.201960 4.483991 22 H 5.495575 5.893794 6.458713 5.820308 5.608080 23 H 3.317724 3.486797 4.226481 3.981719 3.916421 24 H 4.071964 3.563019 2.206864 1.101904 2.175759 25 H 3.018571 2.175228 1.105845 2.183314 2.725531 26 H 2.182203 1.104559 2.172091 3.548191 3.760131 27 H 1.105622 2.207263 3.029109 3.571360 2.763998 28 H 3.358148 4.218902 5.165699 4.875293 4.243490 29 H 2.941353 3.442215 2.909214 2.212232 1.080102 30 H 4.034056 4.799185 4.559862 3.295472 2.271556 16 17 18 19 20 16 H 0.000000 17 H 2.419051 0.000000 18 H 4.335361 2.397782 0.000000 19 H 4.267381 2.951127 2.457684 0.000000 20 H 6.187270 6.276078 6.725112 4.310182 0.000000 21 H 5.442344 4.605978 5.290014 3.205294 3.051183 22 H 5.193557 5.215711 6.786143 5.040032 3.944375 23 H 3.100593 2.777605 4.575297 3.369891 4.494574 24 H 5.081720 4.000655 2.570632 1.773360 5.141806 25 H 4.021328 3.063126 1.771658 3.089835 6.853629 26 H 2.603467 1.773495 2.567094 3.989875 7.480941 27 H 1.775333 3.082944 4.027588 4.238059 6.480736 28 H 2.840809 3.832866 5.787912 4.535650 4.522637 29 H 3.950991 4.219574 3.922855 3.105534 4.921127 30 H 4.628053 5.073239 5.389365 3.372789 2.431581 21 22 23 24 25 21 H 0.000000 22 H 2.537333 0.000000 23 H 2.685554 2.447745 0.000000 24 H 4.804808 6.679674 5.003043 0.000000 25 H 6.155124 7.443495 5.217658 2.453150 0.000000 26 H 6.239353 6.816633 4.379487 4.346650 2.398749 27 H 6.241614 6.489490 4.400520 4.393913 3.010403 28 H 3.809237 2.588685 1.770216 5.908804 5.963771 29 H 5.494027 6.570737 4.933762 2.501033 2.814776 30 H 4.023284 4.890034 4.228959 3.707400 4.983643 26 27 28 29 30 26 H 0.000000 27 H 2.440482 0.000000 28 H 5.016147 4.229993 0.000000 29 H 4.173478 2.830059 5.058471 0.000000 30 H 5.805847 4.407239 4.080319 2.616478 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091455 -0.839937 -0.889697 2 6 0 0.532133 0.408774 -0.583516 3 6 0 1.281135 1.496372 0.115398 4 6 0 2.755046 1.106108 0.314334 5 6 0 2.863514 -0.328151 0.852991 6 6 0 2.284866 -1.350286 -0.142830 7 1 0 3.293009 1.179999 -0.650713 8 1 0 3.919030 -0.573000 1.069137 9 1 0 2.000039 -2.276632 0.399733 10 6 0 -0.829202 0.359418 -0.874946 11 6 0 -1.949564 1.311998 -0.709235 12 6 0 -2.567799 0.922033 0.673111 13 6 0 -2.742550 -0.595870 0.920297 14 6 0 -1.521078 -1.484115 0.512434 15 6 0 -1.208449 -1.024916 -0.874039 16 1 0 -1.626481 2.366510 -0.702157 17 1 0 -1.924482 1.341985 1.468869 18 1 0 -2.950787 -0.760834 1.992521 19 1 0 -0.686908 -1.325568 1.220420 20 1 0 3.071915 -1.656125 -0.862764 21 1 0 2.324146 -0.402514 1.816605 22 1 0 3.248634 1.815373 1.001523 23 1 0 0.805882 1.693204 1.098940 24 1 0 -1.786085 -2.552452 0.563632 25 1 0 -3.633114 -0.949845 0.368491 26 1 0 -3.552173 1.413956 0.768350 27 1 0 -2.704092 1.210493 -1.510973 28 1 0 1.202580 2.441902 -0.455327 29 1 0 -1.775980 -1.457388 -1.684901 30 1 0 0.837815 -1.397640 -1.787192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7385098 0.6605129 0.5807445 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7226091231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009270 0.000313 0.003140 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.882906661681E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494601 -0.001394121 0.000897942 2 6 0.000046111 0.001249097 -0.001252605 3 6 0.000204449 -0.000111838 0.000059423 4 6 0.000184915 -0.000040733 0.000301306 5 6 0.000059238 -0.000078619 0.000045093 6 6 0.000353449 -0.000316664 0.000032174 7 1 -0.000113560 0.000248667 -0.000070088 8 1 0.000035829 -0.000084890 -0.000072116 9 1 -0.000160905 -0.000043601 0.000154231 10 6 0.000374021 0.000785252 -0.000452814 11 6 -0.000163969 0.000466730 0.000065433 12 6 0.000264331 -0.000009088 0.000135609 13 6 0.000046178 0.000045500 -0.000247983 14 6 -0.000095105 -0.000192432 -0.000218693 15 6 -0.000241072 -0.000711377 0.000461251 16 1 0.000163436 0.000071130 0.000116363 17 1 -0.000236089 -0.000203646 0.000104736 18 1 0.000210613 0.000010485 0.000089857 19 1 0.000083755 0.000035236 0.000054309 20 1 -0.000026663 0.000202732 0.000057890 21 1 0.000058482 0.000093094 0.000004985 22 1 0.000128986 -0.000101140 -0.000167681 23 1 0.000002626 0.000353921 0.000075327 24 1 -0.000004861 0.000023978 -0.000048694 25 1 -0.000176245 0.000016709 0.000187669 26 1 -0.000122911 0.000117055 -0.000250263 27 1 0.000009232 -0.000239898 0.000001382 28 1 -0.000159671 -0.000115361 0.000305952 29 1 -0.000081376 0.000044859 -0.000255428 30 1 -0.000148623 -0.000121038 -0.000114567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394121 RMS 0.000331057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001637946 RMS 0.000180113 Search for a saddle point. Step number 24 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 18 19 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04046 0.00076 0.00261 0.00309 0.00504 Eigenvalues --- 0.00976 0.01282 0.01483 0.01661 0.02031 Eigenvalues --- 0.02397 0.02828 0.02976 0.03057 0.03069 Eigenvalues --- 0.03124 0.03134 0.03326 0.03375 0.03402 Eigenvalues --- 0.03450 0.03919 0.03983 0.04477 0.04485 Eigenvalues --- 0.04776 0.05833 0.05905 0.06118 0.06639 Eigenvalues --- 0.06664 0.06771 0.06861 0.07088 0.07175 Eigenvalues --- 0.07271 0.07308 0.07513 0.07602 0.07884 Eigenvalues --- 0.08722 0.09034 0.09495 0.09537 0.09770 Eigenvalues --- 0.12224 0.12565 0.13175 0.14076 0.14955 Eigenvalues --- 0.16099 0.16451 0.24028 0.24384 0.24446 Eigenvalues --- 0.24544 0.25147 0.25314 0.25387 0.25405 Eigenvalues --- 0.25433 0.25438 0.25452 0.25547 0.25579 Eigenvalues --- 0.26128 0.26293 0.26857 0.27157 0.27441 Eigenvalues --- 0.27968 0.30435 0.31385 0.34317 0.34540 Eigenvalues --- 0.34820 0.35595 0.36232 0.38110 0.41118 Eigenvalues --- 0.43508 0.44144 0.48160 0.74719 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D14 D8 1 0.37444 0.29890 0.24558 -0.22725 -0.20505 D16 D15 D54 D9 D10 1 -0.20474 -0.19594 0.19363 -0.17819 -0.17319 RFO step: Lambda0=1.014856547D-05 Lambda=-3.98304286D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05382623 RMS(Int)= 0.00157015 Iteration 2 RMS(Cart)= 0.00206276 RMS(Int)= 0.00028391 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00028390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64957 0.00164 0.00000 0.00419 0.00433 2.65391 R2 2.82986 -0.00033 0.00000 -0.00200 -0.00202 2.82784 R3 2.05352 -0.00008 0.00000 -0.00188 -0.00188 2.05164 R4 2.82345 -0.00053 0.00000 -0.00219 -0.00213 2.82132 R5 2.63249 -0.00002 0.00000 0.00522 0.00522 2.63772 R6 2.90569 -0.00014 0.00000 0.00044 0.00033 2.90603 R7 2.09748 -0.00001 0.00000 -0.00069 -0.00069 2.09680 R8 2.09233 0.00005 0.00000 0.00170 0.00170 2.09403 R9 2.90245 0.00028 0.00000 0.00119 0.00130 2.90375 R10 2.09255 0.00002 0.00000 -0.00050 -0.00050 2.09205 R11 2.08634 0.00000 0.00000 0.00078 0.00078 2.08713 R12 2.90997 0.00017 0.00000 -0.00114 -0.00131 2.90865 R13 2.08794 0.00002 0.00000 -0.00035 -0.00035 2.08760 R14 2.09154 0.00002 0.00000 0.00020 0.00020 2.09175 R15 2.09889 -0.00009 0.00000 -0.00249 -0.00249 2.09640 R16 2.09690 -0.00001 0.00000 0.00086 0.00086 2.09776 R17 2.79659 0.00001 0.00000 0.00090 0.00091 2.79749 R18 2.71241 0.00047 0.00000 -0.00030 -0.00027 2.71214 R19 2.95497 0.00004 0.00000 0.00127 0.00126 2.95623 R20 2.08421 -0.00001 0.00000 -0.00134 -0.00134 2.08287 R21 2.08932 0.00000 0.00000 0.00000 0.00000 2.08933 R22 2.92491 0.00011 0.00000 -0.00063 -0.00066 2.92425 R23 2.09022 0.00000 0.00000 0.00064 0.00064 2.09086 R24 2.08731 -0.00003 0.00000 -0.00125 -0.00125 2.08606 R25 2.95627 0.00014 0.00000 0.00207 0.00206 2.95834 R26 2.08748 -0.00003 0.00000 -0.00111 -0.00111 2.08636 R27 2.08974 -0.00003 0.00000 0.00022 0.00022 2.08996 R28 2.82254 0.00015 0.00000 0.00199 0.00200 2.82454 R29 2.08917 -0.00010 0.00000 -0.00167 -0.00167 2.08750 R30 2.08230 -0.00003 0.00000 -0.00065 -0.00065 2.08165 R31 2.04110 -0.00026 0.00000 -0.00270 -0.00270 2.03840 A1 2.10891 -0.00022 0.00000 -0.00229 -0.00344 2.10547 A2 2.14638 0.00028 0.00000 0.00290 0.00352 2.14989 A3 2.00758 -0.00007 0.00000 0.00020 0.00068 2.00826 A4 2.15372 0.00021 0.00000 0.00833 0.00728 2.16100 A5 1.88872 -0.00017 0.00000 0.00178 0.00228 1.89101 A6 2.23133 -0.00003 0.00000 -0.00781 -0.00740 2.22393 A7 1.93510 -0.00017 0.00000 0.00726 0.00592 1.94102 A8 1.90599 0.00002 0.00000 0.00233 0.00277 1.90876 A9 1.92297 0.00008 0.00000 -0.00570 -0.00531 1.91766 A10 1.91857 0.00007 0.00000 0.00053 0.00074 1.91931 A11 1.92991 0.00003 0.00000 -0.00417 -0.00366 1.92625 A12 1.84933 -0.00002 0.00000 -0.00057 -0.00074 1.84858 A13 1.92845 0.00017 0.00000 0.00619 0.00518 1.93364 A14 1.91346 0.00004 0.00000 0.00145 0.00149 1.91495 A15 1.92412 -0.00017 0.00000 -0.00435 -0.00379 1.92033 A16 1.91097 -0.00006 0.00000 0.00055 0.00087 1.91184 A17 1.92841 0.00000 0.00000 -0.00323 -0.00296 1.92545 A18 1.85708 0.00002 0.00000 -0.00085 -0.00101 1.85607 A19 1.94605 0.00016 0.00000 -0.00610 -0.00722 1.93883 A20 1.92092 0.00000 0.00000 0.00189 0.00217 1.92309 A21 1.91098 -0.00010 0.00000 0.00065 0.00103 1.91202 A22 1.91601 -0.00014 0.00000 0.00154 0.00212 1.91812 A23 1.91273 0.00004 0.00000 0.00106 0.00115 1.91387 A24 1.85494 0.00002 0.00000 0.00134 0.00117 1.85611 A25 1.97772 -0.00014 0.00000 -0.01003 -0.01156 1.96616 A26 1.90023 0.00008 0.00000 0.00665 0.00709 1.90732 A27 1.91304 -0.00001 0.00000 -0.00123 -0.00075 1.91229 A28 1.91141 0.00007 0.00000 0.00483 0.00541 1.91683 A29 1.91345 0.00003 0.00000 -0.00082 -0.00057 1.91289 A30 1.84310 -0.00002 0.00000 0.00149 0.00129 1.84439 A31 2.33725 0.00042 0.00000 -0.00456 -0.00455 2.33271 A32 1.86737 -0.00066 0.00000 0.00229 0.00231 1.86967 A33 2.00502 0.00026 0.00000 0.00201 0.00197 2.00699 A34 1.81087 -0.00020 0.00000 -0.00904 -0.00911 1.80177 A35 1.97619 0.00015 0.00000 0.00531 0.00535 1.98154 A36 1.95666 -0.00003 0.00000 -0.00112 -0.00114 1.95552 A37 1.92686 0.00007 0.00000 0.00278 0.00281 1.92967 A38 1.92659 0.00003 0.00000 0.00004 0.00003 1.92662 A39 1.86747 -0.00002 0.00000 0.00188 0.00187 1.86934 A40 2.01572 0.00015 0.00000 -0.00441 -0.00453 2.01119 A41 1.88742 -0.00005 0.00000 -0.00203 -0.00200 1.88541 A42 1.89389 -0.00006 0.00000 0.00373 0.00376 1.89766 A43 1.89981 -0.00011 0.00000 -0.00164 -0.00165 1.89817 A44 1.89903 0.00002 0.00000 0.00398 0.00403 1.90306 A45 1.86211 0.00003 0.00000 0.00070 0.00069 1.86279 A46 2.01200 0.00004 0.00000 -0.00370 -0.00381 2.00820 A47 1.89943 -0.00002 0.00000 0.00264 0.00268 1.90211 A48 1.90196 -0.00001 0.00000 -0.00081 -0.00080 1.90116 A49 1.89174 0.00000 0.00000 0.00362 0.00364 1.89538 A50 1.89331 -0.00002 0.00000 -0.00208 -0.00205 1.89126 A51 1.85952 0.00001 0.00000 0.00065 0.00064 1.86016 A52 1.80378 -0.00005 0.00000 -0.00540 -0.00543 1.79835 A53 1.91851 -0.00008 0.00000 0.00101 0.00101 1.91952 A54 1.92901 0.00007 0.00000 -0.00014 -0.00013 1.92888 A55 1.97407 0.00008 0.00000 0.00255 0.00254 1.97661 A56 1.97310 -0.00002 0.00000 0.00081 0.00083 1.97393 A57 1.86581 0.00000 0.00000 0.00105 0.00104 1.86685 A58 1.93094 -0.00013 0.00000 -0.00110 -0.00113 1.92981 A59 2.12296 0.00006 0.00000 0.00045 0.00045 2.12341 A60 2.05307 -0.00001 0.00000 -0.00095 -0.00094 2.05213 D1 0.37575 0.00013 0.00000 0.00713 0.00678 0.38253 D2 -2.62907 0.00007 0.00000 -0.00878 -0.00923 -2.63831 D3 -2.53980 0.00019 0.00000 0.00271 0.00253 -2.53727 D4 0.73856 0.00012 0.00000 -0.01320 -0.01349 0.72507 D5 -0.09065 0.00007 0.00000 0.08583 0.08567 -0.00498 D6 2.04086 0.00012 0.00000 0.09007 0.08988 2.13074 D7 -2.23418 0.00013 0.00000 0.09485 0.09496 -2.13923 D8 2.84193 0.00006 0.00000 0.09029 0.09000 2.93194 D9 -1.30974 0.00011 0.00000 0.09452 0.09421 -1.21553 D10 0.69840 0.00013 0.00000 0.09931 0.09929 0.79769 D11 0.09821 -0.00019 0.00000 -0.08646 -0.08664 0.01157 D12 -2.01833 -0.00018 0.00000 -0.09329 -0.09323 -2.11157 D13 2.24047 -0.00021 0.00000 -0.09073 -0.09093 2.14954 D14 3.07506 -0.00012 0.00000 -0.06613 -0.06636 3.00869 D15 0.95851 -0.00011 0.00000 -0.07297 -0.07295 0.88556 D16 -1.06587 -0.00014 0.00000 -0.07041 -0.07065 -1.13652 D17 3.07849 0.00015 0.00000 0.00676 0.00664 3.08513 D18 0.37656 0.00009 0.00000 0.00650 0.00639 0.38295 D19 0.08154 0.00006 0.00000 -0.01176 -0.01165 0.06989 D20 -2.62038 0.00000 0.00000 -0.01202 -0.01190 -2.63228 D21 -0.80756 0.00016 0.00000 0.07411 0.07416 -0.73340 D22 1.30017 0.00022 0.00000 0.07968 0.07956 1.37972 D23 -2.94420 0.00017 0.00000 0.07696 0.07699 -2.86721 D24 1.30157 0.00013 0.00000 0.08210 0.08202 1.38358 D25 -2.87389 0.00019 0.00000 0.08767 0.08741 -2.78648 D26 -0.83507 0.00013 0.00000 0.08495 0.08485 -0.75023 D27 -2.94579 0.00015 0.00000 0.07925 0.07939 -2.86640 D28 -0.83806 0.00021 0.00000 0.08482 0.08478 -0.75328 D29 1.20076 0.00016 0.00000 0.08210 0.08221 1.28298 D30 1.08918 0.00018 0.00000 0.01518 0.01464 1.10382 D31 -3.06338 0.00012 0.00000 0.01431 0.01394 -3.04944 D32 -1.03047 0.00009 0.00000 0.01741 0.01722 -1.01325 D33 -1.02003 0.00006 0.00000 0.00909 0.00889 -1.01113 D34 1.11059 0.00000 0.00000 0.00822 0.00819 1.11879 D35 -3.13969 -0.00003 0.00000 0.01132 0.01147 -3.12821 D36 -3.05987 0.00007 0.00000 0.01169 0.01134 -3.04854 D37 -0.92925 0.00001 0.00000 0.01082 0.01063 -0.91862 D38 1.10365 -0.00002 0.00000 0.01392 0.01391 1.11757 D39 -0.62184 0.00001 0.00000 -0.09052 -0.09049 -0.71232 D40 -2.74710 -0.00005 0.00000 -0.09572 -0.09558 -2.84268 D41 1.52147 -0.00008 0.00000 -0.09977 -0.09988 1.42159 D42 -2.75529 -0.00001 0.00000 -0.08988 -0.08984 -2.84513 D43 1.40263 -0.00006 0.00000 -0.09507 -0.09494 1.30769 D44 -0.61199 -0.00010 0.00000 -0.09913 -0.09923 -0.71122 D45 1.49681 0.00002 0.00000 -0.09300 -0.09314 1.40367 D46 -0.62846 -0.00004 0.00000 -0.09819 -0.09824 -0.72669 D47 -2.64307 -0.00007 0.00000 -0.10225 -0.10253 -2.74561 D48 -1.63564 0.00005 0.00000 0.01050 0.01051 -1.62513 D49 0.45367 0.00009 0.00000 0.01093 0.01092 0.46459 D50 2.56864 0.00015 0.00000 0.01646 0.01646 2.58511 D51 1.04064 -0.00005 0.00000 0.01067 0.01067 1.05131 D52 3.12995 -0.00001 0.00000 0.01109 0.01108 3.14103 D53 -1.03825 0.00005 0.00000 0.01663 0.01663 -1.02163 D54 1.47933 0.00015 0.00000 -0.00459 -0.00458 1.47475 D55 -2.28191 0.00002 0.00000 -0.00748 -0.00749 -2.28940 D56 -1.31749 0.00000 0.00000 -0.00288 -0.00288 -1.32036 D57 1.20445 -0.00013 0.00000 -0.00577 -0.00578 1.19868 D58 -0.76869 0.00007 0.00000 -0.02090 -0.02088 -0.78957 D59 1.36414 0.00000 0.00000 -0.02764 -0.02763 1.33651 D60 -2.90550 -0.00002 0.00000 -0.02594 -0.02591 -2.93141 D61 -2.89131 -0.00002 0.00000 -0.02332 -0.02330 -2.91461 D62 -0.75848 -0.00010 0.00000 -0.03005 -0.03005 -0.78854 D63 1.25506 -0.00012 0.00000 -0.02835 -0.02834 1.22672 D64 1.33071 -0.00006 0.00000 -0.02739 -0.02738 1.30333 D65 -2.81965 -0.00014 0.00000 -0.03412 -0.03413 -2.85378 D66 -0.80611 -0.00016 0.00000 -0.03242 -0.03241 -0.83852 D67 0.77805 0.00008 0.00000 0.02794 0.02796 0.80600 D68 2.90701 0.00009 0.00000 0.03212 0.03212 2.93914 D69 -1.35493 0.00009 0.00000 0.03390 0.03392 -1.32102 D70 -1.34815 0.00012 0.00000 0.03495 0.03496 -1.31319 D71 0.78082 0.00013 0.00000 0.03912 0.03913 0.81995 D72 2.80206 0.00013 0.00000 0.04090 0.04092 2.84298 D73 2.91212 0.00014 0.00000 0.03284 0.03284 2.94496 D74 -1.24209 0.00014 0.00000 0.03702 0.03701 -1.20509 D75 0.77914 0.00014 0.00000 0.03880 0.03880 0.81794 D76 -0.86306 -0.00007 0.00000 -0.01483 -0.01480 -0.87787 D77 1.24875 -0.00004 0.00000 -0.01440 -0.01439 1.23436 D78 -2.97898 -0.00005 0.00000 -0.01257 -0.01257 -2.99155 D79 -2.99616 -0.00006 0.00000 -0.01849 -0.01846 -3.01462 D80 -0.88434 -0.00003 0.00000 -0.01806 -0.01805 -0.90240 D81 1.17111 -0.00005 0.00000 -0.01623 -0.01623 1.15488 D82 1.27455 -0.00007 0.00000 -0.02007 -0.02005 1.25450 D83 -2.89682 -0.00004 0.00000 -0.01964 -0.01965 -2.91647 D84 -0.84137 -0.00005 0.00000 -0.01782 -0.01782 -0.85919 D85 1.08828 -0.00015 0.00000 0.00050 0.00048 1.08877 D86 -1.46121 -0.00006 0.00000 0.00271 0.00270 -1.45851 D87 -0.98545 -0.00006 0.00000 0.00134 0.00134 -0.98410 D88 2.74824 0.00003 0.00000 0.00355 0.00356 2.75180 D89 -3.10907 -0.00011 0.00000 -0.00262 -0.00263 -3.11169 D90 0.62462 -0.00001 0.00000 -0.00041 -0.00041 0.62421 Item Value Threshold Converged? Maximum Force 0.001638 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.250563 0.001800 NO RMS Displacement 0.053896 0.001200 NO Predicted change in Energy=-2.465253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073916 -0.934972 0.885890 2 6 0 -0.627673 0.346908 0.525400 3 6 0 -1.430673 1.308280 -0.286968 4 6 0 -2.801264 0.716208 -0.655433 5 6 0 -2.665547 -0.757718 -1.068051 6 6 0 -2.152050 -1.615397 0.102342 7 1 0 -3.487723 0.796936 0.209353 8 1 0 -3.637876 -1.145978 -1.420488 9 1 0 -1.770888 -2.584453 -0.280201 10 6 0 0.706951 0.472998 0.914237 11 6 0 1.720635 1.540366 0.757180 12 6 0 2.463390 1.137913 -0.559482 13 6 0 2.840784 -0.358510 -0.672966 14 6 0 1.700700 -1.360781 -0.290335 15 6 0 1.238333 -0.854469 1.037798 16 1 0 1.286619 2.549222 0.663915 17 1 0 1.814744 1.407074 -1.414472 18 1 0 3.163113 -0.570148 -1.707497 19 1 0 0.910335 -1.345885 -1.061937 20 1 0 -2.996800 -1.870213 0.775960 21 1 0 -1.968464 -0.840095 -1.923930 22 1 0 -3.259413 1.302386 -1.471721 23 1 0 -0.870355 1.568889 -1.208536 24 1 0 2.089797 -2.390493 -0.248668 25 1 0 3.713201 -0.558744 -0.023395 26 1 0 3.378818 1.748048 -0.650673 27 1 0 2.428799 1.568184 1.605786 28 1 0 -1.557879 2.257732 0.270055 29 1 0 1.791806 -1.163851 1.910429 30 1 0 -0.825428 -1.406414 1.831777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404387 0.000000 3 C 2.556375 1.492980 0.000000 4 C 2.843555 2.501050 1.537802 0.000000 5 C 2.526380 2.812866 2.530485 1.536597 0.000000 6 C 1.496429 2.520584 3.036418 2.536155 1.539191 7 H 3.046912 2.912439 2.176985 1.107067 2.173634 8 H 3.455111 3.882848 3.489985 2.180129 1.104709 9 H 2.136896 3.247893 3.907577 3.478050 2.181303 10 C 2.270390 1.395820 2.590372 3.851051 4.100960 11 C 3.735422 2.644355 3.327890 4.808564 5.277428 12 C 4.347240 3.370064 3.907303 5.282389 5.491635 13 C 4.252907 3.736829 4.601362 5.743521 5.534902 14 C 3.043570 3.000491 4.114535 4.971404 4.475783 15 C 2.318632 2.277682 3.681859 4.653215 4.436693 16 H 4.214381 2.921282 3.134931 4.670269 5.436467 17 H 4.372780 3.294307 3.437115 4.728739 4.987919 18 H 4.981082 4.494094 5.162293 6.191555 5.866630 19 H 2.810718 2.784000 3.622911 4.265377 3.623935 20 H 2.141084 3.254408 3.699376 2.962548 2.178933 21 H 2.950306 3.034125 2.753975 2.173642 1.106905 22 H 3.916695 3.439112 2.178983 1.104460 2.181664 23 H 3.270685 2.135103 1.109577 2.182063 2.942032 24 H 3.662628 3.934106 5.106477 5.808574 5.094177 25 H 4.887212 4.468172 5.478566 6.668075 6.466785 26 H 5.420928 4.404351 4.843231 6.265631 6.556479 27 H 4.364981 3.464213 4.306460 5.761297 6.205770 28 H 3.287375 2.140498 1.108113 2.186054 3.479999 29 H 3.051955 3.170895 4.617831 5.587000 5.376271 30 H 1.085682 2.195419 3.496422 3.820427 3.495117 6 7 8 9 10 6 C 0.000000 7 H 2.759497 0.000000 8 H 2.178770 2.540441 0.000000 9 H 1.109366 3.823739 2.618226 0.000000 10 C 3.632417 4.265805 5.191295 4.112708 0.000000 11 C 5.038387 5.289593 6.377485 5.502819 1.480371 12 C 5.414888 6.010252 6.571372 5.644742 2.387266 13 C 5.206655 6.493346 6.569012 5.135815 2.786371 14 C 3.881070 5.641380 5.461115 3.680950 2.408584 15 C 3.598443 5.074354 5.468598 3.712866 1.435201 16 H 5.429904 5.106023 6.499991 6.049324 2.170112 17 H 5.212630 5.579000 6.020729 5.484124 2.742734 18 H 5.711307 7.055272 6.831355 5.517152 3.740906 19 H 3.287306 5.054778 4.566699 3.055179 2.693504 20 H 1.110088 2.770512 2.399974 1.768750 4.384920 21 H 2.177285 3.088514 1.770298 2.404925 4.115489 22 H 3.495337 1.770202 2.477972 4.329312 4.702417 23 H 3.674346 3.075213 3.882602 4.350059 2.862697 24 H 4.326344 6.440359 5.977308 3.865682 3.385881 25 H 5.960998 7.331122 7.505667 5.851895 3.313787 26 H 6.516923 6.985245 7.629023 6.739976 3.348667 27 H 5.777518 6.127812 7.302709 6.199896 2.154631 28 H 3.922027 2.421138 4.332385 4.878002 2.954607 29 H 4.362004 5.883178 6.369990 4.416985 2.201950 30 H 2.189645 3.817699 4.307541 2.596559 2.592731 11 12 13 14 15 11 C 0.000000 12 C 1.564369 0.000000 13 C 2.627886 1.547446 0.000000 14 C 3.084532 2.626330 1.565485 0.000000 15 C 2.458983 2.832253 2.395942 1.494682 0.000000 16 H 1.102207 2.207551 3.557751 4.046008 3.424505 17 H 2.177773 1.106435 2.172528 2.989601 3.385330 18 H 3.551006 2.173712 1.104057 2.184514 3.364857 19 H 3.506596 2.972153 2.202916 1.104657 2.181275 20 H 5.821219 6.375414 6.201775 4.843863 4.363101 21 H 5.144355 5.041385 4.992564 4.050001 4.365271 22 H 5.461274 5.797388 6.372519 5.752465 5.583855 23 H 3.252396 3.423575 4.215952 4.004545 3.919853 24 H 4.074268 3.561717 2.207479 1.101562 2.177006 25 H 2.997645 2.174410 1.105960 2.182815 2.708977 26 H 2.185121 1.103897 2.174296 3.551160 3.769046 27 H 1.105623 2.207876 3.012407 3.564301 2.758454 28 H 3.391247 4.255905 5.204060 4.901633 4.253708 29 H 2.940720 3.442325 2.902216 2.211435 1.078672 30 H 4.039889 4.796670 4.562121 3.299510 2.279069 16 17 18 19 20 16 H 0.000000 17 H 2.429632 0.000000 18 H 4.344571 2.411093 0.000000 19 H 4.276916 2.919079 2.468507 0.000000 20 H 6.155618 6.220093 6.767737 4.349539 0.000000 21 H 5.364697 4.429670 5.143228 3.047349 3.067250 22 H 5.175128 5.075560 6.694089 4.956618 3.896976 23 H 3.019877 2.697842 4.592745 3.418809 4.504155 24 H 5.087110 3.981994 2.567849 1.773061 5.214789 25 H 4.002517 3.066541 1.771701 3.090989 6.883533 26 H 2.597560 1.773691 2.556841 3.979317 7.468306 27 H 1.775988 3.086257 4.011176 4.232526 6.476751 28 H 2.886392 3.864691 5.847682 4.566436 4.400723 29 H 3.949167 4.202993 3.914378 3.105654 4.971591 30 H 4.633757 5.042257 5.397616 3.374924 2.458600 21 22 23 24 25 21 H 0.000000 22 H 2.541903 0.000000 23 H 2.742414 2.418241 0.000000 24 H 4.656148 6.614172 5.035926 0.000000 25 H 5.997708 7.360625 5.190410 2.457945 0.000000 26 H 6.075614 6.703645 4.289380 4.353241 2.413830 27 H 6.131446 6.472825 4.336453 4.384638 2.971152 28 H 3.818204 2.615663 1.770148 5.931324 5.983555 29 H 5.380219 6.560190 4.927769 2.501030 2.792416 30 H 3.966431 4.916806 4.254168 3.714189 4.975878 26 27 28 29 30 26 H 0.000000 27 H 2.454892 0.000000 28 H 5.047622 4.260664 0.000000 29 H 4.190108 2.821805 5.061467 0.000000 30 H 5.812819 4.414669 4.049867 2.629627 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100070 -0.847051 -0.905661 2 6 0 0.533879 0.401851 -0.602386 3 6 0 1.276648 1.510237 0.067512 4 6 0 2.731565 1.107573 0.360620 5 6 0 2.802747 -0.333656 0.888750 6 6 0 2.307271 -1.336119 -0.168928 7 1 0 3.336271 1.193890 -0.562678 8 1 0 3.838027 -0.580422 1.184863 9 1 0 2.073444 -2.307320 0.313554 10 6 0 -0.831848 0.345400 -0.885079 11 6 0 -1.949870 1.301660 -0.720481 12 6 0 -2.538081 0.927294 0.679915 13 6 0 -2.726145 -0.587716 0.932830 14 6 0 -1.507736 -1.483748 0.528663 15 6 0 -1.210288 -1.038889 -0.866937 16 1 0 -1.632435 2.357030 -0.737457 17 1 0 -1.863035 1.336332 1.455284 18 1 0 -2.942004 -0.749011 2.003498 19 1 0 -0.668604 -1.317439 1.227567 20 1 0 3.122849 -1.548764 -0.891361 21 1 0 2.187044 -0.423522 1.804213 22 1 0 3.177576 1.806058 1.090707 23 1 0 0.760752 1.780734 1.011886 24 1 0 -1.774328 -2.550527 0.594626 25 1 0 -3.615363 -0.936810 0.375541 26 1 0 -3.509717 1.436373 0.803817 27 1 0 -2.718491 1.180582 -1.505952 28 1 0 1.248156 2.419319 -0.565475 29 1 0 -1.787681 -1.478531 -1.664975 30 1 0 0.838270 -1.418984 -1.790567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7208562 0.6658338 0.5867557 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0376711880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002194 0.001047 -0.000870 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880680766271E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304810 0.002456243 -0.000460472 2 6 0.000561608 -0.002010349 0.001664234 3 6 -0.000111326 -0.000246529 -0.000438439 4 6 -0.000155920 -0.000076748 -0.000393934 5 6 -0.000306838 0.000002762 0.000113106 6 6 -0.000135742 0.000359042 -0.000333643 7 1 0.000017184 0.000080268 -0.000026031 8 1 0.000026632 0.000017590 -0.000033685 9 1 0.000021423 -0.000141835 -0.000097081 10 6 -0.001215295 -0.000897401 -0.000124768 11 6 0.000172214 -0.000546914 -0.000007960 12 6 -0.000104792 0.000180632 -0.000177372 13 6 0.000136211 -0.000110229 0.000129406 14 6 0.000132624 0.000238704 0.000309936 15 6 0.000132232 0.000876429 -0.000501730 16 1 -0.000007692 0.000016902 0.000057351 17 1 -0.000011270 -0.000011504 -0.000033107 18 1 0.000008196 -0.000034104 -0.000026786 19 1 -0.000177522 0.000054870 -0.000044072 20 1 0.000040263 -0.000019439 0.000095897 21 1 0.000018744 0.000057166 0.000068284 22 1 -0.000014995 -0.000077517 -0.000048913 23 1 -0.000014093 0.000184937 -0.000005783 24 1 -0.000046220 -0.000072491 -0.000003246 25 1 0.000045628 -0.000003252 0.000007791 26 1 0.000013673 0.000051252 -0.000035973 27 1 0.000020902 0.000006594 -0.000021014 28 1 -0.000052360 -0.000138272 0.000102776 29 1 0.000219993 -0.000127395 0.000298805 30 1 0.000481728 -0.000069413 -0.000033577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456243 RMS 0.000457319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002404744 RMS 0.000237023 Search for a saddle point. Step number 25 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04014 0.00088 0.00269 0.00308 0.00490 Eigenvalues --- 0.00987 0.01294 0.01489 0.01655 0.02028 Eigenvalues --- 0.02400 0.02830 0.02974 0.03057 0.03069 Eigenvalues --- 0.03124 0.03134 0.03326 0.03375 0.03401 Eigenvalues --- 0.03449 0.03920 0.03982 0.04476 0.04486 Eigenvalues --- 0.04780 0.05828 0.05908 0.06119 0.06640 Eigenvalues --- 0.06664 0.06770 0.06860 0.07086 0.07172 Eigenvalues --- 0.07270 0.07308 0.07516 0.07604 0.07890 Eigenvalues --- 0.08731 0.09036 0.09498 0.09537 0.09769 Eigenvalues --- 0.12226 0.12571 0.13186 0.14042 0.14985 Eigenvalues --- 0.16124 0.16441 0.24029 0.24388 0.24451 Eigenvalues --- 0.24550 0.25147 0.25314 0.25388 0.25405 Eigenvalues --- 0.25433 0.25438 0.25453 0.25551 0.25582 Eigenvalues --- 0.26131 0.26297 0.26859 0.27183 0.27444 Eigenvalues --- 0.27990 0.30434 0.31386 0.34331 0.34543 Eigenvalues --- 0.34834 0.35604 0.36244 0.38115 0.41139 Eigenvalues --- 0.43556 0.44164 0.48182 0.74850 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D14 D8 1 0.37554 0.30111 0.24209 -0.21618 -0.21303 D54 D16 D9 D15 D10 1 0.19548 -0.19283 -0.18557 -0.18335 -0.18045 RFO step: Lambda0=1.476661874D-05 Lambda=-8.74508545D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02511890 RMS(Int)= 0.00029851 Iteration 2 RMS(Cart)= 0.00042934 RMS(Int)= 0.00003171 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65391 -0.00240 0.00000 -0.00475 -0.00473 2.64918 R2 2.82784 0.00047 0.00000 0.00128 0.00130 2.82914 R3 2.05164 0.00011 0.00000 0.00101 0.00101 2.05265 R4 2.82132 0.00063 0.00000 0.00262 0.00262 2.82394 R5 2.63772 -0.00073 0.00000 -0.00351 -0.00351 2.63421 R6 2.90603 0.00008 0.00000 0.00055 0.00052 2.90655 R7 2.09680 0.00004 0.00000 -0.00037 -0.00037 2.09642 R8 2.09403 -0.00006 0.00000 0.00066 0.00066 2.09469 R9 2.90375 -0.00041 0.00000 -0.00172 -0.00171 2.90203 R10 2.09205 -0.00003 0.00000 -0.00001 -0.00001 2.09204 R11 2.08713 0.00000 0.00000 0.00019 0.00019 2.08731 R12 2.90865 -0.00012 0.00000 -0.00142 -0.00143 2.90722 R13 2.08760 -0.00002 0.00000 -0.00031 -0.00031 2.08728 R14 2.09175 -0.00005 0.00000 0.00033 0.00033 2.09208 R15 2.09640 0.00016 0.00000 0.00086 0.00086 2.09726 R16 2.09776 0.00003 0.00000 0.00027 0.00027 2.09803 R17 2.79749 -0.00003 0.00000 0.00012 0.00012 2.79761 R18 2.71214 -0.00060 0.00000 0.00062 0.00062 2.71275 R19 2.95623 0.00005 0.00000 -0.00014 -0.00014 2.95609 R20 2.08287 0.00001 0.00000 0.00029 0.00029 2.08316 R21 2.08933 0.00000 0.00000 0.00007 0.00007 2.08940 R22 2.92425 -0.00002 0.00000 0.00023 0.00022 2.92447 R23 2.09086 0.00003 0.00000 -0.00002 -0.00002 2.09083 R24 2.08606 0.00004 0.00000 0.00010 0.00010 2.08616 R25 2.95834 -0.00008 0.00000 -0.00055 -0.00055 2.95779 R26 2.08636 0.00003 0.00000 0.00014 0.00014 2.08650 R27 2.08996 0.00004 0.00000 -0.00008 -0.00008 2.08988 R28 2.82454 -0.00024 0.00000 -0.00094 -0.00094 2.82360 R29 2.08750 0.00016 0.00000 0.00143 0.00143 2.08893 R30 2.08165 0.00005 0.00000 0.00008 0.00008 2.08173 R31 2.03840 0.00039 0.00000 0.00222 0.00222 2.04062 A1 2.10547 0.00016 0.00000 -0.00164 -0.00175 2.10372 A2 2.14989 -0.00028 0.00000 0.00070 0.00075 2.15064 A3 2.00826 0.00016 0.00000 0.00257 0.00260 2.01086 A4 2.16100 -0.00013 0.00000 -0.00076 -0.00091 2.16008 A5 1.89101 0.00017 0.00000 -0.00038 -0.00035 1.89066 A6 2.22393 -0.00005 0.00000 -0.00048 -0.00046 2.22347 A7 1.94102 0.00028 0.00000 0.00615 0.00597 1.94699 A8 1.90876 0.00001 0.00000 0.00142 0.00146 1.91022 A9 1.91766 -0.00017 0.00000 -0.00464 -0.00458 1.91308 A10 1.91931 -0.00007 0.00000 0.00108 0.00109 1.92040 A11 1.92625 -0.00009 0.00000 -0.00381 -0.00374 1.92251 A12 1.84858 0.00003 0.00000 -0.00053 -0.00055 1.84804 A13 1.93364 -0.00025 0.00000 0.00178 0.00165 1.93528 A14 1.91495 -0.00010 0.00000 -0.00126 -0.00125 1.91371 A15 1.92033 0.00026 0.00000 0.00013 0.00020 1.92053 A16 1.91184 0.00014 0.00000 0.00043 0.00048 1.91232 A17 1.92545 0.00000 0.00000 -0.00070 -0.00066 1.92479 A18 1.85607 -0.00004 0.00000 -0.00049 -0.00052 1.85555 A19 1.93883 -0.00021 0.00000 -0.00187 -0.00199 1.93684 A20 1.92309 0.00000 0.00000 0.00155 0.00158 1.92467 A21 1.91202 0.00009 0.00000 -0.00117 -0.00114 1.91088 A22 1.91812 0.00023 0.00000 0.00225 0.00231 1.92043 A23 1.91387 -0.00008 0.00000 -0.00126 -0.00125 1.91262 A24 1.85611 -0.00002 0.00000 0.00059 0.00057 1.85668 A25 1.96616 0.00020 0.00000 -0.00079 -0.00092 1.96524 A26 1.90732 -0.00007 0.00000 0.00068 0.00072 1.90804 A27 1.91229 -0.00008 0.00000 -0.00137 -0.00132 1.91097 A28 1.91683 -0.00011 0.00000 -0.00085 -0.00080 1.91603 A29 1.91289 0.00003 0.00000 0.00246 0.00249 1.91537 A30 1.84439 0.00002 0.00000 -0.00011 -0.00013 1.84427 A31 2.33271 -0.00033 0.00000 0.00315 0.00315 2.33586 A32 1.86967 0.00063 0.00000 0.00037 0.00037 1.87004 A33 2.00699 -0.00032 0.00000 -0.00330 -0.00330 2.00369 A34 1.80177 0.00026 0.00000 0.00149 0.00148 1.80325 A35 1.98154 -0.00018 0.00000 -0.00050 -0.00050 1.98104 A36 1.95552 0.00004 0.00000 0.00033 0.00034 1.95586 A37 1.92967 -0.00008 0.00000 -0.00006 -0.00006 1.92961 A38 1.92662 -0.00006 0.00000 -0.00010 -0.00009 1.92653 A39 1.86934 0.00002 0.00000 -0.00109 -0.00109 1.86825 A40 2.01119 -0.00026 0.00000 -0.00275 -0.00276 2.00844 A41 1.88541 0.00005 0.00000 0.00135 0.00135 1.88676 A42 1.89766 0.00011 0.00000 0.00022 0.00022 1.89788 A43 1.89817 0.00014 0.00000 0.00055 0.00055 1.89871 A44 1.90306 0.00002 0.00000 0.00090 0.00090 1.90396 A45 1.86279 -0.00005 0.00000 -0.00010 -0.00010 1.86270 A46 2.00820 -0.00013 0.00000 -0.00255 -0.00256 2.00564 A47 1.90211 0.00006 0.00000 0.00081 0.00081 1.90292 A48 1.90116 0.00003 0.00000 0.00050 0.00051 1.90167 A49 1.89538 0.00005 0.00000 -0.00018 -0.00018 1.89520 A50 1.89126 0.00002 0.00000 0.00153 0.00153 1.89279 A51 1.86016 -0.00003 0.00000 0.00007 0.00007 1.86023 A52 1.79835 0.00012 0.00000 0.00126 0.00126 1.79960 A53 1.91952 0.00008 0.00000 -0.00024 -0.00024 1.91928 A54 1.92888 -0.00008 0.00000 0.00126 0.00126 1.93013 A55 1.97661 -0.00012 0.00000 -0.00257 -0.00256 1.97405 A56 1.97393 -0.00002 0.00000 0.00085 0.00085 1.97478 A57 1.86685 0.00002 0.00000 -0.00046 -0.00046 1.86640 A58 1.92981 0.00015 0.00000 0.00017 0.00018 1.92998 A59 2.12341 0.00003 0.00000 -0.00007 -0.00007 2.12334 A60 2.05213 -0.00009 0.00000 -0.00014 -0.00014 2.05199 D1 0.38253 -0.00007 0.00000 0.00351 0.00346 0.38600 D2 -2.63831 0.00003 0.00000 0.01703 0.01698 -2.62133 D3 -2.53727 -0.00031 0.00000 -0.00594 -0.00597 -2.54324 D4 0.72507 -0.00022 0.00000 0.00757 0.00754 0.73261 D5 -0.00498 -0.00004 0.00000 0.02566 0.02564 0.02066 D6 2.13074 -0.00010 0.00000 0.02453 0.02452 2.15526 D7 -2.13923 -0.00016 0.00000 0.02403 0.02403 -2.11519 D8 2.93194 0.00013 0.00000 0.03421 0.03418 2.96612 D9 -1.21553 0.00007 0.00000 0.03308 0.03305 -1.18247 D10 0.79769 0.00001 0.00000 0.03258 0.03257 0.83027 D11 0.01157 0.00004 0.00000 -0.03214 -0.03216 -0.02059 D12 -2.11157 -0.00006 0.00000 -0.03846 -0.03846 -2.15003 D13 2.14954 -0.00001 0.00000 -0.03602 -0.03605 2.11350 D14 3.00869 -0.00006 0.00000 -0.04831 -0.04833 2.96036 D15 0.88556 -0.00016 0.00000 -0.05463 -0.05463 0.83093 D16 -1.13652 -0.00011 0.00000 -0.05218 -0.05221 -1.18873 D17 3.08513 -0.00012 0.00000 -0.00815 -0.00816 3.07697 D18 0.38295 -0.00004 0.00000 -0.00773 -0.00774 0.37521 D19 0.06989 -0.00002 0.00000 0.00601 0.00602 0.07591 D20 -2.63228 0.00007 0.00000 0.00643 0.00644 -2.62584 D21 -0.73340 -0.00005 0.00000 0.03007 0.03008 -0.70332 D22 1.37972 -0.00010 0.00000 0.03094 0.03092 1.41064 D23 -2.86721 -0.00006 0.00000 0.02967 0.02968 -2.83753 D24 1.38358 0.00010 0.00000 0.03666 0.03666 1.42024 D25 -2.78648 0.00005 0.00000 0.03752 0.03749 -2.74899 D26 -0.75023 0.00009 0.00000 0.03626 0.03625 -0.71398 D27 -2.86640 0.00005 0.00000 0.03441 0.03443 -2.83197 D28 -0.75328 0.00000 0.00000 0.03527 0.03527 -0.71801 D29 1.28298 0.00004 0.00000 0.03401 0.03403 1.31700 D30 1.10382 -0.00033 0.00000 -0.00404 -0.00409 1.09973 D31 -3.04944 -0.00018 0.00000 -0.00139 -0.00143 -3.05087 D32 -1.01325 -0.00015 0.00000 -0.00047 -0.00049 -1.01374 D33 -1.01113 -0.00014 0.00000 -0.00389 -0.00391 -1.01504 D34 1.11879 0.00001 0.00000 -0.00125 -0.00125 1.11754 D35 -3.12821 0.00004 0.00000 -0.00032 -0.00031 -3.12852 D36 -3.04854 -0.00017 0.00000 -0.00314 -0.00318 -3.05172 D37 -0.91862 -0.00002 0.00000 -0.00050 -0.00052 -0.91914 D38 1.11757 0.00001 0.00000 0.00043 0.00042 1.11799 D39 -0.71232 -0.00005 0.00000 -0.02588 -0.02587 -0.73820 D40 -2.84268 -0.00001 0.00000 -0.02561 -0.02560 -2.86828 D41 1.42159 0.00001 0.00000 -0.02640 -0.02641 1.39517 D42 -2.84513 -0.00007 0.00000 -0.02812 -0.02811 -2.87325 D43 1.30769 -0.00004 0.00000 -0.02785 -0.02784 1.27986 D44 -0.71122 -0.00002 0.00000 -0.02864 -0.02865 -0.73987 D45 1.40367 -0.00013 0.00000 -0.02941 -0.02942 1.37425 D46 -0.72669 -0.00009 0.00000 -0.02913 -0.02914 -0.75583 D47 -2.74561 -0.00007 0.00000 -0.02993 -0.02995 -2.77556 D48 -1.62513 0.00005 0.00000 0.00218 0.00218 -1.62295 D49 0.46459 0.00002 0.00000 0.00280 0.00280 0.46738 D50 2.58511 -0.00005 0.00000 0.00125 0.00125 2.58636 D51 1.05131 0.00013 0.00000 0.00256 0.00256 1.05387 D52 3.14103 0.00010 0.00000 0.00318 0.00317 -3.13898 D53 -1.02163 0.00003 0.00000 0.00162 0.00162 -1.02001 D54 1.47475 -0.00012 0.00000 0.00299 0.00299 1.47774 D55 -2.28940 -0.00003 0.00000 0.00290 0.00290 -2.28650 D56 -1.32036 0.00001 0.00000 0.00167 0.00167 -1.31869 D57 1.19868 0.00010 0.00000 0.00158 0.00158 1.20026 D58 -0.78957 -0.00020 0.00000 -0.00701 -0.00701 -0.79658 D59 1.33651 -0.00016 0.00000 -0.00714 -0.00715 1.32937 D60 -2.93141 -0.00013 0.00000 -0.00643 -0.00643 -2.93784 D61 -2.91461 -0.00009 0.00000 -0.00727 -0.00727 -2.92188 D62 -0.78854 -0.00005 0.00000 -0.00740 -0.00740 -0.79594 D63 1.22672 -0.00002 0.00000 -0.00668 -0.00668 1.22004 D64 1.30333 -0.00004 0.00000 -0.00583 -0.00583 1.29750 D65 -2.85378 0.00000 0.00000 -0.00596 -0.00596 -2.85974 D66 -0.83852 0.00004 0.00000 -0.00524 -0.00524 -0.84376 D67 0.80600 -0.00004 0.00000 0.00581 0.00581 0.81181 D68 2.93914 -0.00002 0.00000 0.00441 0.00440 2.94354 D69 -1.32102 0.00000 0.00000 0.00520 0.00520 -1.31582 D70 -1.31319 -0.00003 0.00000 0.00553 0.00552 -1.30766 D71 0.81995 -0.00002 0.00000 0.00412 0.00412 0.82407 D72 2.84298 0.00000 0.00000 0.00492 0.00492 2.84790 D73 2.94496 -0.00006 0.00000 0.00485 0.00484 2.94981 D74 -1.20509 -0.00004 0.00000 0.00344 0.00344 -1.20165 D75 0.81794 -0.00002 0.00000 0.00424 0.00424 0.82218 D76 -0.87787 0.00003 0.00000 -0.00359 -0.00359 -0.88146 D77 1.23436 0.00000 0.00000 -0.00600 -0.00600 1.22836 D78 -2.99155 0.00002 0.00000 -0.00594 -0.00594 -2.99749 D79 -3.01462 0.00001 0.00000 -0.00273 -0.00273 -3.01735 D80 -0.90240 -0.00003 0.00000 -0.00514 -0.00514 -0.90754 D81 1.15488 0.00000 0.00000 -0.00508 -0.00508 1.14980 D82 1.25450 0.00000 0.00000 -0.00352 -0.00352 1.25097 D83 -2.91647 -0.00003 0.00000 -0.00593 -0.00593 -2.92240 D84 -0.85919 -0.00001 0.00000 -0.00587 -0.00588 -0.86506 D85 1.08877 0.00020 0.00000 0.00149 0.00149 1.09025 D86 -1.45851 0.00007 0.00000 0.00155 0.00155 -1.45696 D87 -0.98410 0.00009 0.00000 0.00228 0.00228 -0.98182 D88 2.75180 -0.00004 0.00000 0.00235 0.00235 2.75415 D89 -3.11169 0.00017 0.00000 0.00421 0.00421 -3.10749 D90 0.62421 0.00004 0.00000 0.00427 0.00427 0.62849 Item Value Threshold Converged? Maximum Force 0.002405 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.118888 0.001800 NO RMS Displacement 0.025139 0.001200 NO Predicted change in Energy=-3.785455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073298 -0.928502 0.904038 2 6 0 -0.631250 0.353532 0.548707 3 6 0 -1.438518 1.315572 -0.261182 4 6 0 -2.790985 0.710681 -0.674251 5 6 0 -2.631674 -0.762817 -1.076456 6 6 0 -2.147104 -1.609095 0.113414 7 1 0 -3.506681 0.790213 0.166605 8 1 0 -3.588381 -1.160736 -1.459063 9 1 0 -1.770965 -2.587844 -0.250278 10 6 0 0.706357 0.475009 0.921779 11 6 0 1.724884 1.536429 0.755422 12 6 0 2.450969 1.134475 -0.570571 13 6 0 2.825842 -0.362616 -0.685212 14 6 0 1.684885 -1.359910 -0.293473 15 6 0 1.235463 -0.854311 1.038809 16 1 0 1.295643 2.548218 0.670350 17 1 0 1.792358 1.402825 -1.418149 18 1 0 3.139875 -0.576742 -1.721857 19 1 0 0.886222 -1.338704 -1.057429 20 1 0 -3.003692 -1.845592 0.778946 21 1 0 -1.905551 -0.842104 -1.908373 22 1 0 -3.226005 1.290242 -1.507867 23 1 0 -0.863973 1.612657 -1.162492 24 1 0 2.067883 -2.392190 -0.258174 25 1 0 3.702618 -0.563726 -0.041883 26 1 0 3.365321 1.744494 -0.673227 27 1 0 2.442738 1.558588 1.596065 28 1 0 -1.597777 2.247276 0.317825 29 1 0 1.796365 -1.166663 1.907082 30 1 0 -0.819491 -1.405631 1.846266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401883 0.000000 3 C 2.554798 1.494364 0.000000 4 C 2.851029 2.507516 1.538079 0.000000 5 C 2.525538 2.808752 2.531402 1.535691 0.000000 6 C 1.497115 2.517776 3.032506 2.533053 1.538436 7 H 3.069062 2.933393 2.176304 1.107061 2.173187 8 H 3.458875 3.881851 3.491265 2.180360 1.104543 9 H 2.138363 3.254077 3.917563 3.478572 2.180393 10 C 2.266568 1.393962 2.589678 3.851526 4.082598 11 C 3.731996 2.644493 3.330071 4.808211 5.255655 12 C 4.341751 3.370865 3.905973 5.260079 5.448752 13 C 4.248439 3.739908 4.602269 5.718464 5.486138 14 C 3.037716 3.001605 4.112772 4.946286 4.427444 15 C 2.313881 2.276774 3.680835 4.647156 4.408794 16 H 4.213558 2.923074 3.140510 4.678143 5.425689 17 H 4.363441 3.292934 3.432892 4.694623 4.937491 18 H 4.976935 4.499140 5.164892 6.158737 5.810503 19 H 2.802737 2.783174 3.617127 4.227133 3.564772 20 H 2.140823 3.243090 3.677580 2.948144 2.180210 21 H 2.934240 3.015068 2.754437 2.172140 1.107080 22 H 3.921002 3.440883 2.179444 1.104558 2.180457 23 H 3.282050 2.137232 1.109379 2.182960 2.962270 24 H 3.655152 3.933874 5.103172 5.780097 5.040861 25 H 4.882336 4.469068 5.478242 6.647622 6.421311 26 H 5.416088 4.404597 4.840519 6.242506 6.512538 27 H 4.361998 3.463888 4.309590 5.767594 6.187160 28 H 3.271741 2.138632 1.108460 2.183823 3.474712 29 H 3.049226 3.170092 4.618151 5.588513 5.354635 30 H 1.086215 2.194025 3.497067 3.836479 3.498503 6 7 8 9 10 6 C 0.000000 7 H 2.758252 0.000000 8 H 2.179676 2.540801 0.000000 9 H 1.109820 3.820702 2.607834 0.000000 10 C 3.624801 4.291774 5.175794 4.109977 0.000000 11 C 5.029790 5.317218 6.356840 5.499274 1.480434 12 C 5.397896 6.012947 6.521591 5.637639 2.388656 13 C 5.188613 6.492723 6.509845 5.125567 2.788593 14 C 3.861578 5.638001 5.404221 3.667777 2.408585 15 C 3.587174 5.094421 5.440839 3.702093 1.435528 16 H 5.426411 5.138740 6.491873 6.052336 2.169947 17 H 5.190058 5.564760 5.960358 5.476005 2.741442 18 H 5.690880 7.043547 6.758664 5.506944 3.743929 19 H 3.262675 5.032707 4.496115 3.045076 2.690570 20 H 1.110228 2.752349 2.412379 1.769139 4.378362 21 H 2.175832 3.087654 1.770684 2.411432 4.070210 22 H 3.492668 1.769934 2.478102 4.328767 4.693747 23 H 3.695138 3.070312 3.898982 4.393060 2.846817 24 H 4.303188 6.433031 5.912016 3.843839 3.386277 25 H 5.944423 7.338297 7.451408 5.839571 3.314392 26 H 6.500169 6.988589 7.577062 6.732717 3.350482 27 H 5.770539 6.166793 7.287175 6.193317 2.154954 28 H 3.900659 2.406203 4.328322 4.871460 2.968960 29 H 4.354760 5.914466 6.350311 4.404520 2.203185 30 H 2.192426 3.855383 4.318787 2.588131 2.592237 11 12 13 14 15 11 C 0.000000 12 C 1.564296 0.000000 13 C 2.625625 1.547564 0.000000 14 C 3.080675 2.624047 1.565195 0.000000 15 C 2.456721 2.832460 2.396522 1.494184 0.000000 16 H 1.102362 2.207562 3.556967 4.043999 3.422950 17 H 2.178718 1.106421 2.173032 2.984820 3.382520 18 H 3.550296 2.174469 1.104128 2.184177 3.365280 19 H 3.500881 2.966830 2.203047 1.105414 2.179637 20 H 5.813609 6.360450 6.190835 4.834121 4.361261 21 H 5.092473 4.967479 4.910408 3.970801 4.307204 22 H 5.449256 5.755938 6.327207 5.710945 5.566809 23 H 3.222791 3.401157 4.212390 4.010988 3.916540 24 H 4.071741 3.561140 2.208174 1.101606 2.177191 25 H 2.992954 2.174862 1.105918 2.183679 2.709094 26 H 2.185260 1.103948 2.175108 3.550409 3.771094 27 H 1.105661 2.207771 3.006996 3.558416 2.755019 28 H 3.425912 4.291843 5.233166 4.915419 4.262266 29 H 2.939070 3.444199 2.902809 2.211835 1.079848 30 H 4.039740 4.794700 4.559025 3.294309 2.275692 16 17 18 19 20 16 H 0.000000 17 H 2.433203 0.000000 18 H 4.346173 2.413861 0.000000 19 H 4.273290 2.909842 2.470021 0.000000 20 H 6.148303 6.195283 6.753326 4.331355 0.000000 21 H 5.328389 4.353683 5.055841 2.960526 3.071577 22 H 5.174208 5.020428 6.637458 4.901496 3.887466 23 H 2.983039 2.676842 4.597516 3.432893 4.506336 24 H 5.085877 3.977888 2.566591 1.773404 5.205311 25 H 3.998124 3.067658 1.771768 3.092574 6.876884 26 H 2.595137 1.773657 2.557067 3.974878 7.453982 27 H 1.775427 3.087514 4.006775 4.225881 6.474544 28 H 2.930310 3.901246 5.880538 4.573929 4.352102 29 H 3.947222 4.202314 3.914361 3.105846 4.977367 30 H 4.635676 5.036426 5.393991 3.368290 2.470521 21 22 23 24 25 21 H 0.000000 22 H 2.539862 0.000000 23 H 2.768948 2.408824 0.000000 24 H 4.573194 6.568659 5.045034 0.000000 25 H 5.917165 7.320664 5.181328 2.462199 0.000000 26 H 5.999847 6.659471 4.259541 4.355201 2.416660 27 H 6.078818 6.468466 4.306611 4.380339 2.962160 28 H 3.820333 2.626822 1.769900 5.940832 6.010434 29 H 5.326088 6.551523 4.921818 2.502793 2.792095 30 H 3.948975 4.930441 4.262003 3.706601 4.972261 26 27 28 29 30 26 H 0.000000 27 H 2.456706 0.000000 28 H 5.085992 4.293478 0.000000 29 H 4.194574 2.818071 5.069607 0.000000 30 H 5.812382 4.414899 4.035541 2.627452 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098595 -0.840432 -0.922640 2 6 0 0.535552 0.407966 -0.623040 3 6 0 1.281236 1.516065 0.047182 4 6 0 2.722739 1.101878 0.388067 5 6 0 2.769318 -0.343465 0.904941 6 6 0 2.301208 -1.330874 -0.177964 7 1 0 3.359471 1.194179 -0.512842 8 1 0 3.792183 -0.599573 1.233836 9 1 0 2.071660 -2.313628 0.283775 10 6 0 -0.831041 0.348203 -0.891337 11 6 0 -1.952840 1.298236 -0.716153 12 6 0 -2.525621 0.924038 0.690588 13 6 0 -2.711076 -0.591801 0.941178 14 6 0 -1.492399 -1.482495 0.527264 15 6 0 -1.206301 -1.037246 -0.870049 16 1 0 -1.641255 2.355409 -0.738538 17 1 0 -1.842220 1.331346 1.459504 18 1 0 -2.919600 -0.756669 2.012829 19 1 0 -0.647284 -1.310886 1.218835 20 1 0 3.127894 -1.521791 -0.894028 21 1 0 2.121568 -0.437408 1.797813 22 1 0 3.146868 1.791181 1.139748 23 1 0 0.744182 1.817471 0.969922 24 1 0 -1.752069 -2.550804 0.596729 25 1 0 -3.603274 -0.940779 0.388681 26 1 0 -3.495572 1.433614 0.825604 27 1 0 -2.728775 1.172558 -1.493723 28 1 0 1.285592 2.410699 -0.607260 29 1 0 -1.789282 -1.478799 -1.664552 30 1 0 0.833698 -1.416553 -1.804557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7113881 0.6696899 0.5913077 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3448156101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001241 0.000263 -0.000118 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880431228316E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093941 -0.000996753 0.000219204 2 6 -0.000075082 0.000707833 -0.000919840 3 6 0.000129244 0.000276314 0.000302237 4 6 -0.000020011 0.000155391 -0.000058379 5 6 -0.000084145 -0.000107625 -0.000018706 6 6 0.000135371 -0.000221877 0.000219077 7 1 -0.000045422 0.000011400 -0.000026670 8 1 -0.000007196 -0.000014200 0.000057756 9 1 -0.000002237 0.000051641 0.000070171 10 6 0.000233887 -0.000021715 0.000542302 11 6 0.000021772 0.000109144 -0.000140721 12 6 0.000021828 -0.000007958 0.000055421 13 6 -0.000011601 -0.000001140 -0.000044635 14 6 -0.000008278 0.000001006 -0.000145805 15 6 -0.000123836 0.000093103 0.000123468 16 1 0.000002264 -0.000007268 0.000014770 17 1 -0.000015471 -0.000020192 0.000033027 18 1 0.000024751 0.000023430 0.000013873 19 1 0.000111225 -0.000006318 0.000001572 20 1 -0.000012477 0.000034816 -0.000060311 21 1 -0.000038441 -0.000031859 -0.000066766 22 1 0.000053564 0.000012860 -0.000000393 23 1 -0.000031364 -0.000057741 0.000030017 24 1 0.000015649 0.000021187 0.000025255 25 1 -0.000015042 -0.000028282 0.000011717 26 1 -0.000015016 -0.000009544 -0.000034122 27 1 0.000004445 -0.000063314 -0.000024238 28 1 0.000037366 0.000017865 -0.000005770 29 1 -0.000114469 0.000046382 -0.000129893 30 1 -0.000077335 0.000033412 -0.000043621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996753 RMS 0.000191468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933242 RMS 0.000094112 Search for a saddle point. Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04065 0.00047 0.00263 0.00321 0.00482 Eigenvalues --- 0.01027 0.01307 0.01497 0.01651 0.02023 Eigenvalues --- 0.02398 0.02837 0.02977 0.03057 0.03069 Eigenvalues --- 0.03124 0.03134 0.03327 0.03374 0.03401 Eigenvalues --- 0.03450 0.03919 0.03983 0.04477 0.04491 Eigenvalues --- 0.04780 0.05830 0.05912 0.06121 0.06642 Eigenvalues --- 0.06666 0.06770 0.06860 0.07089 0.07174 Eigenvalues --- 0.07271 0.07309 0.07530 0.07607 0.07900 Eigenvalues --- 0.08765 0.09047 0.09501 0.09539 0.09777 Eigenvalues --- 0.12233 0.12567 0.13225 0.14081 0.15034 Eigenvalues --- 0.16135 0.16446 0.24039 0.24391 0.24451 Eigenvalues --- 0.24553 0.25151 0.25315 0.25390 0.25405 Eigenvalues --- 0.25433 0.25438 0.25454 0.25555 0.25589 Eigenvalues --- 0.26139 0.26296 0.26862 0.27202 0.27445 Eigenvalues --- 0.28049 0.30436 0.31390 0.34340 0.34559 Eigenvalues --- 0.34832 0.35607 0.36265 0.38119 0.41172 Eigenvalues --- 0.43592 0.44167 0.48207 0.74831 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D8 D14 1 -0.37094 -0.30279 -0.23695 0.21454 0.21370 D54 D16 D9 D10 D15 1 -0.19918 0.18950 0.18532 0.18060 0.18040 RFO step: Lambda0=7.544142031D-08 Lambda=-1.48909555D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00553645 RMS(Int)= 0.00002100 Iteration 2 RMS(Cart)= 0.00002596 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64918 0.00093 0.00000 0.00292 0.00292 2.65210 R2 2.82914 -0.00015 0.00000 -0.00104 -0.00103 2.82810 R3 2.05265 -0.00007 0.00000 -0.00052 -0.00052 2.05213 R4 2.82394 -0.00015 0.00000 -0.00145 -0.00146 2.82248 R5 2.63421 0.00022 0.00000 0.00095 0.00095 2.63516 R6 2.90655 0.00015 0.00000 0.00059 0.00058 2.90712 R7 2.09642 -0.00006 0.00000 -0.00020 -0.00020 2.09622 R8 2.09469 0.00001 0.00000 0.00010 0.00010 2.09479 R9 2.90203 0.00031 0.00000 0.00113 0.00112 2.90316 R10 2.09204 0.00001 0.00000 -0.00012 -0.00012 2.09192 R11 2.08731 -0.00001 0.00000 0.00010 0.00010 2.08741 R12 2.90722 0.00020 0.00000 0.00054 0.00054 2.90776 R13 2.08728 -0.00001 0.00000 0.00003 0.00003 2.08731 R14 2.09208 0.00003 0.00000 0.00003 0.00003 2.09211 R15 2.09726 -0.00007 0.00000 -0.00075 -0.00075 2.09650 R16 2.09803 -0.00003 0.00000 0.00011 0.00011 2.09814 R17 2.79761 0.00005 0.00000 0.00036 0.00036 2.79798 R18 2.71275 -0.00017 0.00000 -0.00082 -0.00082 2.71194 R19 2.95609 -0.00003 0.00000 -0.00032 -0.00032 2.95577 R20 2.08316 -0.00001 0.00000 -0.00015 -0.00015 2.08301 R21 2.08940 -0.00002 0.00000 0.00005 0.00005 2.08945 R22 2.92447 -0.00002 0.00000 -0.00025 -0.00025 2.92422 R23 2.09083 -0.00002 0.00000 -0.00004 -0.00004 2.09080 R24 2.08616 -0.00001 0.00000 -0.00006 -0.00006 2.08610 R25 2.95779 -0.00002 0.00000 -0.00008 -0.00008 2.95771 R26 2.08650 -0.00001 0.00000 -0.00003 -0.00003 2.08647 R27 2.08988 0.00000 0.00000 -0.00001 -0.00001 2.08987 R28 2.82360 0.00014 0.00000 0.00075 0.00075 2.82435 R29 2.08893 -0.00008 0.00000 -0.00068 -0.00068 2.08825 R30 2.08173 -0.00001 0.00000 0.00002 0.00002 2.08175 R31 2.04062 -0.00018 0.00000 -0.00076 -0.00076 2.03985 A1 2.10372 -0.00003 0.00000 -0.00099 -0.00100 2.10271 A2 2.15064 0.00004 0.00000 0.00008 0.00008 2.15072 A3 2.01086 -0.00002 0.00000 0.00000 0.00000 2.01087 A4 2.16008 0.00012 0.00000 0.00219 0.00216 2.16224 A5 1.89066 -0.00018 0.00000 -0.00151 -0.00152 1.88914 A6 2.22347 0.00008 0.00000 0.00060 0.00059 2.22407 A7 1.94699 -0.00013 0.00000 0.00023 0.00019 1.94718 A8 1.91022 -0.00002 0.00000 0.00020 0.00022 1.91044 A9 1.91308 0.00009 0.00000 -0.00016 -0.00016 1.91293 A10 1.92040 0.00006 0.00000 -0.00050 -0.00049 1.91991 A11 1.92251 0.00003 0.00000 0.00014 0.00015 1.92267 A12 1.84804 -0.00001 0.00000 0.00008 0.00008 1.84811 A13 1.93528 0.00012 0.00000 0.00269 0.00267 1.93795 A14 1.91371 -0.00001 0.00000 0.00011 0.00011 1.91382 A15 1.92053 -0.00007 0.00000 -0.00137 -0.00135 1.91917 A16 1.91232 -0.00008 0.00000 -0.00044 -0.00043 1.91189 A17 1.92479 0.00002 0.00000 -0.00112 -0.00112 1.92367 A18 1.85555 0.00002 0.00000 0.00001 0.00000 1.85555 A19 1.93684 0.00010 0.00000 0.00134 0.00133 1.93817 A20 1.92467 0.00001 0.00000 -0.00070 -0.00070 1.92397 A21 1.91088 -0.00005 0.00000 -0.00004 -0.00003 1.91085 A22 1.92043 -0.00007 0.00000 -0.00087 -0.00086 1.91958 A23 1.91262 -0.00001 0.00000 0.00016 0.00016 1.91278 A24 1.85668 0.00001 0.00000 0.00005 0.00005 1.85673 A25 1.96524 -0.00007 0.00000 -0.00135 -0.00137 1.96387 A26 1.90804 0.00003 0.00000 0.00128 0.00129 1.90932 A27 1.91097 0.00002 0.00000 0.00000 0.00000 1.91097 A28 1.91603 0.00005 0.00000 0.00137 0.00138 1.91741 A29 1.91537 -0.00002 0.00000 -0.00144 -0.00144 1.91393 A30 1.84427 -0.00001 0.00000 0.00025 0.00025 1.84452 A31 2.33586 0.00008 0.00000 -0.00152 -0.00152 2.33434 A32 1.87004 -0.00012 0.00000 0.00007 0.00007 1.87011 A33 2.00369 0.00003 0.00000 0.00073 0.00073 2.00442 A34 1.80325 0.00003 0.00000 0.00034 0.00034 1.80359 A35 1.98104 0.00000 0.00000 0.00004 0.00004 1.98108 A36 1.95586 -0.00003 0.00000 -0.00077 -0.00077 1.95508 A37 1.92961 0.00001 0.00000 0.00036 0.00036 1.92997 A38 1.92653 -0.00004 0.00000 -0.00048 -0.00048 1.92605 A39 1.86825 0.00002 0.00000 0.00049 0.00049 1.86874 A40 2.00844 0.00001 0.00000 0.00006 0.00006 2.00850 A41 1.88676 0.00000 0.00000 -0.00008 -0.00008 1.88668 A42 1.89788 0.00000 0.00000 0.00022 0.00022 1.89810 A43 1.89871 -0.00001 0.00000 -0.00016 -0.00015 1.89856 A44 1.90396 0.00000 0.00000 -0.00004 -0.00004 1.90393 A45 1.86270 0.00000 0.00000 -0.00002 -0.00002 1.86268 A46 2.00564 -0.00002 0.00000 -0.00016 -0.00016 2.00548 A47 1.90292 0.00001 0.00000 -0.00016 -0.00016 1.90276 A48 1.90167 0.00001 0.00000 0.00032 0.00032 1.90199 A49 1.89520 0.00001 0.00000 0.00021 0.00021 1.89541 A50 1.89279 0.00000 0.00000 -0.00009 -0.00009 1.89270 A51 1.86023 -0.00001 0.00000 -0.00011 -0.00011 1.86012 A52 1.79960 0.00002 0.00000 0.00012 0.00012 1.79972 A53 1.91928 -0.00005 0.00000 -0.00032 -0.00032 1.91896 A54 1.93013 -0.00001 0.00000 -0.00037 -0.00037 1.92976 A55 1.97405 0.00004 0.00000 0.00110 0.00110 1.97516 A56 1.97478 -0.00001 0.00000 -0.00082 -0.00082 1.97396 A57 1.86640 0.00001 0.00000 0.00025 0.00025 1.86664 A58 1.92998 0.00001 0.00000 0.00079 0.00079 1.93077 A59 2.12334 0.00000 0.00000 0.00005 0.00006 2.12340 A60 2.05199 -0.00003 0.00000 -0.00082 -0.00082 2.05116 D1 0.38600 -0.00003 0.00000 0.00247 0.00247 0.38847 D2 -2.62133 -0.00014 0.00000 -0.00706 -0.00706 -2.62839 D3 -2.54324 0.00008 0.00000 0.00775 0.00775 -2.53549 D4 0.73261 -0.00003 0.00000 -0.00178 -0.00178 0.73084 D5 0.02066 0.00005 0.00000 0.00820 0.00820 0.02886 D6 2.15526 0.00009 0.00000 0.00996 0.00996 2.16521 D7 -2.11519 0.00011 0.00000 0.01098 0.01098 -2.10421 D8 2.96612 -0.00004 0.00000 0.00335 0.00335 2.96946 D9 -1.18247 -0.00001 0.00000 0.00510 0.00510 -1.17737 D10 0.83027 0.00001 0.00000 0.00612 0.00612 0.83639 D11 -0.02059 -0.00002 0.00000 -0.01386 -0.01387 -0.03446 D12 -2.15003 0.00002 0.00000 -0.01353 -0.01353 -2.16356 D13 2.11350 0.00000 0.00000 -0.01365 -0.01366 2.09984 D14 2.96036 0.00009 0.00000 -0.00259 -0.00258 2.95778 D15 0.83093 0.00013 0.00000 -0.00225 -0.00224 0.82868 D16 -1.18873 0.00011 0.00000 -0.00237 -0.00237 -1.19110 D17 3.07697 0.00008 0.00000 0.00109 0.00108 3.07805 D18 0.37521 0.00011 0.00000 0.00284 0.00283 0.37805 D19 0.07591 -0.00004 0.00000 -0.00903 -0.00903 0.06688 D20 -2.62584 -0.00001 0.00000 -0.00728 -0.00728 -2.63312 D21 -0.70332 0.00011 0.00000 0.01453 0.01452 -0.68879 D22 1.41064 0.00008 0.00000 0.01579 0.01579 1.42643 D23 -2.83753 0.00005 0.00000 0.01507 0.01507 -2.82246 D24 1.42024 0.00003 0.00000 0.01459 0.01459 1.43483 D25 -2.74899 0.00000 0.00000 0.01586 0.01586 -2.73313 D26 -0.71398 -0.00003 0.00000 0.01514 0.01514 -0.69884 D27 -2.83197 0.00007 0.00000 0.01448 0.01448 -2.81748 D28 -0.71801 0.00003 0.00000 0.01575 0.01575 -0.70226 D29 1.31700 0.00001 0.00000 0.01503 0.01503 1.33203 D30 1.09973 0.00000 0.00000 -0.00428 -0.00430 1.09544 D31 -3.05087 -0.00001 0.00000 -0.00495 -0.00496 -3.05583 D32 -1.01374 -0.00002 0.00000 -0.00532 -0.00533 -1.01907 D33 -1.01504 -0.00001 0.00000 -0.00587 -0.00588 -1.02092 D34 1.11754 -0.00002 0.00000 -0.00654 -0.00654 1.11100 D35 -3.12852 -0.00003 0.00000 -0.00691 -0.00691 -3.13542 D36 -3.05172 0.00001 0.00000 -0.00496 -0.00497 -3.05669 D37 -0.91914 0.00000 0.00000 -0.00563 -0.00564 -0.92477 D38 1.11799 -0.00002 0.00000 -0.00600 -0.00600 1.11199 D39 -0.73820 0.00007 0.00000 -0.00633 -0.00633 -0.74453 D40 -2.86828 0.00004 0.00000 -0.00803 -0.00803 -2.87631 D41 1.39517 0.00003 0.00000 -0.00830 -0.00830 1.38688 D42 -2.87325 0.00003 0.00000 -0.00575 -0.00575 -2.87900 D43 1.27986 0.00001 0.00000 -0.00745 -0.00745 1.27241 D44 -0.73987 0.00000 0.00000 -0.00772 -0.00772 -0.74759 D45 1.37425 0.00007 0.00000 -0.00540 -0.00541 1.36884 D46 -0.75583 0.00004 0.00000 -0.00710 -0.00711 -0.76294 D47 -2.77556 0.00003 0.00000 -0.00737 -0.00737 -2.78294 D48 -1.62295 0.00001 0.00000 0.00065 0.00065 -1.62230 D49 0.46738 0.00005 0.00000 0.00132 0.00132 0.46871 D50 2.58636 0.00005 0.00000 0.00140 0.00140 2.58776 D51 1.05387 -0.00005 0.00000 -0.00137 -0.00137 1.05250 D52 -3.13898 -0.00002 0.00000 -0.00070 -0.00070 -3.13968 D53 -1.02001 -0.00001 0.00000 -0.00062 -0.00062 -1.02063 D54 1.47774 0.00009 0.00000 0.00022 0.00022 1.47796 D55 -2.28650 0.00005 0.00000 -0.00002 -0.00003 -2.28653 D56 -1.31869 0.00010 0.00000 0.00220 0.00220 -1.31649 D57 1.20026 0.00005 0.00000 0.00196 0.00196 1.20222 D58 -0.79658 0.00002 0.00000 -0.00009 -0.00009 -0.79667 D59 1.32937 0.00002 0.00000 -0.00031 -0.00031 1.32905 D60 -2.93784 0.00002 0.00000 -0.00026 -0.00026 -2.93810 D61 -2.92188 0.00000 0.00000 -0.00052 -0.00052 -2.92240 D62 -0.79594 -0.00001 0.00000 -0.00074 -0.00074 -0.79667 D63 1.22004 0.00000 0.00000 -0.00068 -0.00068 1.21936 D64 1.29750 -0.00001 0.00000 -0.00104 -0.00104 1.29646 D65 -2.85974 -0.00002 0.00000 -0.00126 -0.00126 -2.86100 D66 -0.84376 -0.00001 0.00000 -0.00121 -0.00121 -0.84497 D67 0.81181 0.00002 0.00000 0.00108 0.00108 0.81289 D68 2.94354 0.00003 0.00000 0.00111 0.00111 2.94465 D69 -1.31582 0.00003 0.00000 0.00107 0.00107 -1.31475 D70 -1.30766 0.00002 0.00000 0.00126 0.00126 -1.30640 D71 0.82407 0.00002 0.00000 0.00129 0.00129 0.82536 D72 2.84790 0.00002 0.00000 0.00125 0.00125 2.84915 D73 2.94981 0.00002 0.00000 0.00138 0.00138 2.95119 D74 -1.20165 0.00003 0.00000 0.00142 0.00142 -1.20023 D75 0.82218 0.00003 0.00000 0.00137 0.00137 0.82356 D76 -0.88146 0.00000 0.00000 -0.00025 -0.00025 -0.88171 D77 1.22836 0.00003 0.00000 0.00095 0.00095 1.22931 D78 -2.99749 0.00001 0.00000 0.00083 0.00083 -2.99666 D79 -3.01735 0.00000 0.00000 -0.00009 -0.00009 -3.01744 D80 -0.90754 0.00003 0.00000 0.00112 0.00112 -0.90642 D81 1.14980 0.00001 0.00000 0.00099 0.00099 1.15079 D82 1.25097 0.00000 0.00000 -0.00002 -0.00002 1.25095 D83 -2.92240 0.00003 0.00000 0.00118 0.00118 -2.92122 D84 -0.86506 0.00001 0.00000 0.00106 0.00106 -0.86400 D85 1.09025 -0.00002 0.00000 -0.00097 -0.00097 1.08928 D86 -1.45696 0.00001 0.00000 -0.00106 -0.00106 -1.45802 D87 -0.98182 0.00001 0.00000 -0.00121 -0.00121 -0.98303 D88 2.75415 0.00004 0.00000 -0.00130 -0.00130 2.75285 D89 -3.10749 -0.00003 0.00000 -0.00176 -0.00176 -3.10925 D90 0.62849 0.00000 0.00000 -0.00185 -0.00185 0.62664 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.025423 0.001800 NO RMS Displacement 0.005535 0.001200 NO Predicted change in Energy=-7.441010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072479 -0.931582 0.903059 2 6 0 -0.630874 0.351664 0.545454 3 6 0 -1.440222 1.317504 -0.256377 4 6 0 -2.789644 0.711026 -0.678120 5 6 0 -2.631000 -0.764483 -1.075460 6 6 0 -2.150884 -1.609520 0.117464 7 1 0 -3.512276 0.794180 0.156345 8 1 0 -3.587626 -1.161874 -1.458855 9 1 0 -1.782878 -2.592811 -0.241043 10 6 0 0.706717 0.473193 0.920441 11 6 0 1.724183 1.535887 0.754029 12 6 0 2.451339 1.134853 -0.571456 13 6 0 2.828395 -0.361574 -0.685836 14 6 0 1.688110 -1.360284 -0.295930 15 6 0 1.236123 -0.855644 1.036294 16 1 0 1.293889 2.547163 0.669212 17 1 0 1.792569 1.401984 -1.419270 18 1 0 3.144242 -0.574877 -1.722081 19 1 0 0.891446 -1.340418 -1.061486 20 1 0 -3.009087 -1.835360 0.784713 21 1 0 -1.903362 -0.847128 -1.905748 22 1 0 -3.216827 1.288542 -1.517260 23 1 0 -0.865571 1.625472 -1.153826 24 1 0 2.072882 -2.391874 -0.259500 25 1 0 3.704498 -0.561946 -0.041368 26 1 0 3.364802 1.746153 -0.674078 27 1 0 2.441839 1.557985 1.594877 28 1 0 -1.604284 2.243003 0.331278 29 1 0 1.795933 -1.168836 1.904465 30 1 0 -0.817876 -1.407371 1.845430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403431 0.000000 3 C 2.556935 1.493594 0.000000 4 C 2.854286 2.507303 1.538384 0.000000 5 C 2.524172 2.806003 2.534466 1.536286 0.000000 6 C 1.496568 2.517906 3.035171 2.534936 1.538722 7 H 3.080333 2.941039 2.176607 1.106998 2.173344 8 H 3.457981 3.879490 3.493510 2.180384 1.104557 9 H 2.138531 3.258163 3.925329 3.481372 2.181363 10 C 2.266988 1.394465 2.589808 3.851818 4.081154 11 C 3.732551 2.644273 3.328974 4.806879 5.254175 12 C 4.342999 3.370594 3.908565 5.259174 5.449005 13 C 4.250448 3.740498 4.607041 5.719519 5.488090 14 C 3.040100 3.002728 4.118078 4.948401 4.429148 15 C 2.313690 2.276882 3.681900 4.647631 4.407091 16 H 4.213793 2.922369 3.137537 4.675676 5.423618 17 H 4.364315 3.291867 3.436625 4.692910 4.937585 18 H 4.979893 4.500188 5.171722 6.160715 5.814421 19 H 2.807772 2.786190 3.626213 4.231527 3.569246 20 H 2.140390 3.239787 3.672296 2.944846 2.179444 21 H 2.930340 3.010768 2.760535 2.172650 1.107097 22 H 3.922388 3.437977 2.178760 1.104611 2.180205 23 H 3.288178 2.136638 1.109272 2.182789 2.972333 24 H 3.657498 3.935130 5.108952 5.783373 5.043877 25 H 4.883450 4.469283 5.481487 6.648293 6.422531 26 H 5.417295 4.404234 4.842155 6.240891 6.512606 27 H 4.361993 3.463821 4.307594 5.766478 6.185325 28 H 3.269211 2.137887 1.108514 2.184243 3.475346 29 H 3.047440 3.169893 4.617772 5.588483 5.351746 30 H 1.085938 2.195248 3.497120 3.839763 3.497474 6 7 8 9 10 6 C 0.000000 7 H 2.762729 0.000000 8 H 2.179311 2.537853 0.000000 9 H 1.109422 3.823669 2.605333 0.000000 10 C 3.626065 4.299625 5.174541 4.116735 0.000000 11 C 5.031396 5.322393 6.355320 5.507794 1.480625 12 C 5.402467 6.017513 6.521620 5.650951 2.388987 13 C 5.195756 6.499935 6.511787 5.141994 2.788993 14 C 3.869223 5.647148 5.406029 3.683734 2.409218 15 C 3.589484 5.103286 5.439494 3.709947 1.435096 16 H 5.426684 5.141518 6.489593 6.059240 2.170078 17 H 5.194375 5.567169 5.959986 5.489119 2.741528 18 H 5.700243 7.050677 6.762537 5.526486 3.744717 19 H 3.273853 5.043054 4.500207 3.064902 2.692832 20 H 1.110287 2.750005 2.412859 1.769038 4.376647 21 H 2.176211 3.087835 1.770741 2.415195 4.067321 22 H 3.493898 1.769926 2.479001 4.330109 4.690562 23 H 3.705858 3.068004 3.907931 4.412317 2.846475 24 H 4.312120 6.443436 5.915463 3.861037 3.386337 25 H 5.950474 7.345747 7.452802 5.854535 3.314104 26 H 6.504604 6.992143 7.576857 6.746313 3.350871 27 H 5.771389 6.172865 7.285421 6.200640 2.154596 28 H 3.896975 2.402108 4.327980 4.872837 2.969859 29 H 4.354875 5.923381 6.347808 4.408945 2.202489 30 H 2.191721 3.867768 4.318574 2.586478 2.591623 11 12 13 14 15 11 C 0.000000 12 C 1.564127 0.000000 13 C 2.625425 1.547433 0.000000 14 C 3.080831 2.623764 1.565151 0.000000 15 C 2.457091 2.832611 2.396907 1.494582 0.000000 16 H 1.102282 2.207616 3.556911 4.044138 3.423037 17 H 2.178494 1.106402 2.172787 2.983778 3.381761 18 H 3.550072 2.174219 1.104111 2.184283 3.365765 19 H 3.501810 2.966540 2.202503 1.105054 2.180479 20 H 5.811204 6.362202 6.197641 4.843258 4.364051 21 H 5.090409 4.967092 4.910547 3.969069 4.302563 22 H 5.443668 5.748589 6.321303 5.706692 5.562997 23 H 3.217882 3.403197 4.220516 4.021443 3.920418 24 H 4.071380 3.560667 2.207867 1.101615 2.176982 25 H 2.992525 2.174978 1.105913 2.183567 2.709333 26 H 2.185253 1.103918 2.174945 3.550245 3.771736 27 H 1.105687 2.207291 3.005958 3.558026 2.755244 28 H 3.428910 4.300116 5.240895 4.921069 4.262226 29 H 2.940099 3.444812 2.902983 2.211339 1.079443 30 H 4.039306 4.794998 4.560295 3.296606 2.275526 16 17 18 19 20 16 H 0.000000 17 H 2.433490 0.000000 18 H 4.346173 2.413855 0.000000 19 H 4.274408 2.908745 2.469317 0.000000 20 H 6.142919 6.196276 6.762861 4.343683 0.000000 21 H 5.326729 4.353742 5.058277 2.960923 3.072102 22 H 5.168302 5.011638 6.631553 4.898680 3.886001 23 H 2.972583 2.680693 4.609018 3.448498 4.508875 24 H 5.085610 3.977060 2.566794 1.773283 5.217902 25 H 3.997815 3.067754 1.771679 3.091912 6.883038 26 H 2.595135 1.773607 2.556195 3.974228 7.455318 27 H 1.775703 3.087228 4.005581 4.226194 6.471765 28 H 2.933619 3.912843 5.891114 4.583597 4.337294 29 H 3.947981 4.201946 3.914404 3.105544 4.978585 30 H 4.634801 5.036385 5.396162 3.372896 2.471781 21 22 23 24 25 21 H 0.000000 22 H 2.537164 0.000000 23 H 2.784986 2.402918 0.000000 24 H 4.572406 6.565703 5.057014 0.000000 25 H 5.916531 7.314869 5.187282 2.461379 0.000000 26 H 5.999639 6.651181 4.259199 4.354790 2.417237 27 H 6.076159 6.463629 4.301033 4.379067 2.960695 28 H 3.826570 2.632182 1.769908 5.945809 6.015793 29 H 5.320338 6.547875 4.923912 2.501053 2.792348 30 H 3.945059 4.932606 4.265671 3.708971 4.972587 26 27 28 29 30 26 H 0.000000 27 H 2.456711 0.000000 28 H 5.094057 4.293838 0.000000 29 H 4.196117 2.819325 5.067251 0.000000 30 H 5.812696 4.413825 4.029432 2.625334 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098987 -0.843595 -0.920653 2 6 0 0.536235 0.406404 -0.619938 3 6 0 1.282503 1.518172 0.041788 4 6 0 2.721570 1.102897 0.392870 5 6 0 2.768287 -0.344493 0.905759 6 6 0 2.304938 -1.330950 -0.180462 7 1 0 3.365840 1.199602 -0.502120 8 1 0 3.790832 -0.599887 1.236246 9 1 0 2.083250 -2.317465 0.276113 10 6 0 -0.830304 0.346445 -0.891062 11 6 0 -1.951293 1.297984 -0.717260 12 6 0 -2.526267 0.925264 0.688791 13 6 0 -2.714201 -0.590050 0.939892 14 6 0 -1.495625 -1.482320 0.529254 15 6 0 -1.205886 -1.038443 -0.868172 16 1 0 -1.638576 2.354727 -0.740268 17 1 0 -1.843068 1.331772 1.458282 18 1 0 -2.925395 -0.753791 2.011175 19 1 0 -0.652688 -1.311808 1.223175 20 1 0 3.132327 -1.511656 -0.898453 21 1 0 2.118692 -0.441592 1.796972 22 1 0 3.138086 1.790105 1.150778 23 1 0 0.743142 1.830519 0.959401 24 1 0 -1.757296 -2.550192 0.598051 25 1 0 -3.605529 -0.938567 0.385714 26 1 0 -3.495570 1.436303 0.822678 27 1 0 -2.726503 1.171880 -1.495520 28 1 0 1.292192 2.406176 -0.621655 29 1 0 -1.787141 -1.481084 -1.662785 30 1 0 0.833729 -1.418928 -1.802635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7106434 0.6693237 0.5908329 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2743515899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000352 0.000266 0.000057 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880403430156E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334306 0.000450685 -0.000078942 2 6 0.000351211 -0.000395575 0.000546051 3 6 -0.000087562 -0.000093494 -0.000112717 4 6 -0.000014717 -0.000054900 -0.000081009 5 6 -0.000005691 0.000040871 0.000014856 6 6 -0.000084331 0.000112066 -0.000081262 7 1 0.000000008 -0.000015588 -0.000002494 8 1 -0.000011900 0.000020789 0.000018647 9 1 0.000026520 -0.000017949 -0.000058250 10 6 -0.000457125 0.000275078 -0.000135758 11 6 0.000055536 -0.000067377 0.000032273 12 6 -0.000005640 0.000030788 -0.000000690 13 6 -0.000001668 -0.000028488 -0.000008352 14 6 0.000048487 0.000067486 0.000083630 15 6 -0.000103374 -0.000262878 -0.000186629 16 1 0.000002373 0.000002449 0.000011471 17 1 -0.000027017 -0.000004581 0.000003838 18 1 0.000021608 -0.000002336 -0.000000473 19 1 -0.000060664 0.000009484 -0.000004165 20 1 0.000016299 -0.000038602 0.000016869 21 1 -0.000024344 -0.000007483 0.000004061 22 1 -0.000014459 -0.000005466 0.000005475 23 1 0.000007899 -0.000017967 -0.000025432 24 1 -0.000010692 -0.000011751 -0.000001190 25 1 -0.000006386 -0.000005302 0.000018245 26 1 -0.000002327 0.000012859 -0.000023322 27 1 0.000006489 0.000002795 -0.000003868 28 1 0.000013431 0.000001346 -0.000022156 29 1 -0.000009705 -0.000017656 0.000071025 30 1 0.000043436 0.000020697 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546051 RMS 0.000126182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566335 RMS 0.000083051 Search for a saddle point. Step number 27 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 20 21 22 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00015 0.00247 0.00299 0.00483 Eigenvalues --- 0.01059 0.01313 0.01507 0.01613 0.02012 Eigenvalues --- 0.02383 0.02843 0.02981 0.03056 0.03070 Eigenvalues --- 0.03125 0.03135 0.03327 0.03374 0.03400 Eigenvalues --- 0.03449 0.03906 0.03983 0.04476 0.04493 Eigenvalues --- 0.04775 0.05831 0.05912 0.06121 0.06645 Eigenvalues --- 0.06666 0.06770 0.06860 0.07090 0.07175 Eigenvalues --- 0.07271 0.07310 0.07539 0.07608 0.07904 Eigenvalues --- 0.08776 0.09048 0.09502 0.09539 0.09775 Eigenvalues --- 0.12239 0.12537 0.13231 0.14094 0.15089 Eigenvalues --- 0.16141 0.16453 0.24029 0.24391 0.24451 Eigenvalues --- 0.24552 0.25149 0.25315 0.25386 0.25405 Eigenvalues --- 0.25433 0.25438 0.25452 0.25541 0.25572 Eigenvalues --- 0.26149 0.26278 0.26863 0.27198 0.27446 Eigenvalues --- 0.28013 0.30423 0.31394 0.34357 0.34576 Eigenvalues --- 0.34831 0.35609 0.36276 0.38129 0.41202 Eigenvalues --- 0.43619 0.44147 0.48243 0.74714 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D8 D14 1 0.37017 0.30938 0.22941 -0.21798 -0.21238 D54 D16 D9 D10 D15 1 0.19755 -0.18748 -0.18545 -0.18154 -0.17932 RFO step: Lambda0=6.918142728D-07 Lambda=-9.91217106D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01982475 RMS(Int)= 0.00021071 Iteration 2 RMS(Cart)= 0.00028550 RMS(Int)= 0.00003418 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65210 -0.00054 0.00000 0.00094 0.00096 2.65306 R2 2.82810 0.00012 0.00000 0.00008 0.00009 2.82819 R3 2.05213 0.00000 0.00000 0.00006 0.00006 2.05219 R4 2.82248 0.00014 0.00000 -0.00037 -0.00038 2.82210 R5 2.63516 -0.00057 0.00000 -0.00027 -0.00027 2.63489 R6 2.90712 0.00002 0.00000 -0.00046 -0.00049 2.90664 R7 2.09622 0.00002 0.00000 0.00023 0.00023 2.09645 R8 2.09479 -0.00001 0.00000 -0.00058 -0.00058 2.09421 R9 2.90316 -0.00012 0.00000 0.00037 0.00038 2.90354 R10 2.09192 0.00000 0.00000 0.00023 0.00023 2.09215 R11 2.08741 0.00000 0.00000 -0.00047 -0.00047 2.08694 R12 2.90776 -0.00005 0.00000 0.00085 0.00085 2.90861 R13 2.08731 0.00000 0.00000 -0.00008 -0.00008 2.08723 R14 2.09211 -0.00002 0.00000 -0.00006 -0.00006 2.09205 R15 2.09650 0.00004 0.00000 0.00026 0.00026 2.09677 R16 2.09814 0.00001 0.00000 -0.00027 -0.00027 2.09787 R17 2.79798 -0.00003 0.00000 -0.00008 -0.00008 2.79790 R18 2.71194 0.00013 0.00000 -0.00020 -0.00020 2.71174 R19 2.95577 0.00000 0.00000 0.00010 0.00010 2.95587 R20 2.08301 0.00000 0.00000 0.00014 0.00014 2.08315 R21 2.08945 0.00000 0.00000 -0.00009 -0.00009 2.08936 R22 2.92422 0.00005 0.00000 0.00005 0.00005 2.92428 R23 2.09080 0.00001 0.00000 -0.00008 -0.00008 2.09071 R24 2.08610 0.00001 0.00000 0.00006 0.00006 2.08616 R25 2.95771 0.00002 0.00000 -0.00003 -0.00003 2.95767 R26 2.08647 0.00001 0.00000 -0.00005 -0.00005 2.08641 R27 2.08987 0.00001 0.00000 0.00005 0.00005 2.08992 R28 2.82435 -0.00011 0.00000 0.00012 0.00012 2.82447 R29 2.08825 0.00005 0.00000 -0.00006 -0.00006 2.08819 R30 2.08175 0.00001 0.00000 -0.00008 -0.00008 2.08167 R31 2.03985 0.00006 0.00000 -0.00004 -0.00004 2.03981 A1 2.10271 -0.00001 0.00000 0.00128 0.00116 2.10387 A2 2.15072 -0.00003 0.00000 -0.00105 -0.00099 2.14974 A3 2.01087 0.00004 0.00000 -0.00050 -0.00045 2.01042 A4 2.16224 0.00002 0.00000 -0.00067 -0.00081 2.16143 A5 1.88914 -0.00031 0.00000 -0.00009 -0.00001 1.88913 A6 2.22407 0.00028 0.00000 0.00071 0.00077 2.22484 A7 1.94718 0.00003 0.00000 -0.00446 -0.00466 1.94252 A8 1.91044 0.00001 0.00000 -0.00088 -0.00082 1.90962 A9 1.91293 -0.00003 0.00000 0.00311 0.00317 1.91610 A10 1.91991 -0.00003 0.00000 0.00012 0.00015 1.92006 A11 1.92267 0.00001 0.00000 0.00199 0.00206 1.92473 A12 1.84811 0.00000 0.00000 0.00039 0.00037 1.84848 A13 1.93795 -0.00006 0.00000 -0.00350 -0.00365 1.93429 A14 1.91382 -0.00001 0.00000 -0.00031 -0.00030 1.91352 A15 1.91917 0.00006 0.00000 0.00181 0.00189 1.92106 A16 1.91189 0.00003 0.00000 -0.00040 -0.00035 1.91154 A17 1.92367 -0.00001 0.00000 0.00211 0.00215 1.92582 A18 1.85555 -0.00001 0.00000 0.00047 0.00044 1.85600 A19 1.93817 -0.00002 0.00000 0.00028 0.00017 1.93834 A20 1.92397 -0.00001 0.00000 0.00012 0.00015 1.92412 A21 1.91085 0.00002 0.00000 0.00013 0.00017 1.91102 A22 1.91958 0.00004 0.00000 -0.00012 -0.00006 1.91951 A23 1.91278 -0.00002 0.00000 -0.00016 -0.00015 1.91262 A24 1.85673 0.00000 0.00000 -0.00027 -0.00029 1.85644 A25 1.96387 0.00005 0.00000 0.00213 0.00199 1.96586 A26 1.90932 0.00000 0.00000 -0.00180 -0.00176 1.90756 A27 1.91097 -0.00002 0.00000 0.00074 0.00078 1.91176 A28 1.91741 -0.00004 0.00000 -0.00064 -0.00059 1.91683 A29 1.91393 0.00001 0.00000 -0.00034 -0.00032 1.91361 A30 1.84452 0.00001 0.00000 -0.00023 -0.00025 1.84427 A31 2.33434 0.00031 0.00000 -0.00007 -0.00007 2.33427 A32 1.87011 -0.00038 0.00000 0.00005 0.00005 1.87016 A33 2.00442 0.00008 0.00000 0.00071 0.00071 2.00513 A34 1.80359 -0.00006 0.00000 0.00076 0.00076 1.80434 A35 1.98108 0.00003 0.00000 -0.00067 -0.00067 1.98041 A36 1.95508 0.00001 0.00000 0.00030 0.00030 1.95538 A37 1.92997 0.00000 0.00000 -0.00049 -0.00049 1.92948 A38 1.92605 0.00004 0.00000 0.00017 0.00017 1.92622 A39 1.86874 -0.00001 0.00000 -0.00005 -0.00005 1.86869 A40 2.00850 0.00003 0.00000 0.00034 0.00033 2.00883 A41 1.88668 -0.00002 0.00000 -0.00002 -0.00002 1.88666 A42 1.89810 -0.00001 0.00000 -0.00022 -0.00022 1.89787 A43 1.89856 -0.00002 0.00000 0.00024 0.00024 1.89880 A44 1.90393 0.00001 0.00000 -0.00036 -0.00036 1.90356 A45 1.86268 0.00000 0.00000 0.00002 0.00002 1.86270 A46 2.00548 -0.00001 0.00000 -0.00007 -0.00008 2.00540 A47 1.90276 -0.00001 0.00000 0.00025 0.00025 1.90300 A48 1.90199 0.00002 0.00000 -0.00027 -0.00027 1.90172 A49 1.89541 0.00001 0.00000 0.00016 0.00016 1.89557 A50 1.89270 0.00000 0.00000 -0.00005 -0.00005 1.89265 A51 1.86012 0.00000 0.00000 -0.00002 -0.00002 1.86010 A52 1.79972 0.00002 0.00000 -0.00061 -0.00061 1.79911 A53 1.91896 0.00000 0.00000 -0.00014 -0.00014 1.91883 A54 1.92976 0.00002 0.00000 0.00031 0.00031 1.93007 A55 1.97516 -0.00002 0.00000 -0.00007 -0.00007 1.97509 A56 1.97396 -0.00002 0.00000 0.00043 0.00043 1.97439 A57 1.86664 0.00000 0.00000 0.00006 0.00006 1.86670 A58 1.93077 -0.00004 0.00000 -0.00062 -0.00062 1.93015 A59 2.12340 -0.00001 0.00000 0.00024 0.00024 2.12364 A60 2.05116 0.00004 0.00000 -0.00030 -0.00030 2.05086 D1 0.38847 -0.00004 0.00000 -0.00052 -0.00057 0.38790 D2 -2.62839 0.00000 0.00000 -0.00019 -0.00024 -2.62863 D3 -2.53549 -0.00006 0.00000 0.00105 0.00102 -2.53447 D4 0.73084 -0.00002 0.00000 0.00137 0.00135 0.73218 D5 0.02886 -0.00001 0.00000 -0.02720 -0.02722 0.00164 D6 2.16521 -0.00004 0.00000 -0.02786 -0.02788 2.13734 D7 -2.10421 -0.00004 0.00000 -0.02874 -0.02873 -2.13294 D8 2.96946 0.00000 0.00000 -0.02874 -0.02877 2.94069 D9 -1.17737 -0.00002 0.00000 -0.02940 -0.02943 -1.20680 D10 0.83639 -0.00003 0.00000 -0.03027 -0.03028 0.80611 D11 -0.03446 0.00004 0.00000 0.03145 0.03142 -0.00304 D12 -2.16356 0.00005 0.00000 0.03486 0.03486 -2.12869 D13 2.09984 0.00005 0.00000 0.03313 0.03310 2.13294 D14 2.95778 -0.00005 0.00000 0.03097 0.03094 2.98872 D15 0.82868 -0.00005 0.00000 0.03438 0.03438 0.86307 D16 -1.19110 -0.00005 0.00000 0.03265 0.03262 -1.15849 D17 3.07805 -0.00003 0.00000 0.00171 0.00170 3.07975 D18 0.37805 -0.00002 0.00000 -0.00044 -0.00045 0.37760 D19 0.06688 0.00004 0.00000 0.00219 0.00219 0.06908 D20 -2.63312 0.00005 0.00000 0.00003 0.00004 -2.63308 D21 -0.68879 -0.00003 0.00000 -0.03281 -0.03280 -0.72159 D22 1.42643 -0.00004 0.00000 -0.03579 -0.03581 1.39062 D23 -2.82246 -0.00002 0.00000 -0.03436 -0.03435 -2.85681 D24 1.43483 -0.00002 0.00000 -0.03684 -0.03685 1.39798 D25 -2.73313 -0.00002 0.00000 -0.03982 -0.03985 -2.77299 D26 -0.69884 -0.00001 0.00000 -0.03838 -0.03840 -0.73724 D27 -2.81748 -0.00002 0.00000 -0.03512 -0.03510 -2.85258 D28 -0.70226 -0.00003 0.00000 -0.03810 -0.03810 -0.74036 D29 1.33203 -0.00001 0.00000 -0.03666 -0.03664 1.29539 D30 1.09544 -0.00006 0.00000 0.00721 0.00715 1.10259 D31 -3.05583 -0.00004 0.00000 0.00733 0.00729 -3.04854 D32 -1.01907 -0.00003 0.00000 0.00714 0.00712 -1.01194 D33 -1.02092 -0.00003 0.00000 0.01014 0.01012 -1.01080 D34 1.11100 -0.00001 0.00000 0.01025 0.01026 1.12126 D35 -3.13542 -0.00001 0.00000 0.01007 0.01009 -3.12534 D36 -3.05669 -0.00003 0.00000 0.00858 0.00854 -3.04816 D37 -0.92477 -0.00001 0.00000 0.00870 0.00868 -0.91610 D38 1.11199 -0.00001 0.00000 0.00851 0.00851 1.12050 D39 -0.74453 0.00000 0.00000 0.02367 0.02369 -0.72084 D40 -2.87631 0.00000 0.00000 0.02498 0.02500 -2.85131 D41 1.38688 0.00001 0.00000 0.02583 0.02582 1.41270 D42 -2.87900 0.00000 0.00000 0.02342 0.02343 -2.85557 D43 1.27241 0.00001 0.00000 0.02473 0.02474 1.29715 D44 -0.74759 0.00001 0.00000 0.02557 0.02556 -0.72203 D45 1.36884 -0.00001 0.00000 0.02392 0.02391 1.39275 D46 -0.76294 0.00000 0.00000 0.02523 0.02522 -0.73771 D47 -2.78294 0.00000 0.00000 0.02607 0.02604 -2.75689 D48 -1.62230 0.00008 0.00000 -0.00449 -0.00449 -1.62679 D49 0.46871 0.00006 0.00000 -0.00496 -0.00496 0.46375 D50 2.58776 0.00007 0.00000 -0.00529 -0.00529 2.58247 D51 1.05250 0.00000 0.00000 -0.00236 -0.00236 1.05014 D52 -3.13968 -0.00003 0.00000 -0.00282 -0.00282 3.14068 D53 -1.02063 -0.00002 0.00000 -0.00315 -0.00315 -1.02378 D54 1.47796 0.00007 0.00000 0.00152 0.00152 1.47948 D55 -2.28653 0.00007 0.00000 0.00034 0.00034 -2.28619 D56 -1.31649 -0.00002 0.00000 0.00002 0.00002 -1.31647 D57 1.20222 -0.00002 0.00000 -0.00117 -0.00117 1.20105 D58 -0.79667 0.00002 0.00000 0.00288 0.00288 -0.79379 D59 1.32905 0.00000 0.00000 0.00340 0.00340 1.33245 D60 -2.93810 -0.00001 0.00000 0.00329 0.00329 -2.93481 D61 -2.92240 0.00002 0.00000 0.00348 0.00348 -2.91892 D62 -0.79667 0.00001 0.00000 0.00399 0.00399 -0.79268 D63 1.21936 0.00000 0.00000 0.00389 0.00389 1.22325 D64 1.29646 0.00002 0.00000 0.00374 0.00374 1.30020 D65 -2.86100 0.00000 0.00000 0.00426 0.00426 -2.85674 D66 -0.84497 -0.00001 0.00000 0.00415 0.00415 -0.84082 D67 0.81289 0.00000 0.00000 -0.00084 -0.00084 0.81205 D68 2.94465 -0.00001 0.00000 -0.00049 -0.00049 2.94416 D69 -1.31475 0.00000 0.00000 -0.00052 -0.00052 -1.31527 D70 -1.30640 0.00002 0.00000 -0.00122 -0.00122 -1.30763 D71 0.82536 0.00001 0.00000 -0.00087 -0.00087 0.82449 D72 2.84915 0.00001 0.00000 -0.00091 -0.00091 2.84824 D73 2.95119 0.00002 0.00000 -0.00118 -0.00118 2.95001 D74 -1.20023 0.00001 0.00000 -0.00083 -0.00083 -1.20106 D75 0.82356 0.00002 0.00000 -0.00086 -0.00086 0.82270 D76 -0.88171 -0.00002 0.00000 -0.00171 -0.00171 -0.88342 D77 1.22931 -0.00003 0.00000 -0.00220 -0.00220 1.22711 D78 -2.99666 -0.00002 0.00000 -0.00202 -0.00202 -2.99868 D79 -3.01744 -0.00001 0.00000 -0.00210 -0.00210 -3.01954 D80 -0.90642 -0.00002 0.00000 -0.00259 -0.00259 -0.90901 D81 1.15079 0.00000 0.00000 -0.00241 -0.00241 1.14838 D82 1.25095 -0.00001 0.00000 -0.00214 -0.00214 1.24881 D83 -2.92122 -0.00002 0.00000 -0.00263 -0.00263 -2.92385 D84 -0.86400 0.00000 0.00000 -0.00245 -0.00245 -0.86645 D85 1.08928 -0.00003 0.00000 0.00195 0.00195 1.09123 D86 -1.45802 -0.00001 0.00000 0.00286 0.00286 -1.45516 D87 -0.98303 -0.00003 0.00000 0.00252 0.00252 -0.98052 D88 2.75285 -0.00001 0.00000 0.00343 0.00343 2.75628 D89 -3.10925 -0.00001 0.00000 0.00216 0.00216 -3.10709 D90 0.62664 0.00001 0.00000 0.00307 0.00307 0.62971 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.078508 0.001800 NO RMS Displacement 0.019832 0.001200 NO Predicted change in Energy=-4.822346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073119 -0.931760 0.892453 2 6 0 -0.630428 0.351354 0.533724 3 6 0 -1.437165 1.313674 -0.274568 4 6 0 -2.800333 0.714335 -0.659796 5 6 0 -2.652814 -0.758632 -1.071369 6 6 0 -2.147526 -1.613519 0.104600 7 1 0 -3.496196 0.790928 0.197890 8 1 0 -3.618187 -1.151961 -1.436473 9 1 0 -1.765390 -2.584413 -0.272843 10 6 0 0.705157 0.474573 0.914731 11 6 0 1.722165 1.538240 0.752134 12 6 0 2.461013 1.134186 -0.566009 13 6 0 2.838653 -0.362567 -0.674423 14 6 0 1.694971 -1.360174 -0.291778 15 6 0 1.234642 -0.853554 1.036903 16 1 0 1.290207 2.548210 0.659621 17 1 0 1.810218 1.400347 -1.420207 18 1 0 3.163192 -0.578132 -1.707479 19 1 0 0.903554 -1.339833 -1.062702 20 1 0 -2.996133 -1.865340 0.774581 21 1 0 -1.943971 -0.836383 -1.918180 22 1 0 -3.252984 1.298709 -1.480300 23 1 0 -0.872745 1.591560 -1.188332 24 1 0 2.078344 -2.392120 -0.252133 25 1 0 3.709294 -0.561655 -0.022160 26 1 0 3.375816 1.744729 -0.661267 27 1 0 2.432845 1.565540 1.598676 28 1 0 -1.578055 2.254764 0.293432 29 1 0 1.790195 -1.164300 1.908652 30 1 0 -0.823138 -1.403782 1.837989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403938 0.000000 3 C 2.556646 1.493392 0.000000 4 C 2.846467 2.502944 1.538127 0.000000 5 C 2.526264 2.810415 2.531234 1.536485 0.000000 6 C 1.496616 2.519217 3.035924 2.535618 1.539172 7 H 3.053092 2.918669 2.176255 1.107120 2.173349 8 H 3.456843 3.881795 3.490879 2.180637 1.104516 9 H 2.137386 3.249217 3.911881 3.478876 2.181430 10 C 2.267274 1.394323 2.589993 3.850335 4.091620 11 C 3.732854 2.644069 3.329552 4.808883 5.266994 12 C 4.345726 3.373314 3.913176 5.278904 5.476256 13 C 4.252180 3.742168 4.610020 5.740914 5.520022 14 C 3.041096 3.003042 4.118257 4.964553 4.457897 15 C 2.313599 2.276725 3.681764 4.649525 4.423362 16 H 4.213040 2.920764 3.136135 4.672951 5.429451 17 H 4.370440 3.297724 3.444633 4.722925 4.970064 18 H 4.983074 4.503164 5.176432 6.191263 5.853472 19 H 2.810052 2.785999 3.625082 4.254494 3.603557 20 H 2.140900 3.250893 3.692861 2.958124 2.179495 21 H 2.944000 3.024556 2.753372 2.172927 1.107065 22 H 3.918770 3.439705 2.179728 1.104361 2.181761 23 H 3.276731 2.135955 1.109395 2.182766 2.950547 24 H 3.657109 3.934675 5.108054 5.798081 5.071813 25 H 4.883130 4.469427 5.483303 6.664081 6.451051 26 H 5.419471 4.406755 4.847694 6.261512 6.540595 27 H 4.361999 3.462949 4.306908 5.762933 6.196357 28 H 3.281420 2.139791 1.108207 2.185298 3.478267 29 H 3.047179 3.169709 4.617646 5.585619 5.365205 30 H 1.085971 2.195164 3.496354 3.825526 3.496898 6 7 8 9 10 6 C 0.000000 7 H 2.758437 0.000000 8 H 2.179630 2.541819 0.000000 9 H 1.109561 3.822329 2.615111 0.000000 10 C 3.626877 4.273792 5.183153 4.107472 0.000000 11 C 5.032633 5.300656 6.367617 5.496352 1.480585 12 C 5.407238 6.015788 6.552927 5.637057 2.389710 13 C 5.199397 6.497829 6.549400 5.127872 2.788910 14 C 3.871186 5.640498 5.439056 3.670588 2.408671 15 C 3.589678 5.078295 5.454959 3.702904 1.434992 16 H 5.426420 5.119656 6.494398 6.045657 2.169639 17 H 5.203091 5.581008 5.998510 5.475374 2.744112 18 H 5.706083 7.060609 6.811008 5.511285 3.745145 19 H 3.278199 5.048468 4.541051 3.048954 2.691036 20 H 1.110146 2.763764 2.405124 1.768867 4.381139 21 H 2.176468 3.087927 1.770489 2.407204 4.094126 22 H 3.494998 1.770117 2.478120 4.330071 4.699176 23 H 3.683649 3.073291 3.889208 4.367343 2.856626 24 H 4.311781 6.435045 5.949044 3.848597 3.386022 25 H 5.951875 7.334642 7.486035 5.841794 3.313061 26 H 6.509354 6.990882 7.609721 6.732336 3.351043 27 H 5.772216 6.141315 7.294651 6.192727 2.154738 28 H 3.914532 2.414789 4.331338 4.875796 2.961106 29 H 4.354543 5.890293 6.359294 4.406567 2.202520 30 H 2.191490 3.827781 4.312518 2.595639 2.591584 11 12 13 14 15 11 C 0.000000 12 C 1.564179 0.000000 13 C 2.625772 1.547461 0.000000 14 C 3.080795 2.623711 1.565134 0.000000 15 C 2.457530 2.832742 2.396363 1.494643 0.000000 16 H 1.102354 2.207355 3.556681 4.042828 3.423073 17 H 2.178493 1.106358 2.172956 2.984479 3.383600 18 H 3.550392 2.174406 1.104083 2.184370 3.365530 19 H 3.499580 2.965325 2.202366 1.105024 2.180465 20 H 5.817835 6.369834 6.196988 4.837228 4.357979 21 H 5.119567 5.011526 4.964365 4.020129 4.340090 22 H 5.458319 5.789020 6.365321 5.741472 5.577395 23 H 3.240650 3.422049 4.225777 4.013691 3.920630 24 H 4.072242 3.560870 2.208050 1.101571 2.177300 25 H 2.992953 2.174823 1.105938 2.183535 2.707530 26 H 2.185155 1.103948 2.174722 3.549956 3.770873 27 H 1.105642 2.207424 3.008198 3.560629 2.757408 28 H 3.408118 4.278832 5.224411 4.911512 4.257423 29 H 2.940389 3.443397 2.900744 2.211182 1.079421 30 H 4.038953 4.796471 4.561255 3.298285 2.275730 16 17 18 19 20 16 H 0.000000 17 H 2.431806 0.000000 18 H 4.345715 2.414010 0.000000 19 H 4.269985 2.908339 2.470200 0.000000 20 H 6.153482 6.211507 6.764230 4.342733 0.000000 21 H 5.344195 4.398280 5.118027 3.015577 3.068674 22 H 5.175045 5.064578 6.688905 4.940961 3.893798 23 H 3.001411 2.699744 4.611493 3.429882 4.506880 24 H 5.085206 3.977323 2.566219 1.773263 5.204033 25 H 3.998507 3.067650 1.771666 3.092000 6.877292 26 H 2.596169 1.773608 2.556452 3.973380 7.462975 27 H 1.775693 3.086844 4.007418 4.226447 6.474865 28 H 2.906395 3.891912 5.874382 4.573687 4.383800 29 H 3.948771 4.202275 3.912176 3.105784 4.968552 30 H 4.633898 5.041184 5.398413 3.376324 2.462880 21 22 23 24 25 21 H 0.000000 22 H 2.542414 0.000000 23 H 2.752292 2.415894 0.000000 24 H 4.623315 6.599520 5.045306 0.000000 25 H 5.969067 7.352580 5.195322 2.462415 0.000000 26 H 6.045006 6.694083 4.283869 4.354807 2.416417 27 H 6.106883 6.471471 4.323773 4.383406 2.963341 28 H 3.818417 2.620220 1.770007 5.938049 5.998989 29 H 5.356880 6.556300 4.927203 2.501913 2.788217 30 H 3.960683 4.921245 4.258304 3.709990 4.971144 26 27 28 29 30 26 H 0.000000 27 H 2.455330 0.000000 28 H 5.070743 4.273875 0.000000 29 H 4.192986 2.821544 5.063995 0.000000 30 H 5.812970 4.413113 4.042340 2.625234 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098431 -0.844028 -0.912370 2 6 0 0.536299 0.406282 -0.609423 3 6 0 1.282644 1.513721 0.058982 4 6 0 2.731629 1.102469 0.370668 5 6 0 2.789047 -0.340290 0.895964 6 6 0 2.301178 -1.337018 -0.170604 7 1 0 3.347734 1.187530 -0.545244 8 1 0 3.818434 -0.593364 1.206241 9 1 0 2.064816 -2.311269 0.304889 10 6 0 -0.829205 0.349303 -0.885627 11 6 0 -1.948973 1.302671 -0.714338 12 6 0 -2.534865 0.925107 0.685959 13 6 0 -2.725170 -0.590974 0.930747 14 6 0 -1.504132 -1.482320 0.525516 15 6 0 -1.206870 -1.035004 -0.869297 16 1 0 -1.632779 2.358595 -0.729586 17 1 0 -1.857859 1.329232 1.462087 18 1 0 -2.944166 -0.758392 1.999864 19 1 0 -0.665249 -1.312674 1.224497 20 1 0 3.121078 -1.545329 -0.889488 21 1 0 2.159412 -0.428809 1.802229 22 1 0 3.172574 1.797068 1.107359 23 1 0 0.759309 1.798903 0.994690 24 1 0 -1.765688 -2.550394 0.590822 25 1 0 -3.612683 -0.937056 0.368924 26 1 0 -3.505293 1.435634 0.813763 27 1 0 -2.719135 1.183187 -1.498568 28 1 0 1.269378 2.416417 -0.583738 29 1 0 -1.785640 -1.474087 -1.667658 30 1 0 0.835677 -1.414722 -1.798147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7181228 0.6671414 0.5881330 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1458548504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000192 0.000462 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880482608480E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512777 0.000778069 -0.000123932 2 6 0.000510628 -0.000635193 0.000748463 3 6 -0.000173127 -0.000173105 -0.000206144 4 6 -0.000053148 -0.000126236 -0.000084975 5 6 0.000023607 0.000046682 0.000083324 6 6 -0.000118657 0.000132220 -0.000149404 7 1 -0.000058073 0.000063653 -0.000059186 8 1 -0.000007654 0.000004444 0.000044903 9 1 -0.000009403 -0.000041164 -0.000064376 10 6 -0.000586718 0.000429290 -0.000124425 11 6 0.000080425 -0.000056127 -0.000018788 12 6 -0.000010567 0.000024342 0.000024819 13 6 -0.000006015 -0.000019264 0.000005450 14 6 0.000069018 0.000086326 0.000101774 15 6 -0.000114282 -0.000422099 -0.000263635 16 1 0.000021964 0.000010733 0.000034414 17 1 -0.000039309 -0.000023183 0.000005277 18 1 0.000010777 0.000009770 -0.000007617 19 1 -0.000079407 -0.000015105 -0.000012425 20 1 0.000019824 -0.000002844 0.000033273 21 1 -0.000051426 0.000017953 0.000000320 22 1 0.000051276 -0.000058807 -0.000067894 23 1 -0.000014684 0.000091393 -0.000020096 24 1 0.000002826 -0.000006776 0.000015773 25 1 0.000002809 -0.000019957 0.000006090 26 1 -0.000013638 0.000027428 -0.000036539 27 1 0.000013392 -0.000028481 -0.000003876 28 1 -0.000013683 -0.000064615 0.000062857 29 1 -0.000037681 -0.000028114 0.000103051 30 1 0.000068147 -0.000001234 -0.000026478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778069 RMS 0.000189255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852147 RMS 0.000120181 Search for a saddle point. Step number 28 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03951 0.00093 0.00240 0.00281 0.00481 Eigenvalues --- 0.01054 0.01318 0.01509 0.01627 0.02006 Eigenvalues --- 0.02380 0.02850 0.02984 0.03056 0.03070 Eigenvalues --- 0.03126 0.03135 0.03327 0.03374 0.03400 Eigenvalues --- 0.03450 0.03900 0.03985 0.04470 0.04495 Eigenvalues --- 0.04772 0.05831 0.05914 0.06122 0.06646 Eigenvalues --- 0.06666 0.06771 0.06860 0.07095 0.07176 Eigenvalues --- 0.07271 0.07311 0.07543 0.07608 0.07908 Eigenvalues --- 0.08783 0.09049 0.09502 0.09539 0.09775 Eigenvalues --- 0.12244 0.12537 0.13253 0.14103 0.15083 Eigenvalues --- 0.16137 0.16452 0.24043 0.24394 0.24452 Eigenvalues --- 0.24553 0.25151 0.25316 0.25387 0.25405 Eigenvalues --- 0.25433 0.25438 0.25452 0.25544 0.25573 Eigenvalues --- 0.26151 0.26279 0.26864 0.27205 0.27446 Eigenvalues --- 0.28053 0.30424 0.31394 0.34364 0.34589 Eigenvalues --- 0.34841 0.35609 0.36285 0.38144 0.41222 Eigenvalues --- 0.43615 0.44138 0.48260 0.74686 Eigenvectors required to have negative eigenvalues: D4 D3 D8 D2 D14 1 0.36777 0.31345 -0.22502 0.22252 -0.20117 D54 D9 D10 D16 D1 1 0.20044 -0.19062 -0.18608 -0.17518 0.16820 RFO step: Lambda0=1.045176459D-06 Lambda=-2.63967005D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01283741 RMS(Int)= 0.00008540 Iteration 2 RMS(Cart)= 0.00011646 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65306 -0.00085 0.00000 -0.00284 -0.00284 2.65022 R2 2.82819 0.00021 0.00000 0.00045 0.00046 2.82865 R3 2.05219 -0.00001 0.00000 0.00026 0.00026 2.05245 R4 2.82210 0.00026 0.00000 0.00112 0.00112 2.82322 R5 2.63489 -0.00071 0.00000 -0.00018 -0.00018 2.63471 R6 2.90664 0.00003 0.00000 0.00014 0.00013 2.90677 R7 2.09645 0.00003 0.00000 -0.00003 -0.00003 2.09642 R8 2.09421 -0.00002 0.00000 0.00042 0.00042 2.09463 R9 2.90354 -0.00021 0.00000 -0.00111 -0.00111 2.90242 R10 2.09215 0.00000 0.00000 -0.00018 -0.00018 2.09198 R11 2.08694 0.00000 0.00000 0.00052 0.00052 2.08746 R12 2.90861 -0.00011 0.00000 -0.00106 -0.00105 2.90756 R13 2.08723 -0.00001 0.00000 0.00028 0.00028 2.08751 R14 2.09205 -0.00003 0.00000 -0.00006 -0.00006 2.09199 R15 2.09677 0.00005 0.00000 0.00032 0.00032 2.09709 R16 2.09787 0.00001 0.00000 0.00008 0.00008 2.09795 R17 2.79790 -0.00003 0.00000 -0.00012 -0.00012 2.79778 R18 2.71174 0.00026 0.00000 0.00076 0.00076 2.71251 R19 2.95587 0.00000 0.00000 -0.00009 -0.00009 2.95578 R20 2.08315 0.00000 0.00000 -0.00010 -0.00010 2.08305 R21 2.08936 0.00000 0.00000 0.00011 0.00011 2.08947 R22 2.92428 0.00007 0.00000 0.00007 0.00007 2.92435 R23 2.09071 0.00001 0.00000 0.00010 0.00010 2.09082 R24 2.08616 0.00001 0.00000 0.00000 0.00000 2.08616 R25 2.95767 0.00002 0.00000 -0.00001 -0.00001 2.95766 R26 2.08641 0.00001 0.00000 0.00014 0.00014 2.08656 R27 2.08992 0.00001 0.00000 -0.00007 -0.00007 2.08985 R28 2.82447 -0.00014 0.00000 -0.00049 -0.00049 2.82398 R29 2.08819 0.00007 0.00000 0.00039 0.00039 2.08858 R30 2.08167 0.00001 0.00000 0.00012 0.00012 2.08179 R31 2.03981 0.00007 0.00000 0.00037 0.00037 2.04018 A1 2.10387 0.00002 0.00000 0.00029 0.00026 2.10414 A2 2.14974 -0.00004 0.00000 0.00063 0.00065 2.15039 A3 2.01042 0.00002 0.00000 -0.00037 -0.00036 2.01006 A4 2.16143 -0.00002 0.00000 -0.00091 -0.00096 2.16047 A5 1.88913 -0.00043 0.00000 0.00047 0.00049 1.88962 A6 2.22484 0.00045 0.00000 0.00004 0.00006 2.22490 A7 1.94252 0.00008 0.00000 0.00484 0.00477 1.94730 A8 1.90962 0.00002 0.00000 0.00040 0.00041 1.91003 A9 1.91610 -0.00006 0.00000 -0.00303 -0.00300 1.91309 A10 1.92006 -0.00005 0.00000 -0.00036 -0.00035 1.91971 A11 1.92473 0.00000 0.00000 -0.00183 -0.00180 1.92293 A12 1.84848 0.00001 0.00000 -0.00030 -0.00031 1.84817 A13 1.93429 -0.00009 0.00000 0.00303 0.00297 1.93726 A14 1.91352 -0.00001 0.00000 0.00043 0.00044 1.91396 A15 1.92106 0.00009 0.00000 -0.00162 -0.00160 1.91946 A16 1.91154 0.00005 0.00000 0.00055 0.00056 1.91209 A17 1.92582 -0.00002 0.00000 -0.00214 -0.00211 1.92371 A18 1.85600 -0.00002 0.00000 -0.00038 -0.00039 1.85560 A19 1.93834 -0.00003 0.00000 0.00126 0.00122 1.93956 A20 1.92412 -0.00003 0.00000 -0.00082 -0.00080 1.92332 A21 1.91102 0.00003 0.00000 -0.00024 -0.00023 1.91079 A22 1.91951 0.00006 0.00000 -0.00058 -0.00056 1.91895 A23 1.91262 -0.00003 0.00000 0.00019 0.00019 1.91282 A24 1.85644 0.00000 0.00000 0.00014 0.00013 1.85657 A25 1.96586 0.00007 0.00000 0.00049 0.00046 1.96631 A26 1.90756 0.00000 0.00000 0.00015 0.00017 1.90773 A27 1.91176 -0.00003 0.00000 -0.00066 -0.00066 1.91110 A28 1.91683 -0.00006 0.00000 -0.00103 -0.00102 1.91580 A29 1.91361 0.00001 0.00000 0.00094 0.00094 1.91455 A30 1.84427 0.00001 0.00000 0.00009 0.00009 1.84435 A31 2.33427 0.00042 0.00000 0.00107 0.00107 2.33535 A32 1.87016 -0.00052 0.00000 -0.00083 -0.00083 1.86932 A33 2.00513 0.00010 0.00000 -0.00115 -0.00115 2.00398 A34 1.80434 -0.00010 0.00000 -0.00078 -0.00079 1.80355 A35 1.98041 0.00004 0.00000 0.00070 0.00070 1.98111 A36 1.95538 0.00002 0.00000 -0.00016 -0.00016 1.95522 A37 1.92948 0.00001 0.00000 0.00048 0.00048 1.92996 A38 1.92622 0.00005 0.00000 -0.00014 -0.00014 1.92607 A39 1.86869 -0.00002 0.00000 -0.00010 -0.00010 1.86859 A40 2.00883 0.00006 0.00000 -0.00008 -0.00008 2.00875 A41 1.88666 -0.00003 0.00000 0.00005 0.00005 1.88671 A42 1.89787 -0.00002 0.00000 0.00002 0.00002 1.89789 A43 1.89880 -0.00003 0.00000 -0.00022 -0.00022 1.89858 A44 1.90356 0.00000 0.00000 0.00028 0.00028 1.90384 A45 1.86270 0.00001 0.00000 -0.00005 -0.00005 1.86265 A46 2.00540 0.00000 0.00000 0.00048 0.00048 2.00588 A47 1.90300 -0.00002 0.00000 -0.00050 -0.00050 1.90250 A48 1.90172 0.00002 0.00000 0.00033 0.00033 1.90205 A49 1.89557 0.00000 0.00000 -0.00048 -0.00048 1.89509 A50 1.89265 0.00000 0.00000 0.00014 0.00014 1.89279 A51 1.86010 0.00000 0.00000 0.00002 0.00002 1.86012 A52 1.79911 0.00002 0.00000 0.00123 0.00122 1.80034 A53 1.91883 0.00000 0.00000 0.00010 0.00010 1.91893 A54 1.93007 0.00002 0.00000 -0.00029 -0.00029 1.92979 A55 1.97509 -0.00003 0.00000 -0.00040 -0.00040 1.97469 A56 1.97439 -0.00002 0.00000 -0.00041 -0.00041 1.97398 A57 1.86670 0.00000 0.00000 -0.00019 -0.00019 1.86651 A58 1.93015 -0.00005 0.00000 0.00050 0.00050 1.93065 A59 2.12364 -0.00003 0.00000 -0.00036 -0.00036 2.12328 A60 2.05086 0.00007 0.00000 0.00054 0.00054 2.05140 D1 0.38790 -0.00006 0.00000 -0.00092 -0.00093 0.38697 D2 -2.62863 0.00000 0.00000 0.00228 0.00226 -2.62637 D3 -2.53447 -0.00009 0.00000 -0.00401 -0.00402 -2.53849 D4 0.73218 -0.00003 0.00000 -0.00081 -0.00082 0.73136 D5 0.00164 0.00000 0.00000 0.01307 0.01307 0.01471 D6 2.13734 -0.00003 0.00000 0.01219 0.01219 2.14952 D7 -2.13294 -0.00004 0.00000 0.01201 0.01202 -2.12092 D8 2.94069 0.00002 0.00000 0.01604 0.01603 2.95672 D9 -1.20680 -0.00001 0.00000 0.01516 0.01515 -1.19165 D10 0.80611 -0.00002 0.00000 0.01499 0.01498 0.82109 D11 -0.00304 0.00002 0.00000 -0.01649 -0.01650 -0.01953 D12 -2.12869 0.00002 0.00000 -0.01949 -0.01948 -2.14817 D13 2.13294 0.00004 0.00000 -0.01764 -0.01765 2.11529 D14 2.98872 -0.00011 0.00000 -0.02031 -0.02032 2.96840 D15 0.86307 -0.00011 0.00000 -0.02331 -0.02331 0.83976 D16 -1.15849 -0.00010 0.00000 -0.02146 -0.02147 -1.17996 D17 3.07975 -0.00007 0.00000 -0.00259 -0.00260 3.07716 D18 0.37760 -0.00004 0.00000 0.00041 0.00041 0.37801 D19 0.06908 0.00003 0.00000 0.00084 0.00085 0.06993 D20 -2.63308 0.00007 0.00000 0.00384 0.00385 -2.62923 D21 -0.72159 0.00000 0.00000 0.02029 0.02030 -0.70129 D22 1.39062 0.00000 0.00000 0.02321 0.02321 1.41383 D23 -2.85681 0.00002 0.00000 0.02206 0.02207 -2.83474 D24 1.39798 0.00003 0.00000 0.02377 0.02377 1.42175 D25 -2.77299 0.00003 0.00000 0.02669 0.02668 -2.74631 D26 -0.73724 0.00006 0.00000 0.02554 0.02554 -0.71170 D27 -2.85258 0.00002 0.00000 0.02211 0.02212 -2.83046 D28 -0.74036 0.00002 0.00000 0.02503 0.02503 -0.71533 D29 1.29539 0.00004 0.00000 0.02388 0.02389 1.31928 D30 1.10259 -0.00011 0.00000 -0.00974 -0.00975 1.09284 D31 -3.04854 -0.00007 0.00000 -0.01018 -0.01018 -3.05872 D32 -1.01194 -0.00007 0.00000 -0.01063 -0.01063 -1.02257 D33 -1.01080 -0.00007 0.00000 -0.01258 -0.01258 -1.02338 D34 1.12126 -0.00004 0.00000 -0.01302 -0.01302 1.10824 D35 -3.12534 -0.00004 0.00000 -0.01347 -0.01346 -3.13880 D36 -3.04816 -0.00007 0.00000 -0.01120 -0.01121 -3.05936 D37 -0.91610 -0.00003 0.00000 -0.01163 -0.01164 -0.92774 D38 1.12050 -0.00003 0.00000 -0.01209 -0.01209 1.10841 D39 -0.72084 -0.00003 0.00000 -0.00861 -0.00860 -0.72944 D40 -2.85131 -0.00003 0.00000 -0.00840 -0.00839 -2.85970 D41 1.41270 -0.00002 0.00000 -0.00845 -0.00845 1.40425 D42 -2.85557 -0.00002 0.00000 -0.00803 -0.00802 -2.86359 D43 1.29715 -0.00001 0.00000 -0.00782 -0.00782 1.28933 D44 -0.72203 0.00000 0.00000 -0.00787 -0.00787 -0.72990 D45 1.39275 -0.00003 0.00000 -0.00797 -0.00797 1.38478 D46 -0.73771 -0.00003 0.00000 -0.00776 -0.00776 -0.74548 D47 -2.75689 -0.00002 0.00000 -0.00781 -0.00782 -2.76471 D48 -1.62679 0.00013 0.00000 0.00631 0.00631 -1.62048 D49 0.46375 0.00009 0.00000 0.00676 0.00676 0.47051 D50 2.58247 0.00012 0.00000 0.00703 0.00703 2.58950 D51 1.05014 -0.00001 0.00000 0.00325 0.00325 1.05339 D52 3.14068 -0.00004 0.00000 0.00370 0.00370 -3.13880 D53 -1.02378 -0.00002 0.00000 0.00397 0.00396 -1.01981 D54 1.47948 0.00008 0.00000 -0.00244 -0.00243 1.47705 D55 -2.28619 0.00009 0.00000 -0.00116 -0.00116 -2.28735 D56 -1.31647 -0.00002 0.00000 -0.00070 -0.00070 -1.31717 D57 1.20105 -0.00002 0.00000 0.00058 0.00058 1.20163 D58 -0.79379 0.00002 0.00000 -0.00261 -0.00260 -0.79640 D59 1.33245 0.00000 0.00000 -0.00291 -0.00291 1.32954 D60 -2.93481 -0.00002 0.00000 -0.00293 -0.00293 -2.93774 D61 -2.91892 0.00002 0.00000 -0.00322 -0.00322 -2.92214 D62 -0.79268 0.00000 0.00000 -0.00352 -0.00352 -0.79620 D63 1.22325 -0.00001 0.00000 -0.00354 -0.00354 1.21971 D64 1.30020 0.00001 0.00000 -0.00331 -0.00331 1.29689 D65 -2.85674 -0.00001 0.00000 -0.00361 -0.00361 -2.86035 D66 -0.84082 -0.00003 0.00000 -0.00363 -0.00363 -0.84445 D67 0.81205 0.00001 0.00000 -0.00108 -0.00108 0.81097 D68 2.94416 -0.00001 0.00000 -0.00177 -0.00177 2.94239 D69 -1.31527 -0.00001 0.00000 -0.00184 -0.00184 -1.31711 D70 -1.30763 0.00002 0.00000 -0.00092 -0.00092 -1.30855 D71 0.82449 0.00001 0.00000 -0.00161 -0.00161 0.82288 D72 2.84824 0.00001 0.00000 -0.00168 -0.00168 2.84656 D73 2.95001 0.00003 0.00000 -0.00090 -0.00090 2.94911 D74 -1.20106 0.00002 0.00000 -0.00158 -0.00158 -1.20264 D75 0.82270 0.00002 0.00000 -0.00166 -0.00166 0.82104 D76 -0.88342 -0.00002 0.00000 0.00355 0.00355 -0.87986 D77 1.22711 -0.00003 0.00000 0.00382 0.00382 1.23093 D78 -2.99868 -0.00002 0.00000 0.00347 0.00347 -2.99521 D79 -3.01954 0.00001 0.00000 0.00425 0.00425 -3.01529 D80 -0.90901 -0.00001 0.00000 0.00452 0.00452 -0.90449 D81 1.14838 0.00001 0.00000 0.00417 0.00417 1.15255 D82 1.24881 0.00001 0.00000 0.00441 0.00441 1.25322 D83 -2.92385 -0.00001 0.00000 0.00468 0.00468 -2.91917 D84 -0.86645 0.00001 0.00000 0.00433 0.00433 -0.86213 D85 1.09123 -0.00006 0.00000 -0.00265 -0.00265 1.08858 D86 -1.45516 -0.00003 0.00000 -0.00351 -0.00351 -1.45867 D87 -0.98052 -0.00006 0.00000 -0.00331 -0.00331 -0.98383 D88 2.75628 -0.00003 0.00000 -0.00418 -0.00418 2.75210 D89 -3.10709 -0.00003 0.00000 -0.00244 -0.00244 -3.10952 D90 0.62971 0.00000 0.00000 -0.00330 -0.00330 0.62641 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.057062 0.001800 NO RMS Displacement 0.012840 0.001200 NO Predicted change in Energy=-1.282143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072052 -0.929643 0.900101 2 6 0 -0.629967 0.352596 0.543378 3 6 0 -1.437941 1.315052 -0.264610 4 6 0 -2.792642 0.712194 -0.673752 5 6 0 -2.640337 -0.762914 -1.073548 6 6 0 -2.146933 -1.610708 0.111833 7 1 0 -3.507081 0.796175 0.167694 8 1 0 -3.602371 -1.158612 -1.445291 9 1 0 -1.769126 -2.586974 -0.256503 10 6 0 0.706546 0.474854 0.921074 11 6 0 1.725087 1.536621 0.756254 12 6 0 2.453577 1.135234 -0.568396 13 6 0 2.829277 -0.361576 -0.683153 14 6 0 1.688732 -1.359798 -0.292847 15 6 0 1.235383 -0.854404 1.038407 16 1 0 1.295814 2.548327 0.671111 17 1 0 1.796363 1.403600 -1.417042 18 1 0 3.143995 -0.574856 -1.719796 19 1 0 0.892328 -1.340553 -1.058942 20 1 0 -3.000060 -1.852028 0.780004 21 1 0 -1.923520 -0.845749 -1.913093 22 1 0 -3.226703 1.291120 -1.508408 23 1 0 -0.865695 1.610012 -1.168076 24 1 0 2.073331 -2.391440 -0.255418 25 1 0 3.705834 -0.562748 -0.039578 26 1 0 3.367891 1.745593 -0.669332 27 1 0 2.441710 1.558050 1.598018 28 1 0 -1.593595 2.247603 0.313954 29 1 0 1.793977 -1.167267 1.907692 30 1 0 -0.819745 -1.404738 1.843635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402436 0.000000 3 C 2.555206 1.493984 0.000000 4 C 2.851854 2.507565 1.538197 0.000000 5 C 2.526383 2.810765 2.533393 1.535896 0.000000 6 C 1.496858 2.518329 3.033883 2.535736 1.538614 7 H 3.073147 2.935249 2.176571 1.107026 2.173175 8 H 3.457716 3.882491 3.492531 2.179644 1.104662 9 H 2.137848 3.252471 3.916064 3.479395 2.180314 10 C 2.266376 1.394226 2.590483 3.852806 4.088057 11 C 3.731908 2.644524 3.331066 4.809831 5.262410 12 C 4.341689 3.369986 3.907497 5.264302 5.459497 13 C 4.248501 3.739089 4.603847 5.723551 5.498195 14 C 3.038105 3.001321 4.114814 4.951863 4.439212 15 C 2.312800 2.276276 3.681175 4.648731 4.414740 16 H 4.213728 2.923385 3.141649 4.679264 5.431523 17 H 4.363597 3.291645 3.434627 4.699946 4.949351 18 H 4.976423 4.497211 5.165603 6.163957 5.823358 19 H 2.804547 2.784163 3.621236 4.235699 3.579609 20 H 2.140662 3.245566 3.682638 2.954938 2.179731 21 H 2.940425 3.023832 2.760859 2.172217 1.107034 22 H 3.921126 3.440013 2.178825 1.104634 2.179905 23 H 3.281736 2.136759 1.109377 2.182558 2.964636 24 H 3.655888 3.933908 5.105605 5.786644 5.053722 25 H 4.883216 4.469548 5.480437 6.652657 6.432965 26 H 5.416004 4.403859 4.842023 6.246607 6.523404 27 H 4.361448 3.464186 4.310467 5.768436 6.192846 28 H 3.272685 2.138286 1.108429 2.184206 3.476211 29 H 3.047266 3.169676 4.618019 5.588677 5.358586 30 H 1.086108 2.194290 3.496301 3.835487 3.498064 6 7 8 9 10 6 C 0.000000 7 H 2.765178 0.000000 8 H 2.178836 2.536137 0.000000 9 H 1.109732 3.827026 2.610407 0.000000 10 C 3.625849 4.292491 5.180218 4.109797 0.000000 11 C 5.031251 5.316977 6.363402 5.499021 1.480520 12 C 5.400704 6.015500 6.534920 5.637671 2.388879 13 C 5.191820 6.497211 6.525505 5.126376 2.789112 14 C 3.865106 5.644181 5.418890 3.669341 2.409199 15 C 3.587561 5.096422 5.446573 3.702116 1.435396 16 H 5.427971 5.137243 6.497135 6.051912 2.170025 17 H 5.193562 5.568381 5.975956 5.475787 2.741725 18 H 5.694012 7.048344 6.777136 5.507141 3.743961 19 H 3.268149 5.042325 4.514940 3.046442 2.692709 20 H 1.110186 2.764954 2.407393 1.769093 4.378722 21 H 2.176098 3.087597 1.770667 2.408318 4.085798 22 H 3.494523 1.770001 2.479173 4.327980 4.694584 23 H 3.694966 3.069777 3.902758 4.388832 2.850452 24 H 4.307557 6.440568 5.928681 3.847430 3.386426 25 H 5.947774 7.342736 7.465985 5.841210 3.315901 26 H 6.502942 6.990511 7.590854 6.732794 3.350661 27 H 5.771085 6.165581 7.291975 6.192868 2.154614 28 H 3.903024 2.406130 4.328096 4.871279 2.966797 29 H 4.353449 5.914721 6.353200 4.403977 2.202836 30 H 2.191572 3.856756 4.315161 2.590287 2.591052 11 12 13 14 15 11 C 0.000000 12 C 1.564131 0.000000 13 C 2.625696 1.547501 0.000000 14 C 3.080775 2.624137 1.565129 0.000000 15 C 2.456913 2.832750 2.397320 1.494384 0.000000 16 H 1.102304 2.207629 3.557116 4.044383 3.423030 17 H 2.178529 1.106413 2.172866 2.985258 3.382677 18 H 3.549994 2.174121 1.104158 2.184058 3.365803 19 H 3.502364 2.967769 2.202586 1.105229 2.180114 20 H 5.814681 6.362710 6.192208 4.835087 4.359014 21 H 5.110130 4.989137 4.933179 3.992218 4.323204 22 H 5.450613 5.759645 6.331456 5.715457 5.567742 23 H 3.228092 3.406259 4.216055 4.013837 3.918730 24 H 4.071169 3.560895 2.207886 1.101637 2.176837 25 H 2.994004 2.175072 1.105899 2.183606 2.711133 26 H 2.185125 1.103946 2.174962 3.550320 3.771465 27 H 1.105702 2.207321 3.006479 3.557553 2.754692 28 H 3.422685 4.288999 5.231045 4.914795 4.260328 29 H 2.939655 3.444938 2.904043 2.211451 1.079615 30 H 4.038584 4.794162 4.559409 3.295304 2.274821 16 17 18 19 20 16 H 0.000000 17 H 2.433378 0.000000 18 H 4.345857 2.412894 0.000000 19 H 4.275426 2.911338 2.468406 0.000000 20 H 6.150570 6.199338 6.754967 4.335206 0.000000 21 H 5.344341 4.375291 5.078430 2.983857 3.069904 22 H 5.175329 5.025156 6.641712 4.908578 3.894558 23 H 2.989175 2.681630 4.599527 3.436333 4.509573 24 H 5.085695 3.978494 2.567237 1.773354 5.205993 25 H 3.999008 3.067574 1.771706 3.091909 6.877715 26 H 2.595124 1.773620 2.556969 3.975488 7.456155 27 H 1.775636 3.087218 4.006293 4.226337 6.473843 28 H 2.926890 3.898782 5.877684 4.575971 4.359164 29 H 3.947523 4.202763 3.915632 3.105466 4.972260 30 H 4.634342 5.036149 5.394255 3.370499 2.466810 21 22 23 24 25 21 H 0.000000 22 H 2.535403 0.000000 23 H 2.775754 2.406632 0.000000 24 H 4.594766 6.574314 5.048014 0.000000 25 H 5.939678 7.324913 5.185872 2.460846 0.000000 26 H 6.021713 6.663277 4.265018 4.354568 2.416452 27 H 6.096014 6.469316 4.311949 4.378288 2.962687 28 H 3.825887 2.627337 1.769964 5.940644 6.008910 29 H 5.340558 6.551385 4.924174 2.501136 2.795085 30 H 3.955224 4.929228 4.261600 3.708032 4.973561 26 27 28 29 30 26 H 0.000000 27 H 2.456392 0.000000 28 H 5.082835 4.290454 0.000000 29 H 4.195595 2.818299 5.067247 0.000000 30 H 5.811703 4.413109 4.034645 2.625270 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097469 -0.841967 -0.918890 2 6 0 0.534721 0.406966 -0.618377 3 6 0 1.281300 1.515695 0.048950 4 6 0 2.724577 1.103496 0.385243 5 6 0 2.778164 -0.342567 0.900031 6 6 0 2.301278 -1.332658 -0.176831 7 1 0 3.359137 1.199452 -0.516773 8 1 0 3.805335 -0.596672 1.217250 9 1 0 2.070218 -2.312489 0.290124 10 6 0 -0.831342 0.347722 -0.890829 11 6 0 -1.953141 1.298188 -0.717264 12 6 0 -2.527938 0.925009 0.688742 13 6 0 -2.714291 -0.590475 0.940409 14 6 0 -1.496066 -1.482376 0.528016 15 6 0 -1.206501 -1.037608 -0.868951 16 1 0 -1.641408 2.355243 -0.740286 17 1 0 -1.845486 1.332617 1.458331 18 1 0 -2.923174 -0.753969 2.012231 19 1 0 -0.652496 -1.312497 1.221602 20 1 0 3.124599 -1.529434 -0.895117 21 1 0 2.140971 -0.437807 1.800275 22 1 0 3.148287 1.792518 1.137530 23 1 0 0.747343 1.815994 0.973844 24 1 0 -1.757639 -2.550338 0.596148 25 1 0 -3.606543 -0.939723 0.388210 26 1 0 -3.497911 1.434966 0.822134 27 1 0 -2.728184 1.171486 -1.495615 28 1 0 1.281846 2.410437 -0.605306 29 1 0 -1.787582 -1.479868 -1.664136 30 1 0 0.833301 -1.416469 -1.801949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7127790 0.6687501 0.5902290 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2513065338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000192 -0.000205 -0.000449 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880372514167E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000483 -0.000484193 0.000130050 2 6 0.000039372 0.000369993 -0.000192500 3 6 0.000113959 0.000063952 0.000055550 4 6 0.000010780 0.000055965 0.000014489 5 6 -0.000026653 -0.000041483 -0.000029267 6 6 0.000062041 -0.000039267 0.000055248 7 1 0.000007047 -0.000006873 0.000009881 8 1 0.000005014 -0.000010139 -0.000014269 9 1 -0.000006222 -0.000009969 0.000033593 10 6 -0.000081888 0.000104764 -0.000006170 11 6 0.000017340 0.000001124 -0.000000757 12 6 0.000014514 0.000014932 0.000005698 13 6 -0.000006016 -0.000015491 -0.000025127 14 6 0.000007203 0.000029469 -0.000046418 15 6 -0.000078859 -0.000056492 -0.000023649 16 1 0.000003415 0.000000521 0.000003456 17 1 -0.000026590 -0.000012869 0.000018293 18 1 0.000037571 0.000000452 0.000012925 19 1 0.000013562 0.000004090 0.000005455 20 1 -0.000006789 0.000025817 -0.000006817 21 1 0.000012052 -0.000003179 -0.000010735 22 1 -0.000004251 0.000014758 0.000014537 23 1 0.000004443 -0.000020073 0.000015352 24 1 -0.000000481 0.000000096 -0.000003122 25 1 -0.000024388 -0.000001190 0.000031632 26 1 -0.000007279 0.000003646 -0.000033655 27 1 -0.000001308 -0.000012279 -0.000005882 28 1 -0.000001321 0.000015703 -0.000010612 29 1 -0.000066274 0.000003718 -0.000004196 30 1 -0.000009509 0.000004496 0.000007016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484193 RMS 0.000075244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406294 RMS 0.000050496 Search for a saddle point. Step number 29 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03907 0.00091 0.00248 0.00367 0.00483 Eigenvalues --- 0.01066 0.01304 0.01519 0.01626 0.02007 Eigenvalues --- 0.02370 0.02854 0.02987 0.03056 0.03070 Eigenvalues --- 0.03126 0.03135 0.03328 0.03374 0.03400 Eigenvalues --- 0.03450 0.03892 0.03986 0.04467 0.04496 Eigenvalues --- 0.04768 0.05833 0.05916 0.06122 0.06648 Eigenvalues --- 0.06666 0.06770 0.06860 0.07097 0.07177 Eigenvalues --- 0.07272 0.07312 0.07555 0.07609 0.07916 Eigenvalues --- 0.08803 0.09052 0.09503 0.09540 0.09778 Eigenvalues --- 0.12247 0.12527 0.13269 0.14116 0.15142 Eigenvalues --- 0.16143 0.16464 0.24041 0.24398 0.24452 Eigenvalues --- 0.24552 0.25152 0.25316 0.25386 0.25405 Eigenvalues --- 0.25433 0.25438 0.25453 0.25543 0.25572 Eigenvalues --- 0.26162 0.26269 0.26865 0.27207 0.27446 Eigenvalues --- 0.28049 0.30421 0.31398 0.34381 0.34607 Eigenvalues --- 0.34841 0.35610 0.36293 0.38157 0.41257 Eigenvalues --- 0.43644 0.44127 0.48293 0.74685 Eigenvectors required to have negative eigenvalues: D4 D3 D8 D2 D9 1 0.36411 0.31640 -0.23843 0.21493 -0.20395 D10 D54 D14 D16 D1 1 -0.20104 0.19688 -0.19489 -0.16758 0.16723 RFO step: Lambda0=8.457441617D-07 Lambda=-2.53446266D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187134 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65022 0.00041 0.00000 0.00077 0.00077 2.65100 R2 2.82865 -0.00008 0.00000 -0.00027 -0.00027 2.82839 R3 2.05245 0.00000 0.00000 -0.00011 -0.00011 2.05234 R4 2.82322 -0.00013 0.00000 -0.00040 -0.00040 2.82282 R5 2.63471 -0.00020 0.00000 0.00020 0.00020 2.63490 R6 2.90677 0.00002 0.00000 0.00011 0.00011 2.90688 R7 2.09642 -0.00002 0.00000 -0.00007 -0.00007 2.09635 R8 2.09463 0.00001 0.00000 0.00003 0.00003 2.09465 R9 2.90242 0.00014 0.00000 0.00035 0.00035 2.90277 R10 2.09198 0.00000 0.00000 0.00002 0.00002 2.09199 R11 2.08746 0.00000 0.00000 -0.00005 -0.00005 2.08741 R12 2.90756 0.00009 0.00000 0.00019 0.00019 2.90775 R13 2.08751 0.00000 0.00000 -0.00005 -0.00005 2.08746 R14 2.09199 0.00002 0.00000 0.00004 0.00004 2.09203 R15 2.09709 0.00000 0.00000 -0.00012 -0.00012 2.09697 R16 2.09795 0.00000 0.00000 0.00004 0.00004 2.09799 R17 2.79778 -0.00001 0.00000 0.00012 0.00012 2.79790 R18 2.71251 -0.00003 0.00000 -0.00035 -0.00035 2.71215 R19 2.95578 0.00000 0.00000 0.00010 0.00010 2.95588 R20 2.08305 0.00000 0.00000 -0.00001 -0.00001 2.08304 R21 2.08947 -0.00001 0.00000 -0.00006 -0.00006 2.08942 R22 2.92435 0.00002 0.00000 -0.00002 -0.00002 2.92433 R23 2.09082 0.00000 0.00000 0.00001 0.00001 2.09083 R24 2.08616 0.00000 0.00000 -0.00008 -0.00008 2.08608 R25 2.95766 0.00000 0.00000 0.00006 0.00006 2.95772 R26 2.08656 0.00000 0.00000 -0.00012 -0.00012 2.08644 R27 2.08985 0.00000 0.00000 0.00005 0.00005 2.08990 R28 2.82398 0.00002 0.00000 0.00017 0.00017 2.82414 R29 2.08858 -0.00001 0.00000 -0.00010 -0.00010 2.08848 R30 2.08179 0.00000 0.00000 -0.00006 -0.00006 2.08173 R31 2.04018 -0.00004 0.00000 -0.00014 -0.00014 2.04004 A1 2.10414 -0.00008 0.00000 -0.00045 -0.00045 2.10368 A2 2.15039 0.00003 0.00000 -0.00004 -0.00003 2.15035 A3 2.01006 0.00004 0.00000 0.00050 0.00050 2.01056 A4 2.16047 0.00013 0.00000 0.00088 0.00088 2.16135 A5 1.88962 -0.00017 0.00000 0.00002 0.00002 1.88964 A6 2.22490 0.00004 0.00000 -0.00077 -0.00077 2.22413 A7 1.94730 -0.00009 0.00000 -0.00038 -0.00038 1.94692 A8 1.91003 0.00001 0.00000 0.00002 0.00002 1.91005 A9 1.91309 0.00005 0.00000 0.00024 0.00024 1.91333 A10 1.91971 0.00003 0.00000 0.00016 0.00016 1.91987 A11 1.92293 0.00002 0.00000 -0.00003 -0.00003 1.92289 A12 1.84817 -0.00001 0.00000 0.00001 0.00001 1.84818 A13 1.93726 0.00004 0.00000 0.00035 0.00035 1.93761 A14 1.91396 0.00000 0.00000 -0.00016 -0.00016 1.91380 A15 1.91946 -0.00003 0.00000 -0.00005 -0.00005 1.91941 A16 1.91209 -0.00002 0.00000 -0.00025 -0.00025 1.91185 A17 1.92371 0.00001 0.00000 0.00008 0.00008 1.92378 A18 1.85560 0.00001 0.00000 0.00001 0.00001 1.85562 A19 1.93956 0.00005 0.00000 -0.00022 -0.00022 1.93934 A20 1.92332 0.00001 0.00000 0.00008 0.00008 1.92339 A21 1.91079 -0.00003 0.00000 0.00008 0.00008 1.91087 A22 1.91895 -0.00003 0.00000 0.00011 0.00011 1.91906 A23 1.91282 0.00000 0.00000 -0.00002 -0.00002 1.91280 A24 1.85657 0.00000 0.00000 -0.00001 -0.00002 1.85655 A25 1.96631 -0.00002 0.00000 -0.00041 -0.00041 1.96590 A26 1.90773 0.00001 0.00000 0.00019 0.00019 1.90792 A27 1.91110 0.00000 0.00000 0.00006 0.00006 1.91117 A28 1.91580 0.00002 0.00000 0.00048 0.00048 1.91629 A29 1.91455 0.00000 0.00000 -0.00032 -0.00032 1.91423 A30 1.84435 0.00000 0.00000 0.00003 0.00003 1.84438 A31 2.33535 0.00017 0.00000 -0.00032 -0.00032 2.33503 A32 1.86932 -0.00022 0.00000 0.00042 0.00042 1.86975 A33 2.00398 0.00006 0.00000 0.00002 0.00002 2.00400 A34 1.80355 -0.00001 0.00000 -0.00017 -0.00017 1.80339 A35 1.98111 0.00001 0.00000 -0.00003 -0.00003 1.98108 A36 1.95522 -0.00001 0.00000 0.00009 0.00009 1.95531 A37 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A38 1.92607 0.00001 0.00000 0.00005 0.00005 1.92612 A39 1.86859 0.00000 0.00000 0.00006 0.00006 1.86865 A40 2.00875 0.00001 0.00000 -0.00058 -0.00058 2.00817 A41 1.88671 0.00000 0.00000 -0.00006 -0.00006 1.88665 A42 1.89789 0.00000 0.00000 0.00032 0.00032 1.89821 A43 1.89858 -0.00001 0.00000 0.00006 0.00006 1.89863 A44 1.90384 0.00001 0.00000 0.00025 0.00025 1.90409 A45 1.86265 0.00000 0.00000 0.00005 0.00005 1.86270 A46 2.00588 -0.00001 0.00000 -0.00070 -0.00070 2.00517 A47 1.90250 0.00000 0.00000 0.00046 0.00046 1.90296 A48 1.90205 0.00001 0.00000 -0.00009 -0.00009 1.90195 A49 1.89509 0.00000 0.00000 0.00048 0.00048 1.89557 A50 1.89279 0.00000 0.00000 -0.00010 -0.00010 1.89269 A51 1.86012 0.00000 0.00000 0.00001 0.00001 1.86013 A52 1.80034 0.00001 0.00000 -0.00064 -0.00064 1.79969 A53 1.91893 -0.00002 0.00000 0.00006 0.00006 1.91898 A54 1.92979 0.00001 0.00000 0.00018 0.00018 1.92997 A55 1.97469 0.00001 0.00000 0.00008 0.00008 1.97477 A56 1.97398 -0.00001 0.00000 0.00021 0.00021 1.97420 A57 1.86651 0.00000 0.00000 0.00010 0.00010 1.86661 A58 1.93065 -0.00001 0.00000 -0.00017 -0.00017 1.93048 A59 2.12328 -0.00001 0.00000 0.00022 0.00022 2.12350 A60 2.05140 0.00001 0.00000 -0.00001 -0.00001 2.05140 D1 0.38697 -0.00001 0.00000 -0.00038 -0.00038 0.38659 D2 -2.62637 -0.00002 0.00000 -0.00132 -0.00132 -2.62769 D3 -2.53849 0.00003 0.00000 -0.00051 -0.00051 -2.53900 D4 0.73136 0.00002 0.00000 -0.00145 -0.00146 0.72991 D5 0.01471 0.00003 0.00000 0.00313 0.00313 0.01784 D6 2.14952 0.00005 0.00000 0.00360 0.00360 2.15313 D7 -2.12092 0.00005 0.00000 0.00378 0.00378 -2.11714 D8 2.95672 -0.00001 0.00000 0.00320 0.00320 2.95993 D9 -1.19165 0.00001 0.00000 0.00368 0.00368 -1.18797 D10 0.82109 0.00001 0.00000 0.00385 0.00385 0.82495 D11 -0.01953 0.00000 0.00000 -0.00238 -0.00238 -0.02192 D12 -2.14817 0.00002 0.00000 -0.00235 -0.00235 -2.15052 D13 2.11529 0.00000 0.00000 -0.00251 -0.00251 2.11278 D14 2.96840 0.00000 0.00000 -0.00116 -0.00116 2.96724 D15 0.83976 0.00001 0.00000 -0.00112 -0.00112 0.83864 D16 -1.17996 0.00000 0.00000 -0.00129 -0.00129 -1.18125 D17 3.07716 0.00003 0.00000 0.00087 0.00087 3.07802 D18 0.37801 0.00003 0.00000 0.00046 0.00046 0.37847 D19 0.06993 0.00001 0.00000 -0.00028 -0.00028 0.06965 D20 -2.62923 0.00001 0.00000 -0.00068 -0.00068 -2.62991 D21 -0.70129 0.00002 0.00000 0.00229 0.00229 -0.69900 D22 1.41383 0.00002 0.00000 0.00211 0.00210 1.41594 D23 -2.83474 0.00001 0.00000 0.00199 0.00199 -2.83275 D24 1.42175 -0.00001 0.00000 0.00217 0.00217 1.42392 D25 -2.74631 -0.00001 0.00000 0.00199 0.00199 -2.74432 D26 -0.71170 -0.00002 0.00000 0.00188 0.00188 -0.70982 D27 -2.83046 0.00001 0.00000 0.00226 0.00226 -2.82819 D28 -0.71533 0.00001 0.00000 0.00208 0.00208 -0.71325 D29 1.31928 0.00000 0.00000 0.00197 0.00197 1.32125 D30 1.09284 0.00003 0.00000 0.00041 0.00041 1.09325 D31 -3.05872 0.00002 0.00000 0.00045 0.00045 -3.05828 D32 -1.02257 0.00002 0.00000 0.00052 0.00052 -1.02205 D33 -1.02338 0.00002 0.00000 0.00054 0.00054 -1.02284 D34 1.10824 0.00001 0.00000 0.00058 0.00058 1.10882 D35 -3.13880 0.00000 0.00000 0.00065 0.00065 -3.13815 D36 -3.05936 0.00002 0.00000 0.00063 0.00063 -3.05873 D37 -0.92774 0.00001 0.00000 0.00067 0.00067 -0.92707 D38 1.10841 0.00000 0.00000 0.00074 0.00074 1.10915 D39 -0.72944 0.00002 0.00000 -0.00276 -0.00276 -0.73220 D40 -2.85970 0.00001 0.00000 -0.00308 -0.00308 -2.86278 D41 1.40425 0.00000 0.00000 -0.00320 -0.00320 1.40105 D42 -2.86359 0.00001 0.00000 -0.00279 -0.00279 -2.86638 D43 1.28933 0.00000 0.00000 -0.00310 -0.00310 1.28623 D44 -0.72990 -0.00001 0.00000 -0.00322 -0.00322 -0.73312 D45 1.38478 0.00002 0.00000 -0.00282 -0.00282 1.38197 D46 -0.74548 0.00001 0.00000 -0.00313 -0.00313 -0.74860 D47 -2.76471 0.00000 0.00000 -0.00325 -0.00325 -2.76796 D48 -1.62048 0.00003 0.00000 -0.00051 -0.00051 -1.62099 D49 0.47051 0.00003 0.00000 -0.00063 -0.00063 0.46988 D50 2.58950 0.00003 0.00000 -0.00051 -0.00051 2.58899 D51 1.05339 -0.00002 0.00000 -0.00002 -0.00002 1.05337 D52 -3.13880 -0.00002 0.00000 -0.00014 -0.00014 -3.13895 D53 -1.01981 -0.00001 0.00000 -0.00002 -0.00002 -1.01983 D54 1.47705 0.00008 0.00000 0.00027 0.00028 1.47732 D55 -2.28735 0.00007 0.00000 0.00032 0.00032 -2.28702 D56 -1.31717 0.00003 0.00000 0.00008 0.00008 -1.31709 D57 1.20163 0.00002 0.00000 0.00013 0.00013 1.20176 D58 -0.79640 0.00002 0.00000 -0.00128 -0.00128 -0.79768 D59 1.32954 0.00001 0.00000 -0.00164 -0.00164 1.32790 D60 -2.93774 0.00001 0.00000 -0.00144 -0.00144 -2.93918 D61 -2.92214 0.00001 0.00000 -0.00114 -0.00114 -2.92328 D62 -0.79620 0.00000 0.00000 -0.00150 -0.00150 -0.79770 D63 1.21971 0.00000 0.00000 -0.00130 -0.00130 1.21840 D64 1.29689 0.00001 0.00000 -0.00124 -0.00124 1.29565 D65 -2.86035 -0.00001 0.00000 -0.00160 -0.00160 -2.86195 D66 -0.84445 -0.00001 0.00000 -0.00140 -0.00140 -0.84585 D67 0.81097 0.00002 0.00000 0.00270 0.00270 0.81367 D68 2.94239 0.00002 0.00000 0.00318 0.00318 2.94558 D69 -1.31711 0.00002 0.00000 0.00340 0.00340 -1.31372 D70 -1.30855 0.00002 0.00000 0.00313 0.00313 -1.30542 D71 0.82288 0.00002 0.00000 0.00361 0.00361 0.82649 D72 2.84656 0.00002 0.00000 0.00382 0.00382 2.85038 D73 2.94911 0.00003 0.00000 0.00290 0.00290 2.95202 D74 -1.20264 0.00002 0.00000 0.00339 0.00339 -1.19926 D75 0.82104 0.00002 0.00000 0.00360 0.00360 0.82463 D76 -0.87986 -0.00002 0.00000 -0.00241 -0.00241 -0.88228 D77 1.23093 -0.00001 0.00000 -0.00265 -0.00265 1.22829 D78 -2.99521 -0.00001 0.00000 -0.00238 -0.00238 -2.99759 D79 -3.01529 -0.00001 0.00000 -0.00289 -0.00289 -3.01818 D80 -0.90449 0.00000 0.00000 -0.00313 -0.00313 -0.90762 D81 1.15255 -0.00001 0.00000 -0.00286 -0.00286 1.14969 D82 1.25322 -0.00002 0.00000 -0.00310 -0.00310 1.25012 D83 -2.91917 0.00000 0.00000 -0.00333 -0.00333 -2.92250 D84 -0.86213 -0.00001 0.00000 -0.00307 -0.00307 -0.86519 D85 1.08858 -0.00002 0.00000 0.00116 0.00116 1.08974 D86 -1.45867 0.00000 0.00000 0.00102 0.00102 -1.45766 D87 -0.98383 -0.00001 0.00000 0.00144 0.00144 -0.98239 D88 2.75210 0.00000 0.00000 0.00130 0.00130 2.75340 D89 -3.10952 -0.00001 0.00000 0.00108 0.00108 -3.10844 D90 0.62641 0.00000 0.00000 0.00094 0.00094 0.62735 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.008383 0.001800 NO RMS Displacement 0.001871 0.001200 NO Predicted change in Energy=-8.444527D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072416 -0.930815 0.900391 2 6 0 -0.630197 0.351698 0.543205 3 6 0 -1.437719 1.315270 -0.263516 4 6 0 -2.791928 0.712330 -0.674380 5 6 0 -2.639673 -0.763158 -1.073507 6 6 0 -2.148729 -1.610621 0.113260 7 1 0 -3.507397 0.796615 0.166171 8 1 0 -3.601198 -1.158528 -1.446839 9 1 0 -1.773562 -2.588592 -0.253059 10 6 0 0.706549 0.473933 0.920468 11 6 0 1.724582 1.536285 0.755698 12 6 0 2.452912 1.135324 -0.569229 13 6 0 2.830408 -0.361122 -0.682671 14 6 0 1.689380 -1.359567 -0.294231 15 6 0 1.235972 -0.854926 1.037388 16 1 0 1.294759 2.547766 0.670726 17 1 0 1.794595 1.401980 -1.417565 18 1 0 3.148097 -0.574794 -1.718260 19 1 0 0.893329 -1.339093 -1.060587 20 1 0 -3.002803 -1.848241 0.781587 21 1 0 -1.921351 -0.846725 -1.911722 22 1 0 -3.224825 1.291158 -1.509676 23 1 0 -0.864975 1.611926 -1.166067 24 1 0 2.073536 -2.391375 -0.257726 25 1 0 3.705380 -0.561223 -0.036559 26 1 0 3.366209 1.746926 -0.671388 27 1 0 2.441364 1.557967 1.597281 28 1 0 -1.594221 2.246827 0.316445 29 1 0 1.794761 -1.167953 1.906399 30 1 0 -0.818763 -1.406247 1.843330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402846 0.000000 3 C 2.555978 1.493774 0.000000 4 C 2.852464 2.507120 1.538255 0.000000 5 C 2.526000 2.809743 2.533898 1.536082 0.000000 6 C 1.496717 2.518231 3.034524 2.535781 1.538713 7 H 3.074447 2.935708 2.176511 1.107035 2.173163 8 H 3.457757 3.881740 3.492931 2.179844 1.104638 9 H 2.137821 3.253709 3.918295 3.480038 2.180709 10 C 2.266812 1.394331 2.589895 3.852235 4.086996 11 C 3.732387 2.644500 3.329834 4.808626 5.261193 12 C 4.342424 3.370036 3.906770 5.262920 5.458292 13 C 4.250020 3.739876 4.604660 5.723900 5.498743 14 C 3.039484 3.001693 4.115148 4.951705 4.438882 15 C 2.313695 2.276565 3.681131 4.648701 4.414174 16 H 4.213880 2.923086 3.139792 4.677515 5.429947 17 H 4.362866 3.290491 3.433250 4.697248 4.946608 18 H 4.979640 4.499791 5.168978 6.166869 5.826618 19 H 2.806470 2.784251 3.621429 4.235400 3.579661 20 H 2.140603 3.244352 3.680969 2.953106 2.179597 21 H 2.938663 3.021583 2.761287 2.172458 1.107057 22 H 3.921537 3.439331 2.178817 1.104609 2.180106 23 H 3.283109 2.136564 1.109342 2.182700 2.966335 24 H 3.656703 3.933969 5.105699 5.786132 5.052814 25 H 4.882807 4.468420 5.479435 6.651599 6.432398 26 H 5.416842 4.403767 4.840497 6.244442 6.521721 27 H 4.361919 3.464196 4.309148 5.767399 6.191742 28 H 3.272717 2.138288 1.108443 2.184243 3.476341 29 H 3.047785 3.169868 4.617776 5.588703 5.357976 30 H 1.086052 2.194596 3.496936 3.836745 3.498173 6 7 8 9 10 6 C 0.000000 7 H 2.764699 0.000000 8 H 2.178982 2.536372 0.000000 9 H 1.109670 3.826429 2.609683 0.000000 10 C 3.626233 4.293068 5.179359 4.111834 0.000000 11 C 5.031727 5.316790 6.362163 5.501746 1.480585 12 C 5.401954 6.015049 6.533315 5.641861 2.388811 13 C 5.194859 6.498358 6.525747 5.132517 2.788933 14 C 3.867836 5.645137 5.418407 3.674801 2.408977 15 C 3.589052 5.097662 5.446263 3.705152 1.435209 16 H 5.427759 5.136322 6.495467 6.053936 2.170057 17 H 5.193169 5.566489 5.972574 5.478365 2.740714 18 H 5.699454 7.051769 6.779926 5.515879 3.744846 19 H 3.271966 5.043071 4.514706 3.053794 2.691938 20 H 1.110210 2.761995 2.408249 1.769080 4.378479 21 H 2.176188 3.087677 1.770656 2.409793 4.083050 22 H 3.494600 1.769995 2.479227 4.328708 4.693523 23 H 3.697230 3.069525 3.903993 4.393570 2.849271 24 H 4.309841 6.441256 5.927606 3.852153 3.386263 25 H 5.949309 7.342273 7.465370 5.846016 3.313674 26 H 6.504102 6.989353 7.588659 6.737133 3.350867 27 H 5.771588 6.165670 7.290993 6.195427 2.154713 28 H 3.902392 2.405398 4.328229 4.872142 2.966739 29 H 4.354586 5.916147 6.353005 4.406178 2.202738 30 H 2.191739 3.859302 4.316077 2.589291 2.591009 11 12 13 14 15 11 C 0.000000 12 C 1.564183 0.000000 13 C 2.625245 1.547489 0.000000 14 C 3.080511 2.623563 1.565159 0.000000 15 C 2.456822 2.832535 2.396804 1.494473 0.000000 16 H 1.102298 2.207668 3.556899 4.044022 3.422895 17 H 2.178535 1.106418 2.172903 2.983134 3.381195 18 H 3.550144 2.174409 1.104095 2.184395 3.365752 19 H 3.501096 2.965884 2.202617 1.105177 2.180211 20 H 5.814108 6.363269 6.195315 4.838674 4.361116 21 H 5.107514 4.986480 4.932098 3.989569 4.320418 22 H 5.448728 5.757206 6.330862 5.714285 5.567039 23 H 3.225632 3.404664 4.216924 4.014298 3.918488 24 H 4.071278 3.560697 2.208021 1.101606 2.177041 25 H 2.991785 2.175014 1.105928 2.183576 2.708800 26 H 2.185380 1.103905 2.175104 3.550254 3.771930 27 H 1.105671 2.207380 3.005402 3.557430 2.754724 28 H 3.422318 4.289422 5.232301 4.915387 4.260355 29 H 2.939718 3.444849 2.902899 2.211469 1.079543 30 H 4.038569 4.794150 4.559541 3.295774 2.274958 16 17 18 19 20 16 H 0.000000 17 H 2.433848 0.000000 18 H 4.346549 2.414544 0.000000 19 H 4.273905 2.907438 2.469953 0.000000 20 H 6.148676 6.198003 6.760509 4.339664 0.000000 21 H 5.341813 4.371398 5.080421 2.981490 3.070258 22 H 5.172993 5.021488 6.643750 4.907045 3.892943 23 H 2.985641 2.679671 4.603412 3.436753 4.509592 24 H 5.085629 3.976503 2.566673 1.773350 5.210027 25 H 3.997144 3.067971 1.771684 3.092142 6.879353 26 H 2.594902 1.773623 2.556149 3.973679 7.456587 27 H 1.775644 3.087384 4.005116 4.225356 6.473529 28 H 2.926138 3.899311 5.881424 4.576346 4.355461 29 H 3.947589 4.201583 3.914270 3.105620 4.974397 30 H 4.634241 5.034800 5.395574 3.371721 2.468338 21 22 23 24 25 21 H 0.000000 22 H 2.535987 0.000000 23 H 2.777930 2.406211 0.000000 24 H 4.591380 6.572751 5.048400 0.000000 25 H 5.937832 7.323191 5.185220 2.461967 0.000000 26 H 6.018617 6.659743 4.262141 4.355187 2.417767 27 H 6.093352 6.467617 4.309395 4.378773 2.959415 28 H 3.826461 2.628096 1.769955 5.940961 6.007955 29 H 5.337671 6.550805 4.923613 2.501582 2.791715 30 H 3.953376 4.930292 4.262390 3.708140 4.971510 26 27 28 29 30 26 H 0.000000 27 H 2.457215 0.000000 28 H 5.082478 4.289641 0.000000 29 H 4.196541 2.818562 5.066939 0.000000 30 H 5.812082 4.413109 4.034558 2.625123 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098240 -0.843288 -0.918582 2 6 0 0.535228 0.406039 -0.618287 3 6 0 1.280898 1.516018 0.047508 4 6 0 2.723744 1.104011 0.386144 5 6 0 2.777280 -0.342266 0.900889 6 6 0 2.303037 -1.332318 -0.177317 7 1 0 3.359612 1.200115 -0.514945 8 1 0 3.803945 -0.595809 1.220108 9 1 0 2.074544 -2.313523 0.287865 10 6 0 -0.830950 0.346620 -0.890658 11 6 0 -1.952404 1.297746 -0.717936 12 6 0 -2.527465 0.925577 0.688286 13 6 0 -2.715756 -0.589761 0.939328 14 6 0 -1.496733 -1.481799 0.529479 15 6 0 -1.206660 -1.038352 -0.867898 16 1 0 -1.640146 2.354629 -0.741494 17 1 0 -1.843981 1.331926 1.457630 18 1 0 -2.927916 -0.753636 2.010383 19 1 0 -0.653847 -1.310409 1.223442 20 1 0 3.127062 -1.525596 -0.895782 21 1 0 2.138328 -0.438168 1.799843 22 1 0 3.146117 1.793176 1.139015 23 1 0 0.745900 1.818220 0.971137 24 1 0 -1.757759 -2.549782 0.598859 25 1 0 -3.606581 -0.938230 0.384282 26 1 0 -3.496546 1.436994 0.822234 27 1 0 -2.727391 1.170949 -1.496285 28 1 0 1.282454 2.409494 -0.608498 29 1 0 -1.787648 -1.481117 -1.662772 30 1 0 0.833100 -1.418593 -1.800758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7128212 0.6687094 0.5901854 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2481046991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000245 0.000110 -0.000010 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880364725875E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107697 0.000061996 -0.000032833 2 6 0.000098955 -0.000059185 0.000102585 3 6 -0.000023075 -0.000026448 -0.000026851 4 6 -0.000009321 -0.000004871 -0.000006480 5 6 0.000014823 0.000009217 0.000000011 6 6 -0.000008725 0.000003588 0.000000804 7 1 0.000002528 -0.000003135 0.000002749 8 1 0.000003211 -0.000001401 -0.000003312 9 1 -0.000011746 -0.000008731 -0.000003216 10 6 -0.000128773 0.000145087 0.000022543 11 6 0.000018512 0.000008928 -0.000018441 12 6 -0.000001113 -0.000001267 0.000011409 13 6 -0.000011782 -0.000001828 0.000004530 14 6 0.000014954 0.000017450 -0.000004621 15 6 -0.000024892 -0.000132156 -0.000068006 16 1 0.000005072 0.000001219 0.000007159 17 1 -0.000012857 -0.000008342 0.000007770 18 1 0.000009617 0.000004651 0.000001713 19 1 -0.000004245 -0.000004850 -0.000003403 20 1 0.000003475 0.000008647 0.000008589 21 1 0.000000862 0.000006189 0.000006365 22 1 -0.000006464 0.000000915 0.000003659 23 1 -0.000001846 -0.000010629 -0.000007138 24 1 0.000002345 -0.000000323 0.000003727 25 1 -0.000006793 -0.000004684 0.000008080 26 1 -0.000004059 0.000003941 -0.000016443 27 1 0.000003164 -0.000011929 -0.000001916 28 1 0.000006024 0.000004873 -0.000008417 29 1 -0.000034190 0.000003645 0.000019597 30 1 -0.000001358 -0.000000568 -0.000010212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145087 RMS 0.000034800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173215 RMS 0.000026151 Search for a saddle point. Step number 30 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03623 0.00075 0.00202 0.00363 0.00501 Eigenvalues --- 0.01052 0.01286 0.01506 0.01639 0.02003 Eigenvalues --- 0.02354 0.02862 0.02992 0.03055 0.03070 Eigenvalues --- 0.03128 0.03136 0.03328 0.03374 0.03399 Eigenvalues --- 0.03450 0.03876 0.03987 0.04465 0.04496 Eigenvalues --- 0.04762 0.05833 0.05915 0.06123 0.06651 Eigenvalues --- 0.06667 0.06771 0.06860 0.07102 0.07177 Eigenvalues --- 0.07272 0.07313 0.07567 0.07609 0.07925 Eigenvalues --- 0.08829 0.09057 0.09505 0.09541 0.09780 Eigenvalues --- 0.12256 0.12517 0.13277 0.14131 0.15199 Eigenvalues --- 0.16148 0.16469 0.24026 0.24401 0.24452 Eigenvalues --- 0.24549 0.25150 0.25316 0.25381 0.25405 Eigenvalues --- 0.25433 0.25438 0.25450 0.25525 0.25568 Eigenvalues --- 0.26169 0.26254 0.26866 0.27194 0.27446 Eigenvalues --- 0.27989 0.30412 0.31399 0.34395 0.34619 Eigenvalues --- 0.34842 0.35611 0.36300 0.38167 0.41285 Eigenvalues --- 0.43665 0.44113 0.48320 0.74672 Eigenvectors required to have negative eigenvalues: D4 D3 D8 D2 D14 1 0.35967 0.32042 -0.23203 0.20616 -0.19957 D54 D9 D10 D16 D1 1 0.19592 -0.19470 -0.19163 -0.17129 0.16691 RFO step: Lambda0=1.337181174D-07 Lambda=-5.66062807D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103087 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65100 -0.00009 0.00000 -0.00040 -0.00040 2.65059 R2 2.82839 0.00000 0.00000 0.00008 0.00008 2.82846 R3 2.05234 -0.00001 0.00000 0.00002 0.00002 2.05237 R4 2.82282 0.00002 0.00000 0.00026 0.00026 2.82308 R5 2.63490 -0.00017 0.00000 0.00001 0.00001 2.63491 R6 2.90688 -0.00001 0.00000 -0.00001 -0.00001 2.90687 R7 2.09635 0.00000 0.00000 0.00003 0.00003 2.09638 R8 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 R9 2.90277 -0.00001 0.00000 -0.00015 -0.00015 2.90263 R10 2.09199 0.00000 0.00000 -0.00002 -0.00002 2.09198 R11 2.08741 0.00000 0.00000 0.00002 0.00002 2.08743 R12 2.90775 -0.00001 0.00000 -0.00015 -0.00015 2.90760 R13 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08745 R14 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 R15 2.09697 0.00000 0.00000 -0.00004 -0.00004 2.09693 R16 2.09799 0.00000 0.00000 0.00004 0.00004 2.09803 R17 2.79790 -0.00001 0.00000 0.00004 0.00004 2.79794 R18 2.71215 0.00007 0.00000 0.00035 0.00035 2.71251 R19 2.95588 -0.00001 0.00000 -0.00001 -0.00001 2.95586 R20 2.08304 0.00000 0.00000 -0.00003 -0.00003 2.08301 R21 2.08942 0.00000 0.00000 0.00002 0.00002 2.08943 R22 2.92433 0.00001 0.00000 -0.00008 -0.00008 2.92425 R23 2.09083 0.00000 0.00000 0.00002 0.00002 2.09085 R24 2.08608 0.00000 0.00000 -0.00003 -0.00003 2.08605 R25 2.95772 0.00000 0.00000 -0.00002 -0.00002 2.95770 R26 2.08644 0.00000 0.00000 -0.00002 -0.00002 2.08642 R27 2.08990 0.00000 0.00000 0.00001 0.00001 2.08991 R28 2.82414 -0.00002 0.00000 -0.00007 -0.00007 2.82407 R29 2.08848 0.00001 0.00000 0.00004 0.00004 2.08852 R30 2.08173 0.00000 0.00000 -0.00002 -0.00002 2.08171 R31 2.04004 0.00000 0.00000 0.00003 0.00003 2.04007 A1 2.10368 0.00000 0.00000 0.00023 0.00023 2.10391 A2 2.15035 0.00000 0.00000 0.00013 0.00013 2.15048 A3 2.01056 -0.00001 0.00000 -0.00042 -0.00042 2.01014 A4 2.16135 0.00002 0.00000 -0.00035 -0.00035 2.16100 A5 1.88964 -0.00012 0.00000 0.00024 0.00024 1.88988 A6 2.22413 0.00010 0.00000 0.00011 0.00011 2.22424 A7 1.94692 0.00000 0.00000 0.00047 0.00047 1.94739 A8 1.91005 0.00000 0.00000 -0.00004 -0.00004 1.91001 A9 1.91333 0.00000 0.00000 -0.00023 -0.00023 1.91310 A10 1.91987 0.00000 0.00000 -0.00017 -0.00017 1.91970 A11 1.92289 0.00000 0.00000 -0.00002 -0.00002 1.92287 A12 1.84818 0.00000 0.00000 -0.00004 -0.00004 1.84815 A13 1.93761 -0.00001 0.00000 -0.00013 -0.00013 1.93748 A14 1.91380 0.00000 0.00000 0.00007 0.00007 1.91387 A15 1.91941 0.00001 0.00000 0.00002 0.00002 1.91943 A16 1.91185 0.00001 0.00000 0.00016 0.00016 1.91201 A17 1.92378 0.00000 0.00000 -0.00006 -0.00006 1.92373 A18 1.85562 0.00000 0.00000 -0.00005 -0.00005 1.85556 A19 1.93934 0.00000 0.00000 -0.00017 -0.00017 1.93917 A20 1.92339 -0.00001 0.00000 0.00013 0.00013 1.92352 A21 1.91087 0.00000 0.00000 -0.00006 -0.00006 1.91081 A22 1.91906 0.00000 0.00000 0.00010 0.00010 1.91915 A23 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A24 1.85655 0.00000 0.00000 0.00003 0.00003 1.85658 A25 1.96590 0.00000 0.00000 -0.00019 -0.00019 1.96571 A26 1.90792 0.00001 0.00000 0.00034 0.00034 1.90827 A27 1.91117 0.00000 0.00000 -0.00025 -0.00025 1.91092 A28 1.91629 0.00000 0.00000 -0.00004 -0.00004 1.91624 A29 1.91423 0.00001 0.00000 0.00015 0.00015 1.91438 A30 1.84438 0.00000 0.00000 0.00001 0.00001 1.84439 A31 2.33503 0.00012 0.00000 -0.00006 -0.00006 2.33496 A32 1.86975 -0.00015 0.00000 -0.00024 -0.00024 1.86951 A33 2.00400 0.00003 0.00000 0.00006 0.00006 2.00406 A34 1.80339 -0.00003 0.00000 -0.00022 -0.00022 1.80317 A35 1.98108 0.00001 0.00000 0.00011 0.00011 1.98119 A36 1.95531 0.00000 0.00000 -0.00004 -0.00004 1.95527 A37 1.92996 0.00001 0.00000 0.00009 0.00009 1.93005 A38 1.92612 0.00001 0.00000 0.00003 0.00003 1.92616 A39 1.86865 0.00000 0.00000 0.00002 0.00002 1.86867 A40 2.00817 0.00002 0.00000 -0.00029 -0.00029 2.00788 A41 1.88665 -0.00001 0.00000 0.00000 0.00000 1.88665 A42 1.89821 -0.00001 0.00000 0.00015 0.00015 1.89836 A43 1.89863 -0.00001 0.00000 0.00000 0.00000 1.89863 A44 1.90409 0.00000 0.00000 0.00015 0.00015 1.90424 A45 1.86270 0.00000 0.00000 0.00000 0.00000 1.86271 A46 2.00517 0.00001 0.00000 -0.00031 -0.00031 2.00486 A47 1.90296 -0.00001 0.00000 0.00013 0.00013 1.90310 A48 1.90195 0.00000 0.00000 0.00002 0.00002 1.90197 A49 1.89557 0.00000 0.00000 0.00012 0.00012 1.89569 A50 1.89269 0.00000 0.00000 0.00003 0.00003 1.89272 A51 1.86013 0.00000 0.00000 0.00003 0.00003 1.86016 A52 1.79969 0.00000 0.00000 -0.00024 -0.00024 1.79945 A53 1.91898 -0.00001 0.00000 0.00003 0.00003 1.91901 A54 1.92997 0.00001 0.00000 0.00013 0.00013 1.93010 A55 1.97477 0.00001 0.00000 -0.00004 -0.00004 1.97473 A56 1.97420 -0.00001 0.00000 0.00015 0.00015 1.97434 A57 1.86661 0.00000 0.00000 -0.00002 -0.00002 1.86659 A58 1.93048 -0.00001 0.00000 0.00016 0.00016 1.93063 A59 2.12350 -0.00002 0.00000 -0.00028 -0.00028 2.12323 A60 2.05140 0.00002 0.00000 0.00028 0.00028 2.05167 D1 0.38659 -0.00002 0.00000 -0.00064 -0.00064 0.38595 D2 -2.62769 -0.00001 0.00000 -0.00060 -0.00060 -2.62829 D3 -2.53900 -0.00001 0.00000 -0.00023 -0.00023 -2.53923 D4 0.72991 0.00000 0.00000 -0.00019 -0.00019 0.72972 D5 0.01784 0.00001 0.00000 0.00182 0.00182 0.01966 D6 2.15313 0.00000 0.00000 0.00188 0.00188 2.15501 D7 -2.11714 0.00000 0.00000 0.00194 0.00194 -2.11520 D8 2.95993 0.00000 0.00000 0.00150 0.00150 2.96142 D9 -1.18797 0.00000 0.00000 0.00156 0.00156 -1.18641 D10 0.82495 0.00000 0.00000 0.00162 0.00162 0.82656 D11 -0.02192 0.00002 0.00000 -0.00086 -0.00086 -0.02277 D12 -2.15052 0.00002 0.00000 -0.00093 -0.00093 -2.15145 D13 2.11278 0.00002 0.00000 -0.00073 -0.00073 2.11205 D14 2.96724 -0.00001 0.00000 -0.00090 -0.00090 2.96634 D15 0.83864 0.00000 0.00000 -0.00097 -0.00097 0.83766 D16 -1.18125 -0.00001 0.00000 -0.00078 -0.00078 -1.18202 D17 3.07802 -0.00001 0.00000 -0.00045 -0.00045 3.07757 D18 0.37847 0.00000 0.00000 0.00022 0.00022 0.37869 D19 0.06965 0.00001 0.00000 -0.00037 -0.00037 0.06928 D20 -2.62991 0.00002 0.00000 0.00031 0.00031 -2.62960 D21 -0.69900 -0.00001 0.00000 0.00106 0.00106 -0.69795 D22 1.41594 -0.00001 0.00000 0.00122 0.00122 1.41716 D23 -2.83275 0.00000 0.00000 0.00120 0.00120 -2.83155 D24 1.42392 -0.00001 0.00000 0.00120 0.00120 1.42513 D25 -2.74432 -0.00001 0.00000 0.00136 0.00136 -2.74296 D26 -0.70982 0.00000 0.00000 0.00135 0.00135 -0.70847 D27 -2.82819 -0.00001 0.00000 0.00105 0.00105 -2.82714 D28 -0.71325 -0.00001 0.00000 0.00121 0.00121 -0.71204 D29 1.32125 0.00000 0.00000 0.00119 0.00119 1.32244 D30 1.09325 0.00000 0.00000 0.00011 0.00011 1.09336 D31 -3.05828 0.00000 0.00000 0.00021 0.00021 -3.05807 D32 -1.02205 0.00000 0.00000 0.00028 0.00028 -1.02177 D33 -1.02284 0.00000 0.00000 0.00001 0.00001 -1.02284 D34 1.10882 0.00000 0.00000 0.00010 0.00010 1.10892 D35 -3.13815 0.00000 0.00000 0.00017 0.00017 -3.13797 D36 -3.05873 0.00000 0.00000 0.00001 0.00001 -3.05872 D37 -0.92707 0.00000 0.00000 0.00011 0.00011 -0.92697 D38 1.10915 0.00000 0.00000 0.00018 0.00018 1.10933 D39 -0.73220 0.00000 0.00000 -0.00171 -0.00171 -0.73391 D40 -2.86278 -0.00001 0.00000 -0.00199 -0.00199 -2.86476 D41 1.40105 -0.00001 0.00000 -0.00206 -0.00206 1.39900 D42 -2.86638 0.00000 0.00000 -0.00182 -0.00182 -2.86821 D43 1.28623 -0.00001 0.00000 -0.00210 -0.00210 1.28413 D44 -0.73312 -0.00001 0.00000 -0.00217 -0.00217 -0.73530 D45 1.38197 0.00000 0.00000 -0.00191 -0.00191 1.38006 D46 -0.74860 -0.00001 0.00000 -0.00219 -0.00219 -0.75079 D47 -2.76796 -0.00001 0.00000 -0.00225 -0.00226 -2.77022 D48 -1.62099 0.00003 0.00000 0.00076 0.00076 -1.62023 D49 0.46988 0.00003 0.00000 0.00079 0.00079 0.47066 D50 2.58899 0.00003 0.00000 0.00087 0.00087 2.58985 D51 1.05337 -0.00002 0.00000 -0.00001 -0.00001 1.05336 D52 -3.13895 -0.00002 0.00000 0.00002 0.00002 -3.13893 D53 -1.01983 -0.00001 0.00000 0.00010 0.00010 -1.01974 D54 1.47732 0.00004 0.00000 -0.00005 -0.00005 1.47727 D55 -2.28702 0.00004 0.00000 0.00031 0.00031 -2.28671 D56 -1.31709 0.00001 0.00000 0.00050 0.00050 -1.31659 D57 1.20176 0.00001 0.00000 0.00086 0.00086 1.20261 D58 -0.79768 0.00001 0.00000 -0.00114 -0.00114 -0.79882 D59 1.32790 0.00001 0.00000 -0.00134 -0.00134 1.32656 D60 -2.93918 0.00000 0.00000 -0.00126 -0.00126 -2.94044 D61 -2.92328 0.00001 0.00000 -0.00120 -0.00120 -2.92448 D62 -0.79770 0.00000 0.00000 -0.00140 -0.00140 -0.79910 D63 1.21840 0.00000 0.00000 -0.00131 -0.00131 1.21709 D64 1.29565 0.00000 0.00000 -0.00130 -0.00130 1.29435 D65 -2.86195 -0.00001 0.00000 -0.00150 -0.00150 -2.86345 D66 -0.84585 -0.00001 0.00000 -0.00142 -0.00142 -0.84727 D67 0.81367 0.00001 0.00000 0.00179 0.00179 0.81546 D68 2.94558 0.00001 0.00000 0.00183 0.00183 2.94741 D69 -1.31372 0.00001 0.00000 0.00195 0.00195 -1.31177 D70 -1.30542 0.00001 0.00000 0.00199 0.00199 -1.30343 D71 0.82649 0.00001 0.00000 0.00203 0.00203 0.82852 D72 2.85038 0.00001 0.00000 0.00215 0.00215 2.85253 D73 2.95202 0.00002 0.00000 0.00190 0.00190 2.95392 D74 -1.19926 0.00001 0.00000 0.00195 0.00195 -1.19731 D75 0.82463 0.00001 0.00000 0.00206 0.00206 0.82670 D76 -0.88228 -0.00001 0.00000 -0.00111 -0.00111 -0.88339 D77 1.22829 -0.00001 0.00000 -0.00128 -0.00128 1.22700 D78 -2.99759 -0.00001 0.00000 -0.00121 -0.00121 -2.99880 D79 -3.01818 0.00000 0.00000 -0.00116 -0.00116 -3.01934 D80 -0.90762 0.00000 0.00000 -0.00133 -0.00133 -0.90895 D81 1.14969 0.00000 0.00000 -0.00125 -0.00125 1.14843 D82 1.25012 0.00000 0.00000 -0.00127 -0.00127 1.24885 D83 -2.92250 0.00000 0.00000 -0.00145 -0.00145 -2.92395 D84 -0.86519 0.00000 0.00000 -0.00137 -0.00137 -0.86656 D85 1.08974 -0.00002 0.00000 0.00003 0.00003 1.08977 D86 -1.45766 -0.00001 0.00000 -0.00009 -0.00009 -1.45775 D87 -0.98239 -0.00002 0.00000 0.00017 0.00017 -0.98223 D88 2.75340 0.00000 0.00000 0.00004 0.00004 2.75344 D89 -3.10844 -0.00002 0.00000 0.00011 0.00011 -3.10833 D90 0.62735 0.00000 0.00000 -0.00002 -0.00002 0.62734 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004105 0.001800 NO RMS Displacement 0.001031 0.001200 YES Predicted change in Energy=-2.161584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072251 -0.930831 0.900516 2 6 0 -0.629959 0.351541 0.543748 3 6 0 -1.437835 1.315161 -0.262816 4 6 0 -2.791635 0.712200 -0.674971 5 6 0 -2.638822 -0.763260 -1.073687 6 6 0 -2.149208 -1.610259 0.113859 7 1 0 -3.508049 0.796730 0.164740 8 1 0 -3.599795 -1.158849 -1.448184 9 1 0 -1.775412 -2.589073 -0.251546 10 6 0 0.706819 0.473822 0.920894 11 6 0 1.724815 1.536184 0.755784 12 6 0 2.452074 1.135304 -0.569748 13 6 0 2.830465 -0.360915 -0.682611 14 6 0 1.689411 -1.359528 -0.294721 15 6 0 1.236229 -0.855307 1.037091 16 1 0 1.295112 2.547748 0.671402 17 1 0 1.792556 1.400921 -1.417492 18 1 0 3.149096 -0.574745 -1.717867 19 1 0 0.893269 -1.338536 -1.060999 20 1 0 -3.003577 -1.846069 0.782481 21 1 0 -1.919387 -0.846845 -1.910943 22 1 0 -3.223625 1.290828 -1.510889 23 1 0 -0.864821 1.612768 -1.164902 24 1 0 2.073389 -2.391411 -0.258791 25 1 0 3.704971 -0.560463 -0.035691 26 1 0 3.364731 1.747602 -0.673300 27 1 0 2.442184 1.557473 1.596889 28 1 0 -1.594949 2.246216 0.317784 29 1 0 1.794845 -1.168629 1.906125 30 1 0 -0.818562 -1.406754 1.843212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402634 0.000000 3 C 2.555674 1.493912 0.000000 4 C 2.852716 2.507627 1.538249 0.000000 5 C 2.525807 2.809698 2.533715 1.536004 0.000000 6 C 1.496759 2.518249 3.034142 2.535504 1.538634 7 H 3.075539 2.936876 2.176548 1.107027 2.173206 8 H 3.457869 3.881880 3.492835 2.179864 1.104631 9 H 2.138094 3.254499 3.918817 3.480000 2.180593 10 C 2.266839 1.394334 2.590089 3.852634 4.086813 11 C 3.732384 2.644484 3.329977 4.808776 5.260773 12 C 4.341826 3.369433 3.906141 5.261803 5.456713 13 C 4.249975 3.739797 4.604763 5.723604 5.497992 14 C 3.039597 3.001710 4.115172 4.951406 4.438009 15 C 2.313750 2.276517 3.681210 4.648863 4.413601 16 H 4.213955 2.923273 3.140228 4.677976 5.429912 17 H 4.360889 3.288805 3.431626 4.694729 4.943580 18 H 4.980210 4.500462 5.169995 6.167345 5.826705 19 H 2.806606 2.784205 3.621222 4.234744 3.578655 20 H 2.140470 3.243539 3.679344 2.951919 2.179652 21 H 2.937515 3.020639 2.760885 2.172342 1.107055 22 H 3.921614 3.439607 2.178836 1.104620 2.180004 23 H 3.283120 2.136665 1.109358 2.182583 2.966632 24 H 3.656821 3.933948 5.105623 5.785678 5.051719 25 H 4.882162 4.467563 5.478869 6.650883 6.431351 26 H 5.416430 4.403151 4.839436 6.242828 6.519769 27 H 4.362092 3.464310 4.309497 5.767902 6.191478 28 H 3.272067 2.138238 1.108443 2.184222 3.476033 29 H 3.047628 3.169646 4.617762 5.588861 5.357331 30 H 1.086065 2.194488 3.496809 3.837216 3.497961 6 7 8 9 10 6 C 0.000000 7 H 2.764531 0.000000 8 H 2.178980 2.536578 0.000000 9 H 1.109649 3.826092 2.608804 0.000000 10 C 3.626512 4.294316 5.179293 4.113078 0.000000 11 C 5.031920 5.317799 6.361773 5.503094 1.480604 12 C 5.401595 6.014746 6.531455 5.643037 2.388615 13 C 5.195418 6.498839 6.524649 5.134648 2.788886 14 C 3.868437 5.645719 5.417237 3.676771 2.409228 15 C 3.589359 5.098862 5.445720 3.706280 1.435396 16 H 5.428003 5.137424 6.495508 6.055319 2.170139 17 H 5.191315 5.564613 5.969155 5.478127 2.739779 18 H 5.700836 7.052853 6.779487 5.518912 3.745300 19 H 3.272735 5.043153 4.513294 3.056291 2.692083 20 H 1.110229 2.760522 2.409069 1.769083 4.378138 21 H 2.176107 3.087661 1.770668 2.410329 4.081718 22 H 3.494351 1.769962 2.479185 4.328614 4.693555 23 H 3.697673 3.069287 3.904126 4.395323 2.849174 24 H 4.310383 6.441745 5.926119 3.853881 3.386552 25 H 5.949441 7.342330 7.464102 5.847773 3.312660 26 H 6.503720 6.988675 7.586338 6.738375 3.350890 27 H 5.771896 6.167256 7.290843 6.196666 2.154707 28 H 3.901434 2.405075 4.328108 4.872035 2.967029 29 H 4.354630 5.917409 6.352450 4.406806 2.202754 30 H 2.191505 3.860822 4.316248 2.588716 2.591143 11 12 13 14 15 11 C 0.000000 12 C 1.564176 0.000000 13 C 2.624963 1.547446 0.000000 14 C 3.080578 2.623257 1.565149 0.000000 15 C 2.457047 2.832444 2.396536 1.494435 0.000000 16 H 1.102283 2.207716 3.556822 4.044215 3.423154 17 H 2.178535 1.106430 2.172872 2.981834 3.380096 18 H 3.550148 2.174462 1.104085 2.184470 3.365645 19 H 3.500884 2.964976 2.202646 1.105199 2.180164 20 H 5.813608 6.362486 6.195823 4.839548 4.361467 21 H 5.105925 4.983712 4.930113 3.987285 4.318436 22 H 5.448400 5.755301 6.329795 5.713263 5.566723 23 H 3.225076 3.403523 4.217009 4.014456 3.918492 24 H 4.071470 3.560592 2.208099 1.101596 2.177100 25 H 2.990549 2.174993 1.105932 2.183594 2.707855 26 H 2.185476 1.103891 2.175171 3.550250 3.772412 27 H 1.105681 2.207406 3.004513 3.557211 2.754852 28 H 3.422985 4.289549 5.232802 4.915646 4.260566 29 H 2.940102 3.445287 2.902837 2.211624 1.079556 30 H 4.038830 4.793901 4.559491 3.295894 2.275103 16 17 18 19 20 16 H 0.000000 17 H 2.434367 0.000000 18 H 4.346933 2.415302 0.000000 19 H 4.273862 2.905242 2.470548 0.000000 20 H 6.147902 6.195621 6.761907 4.340670 0.000000 21 H 5.340859 4.367432 5.079452 2.979127 3.070579 22 H 5.173125 5.018257 6.643401 4.905586 3.892056 23 H 2.985215 2.677747 4.604618 3.436840 4.508895 24 H 5.085889 3.975329 2.566383 1.773349 5.211260 25 H 3.996046 3.068182 1.771699 3.092301 6.879448 26 H 2.594568 1.773625 2.555565 3.972742 7.455811 27 H 1.775653 3.087559 4.004209 4.224971 6.473305 28 H 2.927187 3.898833 5.882828 4.576322 4.352813 29 H 3.947877 4.201074 3.914078 3.105726 4.974570 30 H 4.634527 5.033207 5.395909 3.371864 2.468286 21 22 23 24 25 21 H 0.000000 22 H 2.535888 0.000000 23 H 2.778198 2.405683 0.000000 24 H 4.588850 6.571529 5.048521 0.000000 25 H 5.935654 7.321812 5.184694 2.462560 0.000000 26 H 6.015382 6.657074 4.260160 4.355549 2.418568 27 H 6.091710 6.467671 4.308924 4.378727 2.957297 28 H 3.826162 2.628573 1.769944 5.941106 6.007625 29 H 5.335641 6.550568 4.923535 2.501928 2.790895 30 H 3.952087 4.930646 4.262441 3.708281 4.970798 26 27 28 29 30 26 H 0.000000 27 H 2.457845 0.000000 28 H 5.082253 4.290562 0.000000 29 H 4.197901 2.818919 5.067020 0.000000 30 H 5.812292 4.413590 4.034092 2.624987 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098156 -0.843363 -0.918570 2 6 0 0.535047 0.405805 -0.618782 3 6 0 1.281027 1.515904 0.046776 4 6 0 2.723552 1.103954 0.386816 5 6 0 2.776477 -0.342356 0.901300 6 6 0 2.303479 -1.331935 -0.177774 7 1 0 3.360426 1.200410 -0.513515 8 1 0 3.802695 -0.596065 1.221797 9 1 0 2.076354 -2.313863 0.286504 10 6 0 -0.831148 0.346423 -0.891089 11 6 0 -1.952546 1.297604 -0.718145 12 6 0 -2.526568 0.925784 0.688587 13 6 0 -2.715828 -0.589458 0.939210 14 6 0 -1.496706 -1.481647 0.530028 15 6 0 -1.206764 -1.038756 -0.867512 16 1 0 -1.640457 2.354506 -0.742347 17 1 0 -1.841845 1.331243 1.457316 18 1 0 -2.928971 -0.753548 2.010026 19 1 0 -0.653823 -1.309694 1.223891 20 1 0 3.127588 -1.523463 -0.896640 21 1 0 2.136317 -0.438414 1.799376 22 1 0 3.145068 1.792921 1.140364 23 1 0 0.745578 1.819046 0.969854 24 1 0 -1.757509 -2.549633 0.600035 25 1 0 -3.606297 -0.937430 0.383270 26 1 0 -3.494998 1.438085 0.823742 27 1 0 -2.728001 1.170338 -1.495963 28 1 0 1.283229 2.408855 -0.609943 29 1 0 -1.787515 -1.481849 -1.662394 30 1 0 0.833090 -1.419199 -1.800437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7127264 0.6687597 0.5902701 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2554193098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000006 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880363186927E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047144 -0.000126858 0.000042283 2 6 0.000024302 0.000097556 -0.000012223 3 6 0.000051747 0.000010080 -0.000003125 4 6 0.000002821 0.000019368 0.000009585 5 6 -0.000008344 -0.000012796 -0.000022081 6 6 0.000007146 -0.000000648 0.000012915 7 1 0.000004373 -0.000009529 0.000005080 8 1 -0.000001096 -0.000000898 -0.000002251 9 1 0.000005212 -0.000006477 0.000010105 10 6 -0.000079765 0.000022593 -0.000012086 11 6 0.000012614 -0.000020003 0.000002695 12 6 0.000004575 0.000014964 0.000004943 13 6 -0.000002101 -0.000009658 -0.000012265 14 6 -0.000000859 0.000027180 -0.000006908 15 6 -0.000071780 0.000006274 -0.000008084 16 1 -0.000001022 -0.000000896 0.000005216 17 1 -0.000005955 -0.000002240 0.000003979 18 1 0.000005014 0.000004990 0.000000228 19 1 0.000004584 -0.000008072 -0.000001616 20 1 -0.000003939 0.000005541 -0.000004964 21 1 0.000001575 -0.000003459 -0.000005724 22 1 -0.000003355 0.000009924 0.000008878 23 1 0.000003095 -0.000015113 0.000003714 24 1 0.000005588 0.000002397 0.000010538 25 1 0.000000010 -0.000007310 0.000000906 26 1 -0.000001510 0.000001486 -0.000008402 27 1 0.000002271 -0.000006522 -0.000006982 28 1 0.000001573 0.000009519 -0.000009946 29 1 -0.000027475 -0.000005180 -0.000002044 30 1 0.000023555 0.000003787 -0.000002364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126858 RMS 0.000023975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155707 RMS 0.000024258 Search for a saddle point. Step number 31 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03100 0.00051 0.00207 0.00354 0.00552 Eigenvalues --- 0.01065 0.01232 0.01510 0.01625 0.01986 Eigenvalues --- 0.02327 0.02867 0.02993 0.03054 0.03070 Eigenvalues --- 0.03128 0.03137 0.03328 0.03374 0.03399 Eigenvalues --- 0.03450 0.03839 0.03988 0.04465 0.04496 Eigenvalues --- 0.04748 0.05834 0.05914 0.06123 0.06652 Eigenvalues --- 0.06671 0.06771 0.06860 0.07112 0.07177 Eigenvalues --- 0.07272 0.07314 0.07576 0.07608 0.07928 Eigenvalues --- 0.08852 0.09058 0.09508 0.09542 0.09785 Eigenvalues --- 0.12267 0.12469 0.13288 0.14146 0.15227 Eigenvalues --- 0.16151 0.16473 0.23977 0.24397 0.24452 Eigenvalues --- 0.24544 0.25141 0.25316 0.25360 0.25405 Eigenvalues --- 0.25432 0.25437 0.25443 0.25485 0.25565 Eigenvalues --- 0.26175 0.26223 0.26865 0.27168 0.27446 Eigenvalues --- 0.27877 0.30398 0.31400 0.34401 0.34633 Eigenvalues --- 0.34844 0.35612 0.36304 0.38176 0.41316 Eigenvalues --- 0.43682 0.44077 0.48362 0.74424 Eigenvectors required to have negative eigenvalues: D4 D3 D8 D14 D54 1 0.35781 0.32330 -0.22394 -0.20551 0.18995 D2 D9 D10 D16 D15 1 0.18954 -0.18242 -0.17931 -0.17268 -0.16929 RFO step: Lambda0=1.348930274D-07 Lambda=-3.89674932D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060111 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65059 0.00007 0.00000 0.00017 0.00017 2.65077 R2 2.82846 -0.00001 0.00000 -0.00001 -0.00001 2.82846 R3 2.05237 0.00000 0.00000 0.00002 0.00002 2.05239 R4 2.82308 -0.00005 0.00000 -0.00017 -0.00017 2.82291 R5 2.63491 -0.00016 0.00000 0.00000 0.00000 2.63491 R6 2.90687 0.00001 0.00000 0.00001 0.00001 2.90688 R7 2.09638 -0.00001 0.00000 -0.00002 -0.00002 2.09636 R8 2.09465 0.00000 0.00000 0.00001 0.00001 2.09466 R9 2.90263 0.00004 0.00000 0.00013 0.00013 2.90276 R10 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 R11 2.08743 0.00000 0.00000 -0.00001 -0.00001 2.08742 R12 2.90760 0.00003 0.00000 0.00009 0.00009 2.90769 R13 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 R14 2.09203 0.00001 0.00000 0.00001 0.00001 2.09204 R15 2.09693 0.00000 0.00000 -0.00001 -0.00001 2.09693 R16 2.09803 0.00000 0.00000 0.00001 0.00001 2.09804 R17 2.79794 -0.00001 0.00000 0.00002 0.00002 2.79796 R18 2.71251 -0.00005 0.00000 -0.00023 -0.00023 2.71228 R19 2.95586 0.00000 0.00000 -0.00001 -0.00001 2.95586 R20 2.08301 0.00000 0.00000 -0.00001 -0.00001 2.08301 R21 2.08943 0.00000 0.00000 -0.00001 -0.00001 2.08942 R22 2.92425 0.00001 0.00000 0.00001 0.00001 2.92426 R23 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 R24 2.08605 0.00000 0.00000 -0.00002 -0.00002 2.08603 R25 2.95770 0.00000 0.00000 -0.00001 -0.00001 2.95769 R26 2.08642 0.00000 0.00000 -0.00002 -0.00002 2.08640 R27 2.08991 0.00000 0.00000 0.00001 0.00001 2.08992 R28 2.82407 0.00000 0.00000 0.00008 0.00008 2.82415 R29 2.08852 0.00000 0.00000 -0.00001 -0.00001 2.08851 R30 2.08171 0.00000 0.00000 0.00001 0.00001 2.08172 R31 2.04007 -0.00001 0.00000 -0.00001 -0.00001 2.04006 A1 2.10391 -0.00004 0.00000 -0.00022 -0.00022 2.10369 A2 2.15048 0.00000 0.00000 -0.00008 -0.00008 2.15040 A3 2.01014 0.00004 0.00000 0.00033 0.00033 2.01047 A4 2.16100 0.00007 0.00000 0.00046 0.00046 2.16146 A5 1.88988 -0.00013 0.00000 -0.00024 -0.00024 1.88964 A6 2.22424 0.00005 0.00000 -0.00027 -0.00027 2.22397 A7 1.94739 -0.00004 0.00000 -0.00018 -0.00018 1.94721 A8 1.91001 0.00001 0.00000 -0.00002 -0.00002 1.90999 A9 1.91310 0.00002 0.00000 0.00014 0.00014 1.91324 A10 1.91970 0.00001 0.00000 0.00006 0.00006 1.91977 A11 1.92287 0.00001 0.00000 0.00000 0.00000 1.92288 A12 1.84815 -0.00001 0.00000 0.00001 0.00001 1.84815 A13 1.93748 0.00001 0.00000 0.00011 0.00011 1.93759 A14 1.91387 0.00000 0.00000 -0.00002 -0.00002 1.91385 A15 1.91943 -0.00001 0.00000 -0.00005 -0.00005 1.91938 A16 1.91201 0.00000 0.00000 -0.00010 -0.00010 1.91191 A17 1.92373 0.00000 0.00000 0.00004 0.00004 1.92377 A18 1.85556 0.00000 0.00000 0.00003 0.00003 1.85559 A19 1.93917 0.00001 0.00000 -0.00006 -0.00006 1.93911 A20 1.92352 0.00000 0.00000 -0.00001 -0.00001 1.92351 A21 1.91081 -0.00001 0.00000 0.00006 0.00006 1.91087 A22 1.91915 -0.00001 0.00000 0.00000 0.00000 1.91915 A23 1.91279 0.00000 0.00000 0.00004 0.00004 1.91282 A24 1.85658 0.00000 0.00000 -0.00002 -0.00002 1.85656 A25 1.96571 -0.00001 0.00000 0.00000 0.00000 1.96571 A26 1.90827 0.00000 0.00000 -0.00004 -0.00004 1.90823 A27 1.91092 0.00000 0.00000 0.00002 0.00002 1.91094 A28 1.91624 0.00001 0.00000 0.00019 0.00019 1.91643 A29 1.91438 0.00000 0.00000 -0.00019 -0.00019 1.91419 A30 1.84439 0.00000 0.00000 0.00002 0.00002 1.84441 A31 2.33496 0.00010 0.00000 0.00009 0.00009 2.33506 A32 1.86951 -0.00013 0.00000 0.00003 0.00003 1.86954 A33 2.00406 0.00003 0.00000 -0.00017 -0.00017 2.00390 A34 1.80317 -0.00001 0.00000 -0.00006 -0.00006 1.80311 A35 1.98119 0.00001 0.00000 0.00003 0.00003 1.98122 A36 1.95527 0.00000 0.00000 -0.00002 -0.00002 1.95525 A37 1.93005 0.00000 0.00000 0.00005 0.00005 1.93010 A38 1.92616 0.00001 0.00000 -0.00004 -0.00004 1.92612 A39 1.86867 0.00000 0.00000 0.00003 0.00003 1.86870 A40 2.00788 0.00000 0.00000 -0.00025 -0.00025 2.00763 A41 1.88665 0.00000 0.00000 0.00002 0.00002 1.88667 A42 1.89836 0.00000 0.00000 0.00012 0.00012 1.89848 A43 1.89863 -0.00001 0.00000 0.00002 0.00002 1.89865 A44 1.90424 0.00001 0.00000 0.00011 0.00011 1.90436 A45 1.86271 0.00000 0.00000 0.00000 0.00000 1.86271 A46 2.00486 -0.00001 0.00000 -0.00018 -0.00018 2.00468 A47 1.90310 0.00000 0.00000 0.00008 0.00008 1.90318 A48 1.90197 0.00001 0.00000 0.00004 0.00004 1.90201 A49 1.89569 0.00001 0.00000 0.00010 0.00010 1.89579 A50 1.89272 0.00000 0.00000 0.00000 0.00000 1.89271 A51 1.86016 0.00000 0.00000 -0.00003 -0.00003 1.86013 A52 1.79945 0.00001 0.00000 0.00010 0.00010 1.79956 A53 1.91901 -0.00001 0.00000 0.00000 0.00000 1.91902 A54 1.93010 0.00000 0.00000 -0.00004 -0.00004 1.93006 A55 1.97473 0.00000 0.00000 0.00001 0.00001 1.97473 A56 1.97434 -0.00001 0.00000 -0.00009 -0.00009 1.97425 A57 1.86659 0.00000 0.00000 0.00002 0.00002 1.86661 A58 1.93063 -0.00001 0.00000 -0.00001 -0.00001 1.93063 A59 2.12323 0.00000 0.00000 0.00014 0.00014 2.12337 A60 2.05167 0.00000 0.00000 -0.00010 -0.00010 2.05157 D1 0.38595 -0.00001 0.00000 -0.00076 -0.00076 0.38520 D2 -2.62829 -0.00001 0.00000 -0.00035 -0.00035 -2.62864 D3 -2.53923 -0.00001 0.00000 -0.00094 -0.00094 -2.54017 D4 0.72972 0.00000 0.00000 -0.00054 -0.00054 0.72918 D5 0.01966 0.00001 0.00000 0.00104 0.00104 0.02070 D6 2.15501 0.00002 0.00000 0.00125 0.00125 2.15626 D7 -2.11520 0.00002 0.00000 0.00127 0.00127 -2.11394 D8 2.96142 0.00000 0.00000 0.00117 0.00117 2.96259 D9 -1.18641 0.00001 0.00000 0.00138 0.00138 -1.18504 D10 0.82656 0.00001 0.00000 0.00139 0.00139 0.82795 D11 -0.02277 0.00001 0.00000 0.00006 0.00006 -0.02272 D12 -2.15145 0.00002 0.00000 0.00011 0.00011 -2.15134 D13 2.11205 0.00001 0.00000 0.00003 0.00003 2.11208 D14 2.96634 0.00000 0.00000 -0.00041 -0.00041 2.96593 D15 0.83766 0.00000 0.00000 -0.00035 -0.00035 0.83731 D16 -1.18202 -0.00001 0.00000 -0.00043 -0.00043 -1.18245 D17 3.07757 0.00000 0.00000 -0.00004 -0.00004 3.07754 D18 0.37869 0.00000 0.00000 0.00013 0.00013 0.37882 D19 0.06928 0.00001 0.00000 0.00031 0.00031 0.06959 D20 -2.62960 0.00000 0.00000 0.00048 0.00048 -2.62913 D21 -0.69795 0.00000 0.00000 0.00024 0.00024 -0.69770 D22 1.41716 0.00000 0.00000 0.00017 0.00017 1.41733 D23 -2.83155 0.00000 0.00000 0.00016 0.00016 -2.83139 D24 1.42513 -0.00001 0.00000 0.00014 0.00014 1.42527 D25 -2.74296 -0.00001 0.00000 0.00007 0.00007 -2.74289 D26 -0.70847 -0.00001 0.00000 0.00005 0.00005 -0.70842 D27 -2.82714 0.00000 0.00000 0.00019 0.00019 -2.82696 D28 -0.71204 0.00000 0.00000 0.00012 0.00012 -0.71192 D29 1.32244 0.00000 0.00000 0.00010 0.00010 1.32254 D30 1.09336 0.00001 0.00000 0.00004 0.00004 1.09340 D31 -3.05807 0.00001 0.00000 -0.00001 -0.00001 -3.05808 D32 -1.02177 0.00000 0.00000 0.00000 0.00000 -1.02177 D33 -1.02284 0.00000 0.00000 0.00007 0.00007 -1.02277 D34 1.10892 0.00000 0.00000 0.00002 0.00002 1.10894 D35 -3.13797 0.00000 0.00000 0.00003 0.00003 -3.13794 D36 -3.05872 0.00000 0.00000 0.00008 0.00008 -3.05865 D37 -0.92697 0.00000 0.00000 0.00002 0.00002 -0.92694 D38 1.10933 0.00000 0.00000 0.00003 0.00003 1.10936 D39 -0.73391 0.00001 0.00000 -0.00058 -0.00058 -0.73449 D40 -2.86476 0.00001 0.00000 -0.00066 -0.00066 -2.86542 D41 1.39900 0.00001 0.00000 -0.00068 -0.00068 1.39831 D42 -2.86821 0.00000 0.00000 -0.00052 -0.00052 -2.86872 D43 1.28413 0.00000 0.00000 -0.00060 -0.00060 1.28353 D44 -0.73530 0.00000 0.00000 -0.00062 -0.00062 -0.73592 D45 1.38006 0.00001 0.00000 -0.00052 -0.00052 1.37954 D46 -0.75079 0.00001 0.00000 -0.00060 -0.00060 -0.75139 D47 -2.77022 0.00000 0.00000 -0.00062 -0.00062 -2.77084 D48 -1.62023 0.00003 0.00000 0.00064 0.00064 -1.61959 D49 0.47066 0.00002 0.00000 0.00069 0.00069 0.47135 D50 2.58985 0.00003 0.00000 0.00073 0.00073 2.59058 D51 1.05336 0.00000 0.00000 0.00051 0.00051 1.05387 D52 -3.13893 0.00000 0.00000 0.00056 0.00056 -3.13837 D53 -1.01974 0.00000 0.00000 0.00060 0.00060 -1.01914 D54 1.47727 0.00004 0.00000 -0.00003 -0.00003 1.47724 D55 -2.28671 0.00003 0.00000 -0.00003 -0.00002 -2.28674 D56 -1.31659 0.00001 0.00000 0.00004 0.00004 -1.31655 D57 1.20261 0.00000 0.00000 0.00004 0.00004 1.20265 D58 -0.79882 0.00001 0.00000 -0.00076 -0.00076 -0.79958 D59 1.32656 0.00000 0.00000 -0.00090 -0.00090 1.32566 D60 -2.94044 0.00000 0.00000 -0.00082 -0.00082 -2.94126 D61 -2.92448 0.00001 0.00000 -0.00079 -0.00079 -2.92527 D62 -0.79910 0.00000 0.00000 -0.00093 -0.00093 -0.80002 D63 1.21709 0.00000 0.00000 -0.00085 -0.00085 1.21624 D64 1.29435 0.00001 0.00000 -0.00083 -0.00083 1.29352 D65 -2.86345 0.00000 0.00000 -0.00097 -0.00097 -2.86442 D66 -0.84727 0.00000 0.00000 -0.00089 -0.00089 -0.84816 D67 0.81546 0.00000 0.00000 0.00059 0.00059 0.81604 D68 2.94741 0.00000 0.00000 0.00065 0.00065 2.94806 D69 -1.31177 0.00000 0.00000 0.00069 0.00069 -1.31108 D70 -1.30343 0.00001 0.00000 0.00072 0.00072 -1.30271 D71 0.82852 0.00000 0.00000 0.00079 0.00079 0.82931 D72 2.85253 0.00001 0.00000 0.00082 0.00082 2.85336 D73 2.95392 0.00001 0.00000 0.00065 0.00065 2.95457 D74 -1.19731 0.00001 0.00000 0.00072 0.00072 -1.19660 D75 0.82670 0.00001 0.00000 0.00075 0.00075 0.82745 D76 -0.88339 0.00000 0.00000 -0.00015 -0.00015 -0.88354 D77 1.22700 0.00000 0.00000 -0.00009 -0.00009 1.22692 D78 -2.99880 0.00000 0.00000 -0.00009 -0.00009 -2.99888 D79 -3.01934 0.00000 0.00000 -0.00021 -0.00021 -3.01955 D80 -0.90895 0.00001 0.00000 -0.00015 -0.00015 -0.90909 D81 1.14843 0.00000 0.00000 -0.00014 -0.00014 1.14829 D82 1.24885 0.00000 0.00000 -0.00023 -0.00023 1.24861 D83 -2.92395 0.00000 0.00000 -0.00017 -0.00017 -2.92412 D84 -0.86656 0.00000 0.00000 -0.00016 -0.00016 -0.86673 D85 1.08977 -0.00001 0.00000 -0.00008 -0.00008 1.08968 D86 -1.45775 0.00000 0.00000 -0.00018 -0.00018 -1.45793 D87 -0.98223 -0.00001 0.00000 -0.00015 -0.00015 -0.98238 D88 2.75344 0.00000 0.00000 -0.00025 -0.00025 2.75319 D89 -3.10833 -0.00001 0.00000 -0.00011 -0.00011 -3.10844 D90 0.62734 0.00000 0.00000 -0.00021 -0.00021 0.62713 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002594 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-1.273950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072172 -0.931053 0.900789 2 6 0 -0.630099 0.351484 0.543980 3 6 0 -1.437449 1.315194 -0.262832 4 6 0 -2.791104 0.712202 -0.675444 5 6 0 -2.638350 -0.763442 -1.073772 6 6 0 -2.149411 -1.610201 0.114285 7 1 0 -3.507848 0.796927 0.163965 8 1 0 -3.599235 -1.158956 -1.448566 9 1 0 -1.776180 -2.589497 -0.250398 10 6 0 0.706685 0.473676 0.921138 11 6 0 1.724839 1.535921 0.756146 12 6 0 2.451405 1.135505 -0.569902 13 6 0 2.830185 -0.360615 -0.682841 14 6 0 1.689234 -1.359320 -0.294902 15 6 0 1.236081 -0.855352 1.037060 16 1 0 1.295340 2.547629 0.672507 17 1 0 1.791183 1.400818 -1.417195 18 1 0 3.148918 -0.574385 -1.718068 19 1 0 0.893028 -1.338345 -1.061104 20 1 0 -3.004138 -1.844988 0.782821 21 1 0 -1.918584 -0.847403 -1.910711 22 1 0 -3.222680 1.290730 -1.511638 23 1 0 -0.864028 1.612696 -1.164681 24 1 0 2.073322 -2.391170 -0.259064 25 1 0 3.704703 -0.560024 -0.035883 26 1 0 3.363727 1.748169 -0.674110 27 1 0 2.442605 1.556559 1.596920 28 1 0 -1.594773 2.246303 0.317632 29 1 0 1.794748 -1.168964 1.905953 30 1 0 -0.817875 -1.407072 1.843285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402726 0.000000 3 C 2.555986 1.493819 0.000000 4 C 2.852985 2.507400 1.538256 0.000000 5 C 2.525846 2.809493 2.533874 1.536074 0.000000 6 C 1.496755 2.518164 3.034310 2.535547 1.538681 7 H 3.075929 2.936711 2.176536 1.107026 2.173194 8 H 3.457956 3.881680 3.492951 2.179914 1.104628 9 H 2.138059 3.254828 3.919375 3.480222 2.180769 10 C 2.266718 1.394335 2.589835 3.852337 4.086488 11 C 3.732311 2.644549 3.329729 4.808503 5.260521 12 C 4.341565 3.369138 3.905095 5.260630 5.455776 13 C 4.249902 3.739751 4.604067 5.722751 5.497269 14 C 3.039482 3.001646 4.114632 4.950701 4.437306 15 C 2.313511 2.276447 3.680863 4.648454 4.413080 16 H 4.214078 2.923506 3.140364 4.678118 5.430156 17 H 4.359985 3.287844 3.429861 4.692733 4.941935 18 H 4.980283 4.500562 5.169427 6.166541 5.826090 19 H 2.806586 2.784194 3.620723 4.233947 3.577891 20 H 2.140488 3.243084 3.678948 2.951464 2.179560 21 H 2.937336 3.020436 2.761127 2.172451 1.107059 22 H 3.921837 3.439364 2.178799 1.104614 2.180090 23 H 3.283313 2.136563 1.109347 2.182627 2.966903 24 H 3.656684 3.933894 5.105161 5.785062 5.051050 25 H 4.881961 4.467392 5.478108 6.650045 6.430622 26 H 5.416247 4.402853 4.838171 6.241408 6.518653 27 H 4.361934 3.464448 4.309496 5.767867 6.191212 28 H 3.272426 2.138263 1.108446 2.184233 3.476151 29 H 3.047325 3.169639 4.617549 5.588599 5.356824 30 H 1.086076 2.194532 3.497189 3.837832 3.498230 6 7 8 9 10 6 C 0.000000 7 H 2.764432 0.000000 8 H 2.179017 2.536550 0.000000 9 H 1.109647 3.825994 2.608751 0.000000 10 C 3.626408 4.294193 5.178990 4.113410 0.000000 11 C 5.031886 5.317688 6.361516 5.503575 1.480616 12 C 5.401344 6.013808 6.530455 5.643598 2.388569 13 C 5.195502 6.498280 6.523889 5.135515 2.788913 14 C 3.868536 5.645318 5.416548 3.677555 2.409155 15 C 3.589271 5.098744 5.445255 3.706552 1.435275 16 H 5.428210 5.137527 6.495736 6.056075 2.170165 17 H 5.190370 5.562776 5.967414 5.478148 2.739257 18 H 5.701115 7.052309 6.778784 5.520083 3.745442 19 H 3.272901 5.042608 4.512509 3.057335 2.692105 20 H 1.110236 2.759787 2.409122 1.769100 4.377847 21 H 2.176178 3.087695 1.770659 2.410769 4.081257 22 H 3.494414 1.769974 2.479261 4.328885 4.693174 23 H 3.697975 3.069293 3.904357 4.396175 2.848710 24 H 4.310543 6.441458 5.925469 3.854618 3.386431 25 H 5.949459 7.341808 7.463371 5.848491 3.312481 26 H 6.503453 6.987544 7.585117 6.738955 3.350973 27 H 5.771757 6.167520 7.290600 6.196815 2.154701 28 H 3.901486 2.405028 4.328177 4.872425 2.967008 29 H 4.354440 5.917497 6.352004 4.406732 2.202727 30 H 2.191732 3.861824 4.316690 2.588433 2.590724 11 12 13 14 15 11 C 0.000000 12 C 1.564172 0.000000 13 C 2.624751 1.547450 0.000000 14 C 3.080323 2.623105 1.565144 0.000000 15 C 2.456824 2.832463 2.396662 1.494475 0.000000 16 H 1.102279 2.207750 3.556768 4.044166 3.422965 17 H 2.178547 1.106431 2.172889 2.981324 3.379617 18 H 3.550088 2.174519 1.104076 2.184536 3.365800 19 H 3.500816 2.964752 2.202639 1.105192 2.180198 20 H 5.813302 6.362087 6.196035 4.839948 4.361591 21 H 5.105574 4.982620 4.929040 3.986132 4.317561 22 H 5.448018 5.753799 6.328587 5.712277 5.566155 23 H 3.224547 3.401995 4.215843 4.013545 3.917829 24 H 4.071135 3.560478 2.208073 1.101601 2.177073 25 H 2.990009 2.175029 1.105938 2.183593 2.707862 26 H 2.185551 1.103878 2.175250 3.550241 3.772704 27 H 1.105674 2.207370 3.003844 3.556530 2.754352 28 H 3.422976 4.288723 5.232324 4.915325 4.260467 29 H 2.939957 3.445523 2.903000 2.211590 1.079553 30 H 4.038375 4.793366 4.559026 3.295409 2.274451 16 17 18 19 20 16 H 0.000000 17 H 2.434726 0.000000 18 H 4.347133 2.415656 0.000000 19 H 4.274115 2.904565 2.470683 0.000000 20 H 6.147582 6.194387 6.762320 4.341043 0.000000 21 H 5.341214 4.365825 5.078506 2.977922 3.070622 22 H 5.173276 5.015960 6.642178 4.904495 3.891662 23 H 2.985336 2.675594 4.603618 3.436076 4.508704 24 H 5.085747 3.974928 2.566380 1.773360 5.211952 25 H 3.995542 3.068303 1.771680 3.092309 6.879677 26 H 2.594366 1.773618 2.555435 3.972491 7.455409 27 H 1.775663 3.087636 4.003616 4.224542 6.473044 28 H 2.927369 3.897328 5.882428 4.576000 4.352169 29 H 3.947640 4.200846 3.914182 3.105675 4.974710 30 H 4.634227 5.032113 5.395557 3.371556 2.469028 21 22 23 24 25 21 H 0.000000 22 H 2.536048 0.000000 23 H 2.778621 2.405676 0.000000 24 H 4.587643 6.570615 5.047684 0.000000 25 H 5.934553 7.320640 5.183454 2.462581 0.000000 26 H 6.014065 6.655182 4.258277 4.355633 2.418957 27 H 6.091181 6.467554 4.308529 4.377855 2.956156 28 H 3.826406 2.628579 1.769943 5.940847 6.007070 29 H 5.334713 6.550161 4.922958 2.501737 2.790960 30 H 3.951870 4.931200 4.262509 3.707740 4.970158 26 27 28 29 30 26 H 0.000000 27 H 2.458202 0.000000 28 H 5.081182 4.291008 0.000000 29 H 4.198581 2.818456 5.067116 0.000000 30 H 5.811937 4.412996 4.034642 2.624199 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098138 -0.843714 -0.918618 2 6 0 0.535117 0.405661 -0.619099 3 6 0 1.280488 1.516030 0.046482 4 6 0 2.722949 1.104283 0.387070 5 6 0 2.776066 -0.342113 0.901505 6 6 0 2.303749 -1.331709 -0.177919 7 1 0 3.360130 1.200847 -0.513032 8 1 0 3.802237 -0.595564 1.222345 9 1 0 2.077284 -2.314024 0.285855 10 6 0 -0.831072 0.345999 -0.891381 11 6 0 -1.952708 1.296973 -0.718736 12 6 0 -2.526010 0.925998 0.688508 13 6 0 -2.715517 -0.589143 0.939579 14 6 0 -1.496411 -1.481419 0.530554 15 6 0 -1.206536 -1.039085 -0.867219 16 1 0 -1.640991 2.353958 -0.743914 17 1 0 -1.840617 1.331438 1.456652 18 1 0 -2.928743 -0.752963 2.010411 19 1 0 -0.653477 -1.309245 1.224288 20 1 0 3.128108 -1.522264 -0.896769 21 1 0 2.135619 -0.438460 1.799349 22 1 0 3.144033 1.793337 1.140771 23 1 0 0.744614 1.819164 0.969303 24 1 0 -1.757220 -2.549386 0.600904 25 1 0 -3.605990 -0.937191 0.383683 26 1 0 -3.494148 1.438694 0.824155 27 1 0 -2.728452 1.168794 -1.496108 28 1 0 1.282811 2.408920 -0.610326 29 1 0 -1.787262 -1.482695 -1.661827 30 1 0 0.832540 -1.419924 -1.800094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7125885 0.6688629 0.5903894 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2658887981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 -0.000003 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880362078593E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039783 -0.000017062 -0.000005554 2 6 0.000078183 0.000010881 0.000042794 3 6 -0.000013489 -0.000009726 -0.000007378 4 6 -0.000004882 -0.000004796 -0.000006463 5 6 0.000012623 0.000005851 -0.000000141 6 6 0.000004609 0.000000168 0.000008611 7 1 0.000003049 -0.000006046 0.000004132 8 1 0.000000324 0.000001031 0.000000489 9 1 -0.000004793 0.000001394 -0.000004219 10 6 -0.000064175 0.000110476 -0.000003459 11 6 0.000002911 0.000014363 -0.000005409 12 6 0.000003683 -0.000000936 0.000010624 13 6 -0.000007688 -0.000001298 -0.000001631 14 6 0.000003327 0.000007273 -0.000007178 15 6 -0.000019175 -0.000101899 -0.000023130 16 1 0.000000603 -0.000000300 0.000002621 17 1 -0.000002027 -0.000000103 0.000001385 18 1 -0.000001301 0.000004534 -0.000000895 19 1 0.000003275 -0.000007813 -0.000002454 20 1 0.000004149 -0.000000276 0.000004193 21 1 -0.000000422 0.000001150 0.000003594 22 1 -0.000007031 0.000002525 0.000005435 23 1 0.000001841 -0.000011419 -0.000004257 24 1 0.000003566 0.000001418 0.000006511 25 1 -0.000000921 -0.000003667 -0.000001801 26 1 -0.000000057 -0.000000884 -0.000002655 27 1 0.000002455 -0.000001992 -0.000001875 28 1 0.000003798 0.000006503 -0.000009304 29 1 -0.000023199 0.000000150 0.000004162 30 1 -0.000019020 0.000000499 -0.000006749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110476 RMS 0.000021228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105520 RMS 0.000016346 Search for a saddle point. Step number 32 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02069 0.00036 0.00169 0.00341 0.00621 Eigenvalues --- 0.01036 0.01147 0.01525 0.01571 0.01965 Eigenvalues --- 0.02285 0.02867 0.02991 0.03053 0.03070 Eigenvalues --- 0.03127 0.03139 0.03330 0.03374 0.03397 Eigenvalues --- 0.03449 0.03794 0.03988 0.04466 0.04500 Eigenvalues --- 0.04730 0.05837 0.05903 0.06129 0.06654 Eigenvalues --- 0.06674 0.06771 0.06860 0.07112 0.07177 Eigenvalues --- 0.07272 0.07315 0.07576 0.07599 0.07936 Eigenvalues --- 0.08913 0.09056 0.09517 0.09545 0.09800 Eigenvalues --- 0.12287 0.12385 0.13285 0.14180 0.15313 Eigenvalues --- 0.16159 0.16494 0.23873 0.24393 0.24453 Eigenvalues --- 0.24531 0.25084 0.25261 0.25321 0.25405 Eigenvalues --- 0.25417 0.25434 0.25439 0.25466 0.25564 Eigenvalues --- 0.26174 0.26191 0.26864 0.27120 0.27445 Eigenvalues --- 0.27748 0.30378 0.31399 0.34417 0.34635 Eigenvalues --- 0.34843 0.35612 0.36320 0.38178 0.41310 Eigenvalues --- 0.43699 0.44030 0.48371 0.74080 Eigenvectors required to have negative eigenvalues: D4 D3 D14 D15 D16 1 0.35052 0.29170 -0.22634 -0.18246 -0.18233 D8 D54 D2 D56 D11 1 -0.17952 0.17646 0.15821 0.15075 -0.13960 RFO step: Lambda0=1.161843810D-07 Lambda=-3.31278296D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109574 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65077 0.00000 0.00000 -0.00022 -0.00022 2.65055 R2 2.82846 -0.00002 0.00000 0.00000 0.00000 2.82846 R3 2.05239 -0.00001 0.00000 -0.00001 -0.00001 2.05237 R4 2.82291 0.00001 0.00000 0.00023 0.00023 2.82314 R5 2.63491 -0.00010 0.00000 0.00008 0.00008 2.63500 R6 2.90688 0.00000 0.00000 0.00000 0.00000 2.90688 R7 2.09636 0.00000 0.00000 0.00005 0.00005 2.09642 R8 2.09466 0.00000 0.00000 -0.00004 -0.00004 2.09462 R9 2.90276 -0.00001 0.00000 -0.00010 -0.00010 2.90266 R10 2.09198 0.00000 0.00000 0.00001 0.00001 2.09199 R11 2.08742 0.00000 0.00000 -0.00002 -0.00002 2.08740 R12 2.90769 -0.00001 0.00000 -0.00012 -0.00012 2.90756 R13 2.08744 0.00000 0.00000 -0.00001 -0.00001 2.08743 R14 2.09204 0.00000 0.00000 -0.00003 -0.00003 2.09201 R15 2.09693 0.00000 0.00000 -0.00007 -0.00007 2.09686 R16 2.09804 0.00000 0.00000 0.00005 0.00005 2.09809 R17 2.79796 0.00000 0.00000 0.00002 0.00002 2.79798 R18 2.71228 0.00007 0.00000 0.00036 0.00036 2.71264 R19 2.95586 0.00000 0.00000 -0.00001 -0.00001 2.95585 R20 2.08301 0.00000 0.00000 -0.00006 -0.00006 2.08295 R21 2.08942 0.00000 0.00000 0.00003 0.00003 2.08945 R22 2.92426 0.00001 0.00000 -0.00006 -0.00006 2.92420 R23 2.09085 0.00000 0.00000 0.00004 0.00004 2.09089 R24 2.08603 0.00000 0.00000 -0.00005 -0.00005 2.08598 R25 2.95769 0.00000 0.00000 0.00003 0.00003 2.95772 R26 2.08640 0.00000 0.00000 -0.00002 -0.00002 2.08638 R27 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 R28 2.82415 0.00000 0.00000 -0.00001 -0.00001 2.82414 R29 2.08851 0.00000 0.00000 -0.00003 -0.00003 2.08848 R30 2.08172 0.00000 0.00000 0.00001 0.00001 2.08174 R31 2.04006 -0.00001 0.00000 -0.00008 -0.00008 2.03998 A1 2.10369 0.00000 0.00000 0.00039 0.00039 2.10408 A2 2.15040 0.00001 0.00000 0.00019 0.00019 2.15058 A3 2.01047 -0.00002 0.00000 -0.00063 -0.00063 2.00984 A4 2.16146 0.00000 0.00000 -0.00036 -0.00036 2.16110 A5 1.88964 -0.00007 0.00000 0.00031 0.00031 1.88995 A6 2.22397 0.00006 0.00000 -0.00001 -0.00001 2.22396 A7 1.94721 -0.00001 0.00000 0.00026 0.00026 1.94747 A8 1.90999 0.00000 0.00000 -0.00022 -0.00022 1.90977 A9 1.91324 0.00000 0.00000 0.00005 0.00005 1.91329 A10 1.91977 0.00000 0.00000 -0.00019 -0.00019 1.91958 A11 1.92288 0.00000 0.00000 0.00009 0.00009 1.92296 A12 1.84815 0.00000 0.00000 -0.00001 -0.00001 1.84814 A13 1.93759 0.00000 0.00000 -0.00028 -0.00028 1.93731 A14 1.91385 0.00000 0.00000 0.00004 0.00004 1.91388 A15 1.91938 0.00000 0.00000 0.00011 0.00011 1.91949 A16 1.91191 0.00000 0.00000 0.00008 0.00008 1.91198 A17 1.92377 0.00000 0.00000 0.00011 0.00011 1.92387 A18 1.85559 0.00000 0.00000 -0.00004 -0.00004 1.85555 A19 1.93911 0.00001 0.00000 -0.00026 -0.00026 1.93885 A20 1.92351 0.00000 0.00000 0.00012 0.00012 1.92363 A21 1.91087 0.00000 0.00000 0.00002 0.00002 1.91088 A22 1.91915 0.00000 0.00000 0.00006 0.00006 1.91921 A23 1.91282 0.00000 0.00000 0.00005 0.00005 1.91287 A24 1.85656 0.00000 0.00000 0.00004 0.00004 1.85660 A25 1.96571 0.00000 0.00000 -0.00012 -0.00012 1.96559 A26 1.90823 0.00001 0.00000 0.00036 0.00037 1.90859 A27 1.91094 0.00000 0.00000 -0.00029 -0.00029 1.91065 A28 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A29 1.91419 0.00000 0.00000 0.00005 0.00005 1.91424 A30 1.84441 0.00000 0.00000 -0.00001 -0.00001 1.84440 A31 2.33506 0.00008 0.00000 0.00001 0.00001 2.33507 A32 1.86954 -0.00011 0.00000 -0.00033 -0.00033 1.86922 A33 2.00390 0.00003 0.00000 0.00005 0.00005 2.00394 A34 1.80311 -0.00002 0.00000 -0.00039 -0.00039 1.80272 A35 1.98122 0.00001 0.00000 0.00025 0.00025 1.98147 A36 1.95525 0.00000 0.00000 -0.00008 -0.00008 1.95517 A37 1.93010 0.00001 0.00000 0.00021 0.00021 1.93032 A38 1.92612 0.00001 0.00000 -0.00005 -0.00005 1.92607 A39 1.86870 0.00000 0.00000 0.00005 0.00005 1.86875 A40 2.00763 0.00002 0.00000 -0.00030 -0.00030 2.00733 A41 1.88667 0.00000 0.00000 -0.00004 -0.00004 1.88663 A42 1.89848 -0.00001 0.00000 0.00021 0.00021 1.89869 A43 1.89865 -0.00001 0.00000 -0.00006 -0.00006 1.89859 A44 1.90436 0.00000 0.00000 0.00020 0.00020 1.90456 A45 1.86271 0.00000 0.00000 0.00001 0.00001 1.86272 A46 2.00468 0.00001 0.00000 -0.00017 -0.00017 2.00451 A47 1.90318 -0.00001 0.00000 0.00005 0.00005 1.90323 A48 1.90201 0.00000 0.00000 0.00003 0.00003 1.90204 A49 1.89579 0.00000 0.00000 0.00011 0.00011 1.89590 A50 1.89271 0.00000 0.00000 -0.00005 -0.00005 1.89267 A51 1.86013 0.00000 0.00000 0.00003 0.00003 1.86016 A52 1.79956 0.00000 0.00000 -0.00005 -0.00005 1.79951 A53 1.91902 -0.00001 0.00000 0.00006 0.00006 1.91908 A54 1.93006 0.00001 0.00000 -0.00004 -0.00004 1.93003 A55 1.97473 0.00001 0.00000 0.00013 0.00013 1.97486 A56 1.97425 0.00000 0.00000 -0.00008 -0.00008 1.97416 A57 1.86661 0.00000 0.00000 -0.00002 -0.00002 1.86659 A58 1.93063 -0.00001 0.00000 0.00013 0.00013 1.93076 A59 2.12337 -0.00001 0.00000 -0.00012 -0.00012 2.12325 A60 2.05157 0.00001 0.00000 0.00024 0.00024 2.05180 D1 0.38520 -0.00001 0.00000 -0.00171 -0.00171 0.38348 D2 -2.62864 0.00000 0.00000 -0.00126 -0.00126 -2.62990 D3 -2.54017 0.00000 0.00000 -0.00134 -0.00134 -2.54150 D4 0.72918 0.00000 0.00000 -0.00089 -0.00089 0.72830 D5 0.02070 0.00000 0.00000 0.00152 0.00152 0.02222 D6 2.15626 0.00000 0.00000 0.00170 0.00170 2.15796 D7 -2.11394 0.00000 0.00000 0.00174 0.00174 -2.11220 D8 2.96259 0.00000 0.00000 0.00126 0.00126 2.96385 D9 -1.18504 -0.00001 0.00000 0.00144 0.00144 -1.18360 D10 0.82795 -0.00001 0.00000 0.00148 0.00148 0.82943 D11 -0.02272 0.00001 0.00000 0.00118 0.00118 -0.02154 D12 -2.15134 0.00001 0.00000 0.00139 0.00139 -2.14995 D13 2.11208 0.00001 0.00000 0.00150 0.00150 2.11358 D14 2.96593 0.00000 0.00000 0.00065 0.00065 2.96659 D15 0.83731 0.00000 0.00000 0.00087 0.00087 0.83818 D16 -1.18245 0.00000 0.00000 0.00097 0.00097 -1.18148 D17 3.07754 0.00000 0.00000 -0.00011 -0.00011 3.07743 D18 0.37882 0.00000 0.00000 0.00066 0.00066 0.37948 D19 0.06959 0.00001 0.00000 0.00039 0.00039 0.06998 D20 -2.62913 0.00001 0.00000 0.00116 0.00116 -2.62796 D21 -0.69770 0.00000 0.00000 -0.00060 -0.00060 -0.69830 D22 1.41733 0.00000 0.00000 -0.00066 -0.00066 1.41667 D23 -2.83139 0.00000 0.00000 -0.00062 -0.00062 -2.83201 D24 1.42527 -0.00001 0.00000 -0.00083 -0.00083 1.42444 D25 -2.74289 -0.00001 0.00000 -0.00089 -0.00089 -2.74377 D26 -0.70842 -0.00001 0.00000 -0.00085 -0.00085 -0.70927 D27 -2.82696 -0.00001 0.00000 -0.00090 -0.00090 -2.82785 D28 -0.71192 -0.00001 0.00000 -0.00096 -0.00096 -0.71288 D29 1.32254 0.00000 0.00000 -0.00092 -0.00092 1.32162 D30 1.09340 0.00000 0.00000 0.00057 0.00057 1.09397 D31 -3.05808 0.00000 0.00000 0.00054 0.00054 -3.05754 D32 -1.02177 0.00000 0.00000 0.00066 0.00066 -1.02111 D33 -1.02277 0.00000 0.00000 0.00065 0.00065 -1.02211 D34 1.10894 0.00000 0.00000 0.00063 0.00063 1.10956 D35 -3.13794 0.00000 0.00000 0.00075 0.00075 -3.13720 D36 -3.05865 0.00000 0.00000 0.00059 0.00059 -3.05806 D37 -0.92694 0.00000 0.00000 0.00057 0.00057 -0.92638 D38 1.10936 0.00000 0.00000 0.00068 0.00068 1.11004 D39 -0.73449 0.00000 0.00000 -0.00112 -0.00112 -0.73561 D40 -2.86542 0.00000 0.00000 -0.00151 -0.00151 -2.86693 D41 1.39831 0.00000 0.00000 -0.00153 -0.00153 1.39678 D42 -2.86872 0.00000 0.00000 -0.00113 -0.00113 -2.86985 D43 1.28353 0.00000 0.00000 -0.00152 -0.00152 1.28201 D44 -0.73592 0.00000 0.00000 -0.00154 -0.00154 -0.73746 D45 1.37954 0.00000 0.00000 -0.00124 -0.00124 1.37831 D46 -0.75139 0.00000 0.00000 -0.00162 -0.00162 -0.75302 D47 -2.77084 0.00000 0.00000 -0.00165 -0.00165 -2.77249 D48 -1.61959 0.00001 0.00000 0.00143 0.00143 -1.61816 D49 0.47135 0.00001 0.00000 0.00157 0.00157 0.47292 D50 2.59058 0.00002 0.00000 0.00176 0.00176 2.59235 D51 1.05387 -0.00001 0.00000 0.00055 0.00055 1.05442 D52 -3.13837 -0.00001 0.00000 0.00069 0.00069 -3.13768 D53 -1.01914 -0.00001 0.00000 0.00088 0.00088 -1.01826 D54 1.47724 0.00003 0.00000 -0.00025 -0.00025 1.47700 D55 -2.28674 0.00002 0.00000 0.00023 0.00023 -2.28651 D56 -1.31655 0.00000 0.00000 0.00035 0.00035 -1.31621 D57 1.20265 0.00000 0.00000 0.00082 0.00082 1.20348 D58 -0.79958 0.00001 0.00000 -0.00141 -0.00141 -0.80100 D59 1.32566 0.00001 0.00000 -0.00172 -0.00172 1.32394 D60 -2.94126 0.00001 0.00000 -0.00163 -0.00163 -2.94289 D61 -2.92527 0.00001 0.00000 -0.00159 -0.00159 -2.92686 D62 -0.80002 0.00000 0.00000 -0.00190 -0.00190 -0.80192 D63 1.21624 0.00000 0.00000 -0.00181 -0.00181 1.21443 D64 1.29352 0.00000 0.00000 -0.00176 -0.00176 1.29176 D65 -2.86442 0.00000 0.00000 -0.00207 -0.00207 -2.86649 D66 -0.84816 0.00000 0.00000 -0.00197 -0.00197 -0.85013 D67 0.81604 0.00000 0.00000 0.00153 0.00153 0.81757 D68 2.94806 0.00000 0.00000 0.00160 0.00160 2.94966 D69 -1.31108 0.00000 0.00000 0.00169 0.00169 -1.30939 D70 -1.30271 0.00000 0.00000 0.00184 0.00184 -1.30087 D71 0.82931 0.00000 0.00000 0.00191 0.00191 0.83122 D72 2.85336 0.00000 0.00000 0.00199 0.00199 2.85535 D73 2.95457 0.00001 0.00000 0.00175 0.00175 2.95632 D74 -1.19660 0.00000 0.00000 0.00182 0.00182 -1.19478 D75 0.82745 0.00000 0.00000 0.00190 0.00190 0.82935 D76 -0.88354 0.00000 0.00000 -0.00051 -0.00051 -0.88405 D77 1.22692 0.00000 0.00000 -0.00036 -0.00036 1.22655 D78 -2.99888 0.00000 0.00000 -0.00037 -0.00037 -2.99925 D79 -3.01955 0.00000 0.00000 -0.00055 -0.00055 -3.02010 D80 -0.90909 0.00000 0.00000 -0.00040 -0.00040 -0.90950 D81 1.14829 0.00000 0.00000 -0.00040 -0.00040 1.14789 D82 1.24861 0.00000 0.00000 -0.00062 -0.00062 1.24799 D83 -2.92412 0.00000 0.00000 -0.00047 -0.00047 -2.92459 D84 -0.86673 0.00000 0.00000 -0.00048 -0.00048 -0.86721 D85 1.08968 -0.00002 0.00000 -0.00047 -0.00047 1.08921 D86 -1.45793 -0.00001 0.00000 -0.00079 -0.00079 -1.45872 D87 -0.98238 -0.00001 0.00000 -0.00058 -0.00058 -0.98296 D88 2.75319 0.00000 0.00000 -0.00089 -0.00089 2.75229 D89 -3.10844 -0.00001 0.00000 -0.00059 -0.00059 -3.10903 D90 0.62713 0.00000 0.00000 -0.00090 -0.00090 0.62622 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004644 0.001800 NO RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-1.075788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072150 -0.931203 0.900570 2 6 0 -0.629717 0.351177 0.544108 3 6 0 -1.436764 1.314612 -0.263557 4 6 0 -2.790760 0.712153 -0.675830 5 6 0 -2.638330 -0.763568 -1.073789 6 6 0 -2.150239 -1.609898 0.114837 7 1 0 -3.507342 0.797299 0.163680 8 1 0 -3.599124 -1.158945 -1.448943 9 1 0 -1.778543 -2.590030 -0.249049 10 6 0 0.706963 0.473503 0.921753 11 6 0 1.725122 1.535798 0.757028 12 6 0 2.450409 1.135992 -0.569900 13 6 0 2.830193 -0.359843 -0.682840 14 6 0 1.689603 -1.359127 -0.295276 15 6 0 1.236345 -0.855805 1.036887 16 1 0 1.295948 2.547716 0.674684 17 1 0 1.788726 1.400415 -1.416355 18 1 0 3.149456 -0.573358 -1.717944 19 1 0 0.893426 -1.338293 -1.061486 20 1 0 -3.005062 -1.842857 0.783930 21 1 0 -1.918145 -0.847960 -1.910307 22 1 0 -3.222309 1.290647 -1.512050 23 1 0 -0.863136 1.610830 -1.165732 24 1 0 2.074140 -2.390829 -0.259723 25 1 0 3.704544 -0.558803 -0.035519 26 1 0 3.361965 1.749501 -0.675560 27 1 0 2.443610 1.555333 1.597231 28 1 0 -1.593452 2.246397 0.315950 29 1 0 1.794531 -1.169997 1.905828 30 1 0 -0.817829 -1.407833 1.842742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402609 0.000000 3 C 2.555743 1.493939 0.000000 4 C 2.852941 2.507720 1.538256 0.000000 5 C 2.525691 2.809764 2.533588 1.536020 0.000000 6 C 1.496755 2.518347 3.033972 2.535220 1.538616 7 H 3.075855 2.936745 2.176565 1.107031 2.173205 8 H 3.457987 3.882022 3.492767 2.179946 1.104622 9 H 2.138299 3.255703 3.919599 3.480106 2.180687 10 C 2.266913 1.394379 2.589979 3.852699 4.086994 11 C 3.732483 2.644604 3.329871 4.808811 5.261053 12 C 4.340968 3.368104 3.903315 5.259345 5.455043 13 C 4.249932 3.739243 4.602882 5.722267 5.497325 14 C 3.039810 3.001492 4.113886 4.950624 4.437542 15 C 2.313745 2.276362 3.680676 4.648598 4.413226 16 H 4.214474 2.924041 3.141426 4.679141 5.431417 17 H 4.357659 3.285298 3.426382 4.689752 4.939533 18 H 4.980625 4.500422 5.168471 6.166418 5.826627 19 H 2.806933 2.784279 3.619998 4.233944 3.578234 20 H 2.140295 3.242462 3.677825 2.950407 2.179560 21 H 2.936607 3.020286 2.760476 2.172404 1.107045 22 H 3.921803 3.439756 2.178871 1.104606 2.180115 23 H 3.282563 2.136531 1.109375 2.182512 2.966063 24 H 3.657311 3.933902 5.104581 5.785230 5.051539 25 H 4.881778 4.466526 5.476746 6.649384 6.430551 26 H 5.415878 4.401867 4.835978 6.239561 6.517487 27 H 4.362198 3.464737 4.310195 5.768569 6.191749 28 H 3.272718 2.138387 1.108424 2.184280 3.476066 29 H 3.047200 3.169421 4.617443 5.588590 5.356637 30 H 1.086068 2.194528 3.497325 3.837968 3.497922 6 7 8 9 10 6 C 0.000000 7 H 2.763822 0.000000 8 H 2.178998 2.536902 0.000000 9 H 1.109608 3.825322 2.608115 0.000000 10 C 3.627020 4.294169 5.179524 4.115065 0.000000 11 C 5.032518 5.317530 6.362039 5.505481 1.480626 12 C 5.401364 6.012292 6.529648 5.645372 2.388205 13 C 5.196502 6.497686 6.523925 5.138323 2.788780 14 C 3.869815 5.645268 5.416794 3.680394 2.409414 15 C 3.589956 5.098805 5.445457 3.708196 1.435466 16 H 5.429123 5.137769 6.496988 6.058235 2.170323 17 H 5.188639 5.559550 5.964923 5.478290 2.737905 18 H 5.702655 7.052105 6.779278 5.523568 3.745623 19 H 3.274355 5.042673 4.512792 3.060444 2.692696 20 H 1.110260 2.758156 2.409641 1.769085 4.377630 21 H 2.176149 3.087692 1.770666 2.411239 4.081424 22 H 3.494175 1.769946 2.479208 4.328890 4.693645 23 H 3.697239 3.069364 3.903523 4.396078 2.848915 24 H 4.312253 6.441767 5.926019 3.857844 3.386658 25 H 5.950285 7.340981 7.463344 5.851131 3.311725 26 H 6.503436 6.985585 7.583795 6.740791 3.350912 27 H 5.772316 6.167942 7.291167 6.198336 2.154662 28 H 3.901470 2.405420 4.328270 4.872834 2.966826 29 H 4.354581 5.917364 6.351860 4.407590 2.202794 30 H 2.191301 3.862038 4.316565 2.587693 2.590876 11 12 13 14 15 11 C 0.000000 12 C 1.564168 0.000000 13 C 2.624472 1.547421 0.000000 14 C 3.080454 2.622949 1.565158 0.000000 15 C 2.457029 2.832485 2.396622 1.494468 0.000000 16 H 1.102247 2.207880 3.556779 4.044651 3.423258 17 H 2.178524 1.106450 2.172834 2.980221 3.378469 18 H 3.550036 2.174523 1.104064 2.184625 3.365838 19 H 3.501302 2.964446 2.202682 1.105174 2.180266 20 H 5.812974 6.361490 6.196850 4.841338 4.362085 21 H 5.105915 4.981668 4.928656 3.985657 4.317038 22 H 5.448476 5.752504 6.328072 5.712156 5.566321 23 H 3.225169 3.400010 4.213955 4.011834 3.917096 24 H 4.071117 3.560372 2.208065 1.101608 2.177015 25 H 2.988912 2.175028 1.105939 2.183571 2.707448 26 H 2.185688 1.103853 2.175354 3.550349 3.773375 27 H 1.105689 2.207339 3.002677 3.555866 2.754099 28 H 3.422344 4.286087 5.230555 4.914454 4.260418 29 H 2.940389 3.446300 2.903472 2.211705 1.079512 30 H 4.038606 4.793044 4.559048 3.295560 2.274592 16 17 18 19 20 16 H 0.000000 17 H 2.435482 0.000000 18 H 4.347559 2.416263 0.000000 19 H 4.275205 2.903105 2.470979 0.000000 20 H 6.147174 6.191968 6.763808 4.342620 0.000000 21 H 5.342582 4.363493 5.078681 2.977559 3.070850 22 H 5.174618 5.013150 6.642011 4.904448 3.890703 23 H 2.987729 2.671976 4.601795 3.434196 4.507436 24 H 5.086051 3.974014 2.566303 1.773342 5.214189 25 H 3.994520 3.068486 1.771691 3.092346 6.880342 26 H 2.593980 1.773618 2.554878 3.972040 7.454809 27 H 1.775682 3.087811 4.002490 4.224325 6.472803 28 H 2.927134 3.893032 5.880725 4.575139 4.351281 29 H 3.947871 4.200470 3.914527 3.105683 4.974685 30 H 4.634520 5.030120 5.395757 3.371613 2.468666 21 22 23 24 25 21 H 0.000000 22 H 2.536354 0.000000 23 H 2.777244 2.405858 0.000000 24 H 4.587288 6.570689 5.045960 0.000000 25 H 5.934061 7.319967 5.181544 2.462682 0.000000 26 H 6.012568 6.653039 4.255700 4.355886 2.419769 27 H 6.091268 6.468410 4.309479 4.376868 2.953879 28 H 3.825793 2.628349 1.769941 5.940243 6.005119 29 H 5.333906 6.550217 4.922466 2.501643 2.791153 30 H 3.950890 4.931323 4.262077 3.708116 4.969968 26 27 28 29 30 26 H 0.000000 27 H 2.458994 0.000000 28 H 5.078007 4.291517 0.000000 29 H 4.200462 2.818503 5.067336 0.000000 30 H 5.812167 4.413345 4.035602 2.623924 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098240 -0.844017 -0.918152 2 6 0 0.534703 0.405166 -0.619357 3 6 0 1.279766 1.515654 0.046640 4 6 0 2.722563 1.104777 0.386858 5 6 0 2.776231 -0.341487 0.901443 6 6 0 2.304713 -1.331081 -0.178240 7 1 0 3.359438 1.201487 -0.513450 8 1 0 3.802385 -0.594518 1.222648 9 1 0 2.079986 -2.313975 0.285060 10 6 0 -0.831450 0.345313 -0.892006 11 6 0 -1.953238 1.296218 -0.719892 12 6 0 -2.525111 0.926508 0.688261 13 6 0 -2.715410 -0.588397 0.939979 14 6 0 -1.496471 -1.481235 0.531631 15 6 0 -1.206608 -1.040027 -0.866493 16 1 0 -1.642117 2.353304 -0.746767 17 1 0 -1.838222 1.331547 1.455307 18 1 0 -2.929089 -0.751665 2.010794 19 1 0 -0.653515 -1.308825 1.225252 20 1 0 3.128876 -1.520011 -0.897780 21 1 0 2.135477 -0.438098 1.799022 22 1 0 3.143590 1.794139 1.140298 23 1 0 0.743896 1.817788 0.969826 24 1 0 -1.757562 -2.549093 0.602713 25 1 0 -3.605795 -0.936346 0.383879 26 1 0 -3.492545 1.440157 0.825115 27 1 0 -2.729569 1.166511 -1.496445 28 1 0 1.281269 2.408973 -0.609547 29 1 0 -1.786796 -1.484542 -1.660933 30 1 0 0.832725 -1.421176 -1.799023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7126728 0.6688495 0.5904323 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2702654456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 -0.000031 -0.000060 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880362905893E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011726 -0.000058961 0.000035207 2 6 -0.000033691 0.000034883 -0.000040063 3 6 0.000039903 0.000013043 0.000009082 4 6 0.000012172 0.000016964 0.000017081 5 6 -0.000019249 -0.000006679 -0.000016999 6 6 -0.000000152 0.000004512 -0.000001923 7 1 0.000003186 -0.000004334 0.000002070 8 1 -0.000003020 0.000002055 -0.000001951 9 1 0.000015103 -0.000002233 0.000002670 10 6 -0.000008465 -0.000074347 -0.000020400 11 6 0.000001027 -0.000027183 0.000013490 12 6 -0.000003969 0.000006238 -0.000003654 13 6 -0.000000887 -0.000005297 -0.000003326 14 6 -0.000003250 0.000011653 0.000008695 15 6 -0.000035465 0.000078489 0.000001198 16 1 -0.000008365 -0.000003834 -0.000005852 17 1 0.000008152 0.000009622 -0.000004242 18 1 -0.000006008 -0.000000409 -0.000002589 19 1 -0.000000848 -0.000001090 -0.000000814 20 1 -0.000003806 -0.000007629 -0.000006087 21 1 0.000001305 -0.000006282 -0.000006936 22 1 0.000000585 0.000006106 0.000003983 23 1 0.000001977 -0.000005232 0.000004474 24 1 0.000000772 0.000000038 0.000004144 25 1 0.000006672 -0.000001551 -0.000006629 26 1 0.000005214 -0.000004336 0.000009164 27 1 -0.000001335 0.000009848 -0.000002013 28 1 -0.000000902 0.000004088 -0.000003266 29 1 0.000000199 -0.000003009 0.000001302 30 1 0.000021418 0.000014866 0.000014183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078489 RMS 0.000017949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082572 RMS 0.000011916 Search for a saddle point. Step number 33 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01421 0.00052 0.00157 0.00291 0.00644 Eigenvalues --- 0.00902 0.01099 0.01516 0.01549 0.01961 Eigenvalues --- 0.02270 0.02866 0.02989 0.03052 0.03070 Eigenvalues --- 0.03127 0.03138 0.03329 0.03373 0.03396 Eigenvalues --- 0.03449 0.03768 0.03989 0.04466 0.04499 Eigenvalues --- 0.04725 0.05836 0.05898 0.06126 0.06655 Eigenvalues --- 0.06675 0.06771 0.06860 0.07112 0.07178 Eigenvalues --- 0.07272 0.07315 0.07573 0.07604 0.07922 Eigenvalues --- 0.08929 0.09042 0.09519 0.09547 0.09807 Eigenvalues --- 0.12287 0.12317 0.13295 0.14204 0.15338 Eigenvalues --- 0.16162 0.16499 0.23822 0.24391 0.24453 Eigenvalues --- 0.24532 0.25055 0.25235 0.25321 0.25404 Eigenvalues --- 0.25415 0.25434 0.25439 0.25465 0.25564 Eigenvalues --- 0.26164 0.26190 0.26866 0.27111 0.27445 Eigenvalues --- 0.27724 0.30368 0.31399 0.34422 0.34649 Eigenvalues --- 0.34847 0.35613 0.36330 0.38184 0.41321 Eigenvalues --- 0.43712 0.44011 0.48407 0.73912 Eigenvectors required to have negative eigenvalues: D4 D3 D8 D90 D54 1 0.38169 0.29574 -0.24316 0.19503 0.18050 D9 D10 D14 D88 D78 1 -0.17755 -0.17694 -0.17297 0.16844 -0.16476 RFO step: Lambda0=4.265602276D-09 Lambda=-8.46536733D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00377535 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65055 0.00002 0.00000 0.00003 0.00003 2.65058 R2 2.82846 0.00001 0.00000 0.00003 0.00003 2.82849 R3 2.05237 0.00001 0.00000 0.00001 0.00001 2.05239 R4 2.82314 -0.00004 0.00000 0.00006 0.00006 2.82319 R5 2.63500 -0.00005 0.00000 -0.00006 -0.00006 2.63494 R6 2.90688 0.00000 0.00000 -0.00008 -0.00008 2.90680 R7 2.09642 0.00000 0.00000 0.00005 0.00005 2.09647 R8 2.09462 0.00000 0.00000 -0.00009 -0.00009 2.09453 R9 2.90266 0.00003 0.00000 -0.00005 -0.00005 2.90261 R10 2.09199 0.00000 0.00000 0.00004 0.00004 2.09202 R11 2.08740 0.00000 0.00000 -0.00005 -0.00005 2.08736 R12 2.90756 0.00003 0.00000 0.00005 0.00005 2.90762 R13 2.08743 0.00000 0.00000 0.00002 0.00002 2.08745 R14 2.09201 0.00001 0.00000 -0.00003 -0.00003 2.09198 R15 2.09686 0.00001 0.00000 0.00006 0.00006 2.09692 R16 2.09809 0.00000 0.00000 -0.00006 -0.00006 2.09803 R17 2.79798 -0.00001 0.00000 -0.00014 -0.00014 2.79784 R18 2.71264 -0.00008 0.00000 0.00009 0.00009 2.71273 R19 2.95585 0.00000 0.00000 -0.00002 -0.00002 2.95583 R20 2.08295 0.00000 0.00000 0.00008 0.00008 2.08302 R21 2.08945 0.00000 0.00000 0.00001 0.00001 2.08946 R22 2.92420 0.00000 0.00000 0.00010 0.00010 2.92430 R23 2.09089 0.00000 0.00000 -0.00006 -0.00006 2.09083 R24 2.08598 0.00000 0.00000 0.00012 0.00012 2.08610 R25 2.95772 0.00000 0.00000 -0.00006 -0.00006 2.95767 R26 2.08638 0.00000 0.00000 0.00009 0.00009 2.08647 R27 2.08992 0.00000 0.00000 -0.00004 -0.00004 2.08988 R28 2.82414 0.00000 0.00000 -0.00011 -0.00011 2.82403 R29 2.08848 0.00000 0.00000 0.00003 0.00003 2.08850 R30 2.08174 0.00000 0.00000 0.00001 0.00001 2.08175 R31 2.03998 0.00000 0.00000 0.00002 0.00002 2.04000 A1 2.10408 -0.00003 0.00000 0.00038 0.00037 2.10446 A2 2.15058 -0.00001 0.00000 -0.00009 -0.00008 2.15050 A3 2.00984 0.00004 0.00000 -0.00037 -0.00037 2.00947 A4 2.16110 0.00005 0.00000 -0.00045 -0.00046 2.16064 A5 1.88995 -0.00005 0.00000 0.00003 0.00003 1.88998 A6 2.22396 -0.00001 0.00000 0.00040 0.00040 2.22437 A7 1.94747 -0.00002 0.00000 -0.00046 -0.00047 1.94700 A8 1.90977 0.00001 0.00000 -0.00013 -0.00013 1.90964 A9 1.91329 0.00001 0.00000 0.00033 0.00034 1.91363 A10 1.91958 0.00001 0.00000 -0.00005 -0.00005 1.91953 A11 1.92296 0.00001 0.00000 0.00027 0.00027 1.92324 A12 1.84814 0.00000 0.00000 0.00007 0.00007 1.84821 A13 1.93731 0.00000 0.00000 -0.00044 -0.00044 1.93687 A14 1.91388 0.00000 0.00000 -0.00003 -0.00003 1.91385 A15 1.91949 -0.00001 0.00000 0.00024 0.00024 1.91972 A16 1.91198 0.00000 0.00000 -0.00001 -0.00001 1.91198 A17 1.92387 0.00000 0.00000 0.00021 0.00021 1.92408 A18 1.85555 0.00000 0.00000 0.00005 0.00005 1.85560 A19 1.93885 0.00000 0.00000 0.00030 0.00030 1.93915 A20 1.92363 0.00000 0.00000 -0.00011 -0.00011 1.92352 A21 1.91088 -0.00001 0.00000 -0.00001 -0.00001 1.91088 A22 1.91921 0.00000 0.00000 -0.00013 -0.00013 1.91908 A23 1.91287 0.00000 0.00000 -0.00002 -0.00002 1.91285 A24 1.85660 0.00000 0.00000 -0.00005 -0.00005 1.85655 A25 1.96559 0.00000 0.00000 0.00048 0.00048 1.96607 A26 1.90859 0.00000 0.00000 -0.00035 -0.00035 1.90825 A27 1.91065 0.00000 0.00000 0.00012 0.00012 1.91077 A28 1.91643 0.00001 0.00000 -0.00029 -0.00028 1.91615 A29 1.91424 0.00000 0.00000 0.00005 0.00005 1.91429 A30 1.84440 0.00000 0.00000 -0.00006 -0.00006 1.84434 A31 2.33507 0.00001 0.00000 0.00017 0.00017 2.33523 A32 1.86922 -0.00002 0.00000 -0.00006 -0.00006 1.86916 A33 2.00394 0.00001 0.00000 0.00022 0.00022 2.00416 A34 1.80272 0.00001 0.00000 0.00066 0.00066 1.80338 A35 1.98147 0.00000 0.00000 -0.00035 -0.00035 1.98112 A36 1.95517 0.00000 0.00000 0.00006 0.00006 1.95524 A37 1.93032 -0.00001 0.00000 -0.00027 -0.00027 1.93005 A38 1.92607 0.00000 0.00000 -0.00001 -0.00001 1.92606 A39 1.86875 0.00000 0.00000 -0.00008 -0.00008 1.86866 A40 2.00733 -0.00001 0.00000 0.00104 0.00103 2.00836 A41 1.88663 0.00000 0.00000 0.00001 0.00001 1.88664 A42 1.89869 0.00000 0.00000 -0.00053 -0.00053 1.89816 A43 1.89859 0.00000 0.00000 0.00002 0.00002 1.89861 A44 1.90456 0.00000 0.00000 -0.00056 -0.00056 1.90399 A45 1.86272 0.00000 0.00000 -0.00004 -0.00004 1.86268 A46 2.00451 -0.00001 0.00000 0.00084 0.00084 2.00535 A47 1.90323 0.00000 0.00000 -0.00042 -0.00042 1.90281 A48 1.90204 0.00000 0.00000 -0.00005 -0.00004 1.90200 A49 1.89590 0.00000 0.00000 -0.00045 -0.00045 1.89546 A50 1.89267 0.00000 0.00000 0.00004 0.00004 1.89270 A51 1.86016 0.00000 0.00000 -0.00002 -0.00002 1.86014 A52 1.79951 0.00001 0.00000 0.00020 0.00020 1.79971 A53 1.91908 0.00000 0.00000 -0.00014 -0.00014 1.91894 A54 1.93003 0.00000 0.00000 -0.00001 -0.00001 1.93002 A55 1.97486 0.00000 0.00000 0.00000 0.00000 1.97486 A56 1.97416 0.00000 0.00000 -0.00001 0.00000 1.97416 A57 1.86659 0.00000 0.00000 -0.00005 -0.00005 1.86654 A58 1.93076 0.00000 0.00000 -0.00014 -0.00014 1.93061 A59 2.12325 0.00000 0.00000 -0.00015 -0.00015 2.12310 A60 2.05180 0.00000 0.00000 -0.00008 -0.00008 2.05173 D1 0.38348 0.00000 0.00000 0.00032 0.00031 0.38380 D2 -2.62990 0.00000 0.00000 0.00042 0.00042 -2.62949 D3 -2.54150 0.00000 0.00000 0.00081 0.00081 -2.54070 D4 0.72830 0.00000 0.00000 0.00091 0.00091 0.72920 D5 0.02222 0.00000 0.00000 -0.00528 -0.00529 0.01693 D6 2.15796 0.00000 0.00000 -0.00557 -0.00557 2.15239 D7 -2.11220 0.00000 0.00000 -0.00577 -0.00577 -2.11796 D8 2.96385 0.00000 0.00000 -0.00571 -0.00571 2.95813 D9 -1.18360 0.00000 0.00000 -0.00600 -0.00600 -1.18959 D10 0.82943 0.00000 0.00000 -0.00619 -0.00619 0.82324 D11 -0.02154 0.00000 0.00000 0.00497 0.00497 -0.01656 D12 -2.14995 0.00000 0.00000 0.00543 0.00543 -2.14452 D13 2.11358 0.00000 0.00000 0.00524 0.00524 2.11882 D14 2.96659 0.00000 0.00000 0.00481 0.00481 2.97140 D15 0.83818 0.00000 0.00000 0.00527 0.00527 0.84345 D16 -1.18148 0.00000 0.00000 0.00507 0.00507 -1.17641 D17 3.07743 0.00000 0.00000 0.00073 0.00073 3.07815 D18 0.37948 0.00000 0.00000 -0.00023 -0.00023 0.37925 D19 0.06998 0.00000 0.00000 0.00092 0.00092 0.07090 D20 -2.62796 -0.00001 0.00000 -0.00004 -0.00004 -2.62800 D21 -0.69830 0.00000 0.00000 -0.00500 -0.00500 -0.70330 D22 1.41667 0.00000 0.00000 -0.00531 -0.00531 1.41136 D23 -2.83201 0.00000 0.00000 -0.00513 -0.00513 -2.83714 D24 1.42444 -0.00001 0.00000 -0.00551 -0.00551 1.41893 D25 -2.74377 0.00000 0.00000 -0.00582 -0.00583 -2.74960 D26 -0.70927 -0.00001 0.00000 -0.00564 -0.00564 -0.71491 D27 -2.82785 0.00000 0.00000 -0.00530 -0.00530 -2.83315 D28 -0.71288 0.00000 0.00000 -0.00561 -0.00561 -0.71849 D29 1.32162 0.00000 0.00000 -0.00543 -0.00543 1.31619 D30 1.09397 0.00000 0.00000 0.00034 0.00034 1.09431 D31 -3.05754 0.00001 0.00000 0.00030 0.00030 -3.05723 D32 -1.02111 0.00000 0.00000 0.00018 0.00018 -1.02094 D33 -1.02211 0.00000 0.00000 0.00067 0.00067 -1.02145 D34 1.10956 0.00000 0.00000 0.00063 0.00063 1.11019 D35 -3.13720 0.00000 0.00000 0.00050 0.00050 -3.13670 D36 -3.05806 0.00000 0.00000 0.00049 0.00049 -3.05757 D37 -0.92638 0.00000 0.00000 0.00045 0.00045 -0.92593 D38 1.11004 0.00000 0.00000 0.00032 0.00032 1.11037 D39 -0.73561 0.00001 0.00000 0.00479 0.00479 -0.73082 D40 -2.86693 0.00001 0.00000 0.00511 0.00511 -2.86182 D41 1.39678 0.00001 0.00000 0.00532 0.00532 1.40210 D42 -2.86985 0.00000 0.00000 0.00482 0.00482 -2.86503 D43 1.28201 0.00001 0.00000 0.00514 0.00514 1.28715 D44 -0.73746 0.00000 0.00000 0.00534 0.00534 -0.73212 D45 1.37831 0.00001 0.00000 0.00497 0.00497 1.38327 D46 -0.75302 0.00001 0.00000 0.00528 0.00528 -0.74773 D47 -2.77249 0.00001 0.00000 0.00549 0.00549 -2.76700 D48 -1.61816 0.00000 0.00000 -0.00240 -0.00240 -1.62055 D49 0.47292 0.00000 0.00000 -0.00249 -0.00249 0.47044 D50 2.59235 0.00000 0.00000 -0.00280 -0.00280 2.58954 D51 1.05442 0.00001 0.00000 -0.00143 -0.00143 1.05299 D52 -3.13768 0.00000 0.00000 -0.00152 -0.00153 -3.13921 D53 -1.01826 0.00000 0.00000 -0.00184 -0.00184 -1.02010 D54 1.47700 0.00001 0.00000 0.00018 0.00018 1.47717 D55 -2.28651 0.00001 0.00000 -0.00041 -0.00041 -2.28692 D56 -1.31621 0.00000 0.00000 -0.00058 -0.00058 -1.31678 D57 1.20348 0.00000 0.00000 -0.00117 -0.00117 1.20231 D58 -0.80100 0.00000 0.00000 0.00360 0.00360 -0.79740 D59 1.32394 0.00000 0.00000 0.00433 0.00433 1.32827 D60 -2.94289 0.00000 0.00000 0.00402 0.00402 -2.93887 D61 -2.92686 0.00001 0.00000 0.00376 0.00376 -2.92310 D62 -0.80192 0.00001 0.00000 0.00450 0.00450 -0.79742 D63 1.21443 0.00001 0.00000 0.00418 0.00418 1.21862 D64 1.29176 0.00001 0.00000 0.00404 0.00404 1.29580 D65 -2.86649 0.00001 0.00000 0.00478 0.00478 -2.86171 D66 -0.85013 0.00001 0.00000 0.00446 0.00446 -0.84567 D67 0.81757 -0.00001 0.00000 -0.00413 -0.00413 0.81344 D68 2.94966 -0.00001 0.00000 -0.00445 -0.00445 2.94522 D69 -1.30939 0.00000 0.00000 -0.00473 -0.00473 -1.31412 D70 -1.30087 0.00000 0.00000 -0.00487 -0.00487 -1.30574 D71 0.83122 0.00000 0.00000 -0.00519 -0.00519 0.82603 D72 2.85535 0.00000 0.00000 -0.00547 -0.00547 2.84988 D73 2.95632 -0.00001 0.00000 -0.00453 -0.00453 2.95179 D74 -1.19478 -0.00001 0.00000 -0.00485 -0.00485 -1.19962 D75 0.82935 0.00000 0.00000 -0.00513 -0.00513 0.82422 D76 -0.88405 0.00000 0.00000 0.00199 0.00199 -0.88206 D77 1.22655 0.00000 0.00000 0.00204 0.00204 1.22859 D78 -2.99925 0.00000 0.00000 0.00189 0.00189 -2.99737 D79 -3.02010 0.00000 0.00000 0.00230 0.00230 -3.01780 D80 -0.90950 0.00000 0.00000 0.00234 0.00234 -0.90715 D81 1.14789 0.00000 0.00000 0.00219 0.00219 1.15008 D82 1.24799 0.00000 0.00000 0.00254 0.00254 1.25053 D83 -2.92459 0.00000 0.00000 0.00258 0.00258 -2.92201 D84 -0.86721 0.00000 0.00000 0.00243 0.00243 -0.86477 D85 1.08921 0.00001 0.00000 0.00020 0.00020 1.08941 D86 -1.45872 0.00000 0.00000 0.00079 0.00079 -1.45793 D87 -0.98296 0.00000 0.00000 0.00025 0.00025 -0.98271 D88 2.75229 0.00000 0.00000 0.00084 0.00084 2.75313 D89 -3.10903 0.00001 0.00000 0.00032 0.00032 -3.10871 D90 0.62622 0.00000 0.00000 0.00091 0.00091 0.62713 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.014853 0.001800 NO RMS Displacement 0.003775 0.001200 NO Predicted change in Energy=-4.208097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072257 -0.930873 0.898927 2 6 0 -0.629719 0.351394 0.542116 3 6 0 -1.436803 1.313858 -0.266725 4 6 0 -2.792976 0.712362 -0.673051 5 6 0 -2.642443 -0.763043 -1.072795 6 6 0 -2.149360 -1.610744 0.112825 7 1 0 -3.505425 0.796871 0.170058 8 1 0 -3.604960 -1.157919 -1.444074 9 1 0 -1.774622 -2.588444 -0.254570 10 6 0 0.706668 0.474093 0.920565 11 6 0 1.724682 1.536567 0.756769 12 6 0 2.453909 1.136047 -0.567767 13 6 0 2.831394 -0.360339 -0.681806 14 6 0 1.690330 -1.359132 -0.294490 15 6 0 1.236018 -0.855166 1.037006 16 1 0 1.294868 2.548052 0.671917 17 1 0 1.796277 1.403231 -1.416469 18 1 0 3.149409 -0.573353 -1.717450 19 1 0 0.894807 -1.338509 -1.061404 20 1 0 -3.002256 -1.848895 0.782496 21 1 0 -1.926005 -0.846850 -1.912562 22 1 0 -3.228483 1.291641 -1.506640 23 1 0 -0.864970 1.605316 -1.171622 24 1 0 2.074604 -2.390911 -0.258154 25 1 0 3.706158 -0.560817 -0.035546 26 1 0 3.367378 1.747575 -0.668949 27 1 0 2.440953 1.557939 1.598825 28 1 0 -1.589903 2.248152 0.309603 29 1 0 1.793936 -1.168473 1.906452 30 1 0 -0.819134 -1.406607 1.841883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402627 0.000000 3 C 2.555476 1.493970 0.000000 4 C 2.851703 2.507311 1.538215 0.000000 5 C 2.526131 2.810866 2.533147 1.535993 0.000000 6 C 1.496774 2.518648 3.033990 2.535482 1.538644 7 H 3.071913 2.933694 2.176523 1.107050 2.173189 8 H 3.457714 3.882658 3.492383 2.179850 1.104633 9 H 2.138086 3.253945 3.916916 3.479582 2.180527 10 C 2.266930 1.394349 2.590238 3.852777 4.089075 11 C 3.732471 2.644601 3.330484 4.809671 5.263772 12 C 4.342488 3.369909 3.906390 5.265016 5.462088 13 C 4.250026 3.739499 4.603556 5.725757 5.502539 14 C 3.039661 3.001406 4.113953 4.953224 4.442297 15 C 2.313640 2.276330 3.680809 4.649111 4.416131 16 H 4.213992 2.923386 3.141068 4.678586 5.432291 17 H 4.363208 3.290574 3.432594 4.700129 4.951070 18 H 4.979529 4.499178 5.167156 6.168936 5.830704 19 H 2.806850 2.784103 3.619802 4.237527 3.583773 20 H 2.140378 3.244686 3.681647 2.953381 2.179598 21 H 2.939459 3.023507 2.759848 2.172365 1.107030 22 H 3.921177 3.440210 2.178991 1.104582 2.180227 23 H 3.280608 2.136483 1.109404 2.182463 2.962820 24 H 3.656950 3.933705 5.104446 5.787554 5.056099 25 H 4.882974 4.468294 5.478859 6.653280 6.435956 26 H 5.416888 4.403724 4.840459 6.246731 6.525661 27 H 4.361959 3.464306 4.310086 5.768053 6.193984 28 H 3.274364 2.138623 1.108377 2.184409 3.476516 29 H 3.047396 3.169466 4.617612 5.588483 5.359268 30 H 1.086076 2.194502 3.496952 3.835490 3.497711 6 7 8 9 10 6 C 0.000000 7 H 2.763837 0.000000 8 H 2.178935 2.537033 0.000000 9 H 1.109642 3.825748 2.609877 0.000000 10 C 3.627104 4.290591 5.181227 4.113013 0.000000 11 C 5.032736 5.314640 6.364672 5.503058 1.480552 12 C 5.403532 6.014407 6.537590 5.643616 2.388758 13 C 5.196428 6.497698 6.530225 5.134429 2.788965 14 C 3.869423 5.644468 5.422372 3.676777 2.409287 15 C 3.589679 5.095302 5.448163 3.706261 1.435514 16 H 5.428708 5.134326 6.497688 6.055058 2.170048 17 H 5.195271 5.567116 5.977760 5.480401 2.740852 18 H 5.701144 7.051738 6.785127 5.517851 3.744762 19 H 3.274123 5.043648 4.519618 3.056005 2.692419 20 H 1.110228 2.761945 2.407969 1.769046 4.378523 21 H 2.176147 3.087668 1.770631 2.409358 4.086865 22 H 3.494426 1.769975 2.479111 4.328562 4.695224 23 H 3.693576 3.070129 3.900928 4.388174 2.850781 24 H 4.311399 6.440655 5.931621 3.854293 3.386572 25 H 5.950753 7.341152 7.469466 5.847922 3.313929 26 H 6.505681 6.988790 7.593169 6.738912 3.350774 27 H 5.772324 6.162793 7.293023 6.196664 2.154647 28 H 3.904202 2.407263 4.328644 4.872892 2.965603 29 H 4.354571 5.912771 6.354071 4.406919 2.202759 30 H 2.191076 3.855707 4.315112 2.589365 2.591126 11 12 13 14 15 11 C 0.000000 12 C 1.564155 0.000000 13 C 2.625368 1.547472 0.000000 14 C 3.080811 2.623672 1.565129 0.000000 15 C 2.457176 2.832576 2.396747 1.494411 0.000000 16 H 1.102289 2.207702 3.556994 4.044307 3.423251 17 H 2.178501 1.106418 2.172872 2.983406 3.381388 18 H 3.550122 2.174291 1.104114 2.184302 3.365637 19 H 3.501501 2.966126 2.202562 1.105188 2.180223 20 H 5.814290 6.364184 6.196084 4.839435 4.360647 21 H 5.112096 4.992395 4.938046 3.994806 4.324166 22 H 5.451317 5.761534 6.334943 5.717572 5.568724 23 H 3.229507 3.405849 4.215071 4.010844 3.917417 24 H 4.071559 3.560781 2.208038 1.101614 2.176966 25 H 2.992161 2.175025 1.105919 2.183557 2.708985 26 H 2.185325 1.103916 2.175027 3.550259 3.771901 27 H 1.105695 2.207325 3.005580 3.557722 2.755102 28 H 3.419472 4.284737 5.228287 4.912979 4.259757 29 H 2.940035 3.445016 2.903184 2.211613 1.079523 30 H 4.038657 4.794196 4.559609 3.296021 2.274986 16 17 18 19 20 16 H 0.000000 17 H 2.433800 0.000000 18 H 4.346442 2.414216 0.000000 19 H 4.274319 2.907895 2.469633 0.000000 20 H 6.149037 6.199814 6.761636 4.341378 0.000000 21 H 5.345925 4.377712 5.086521 2.987169 3.070139 22 H 5.175460 5.026808 6.648319 4.910952 3.892851 23 H 2.992037 2.680116 4.599974 3.431481 4.507565 24 H 5.085899 3.976766 2.566761 1.773325 5.210686 25 H 3.997485 3.067911 1.771702 3.092068 6.879765 26 H 2.594992 1.773617 2.556085 3.973857 7.457448 27 H 1.775667 3.087319 4.005246 4.225731 6.473133 28 H 2.922861 3.893512 5.876301 4.573575 4.359377 29 H 3.947873 4.201841 3.914605 3.105723 4.972898 30 H 4.634345 5.035119 5.395599 3.372137 2.466565 21 22 23 24 25 21 H 0.000000 22 H 2.536605 0.000000 23 H 2.772708 2.407660 0.000000 24 H 4.596310 6.575914 5.044338 0.000000 25 H 5.943591 7.327003 5.184401 2.461862 0.000000 26 H 6.024743 6.664457 4.264468 4.355121 2.417570 27 H 6.097801 6.469725 4.313554 4.379041 2.959905 28 H 3.824921 2.626518 1.769970 5.939012 6.004807 29 H 5.340999 6.551798 4.923233 2.501729 2.792345 30 H 3.954030 4.929312 4.260867 3.708467 4.971757 26 27 28 29 30 26 H 0.000000 27 H 2.457036 0.000000 28 H 5.077675 4.287924 0.000000 29 H 4.196634 2.818969 5.066915 0.000000 30 H 5.812058 4.413137 4.037231 2.624693 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098183 -0.843267 -0.917222 2 6 0 0.534688 0.405712 -0.617408 3 6 0 1.280145 1.514994 0.050224 4 6 0 2.724568 1.104606 0.383881 5 6 0 2.780213 -0.341226 0.899388 6 6 0 2.303929 -1.331978 -0.177176 7 1 0 3.357031 1.200309 -0.519663 8 1 0 3.807757 -0.594080 1.216296 9 1 0 2.076181 -2.312723 0.289275 10 6 0 -0.831322 0.346390 -0.890735 11 6 0 -1.952983 1.297393 -0.718970 12 6 0 -2.528664 0.925724 0.687101 13 6 0 -2.716580 -0.589485 0.939092 14 6 0 -1.497317 -1.481639 0.530329 15 6 0 -1.206619 -1.038995 -0.867106 16 1 0 -1.640940 2.354320 -0.742937 17 1 0 -1.845813 1.332837 1.456604 18 1 0 -2.928893 -0.752551 2.010259 19 1 0 -0.654821 -1.309814 1.224675 20 1 0 3.126642 -1.526026 -0.896965 21 1 0 2.143467 -0.436952 1.799892 22 1 0 3.149371 1.794611 1.134572 23 1 0 0.746970 1.812440 0.976522 24 1 0 -1.758242 -2.549625 0.600166 25 1 0 -3.607213 -0.938597 0.384161 26 1 0 -3.498045 1.436821 0.820181 27 1 0 -2.727595 1.170000 -1.497628 28 1 0 1.277986 2.410952 -0.602275 29 1 0 -1.786822 -1.482250 -1.662253 30 1 0 0.833530 -1.419051 -1.799261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7138588 0.6683446 0.5898636 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2300303037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 -0.000030 0.000021 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880364499229E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030167 -0.000099037 0.000067446 2 6 -0.000049275 0.000056631 -0.000075093 3 6 0.000076713 0.000014366 0.000004421 4 6 0.000015723 0.000022063 0.000040981 5 6 -0.000027732 -0.000015315 -0.000026821 6 6 0.000004474 0.000008073 -0.000005231 7 1 -0.000000887 0.000003717 -0.000003261 8 1 -0.000001571 -0.000003613 -0.000006891 9 1 0.000013939 -0.000013175 0.000012589 10 6 -0.000041147 -0.000111618 -0.000028371 11 6 0.000013246 -0.000043007 0.000016433 12 6 0.000005697 0.000018218 -0.000006724 13 6 0.000004674 -0.000006230 -0.000015604 14 6 -0.000013556 0.000023427 0.000001944 15 6 -0.000053754 0.000143893 -0.000010396 16 1 0.000002440 0.000001217 0.000002948 17 1 -0.000015588 -0.000008012 0.000007330 18 1 0.000018129 -0.000000274 0.000004190 19 1 -0.000007694 -0.000002598 0.000004619 20 1 -0.000008509 0.000004285 -0.000006245 21 1 0.000005113 -0.000002372 -0.000010745 22 1 0.000009846 0.000003993 -0.000002413 23 1 0.000001557 0.000006976 0.000011936 24 1 0.000005909 0.000001220 0.000002271 25 1 -0.000006195 -0.000002964 0.000013242 26 1 -0.000004816 0.000007325 -0.000018233 27 1 -0.000002020 -0.000007319 -0.000003909 28 1 -0.000007523 -0.000000994 0.000006662 29 1 -0.000019315 -0.000017296 0.000008458 30 1 0.000051958 0.000018421 0.000014466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143893 RMS 0.000030941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151274 RMS 0.000023373 Search for a saddle point. Step number 34 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01907 0.00087 0.00223 0.00325 0.00632 Eigenvalues --- 0.00915 0.01079 0.01442 0.01520 0.01971 Eigenvalues --- 0.02281 0.02867 0.02986 0.03052 0.03070 Eigenvalues --- 0.03126 0.03138 0.03329 0.03373 0.03396 Eigenvalues --- 0.03448 0.03766 0.03989 0.04465 0.04500 Eigenvalues --- 0.04729 0.05839 0.05900 0.06121 0.06656 Eigenvalues --- 0.06675 0.06770 0.06860 0.07115 0.07179 Eigenvalues --- 0.07272 0.07315 0.07575 0.07608 0.07905 Eigenvalues --- 0.08938 0.09017 0.09519 0.09547 0.09804 Eigenvalues --- 0.12249 0.12323 0.13316 0.14215 0.15373 Eigenvalues --- 0.16162 0.16509 0.23897 0.24395 0.24454 Eigenvalues --- 0.24538 0.25084 0.25243 0.25323 0.25404 Eigenvalues --- 0.25416 0.25434 0.25439 0.25466 0.25564 Eigenvalues --- 0.26173 0.26195 0.26868 0.27150 0.27447 Eigenvalues --- 0.27800 0.30364 0.31401 0.34429 0.34668 Eigenvalues --- 0.34853 0.35611 0.36340 0.38195 0.41342 Eigenvalues --- 0.43721 0.44011 0.48441 0.73848 Eigenvectors required to have negative eigenvalues: D4 D3 D8 D14 D10 1 0.38951 0.30663 -0.24984 -0.19681 -0.19397 D54 D9 D2 D56 D18 1 0.19323 -0.19230 0.17208 0.16096 -0.14978 RFO step: Lambda0=1.566769782D-08 Lambda=-9.60341113D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169563 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65058 0.00003 0.00000 0.00012 0.00012 2.65070 R2 2.82849 0.00001 0.00000 0.00000 0.00000 2.82849 R3 2.05239 0.00002 0.00000 0.00003 0.00003 2.05242 R4 2.82319 -0.00007 0.00000 -0.00028 -0.00028 2.82292 R5 2.63494 -0.00012 0.00000 -0.00001 -0.00001 2.63492 R6 2.90680 -0.00001 0.00000 0.00000 0.00000 2.90680 R7 2.09647 -0.00001 0.00000 -0.00005 -0.00005 2.09642 R8 2.09453 0.00000 0.00000 0.00005 0.00005 2.09458 R9 2.90261 0.00005 0.00000 0.00017 0.00017 2.90277 R10 2.09202 0.00000 0.00000 -0.00004 -0.00004 2.09199 R11 2.08736 0.00000 0.00000 0.00003 0.00003 2.08738 R12 2.90762 0.00005 0.00000 0.00012 0.00012 2.90774 R13 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08745 R14 2.09198 0.00001 0.00000 0.00003 0.00003 2.09202 R15 2.09692 0.00001 0.00000 0.00003 0.00003 2.09695 R16 2.09803 0.00000 0.00000 0.00002 0.00002 2.09804 R17 2.79784 -0.00002 0.00000 0.00009 0.00009 2.79793 R18 2.71273 -0.00015 0.00000 -0.00042 -0.00042 2.71231 R19 2.95583 0.00000 0.00000 0.00002 0.00002 2.95585 R20 2.08302 0.00000 0.00000 -0.00003 -0.00003 2.08299 R21 2.08946 0.00000 0.00000 -0.00003 -0.00003 2.08943 R22 2.92430 0.00000 0.00000 -0.00004 -0.00004 2.92426 R23 2.09083 0.00000 0.00000 0.00003 0.00003 2.09086 R24 2.08610 0.00000 0.00000 -0.00007 -0.00007 2.08602 R25 2.95767 0.00000 0.00000 0.00003 0.00003 2.95769 R26 2.08647 0.00000 0.00000 -0.00006 -0.00006 2.08641 R27 2.08988 0.00000 0.00000 0.00004 0.00004 2.08992 R28 2.82403 -0.00001 0.00000 0.00010 0.00010 2.82413 R29 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 R30 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 R31 2.04000 0.00000 0.00000 0.00004 0.00004 2.04004 A1 2.10446 -0.00006 0.00000 -0.00051 -0.00051 2.10395 A2 2.15050 -0.00002 0.00000 -0.00022 -0.00022 2.15028 A3 2.00947 0.00008 0.00000 0.00080 0.00080 2.01027 A4 2.16064 0.00011 0.00000 0.00074 0.00074 2.16138 A5 1.88998 -0.00011 0.00000 -0.00034 -0.00034 1.88964 A6 2.22437 0.00000 0.00000 -0.00039 -0.00039 2.22398 A7 1.94700 -0.00005 0.00000 -0.00016 -0.00016 1.94684 A8 1.90964 0.00001 0.00000 0.00013 0.00013 1.90977 A9 1.91363 0.00002 0.00000 0.00001 0.00001 1.91363 A10 1.91953 0.00002 0.00000 0.00015 0.00015 1.91968 A11 1.92324 0.00001 0.00000 -0.00009 -0.00009 1.92315 A12 1.84821 -0.00001 0.00000 -0.00003 -0.00003 1.84818 A13 1.93687 0.00000 0.00000 0.00028 0.00028 1.93715 A14 1.91385 0.00000 0.00000 0.00004 0.00004 1.91390 A15 1.91972 -0.00001 0.00000 -0.00020 -0.00020 1.91953 A16 1.91198 0.00000 0.00000 -0.00005 -0.00005 1.91193 A17 1.92408 0.00000 0.00000 -0.00013 -0.00013 1.92396 A18 1.85560 0.00000 0.00000 0.00003 0.00003 1.85563 A19 1.93915 0.00001 0.00000 -0.00005 -0.00005 1.93910 A20 1.92352 0.00001 0.00000 0.00000 0.00000 1.92352 A21 1.91088 -0.00001 0.00000 0.00003 0.00003 1.91091 A22 1.91908 0.00000 0.00000 0.00002 0.00002 1.91910 A23 1.91285 0.00000 0.00000 0.00002 0.00002 1.91287 A24 1.85655 0.00000 0.00000 -0.00002 -0.00002 1.85653 A25 1.96607 -0.00001 0.00000 -0.00008 -0.00008 1.96599 A26 1.90825 0.00000 0.00000 -0.00010 -0.00010 1.90815 A27 1.91077 0.00000 0.00000 0.00009 0.00009 1.91086 A28 1.91615 0.00001 0.00000 0.00024 0.00024 1.91639 A29 1.91429 0.00000 0.00000 -0.00019 -0.00019 1.91410 A30 1.84434 0.00000 0.00000 0.00004 0.00004 1.84438 A31 2.33523 0.00004 0.00000 -0.00009 -0.00009 2.33514 A32 1.86916 -0.00005 0.00000 0.00019 0.00019 1.86935 A33 2.00416 0.00002 0.00000 -0.00027 -0.00027 2.00389 A34 1.80338 0.00000 0.00000 -0.00038 -0.00038 1.80300 A35 1.98112 0.00000 0.00000 0.00017 0.00017 1.98129 A36 1.95524 0.00000 0.00000 0.00000 0.00000 1.95524 A37 1.93005 -0.00001 0.00000 0.00012 0.00012 1.93017 A38 1.92606 0.00001 0.00000 0.00004 0.00004 1.92609 A39 1.86866 0.00000 0.00000 0.00005 0.00005 1.86872 A40 2.00836 -0.00002 0.00000 -0.00075 -0.00075 2.00762 A41 1.88664 0.00000 0.00000 0.00001 0.00001 1.88665 A42 1.89816 0.00001 0.00000 0.00035 0.00036 1.89852 A43 1.89861 0.00000 0.00000 0.00003 0.00003 1.89864 A44 1.90399 0.00001 0.00000 0.00038 0.00038 1.90437 A45 1.86268 0.00000 0.00000 0.00002 0.00002 1.86270 A46 2.00535 -0.00003 0.00000 -0.00057 -0.00057 2.00478 A47 1.90281 0.00001 0.00000 0.00031 0.00031 1.90312 A48 1.90200 0.00001 0.00000 0.00002 0.00002 1.90202 A49 1.89546 0.00001 0.00000 0.00031 0.00031 1.89577 A50 1.89270 0.00001 0.00000 -0.00003 -0.00003 1.89268 A51 1.86014 -0.00001 0.00000 -0.00002 -0.00002 1.86013 A52 1.79971 0.00001 0.00000 -0.00003 -0.00003 1.79968 A53 1.91894 0.00000 0.00000 0.00012 0.00012 1.91905 A54 1.93002 -0.00001 0.00000 -0.00004 -0.00004 1.92998 A55 1.97486 -0.00001 0.00000 -0.00006 -0.00006 1.97479 A56 1.97416 0.00000 0.00000 -0.00003 -0.00003 1.97413 A57 1.86654 0.00000 0.00000 0.00005 0.00005 1.86659 A58 1.93061 0.00000 0.00000 0.00005 0.00005 1.93067 A59 2.12310 0.00001 0.00000 0.00027 0.00027 2.12338 A60 2.05173 0.00000 0.00000 -0.00001 -0.00001 2.05172 D1 0.38380 0.00000 0.00000 -0.00002 -0.00002 0.38377 D2 -2.62949 0.00000 0.00000 -0.00006 -0.00006 -2.62955 D3 -2.54070 0.00000 0.00000 -0.00053 -0.00053 -2.54122 D4 0.72920 -0.00001 0.00000 -0.00056 -0.00056 0.72864 D5 0.01693 0.00001 0.00000 0.00172 0.00172 0.01865 D6 2.15239 0.00002 0.00000 0.00191 0.00191 2.15430 D7 -2.11796 0.00002 0.00000 0.00196 0.00196 -2.11600 D8 2.95813 0.00001 0.00000 0.00208 0.00208 2.96021 D9 -1.18959 0.00001 0.00000 0.00227 0.00227 -1.18733 D10 0.82324 0.00001 0.00000 0.00232 0.00232 0.82555 D11 -0.01656 0.00000 0.00000 -0.00177 -0.00177 -0.01833 D12 -2.14452 0.00000 0.00000 -0.00194 -0.00194 -2.14646 D13 2.11882 -0.00001 0.00000 -0.00198 -0.00198 2.11684 D14 2.97140 -0.00001 0.00000 -0.00170 -0.00170 2.96970 D15 0.84345 -0.00001 0.00000 -0.00187 -0.00187 0.84157 D16 -1.17641 -0.00001 0.00000 -0.00191 -0.00191 -1.17832 D17 3.07815 0.00000 0.00000 -0.00047 -0.00047 3.07768 D18 0.37925 0.00000 0.00000 0.00005 0.00005 0.37930 D19 0.07090 -0.00001 0.00000 -0.00061 -0.00061 0.07029 D20 -2.62800 -0.00002 0.00000 -0.00009 -0.00009 -2.62810 D21 -0.70330 0.00000 0.00000 0.00175 0.00175 -0.70154 D22 1.41136 0.00000 0.00000 0.00191 0.00191 1.41327 D23 -2.83714 0.00000 0.00000 0.00186 0.00186 -2.83528 D24 1.41893 0.00000 0.00000 0.00192 0.00192 1.42085 D25 -2.74960 0.00000 0.00000 0.00207 0.00207 -2.74753 D26 -0.71491 0.00000 0.00000 0.00202 0.00202 -0.71289 D27 -2.83315 0.00000 0.00000 0.00192 0.00192 -2.83123 D28 -0.71849 0.00001 0.00000 0.00207 0.00207 -0.71642 D29 1.31619 0.00001 0.00000 0.00202 0.00202 1.31821 D30 1.09431 0.00001 0.00000 -0.00022 -0.00022 1.09410 D31 -3.05723 0.00001 0.00000 -0.00022 -0.00022 -3.05746 D32 -1.02094 0.00001 0.00000 -0.00023 -0.00023 -1.02116 D33 -1.02145 0.00000 0.00000 -0.00042 -0.00042 -1.02187 D34 1.11019 0.00000 0.00000 -0.00043 -0.00043 1.10976 D35 -3.13670 0.00000 0.00000 -0.00043 -0.00043 -3.13713 D36 -3.05757 0.00000 0.00000 -0.00036 -0.00036 -3.05793 D37 -0.92593 0.00000 0.00000 -0.00037 -0.00037 -0.92630 D38 1.11037 0.00000 0.00000 -0.00037 -0.00037 1.11000 D39 -0.73082 0.00001 0.00000 -0.00139 -0.00139 -0.73221 D40 -2.86182 0.00002 0.00000 -0.00138 -0.00138 -2.86321 D41 1.40210 0.00001 0.00000 -0.00147 -0.00147 1.40063 D42 -2.86503 0.00000 0.00000 -0.00137 -0.00137 -2.86640 D43 1.28715 0.00000 0.00000 -0.00137 -0.00137 1.28578 D44 -0.73212 0.00000 0.00000 -0.00145 -0.00145 -0.73357 D45 1.38327 0.00000 0.00000 -0.00137 -0.00137 1.38190 D46 -0.74773 0.00001 0.00000 -0.00137 -0.00137 -0.74910 D47 -2.76700 0.00000 0.00000 -0.00145 -0.00145 -2.76845 D48 -1.62055 0.00002 0.00000 0.00168 0.00168 -1.61887 D49 0.47044 0.00001 0.00000 0.00167 0.00167 0.47211 D50 2.58954 0.00001 0.00000 0.00187 0.00187 2.59141 D51 1.05299 0.00002 0.00000 0.00122 0.00122 1.05421 D52 -3.13921 0.00001 0.00000 0.00121 0.00121 -3.13800 D53 -1.02010 0.00001 0.00000 0.00140 0.00140 -1.01870 D54 1.47717 0.00001 0.00000 -0.00018 -0.00018 1.47699 D55 -2.28692 0.00002 0.00000 0.00030 0.00030 -2.28662 D56 -1.31678 0.00000 0.00000 0.00020 0.00020 -1.31658 D57 1.20231 0.00001 0.00000 0.00068 0.00068 1.20299 D58 -0.79740 0.00000 0.00000 -0.00240 -0.00240 -0.79980 D59 1.32827 -0.00001 0.00000 -0.00286 -0.00286 1.32541 D60 -2.93887 -0.00001 0.00000 -0.00265 -0.00265 -2.94152 D61 -2.92310 0.00000 0.00000 -0.00244 -0.00244 -2.92553 D62 -0.79742 0.00000 0.00000 -0.00290 -0.00290 -0.80032 D63 1.21862 0.00000 0.00000 -0.00268 -0.00268 1.21594 D64 1.29580 0.00000 0.00000 -0.00260 -0.00260 1.29320 D65 -2.86171 0.00000 0.00000 -0.00306 -0.00306 -2.86477 D66 -0.84567 0.00000 0.00000 -0.00284 -0.00284 -0.84851 D67 0.81344 0.00000 0.00000 0.00248 0.00248 0.81592 D68 2.94522 0.00000 0.00000 0.00273 0.00272 2.94794 D69 -1.31412 0.00001 0.00000 0.00289 0.00289 -1.31123 D70 -1.30574 0.00001 0.00000 0.00296 0.00296 -1.30278 D71 0.82603 0.00001 0.00000 0.00320 0.00320 0.82923 D72 2.84988 0.00001 0.00000 0.00337 0.00337 2.85325 D73 2.95179 0.00001 0.00000 0.00271 0.00271 2.95450 D74 -1.19962 0.00001 0.00000 0.00295 0.00295 -1.19667 D75 0.82422 0.00001 0.00000 0.00312 0.00312 0.82734 D76 -0.88206 0.00000 0.00000 -0.00108 -0.00108 -0.88314 D77 1.22859 0.00000 0.00000 -0.00112 -0.00112 1.22747 D78 -2.99737 0.00000 0.00000 -0.00101 -0.00101 -2.99838 D79 -3.01780 0.00000 0.00000 -0.00133 -0.00133 -3.01913 D80 -0.90715 0.00000 0.00000 -0.00136 -0.00136 -0.90852 D81 1.15008 0.00000 0.00000 -0.00126 -0.00126 1.14882 D82 1.25053 0.00000 0.00000 -0.00146 -0.00146 1.24907 D83 -2.92201 0.00000 0.00000 -0.00150 -0.00150 -2.92350 D84 -0.86477 0.00000 0.00000 -0.00139 -0.00139 -0.86616 D85 1.08941 0.00001 0.00000 -0.00011 -0.00011 1.08930 D86 -1.45793 0.00000 0.00000 -0.00068 -0.00068 -1.45861 D87 -0.98271 0.00000 0.00000 -0.00020 -0.00020 -0.98291 D88 2.75313 -0.00001 0.00000 -0.00077 -0.00077 2.75236 D89 -3.10871 0.00000 0.00000 -0.00020 -0.00020 -3.10891 D90 0.62713 -0.00001 0.00000 -0.00077 -0.00077 0.62636 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008651 0.001800 NO RMS Displacement 0.001696 0.001200 NO Predicted change in Energy=-4.723192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072081 -0.931160 0.899645 2 6 0 -0.629845 0.351288 0.542852 3 6 0 -1.436430 1.314354 -0.265498 4 6 0 -2.791778 0.712513 -0.674062 5 6 0 -2.640693 -0.763067 -1.073294 6 6 0 -2.149356 -1.610505 0.113323 7 1 0 -3.505790 0.797214 0.167679 8 1 0 -3.602672 -1.157996 -1.445898 9 1 0 -1.775351 -2.588953 -0.252868 10 6 0 0.706601 0.473743 0.921142 11 6 0 1.724809 1.536032 0.756924 12 6 0 2.451766 1.135948 -0.569004 13 6 0 2.830748 -0.360109 -0.682100 14 6 0 1.689959 -1.359131 -0.294503 15 6 0 1.235986 -0.855294 1.037218 16 1 0 1.295422 2.547799 0.673522 17 1 0 1.791699 1.401314 -1.416408 18 1 0 3.149648 -0.573632 -1.717331 19 1 0 0.894114 -1.338645 -1.061086 20 1 0 -3.003113 -1.847083 0.782470 21 1 0 -1.923024 -0.847106 -1.912009 22 1 0 -3.225709 1.291590 -1.508632 23 1 0 -0.863779 1.607564 -1.169277 24 1 0 2.074475 -2.390825 -0.258303 25 1 0 3.705214 -0.559510 -0.035071 26 1 0 3.364026 1.748750 -0.672916 27 1 0 2.442315 1.556278 1.597935 28 1 0 -1.590856 2.247719 0.312036 29 1 0 1.793858 -1.169094 1.906539 30 1 0 -0.818085 -1.406970 1.842347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402693 0.000000 3 C 2.555903 1.493822 0.000000 4 C 2.852292 2.507053 1.538214 0.000000 5 C 2.526121 2.810200 2.533468 1.536082 0.000000 6 C 1.496775 2.518341 3.034233 2.535566 1.538708 7 H 3.073433 2.934393 2.176540 1.107031 2.173220 8 H 3.457878 3.882108 3.492630 2.179928 1.104630 9 H 2.138026 3.254286 3.918015 3.479972 2.180774 10 C 2.266699 1.394341 2.589851 3.852316 4.088013 11 C 3.732291 2.644588 3.329853 4.808894 5.262429 12 C 4.341355 3.368715 3.904102 5.261662 5.458361 13 C 4.249716 3.739291 4.602846 5.723930 5.500189 14 C 3.039410 3.001365 4.113718 4.951943 4.440310 15 C 2.313407 2.276305 3.680523 4.648588 4.414907 16 H 4.214186 2.923763 3.141045 4.678617 5.431961 17 H 4.359561 3.287116 3.428261 4.694016 4.944529 18 H 4.979898 4.499830 5.167632 6.167910 5.829127 19 H 2.806498 2.784051 3.619779 4.235898 3.581382 20 H 2.140450 3.243863 3.680681 2.952571 2.179518 21 H 2.938804 3.022383 2.760377 2.172477 1.107048 22 H 3.921546 3.439659 2.178857 1.104596 2.180224 23 H 3.281607 2.136431 1.109377 2.182552 2.964208 24 H 3.656813 3.933749 5.104396 5.786534 5.054366 25 H 4.882046 4.467247 5.477315 6.651109 6.433497 26 H 5.416079 4.402500 4.837259 6.242412 6.521210 27 H 4.361873 3.464588 4.309939 5.767983 6.192882 28 H 3.274092 2.138520 1.108405 2.184367 3.476511 29 H 3.046975 3.169471 4.617361 5.588202 5.358125 30 H 1.086093 2.194447 3.497281 3.836664 3.498211 6 7 8 9 10 6 C 0.000000 7 H 2.764051 0.000000 8 H 2.179005 2.536901 0.000000 9 H 1.109656 3.825887 2.609609 0.000000 10 C 3.626727 4.291454 5.180279 4.113210 0.000000 11 C 5.032303 5.315283 6.363354 5.503300 1.480599 12 C 5.401750 6.012481 6.533555 5.642992 2.388442 13 C 5.195924 6.497172 6.527550 5.134992 2.788852 14 C 3.869089 5.644400 5.420157 3.677305 2.409194 15 C 3.589494 5.096206 5.447027 3.706487 1.435291 16 H 5.428795 5.135374 6.497399 6.055913 2.170193 17 H 5.190669 5.562164 5.970777 5.477217 2.738972 18 H 5.701390 7.051762 6.782992 5.519220 3.745266 19 H 3.273508 5.042907 4.516835 3.056556 2.692422 20 H 1.110237 2.760970 2.408306 1.769094 4.378063 21 H 2.176229 3.087724 1.770630 2.410101 4.084889 22 H 3.494485 1.769992 2.479215 4.328867 4.694223 23 H 3.695097 3.069909 3.902100 4.391074 2.849824 24 H 4.311352 6.440840 5.929608 3.854925 3.386432 25 H 5.950009 7.340327 7.466848 5.848306 3.312648 26 H 6.503857 6.986158 7.588252 6.738347 3.350907 27 H 5.772004 6.164557 7.292055 6.196541 2.154677 28 H 3.903499 2.406612 4.328583 4.873044 2.965857 29 H 4.354240 5.914074 6.353070 4.406620 2.202736 30 H 2.191629 3.858329 4.316072 2.589087 2.590438 11 12 13 14 15 11 C 0.000000 12 C 1.564167 0.000000 13 C 2.624736 1.547451 0.000000 14 C 3.080371 2.623190 1.565144 0.000000 15 C 2.456817 2.832511 2.396774 1.494465 0.000000 16 H 1.102272 2.207787 3.556805 4.044359 3.422988 17 H 2.178530 1.106436 2.172888 2.981456 3.379552 18 H 3.550040 2.174479 1.104081 2.184523 3.365855 19 H 3.501282 2.965137 2.202661 1.105187 2.180225 20 H 5.813722 6.362441 6.195965 4.839719 4.361020 21 H 5.109720 4.987480 4.934389 3.991508 4.321730 22 H 5.449782 5.756808 6.331819 5.715262 5.567511 23 H 3.227407 3.402291 4.214096 4.010996 3.917052 24 H 4.071014 3.560480 2.208022 1.101615 2.176992 25 H 2.990076 2.175039 1.105938 2.183565 2.708207 26 H 2.185572 1.103876 2.175260 3.550300 3.772819 27 H 1.105678 2.207349 3.003660 3.556258 2.754144 28 H 3.420242 4.284280 5.228733 4.913349 4.259766 29 H 2.940083 3.445922 2.903557 2.211673 1.079542 30 H 4.038034 4.793013 4.558808 3.295255 2.274156 16 17 18 19 20 16 H 0.000000 17 H 2.434856 0.000000 18 H 4.347144 2.415572 0.000000 19 H 4.274852 2.905045 2.470493 0.000000 20 H 6.148517 6.194946 6.762185 4.341150 0.000000 21 H 5.344974 4.370375 5.083767 2.983613 3.070303 22 H 5.174986 5.019455 6.645884 4.908296 3.892295 23 H 2.990334 2.674916 4.600606 3.432498 4.507843 24 H 5.085787 3.975108 2.566506 1.773357 5.211598 25 H 3.995569 3.068299 1.771681 3.092255 6.879525 26 H 2.594320 1.773614 2.555429 3.972801 7.455778 27 H 1.775674 3.087649 4.003477 4.224677 6.473061 28 H 2.924264 3.891734 5.877986 4.574116 4.356969 29 H 3.947665 4.201068 3.914738 3.105654 4.973342 30 H 4.633926 5.031592 5.395245 3.371382 2.468073 21 22 23 24 25 21 H 0.000000 22 H 2.536478 0.000000 23 H 2.774718 2.407014 0.000000 24 H 4.593235 6.573846 5.044832 0.000000 25 H 5.939922 7.323636 5.182502 2.462287 0.000000 26 H 6.018864 6.658230 4.259184 4.355563 2.418950 27 H 6.095256 6.468949 4.311652 4.377276 2.956041 28 H 3.825527 2.627120 1.769950 5.939362 6.004113 29 H 5.338558 6.550909 4.922754 2.501582 2.791903 30 H 3.953420 4.930308 4.261383 3.707776 4.970224 26 27 28 29 30 26 H 0.000000 27 H 2.458325 0.000000 28 H 5.076412 4.289300 0.000000 29 H 4.199146 2.818401 5.066886 0.000000 30 H 5.811642 4.412571 4.036804 2.623538 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097991 -0.843946 -0.917540 2 6 0 0.534801 0.405363 -0.618223 3 6 0 1.279677 1.515360 0.048539 4 6 0 2.723478 1.104801 0.384669 5 6 0 2.778519 -0.341130 0.900230 6 6 0 2.303845 -1.331870 -0.177147 7 1 0 3.357578 1.200650 -0.517687 8 1 0 3.805628 -0.593903 1.218601 9 1 0 2.076794 -2.313203 0.288439 10 6 0 -0.831226 0.345743 -0.891361 11 6 0 -1.953005 1.296661 -0.719488 12 6 0 -2.526407 0.926296 0.687871 13 6 0 -2.715953 -0.588740 0.939552 14 6 0 -1.496973 -1.481346 0.530871 15 6 0 -1.206590 -1.039379 -0.866902 16 1 0 -1.641501 2.353687 -0.745245 17 1 0 -1.841023 1.332028 1.455875 18 1 0 -2.929126 -0.752064 2.010475 19 1 0 -0.654169 -1.309425 1.224817 20 1 0 3.127263 -1.524491 -0.896526 21 1 0 2.140494 -0.436981 1.799836 22 1 0 3.146827 1.794759 1.136245 23 1 0 0.745400 1.814694 0.973560 24 1 0 -1.758164 -2.549234 0.601227 25 1 0 -3.606480 -0.936986 0.383869 26 1 0 -3.494527 1.439082 0.823286 27 1 0 -2.728624 1.167846 -1.496884 28 1 0 1.278876 2.410221 -0.605514 29 1 0 -1.786684 -1.483371 -1.661744 30 1 0 0.832496 -1.420184 -1.799051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7133030 0.6686788 0.5901938 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2588657705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 -0.000006 0.000010 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880360325198E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000091 -0.000002531 0.000002185 2 6 0.000049930 0.000003826 0.000018194 3 6 -0.000011382 -0.000005451 -0.000003697 4 6 -0.000004631 -0.000006458 -0.000012053 5 6 0.000007151 0.000002299 0.000007738 6 6 0.000006549 -0.000003176 0.000005982 7 1 0.000000499 0.000001192 0.000001460 8 1 0.000001225 0.000000288 -0.000000127 9 1 -0.000005195 0.000003277 -0.000003850 10 6 -0.000021472 0.000077034 -0.000008812 11 6 0.000000485 0.000012933 -0.000004267 12 6 0.000002476 -0.000001846 0.000005027 13 6 -0.000003030 -0.000000795 -0.000001419 14 6 0.000004401 -0.000000983 -0.000005344 15 6 0.000000588 -0.000075649 -0.000002988 16 1 -0.000000500 -0.000000535 -0.000000428 17 1 0.000000023 0.000000570 0.000000796 18 1 -0.000000270 0.000001619 0.000000170 19 1 0.000003788 -0.000002225 -0.000001329 20 1 0.000004166 -0.000001079 0.000003531 21 1 0.000000211 0.000001917 0.000003897 22 1 -0.000003398 -0.000001985 0.000000189 23 1 0.000000493 0.000003425 -0.000000095 24 1 0.000000406 0.000000448 0.000001349 25 1 -0.000001524 -0.000000643 0.000000000 26 1 0.000000406 -0.000001619 -0.000000376 27 1 0.000000997 0.000001475 -0.000000150 28 1 -0.000002408 -0.000002058 0.000002323 29 1 -0.000008042 0.000001249 -0.000002582 30 1 -0.000021852 -0.000004518 -0.000005323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077034 RMS 0.000013625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061750 RMS 0.000007804 Search for a saddle point. Step number 35 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01774 0.00100 0.00179 0.00303 0.00634 Eigenvalues --- 0.00861 0.01063 0.01413 0.01520 0.01968 Eigenvalues --- 0.02272 0.02867 0.02986 0.03051 0.03070 Eigenvalues --- 0.03125 0.03138 0.03329 0.03372 0.03395 Eigenvalues --- 0.03448 0.03748 0.03990 0.04463 0.04501 Eigenvalues --- 0.04726 0.05840 0.05899 0.06124 0.06656 Eigenvalues --- 0.06679 0.06770 0.06860 0.07121 0.07180 Eigenvalues --- 0.07272 0.07316 0.07576 0.07611 0.07917 Eigenvalues --- 0.08939 0.09032 0.09523 0.09552 0.09816 Eigenvalues --- 0.12233 0.12329 0.13338 0.14241 0.15416 Eigenvalues --- 0.16167 0.16526 0.23895 0.24395 0.24454 Eigenvalues --- 0.24543 0.25087 0.25237 0.25324 0.25404 Eigenvalues --- 0.25415 0.25434 0.25439 0.25466 0.25564 Eigenvalues --- 0.26169 0.26198 0.26869 0.27153 0.27447 Eigenvalues --- 0.27804 0.30359 0.31402 0.34439 0.34678 Eigenvalues --- 0.34859 0.35615 0.36365 0.38199 0.41361 Eigenvalues --- 0.43733 0.44011 0.48499 0.73828 Eigenvectors required to have negative eigenvalues: D4 D3 D8 D10 D54 1 0.39104 0.29336 -0.26233 -0.19771 0.19737 D9 D56 D14 D78 D77 1 -0.19486 0.17399 -0.16991 -0.16622 -0.15616 RFO step: Lambda0=5.403291104D-08 Lambda=-7.41431907D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042051 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65070 0.00002 0.00000 -0.00011 -0.00011 2.65059 R2 2.82849 -0.00001 0.00000 -0.00002 -0.00002 2.82847 R3 2.05242 -0.00001 0.00000 -0.00003 -0.00003 2.05239 R4 2.82292 0.00001 0.00000 0.00009 0.00009 2.82301 R5 2.63492 -0.00002 0.00000 0.00007 0.00007 2.63499 R6 2.90680 0.00001 0.00000 0.00002 0.00002 2.90683 R7 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09640 R8 2.09458 0.00000 0.00000 0.00002 0.00002 2.09460 R9 2.90277 -0.00001 0.00000 -0.00004 -0.00004 2.90273 R10 2.09199 0.00000 0.00000 0.00002 0.00002 2.09200 R11 2.08738 0.00000 0.00000 -0.00001 -0.00001 2.08738 R12 2.90774 -0.00001 0.00000 -0.00005 -0.00005 2.90769 R13 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 R14 2.09202 0.00000 0.00000 0.00000 0.00000 2.09201 R15 2.09695 0.00000 0.00000 -0.00001 -0.00001 2.09693 R16 2.09804 0.00000 0.00000 -0.00001 -0.00001 2.09804 R17 2.79793 0.00000 0.00000 0.00000 0.00000 2.79793 R18 2.71231 0.00006 0.00000 0.00008 0.00008 2.71239 R19 2.95585 0.00000 0.00000 0.00001 0.00001 2.95586 R20 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 R21 2.08943 0.00000 0.00000 -0.00001 -0.00001 2.08942 R22 2.92426 0.00001 0.00000 0.00000 0.00000 2.92426 R23 2.09086 0.00000 0.00000 0.00001 0.00001 2.09087 R24 2.08602 0.00000 0.00000 0.00000 0.00000 2.08602 R25 2.95769 0.00000 0.00000 0.00002 0.00002 2.95772 R26 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 R27 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 R28 2.82413 0.00000 0.00000 -0.00002 -0.00002 2.82411 R29 2.08850 0.00000 0.00000 -0.00003 -0.00003 2.08847 R30 2.08175 0.00000 0.00000 0.00001 0.00001 2.08177 R31 2.04004 -0.00001 0.00000 -0.00005 -0.00005 2.03999 A1 2.10395 0.00001 0.00000 0.00013 0.00013 2.10408 A2 2.15028 0.00001 0.00000 0.00013 0.00013 2.15041 A3 2.01027 -0.00002 0.00000 -0.00019 -0.00019 2.01008 A4 2.16138 -0.00002 0.00000 -0.00017 -0.00017 2.16121 A5 1.88964 -0.00001 0.00000 0.00025 0.00025 1.88989 A6 2.22398 0.00002 0.00000 -0.00006 -0.00006 2.22392 A7 1.94684 0.00000 0.00000 0.00015 0.00015 1.94699 A8 1.90977 0.00000 0.00000 0.00003 0.00003 1.90980 A9 1.91363 0.00000 0.00000 -0.00013 -0.00013 1.91351 A10 1.91968 0.00000 0.00000 0.00003 0.00003 1.91971 A11 1.92315 0.00000 0.00000 -0.00010 -0.00010 1.92305 A12 1.84818 0.00000 0.00000 0.00001 0.00001 1.84819 A13 1.93715 0.00000 0.00000 0.00001 0.00001 1.93716 A14 1.91390 0.00000 0.00000 -0.00006 -0.00006 1.91383 A15 1.91953 0.00000 0.00000 0.00006 0.00006 1.91958 A16 1.91193 0.00000 0.00000 -0.00001 -0.00001 1.91192 A17 1.92396 0.00000 0.00000 0.00003 0.00003 1.92399 A18 1.85563 0.00000 0.00000 -0.00003 -0.00003 1.85561 A19 1.93910 0.00000 0.00000 -0.00007 -0.00007 1.93902 A20 1.92352 0.00000 0.00000 0.00003 0.00003 1.92355 A21 1.91091 0.00000 0.00000 0.00000 0.00000 1.91090 A22 1.91910 0.00000 0.00000 0.00006 0.00006 1.91916 A23 1.91287 0.00000 0.00000 -0.00003 -0.00003 1.91284 A24 1.85653 0.00000 0.00000 0.00002 0.00002 1.85655 A25 1.96599 0.00000 0.00000 -0.00010 -0.00010 1.96589 A26 1.90815 0.00000 0.00000 0.00007 0.00007 1.90821 A27 1.91086 0.00000 0.00000 -0.00001 -0.00001 1.91086 A28 1.91639 0.00000 0.00000 -0.00005 -0.00005 1.91634 A29 1.91410 0.00000 0.00000 0.00011 0.00011 1.91421 A30 1.84438 0.00000 0.00000 0.00000 0.00000 1.84438 A31 2.33514 0.00003 0.00000 -0.00004 -0.00004 2.33510 A32 1.86935 -0.00004 0.00000 0.00000 0.00000 1.86936 A33 2.00389 0.00001 0.00000 0.00002 0.00002 2.00391 A34 1.80300 -0.00001 0.00000 -0.00008 -0.00008 1.80291 A35 1.98129 0.00000 0.00000 0.00001 0.00001 1.98130 A36 1.95524 0.00000 0.00000 0.00004 0.00004 1.95528 A37 1.93017 0.00000 0.00000 0.00001 0.00001 1.93018 A38 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A39 1.86872 0.00000 0.00000 0.00002 0.00002 1.86874 A40 2.00762 0.00001 0.00000 0.00008 0.00008 2.00770 A41 1.88665 0.00000 0.00000 -0.00005 -0.00005 1.88660 A42 1.89852 0.00000 0.00000 0.00001 0.00001 1.89853 A43 1.89864 0.00000 0.00000 -0.00002 -0.00002 1.89862 A44 1.90437 0.00000 0.00000 -0.00003 -0.00003 1.90434 A45 1.86270 0.00000 0.00000 0.00000 0.00000 1.86270 A46 2.00478 0.00001 0.00000 0.00011 0.00011 2.00489 A47 1.90312 0.00000 0.00000 -0.00005 -0.00005 1.90306 A48 1.90202 0.00000 0.00000 -0.00001 -0.00001 1.90201 A49 1.89577 0.00000 0.00000 0.00000 0.00000 1.89577 A50 1.89268 0.00000 0.00000 -0.00006 -0.00006 1.89261 A51 1.86013 0.00000 0.00000 0.00000 0.00000 1.86013 A52 1.79968 0.00000 0.00000 -0.00002 -0.00002 1.79966 A53 1.91905 0.00000 0.00000 0.00004 0.00004 1.91909 A54 1.92998 0.00000 0.00000 -0.00007 -0.00007 1.92991 A55 1.97479 0.00001 0.00000 0.00012 0.00012 1.97491 A56 1.97413 0.00000 0.00000 -0.00007 -0.00007 1.97405 A57 1.86659 0.00000 0.00000 0.00000 0.00000 1.86660 A58 1.93067 -0.00001 0.00000 0.00004 0.00004 1.93070 A59 2.12338 0.00000 0.00000 -0.00003 -0.00003 2.12335 A60 2.05172 0.00000 0.00000 0.00004 0.00004 2.05176 D1 0.38377 0.00000 0.00000 -0.00004 -0.00004 0.38374 D2 -2.62955 0.00000 0.00000 -0.00022 -0.00022 -2.62976 D3 -2.54122 0.00001 0.00000 -0.00040 -0.00040 -2.54162 D4 0.72864 0.00001 0.00000 -0.00058 -0.00058 0.72806 D5 0.01865 0.00000 0.00000 0.00062 0.00062 0.01928 D6 2.15430 0.00000 0.00000 0.00053 0.00053 2.15484 D7 -2.11600 0.00000 0.00000 0.00056 0.00056 -2.11544 D8 2.96021 0.00000 0.00000 0.00099 0.00099 2.96121 D9 -1.18733 0.00000 0.00000 0.00090 0.00090 -1.18642 D10 0.82555 0.00000 0.00000 0.00093 0.00093 0.82648 D11 -0.01833 0.00000 0.00000 -0.00056 -0.00056 -0.01889 D12 -2.14646 0.00000 0.00000 -0.00072 -0.00072 -2.14717 D13 2.11684 0.00000 0.00000 -0.00067 -0.00067 2.11617 D14 2.96970 0.00000 0.00000 -0.00033 -0.00033 2.96937 D15 0.84157 0.00000 0.00000 -0.00048 -0.00048 0.84109 D16 -1.17832 0.00000 0.00000 -0.00044 -0.00044 -1.17875 D17 3.07768 0.00000 0.00000 0.00019 0.00019 3.07787 D18 0.37930 0.00000 0.00000 0.00022 0.00022 0.37952 D19 0.07029 0.00000 0.00000 0.00001 0.00001 0.07029 D20 -2.62810 0.00001 0.00000 0.00004 0.00004 -2.62806 D21 -0.70154 0.00000 0.00000 0.00055 0.00055 -0.70100 D22 1.41327 0.00000 0.00000 0.00050 0.00050 1.41377 D23 -2.83528 0.00000 0.00000 0.00047 0.00047 -2.83482 D24 1.42085 0.00000 0.00000 0.00070 0.00070 1.42155 D25 -2.74753 0.00000 0.00000 0.00066 0.00066 -2.74687 D26 -0.71289 0.00000 0.00000 0.00062 0.00062 -0.71227 D27 -2.83123 0.00000 0.00000 0.00067 0.00067 -2.83056 D28 -0.71642 0.00000 0.00000 0.00063 0.00063 -0.71580 D29 1.31821 0.00000 0.00000 0.00059 0.00059 1.31880 D30 1.09410 0.00000 0.00000 0.00002 0.00002 1.09411 D31 -3.05746 0.00000 0.00000 0.00006 0.00006 -3.05740 D32 -1.02116 0.00000 0.00000 0.00010 0.00010 -1.02107 D33 -1.02187 0.00000 0.00000 0.00009 0.00009 -1.02178 D34 1.10976 0.00000 0.00000 0.00014 0.00014 1.10990 D35 -3.13713 0.00000 0.00000 0.00017 0.00017 -3.13696 D36 -3.05793 0.00000 0.00000 0.00011 0.00011 -3.05782 D37 -0.92630 0.00000 0.00000 0.00016 0.00016 -0.92614 D38 1.11000 0.00000 0.00000 0.00019 0.00019 1.11019 D39 -0.73221 0.00000 0.00000 -0.00064 -0.00064 -0.73285 D40 -2.86321 0.00000 0.00000 -0.00062 -0.00062 -2.86382 D41 1.40063 0.00000 0.00000 -0.00064 -0.00064 1.39998 D42 -2.86640 0.00000 0.00000 -0.00067 -0.00067 -2.86707 D43 1.28578 0.00000 0.00000 -0.00065 -0.00065 1.28514 D44 -0.73357 0.00000 0.00000 -0.00067 -0.00067 -0.73424 D45 1.38190 0.00000 0.00000 -0.00071 -0.00071 1.38119 D46 -0.74910 0.00000 0.00000 -0.00068 -0.00068 -0.74978 D47 -2.76845 0.00000 0.00000 -0.00071 -0.00071 -2.76916 D48 -1.61887 0.00000 0.00000 0.00008 0.00008 -1.61879 D49 0.47211 0.00000 0.00000 0.00004 0.00004 0.47215 D50 2.59141 0.00001 0.00000 0.00011 0.00011 2.59152 D51 1.05421 -0.00001 0.00000 0.00004 0.00004 1.05425 D52 -3.13800 -0.00001 0.00000 0.00001 0.00001 -3.13799 D53 -1.01870 -0.00001 0.00000 0.00007 0.00007 -1.01863 D54 1.47699 0.00001 0.00000 -0.00014 -0.00014 1.47684 D55 -2.28662 0.00001 0.00000 -0.00005 -0.00005 -2.28668 D56 -1.31658 0.00001 0.00000 -0.00010 -0.00010 -1.31668 D57 1.20299 0.00000 0.00000 -0.00001 -0.00001 1.20298 D58 -0.79980 0.00000 0.00000 0.00010 0.00010 -0.79971 D59 1.32541 0.00000 0.00000 0.00009 0.00009 1.32550 D60 -2.94152 0.00000 0.00000 0.00007 0.00007 -2.94145 D61 -2.92553 0.00000 0.00000 0.00013 0.00013 -2.92540 D62 -0.80032 0.00000 0.00000 0.00013 0.00013 -0.80020 D63 1.21594 0.00000 0.00000 0.00010 0.00010 1.21604 D64 1.29320 0.00000 0.00000 0.00010 0.00010 1.29330 D65 -2.86477 0.00000 0.00000 0.00009 0.00009 -2.86468 D66 -0.84851 0.00000 0.00000 0.00007 0.00007 -0.84844 D67 0.81592 0.00000 0.00000 -0.00021 -0.00021 0.81572 D68 2.94794 0.00000 0.00000 -0.00017 -0.00017 2.94777 D69 -1.31123 0.00000 0.00000 -0.00020 -0.00020 -1.31143 D70 -1.30278 0.00000 0.00000 -0.00019 -0.00019 -1.30297 D71 0.82923 0.00000 0.00000 -0.00015 -0.00015 0.82909 D72 2.85325 0.00000 0.00000 -0.00018 -0.00018 2.85307 D73 2.95450 0.00000 0.00000 -0.00016 -0.00016 2.95434 D74 -1.19667 0.00000 0.00000 -0.00011 -0.00011 -1.19678 D75 0.82734 0.00000 0.00000 -0.00014 -0.00014 0.82720 D76 -0.88314 0.00000 0.00000 0.00024 0.00024 -0.88290 D77 1.22747 0.00000 0.00000 0.00039 0.00039 1.22786 D78 -2.99838 0.00000 0.00000 0.00038 0.00038 -2.99800 D79 -3.01913 0.00000 0.00000 0.00023 0.00023 -3.01889 D80 -0.90852 0.00000 0.00000 0.00038 0.00038 -0.90813 D81 1.14882 0.00000 0.00000 0.00036 0.00036 1.14919 D82 1.24907 0.00000 0.00000 0.00026 0.00026 1.24933 D83 -2.92350 0.00000 0.00000 0.00041 0.00041 -2.92309 D84 -0.86616 0.00000 0.00000 0.00039 0.00039 -0.86577 D85 1.08930 -0.00001 0.00000 -0.00013 -0.00013 1.08917 D86 -1.45861 0.00000 0.00000 -0.00019 -0.00019 -1.45881 D87 -0.98291 -0.00001 0.00000 -0.00022 -0.00022 -0.98314 D88 2.75236 0.00000 0.00000 -0.00029 -0.00029 2.75207 D89 -3.10891 -0.00001 0.00000 -0.00026 -0.00026 -3.10917 D90 0.62636 0.00000 0.00000 -0.00032 -0.00032 0.62604 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001755 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-1.005480D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4027 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4968 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4938 -DE/DX = 0.0 ! ! R5 R(2,10) 1.3943 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5382 -DE/DX = 0.0 ! ! R7 R(3,23) 1.1094 -DE/DX = 0.0 ! ! R8 R(3,28) 1.1084 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5361 -DE/DX = 0.0 ! ! R10 R(4,7) 1.107 -DE/DX = 0.0 ! ! R11 R(4,22) 1.1046 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5387 -DE/DX = 0.0 ! ! R13 R(5,8) 1.1046 -DE/DX = 0.0 ! ! R14 R(5,21) 1.107 -DE/DX = 0.0 ! ! R15 R(6,9) 1.1097 -DE/DX = 0.0 ! ! R16 R(6,20) 1.1102 -DE/DX = 0.0 ! ! R17 R(10,11) 1.4806 -DE/DX = 0.0 ! ! R18 R(10,15) 1.4353 -DE/DX = 0.0001 ! ! R19 R(11,12) 1.5642 -DE/DX = 0.0 ! ! R20 R(11,16) 1.1023 -DE/DX = 0.0 ! ! R21 R(11,27) 1.1057 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5475 -DE/DX = 0.0 ! ! R23 R(12,17) 1.1064 -DE/DX = 0.0 ! ! R24 R(12,26) 1.1039 -DE/DX = 0.0 ! ! R25 R(13,14) 1.5651 -DE/DX = 0.0 ! ! R26 R(13,18) 1.1041 -DE/DX = 0.0 ! ! R27 R(13,25) 1.1059 -DE/DX = 0.0 ! ! R28 R(14,15) 1.4945 -DE/DX = 0.0 ! ! R29 R(14,19) 1.1052 -DE/DX = 0.0 ! ! R30 R(14,24) 1.1016 -DE/DX = 0.0 ! ! R31 R(15,29) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5474 -DE/DX = 0.0 ! ! A2 A(2,1,30) 123.2017 -DE/DX = 0.0 ! ! A3 A(6,1,30) 115.1801 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.8378 -DE/DX = 0.0 ! ! A5 A(1,2,10) 108.2685 -DE/DX = 0.0 ! ! A6 A(3,2,10) 127.4248 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5455 -DE/DX = 0.0 ! ! A8 A(2,3,23) 109.4219 -DE/DX = 0.0 ! ! A9 A(2,3,28) 109.6431 -DE/DX = 0.0 ! ! A10 A(4,3,23) 109.9897 -DE/DX = 0.0 ! ! A11 A(4,3,28) 110.1884 -DE/DX = 0.0 ! ! A12 A(23,3,28) 105.8928 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.9908 -DE/DX = 0.0 ! ! A14 A(3,4,7) 109.6582 -DE/DX = 0.0 ! ! A15 A(3,4,22) 109.9807 -DE/DX = 0.0 ! ! A16 A(5,4,7) 109.5455 -DE/DX = 0.0 ! ! A17 A(5,4,22) 110.2346 -DE/DX = 0.0 ! ! A18 A(7,4,22) 106.3198 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.1021 -DE/DX = 0.0 ! ! A20 A(4,5,8) 110.2094 -DE/DX = 0.0 ! ! A21 A(4,5,21) 109.4869 -DE/DX = 0.0 ! ! A22 A(6,5,8) 109.9564 -DE/DX = 0.0 ! ! A23 A(6,5,21) 109.5994 -DE/DX = 0.0 ! ! A24 A(8,5,21) 106.3714 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.643 -DE/DX = 0.0 ! ! A26 A(1,6,9) 109.3288 -DE/DX = 0.0 ! ! A27 A(1,6,20) 109.4843 -DE/DX = 0.0 ! ! A28 A(5,6,9) 109.8012 -DE/DX = 0.0 ! ! A29 A(5,6,20) 109.6699 -DE/DX = 0.0 ! ! A30 A(9,6,20) 105.6754 -DE/DX = 0.0 ! ! A31 A(2,10,11) 133.7938 -DE/DX = 0.0 ! ! A32 A(2,10,15) 107.106 -DE/DX = 0.0 ! ! A33 A(11,10,15) 114.8144 -DE/DX = 0.0 ! ! A34 A(10,11,12) 103.304 -DE/DX = 0.0 ! ! A35 A(10,11,16) 113.5196 -DE/DX = 0.0 ! ! A36 A(10,11,27) 112.0269 -DE/DX = 0.0 ! ! A37 A(12,11,16) 110.5904 -DE/DX = 0.0 ! ! A38 A(12,11,27) 110.357 -DE/DX = 0.0 ! ! A39 A(16,11,27) 107.0696 -DE/DX = 0.0 ! ! A40 A(11,12,13) 115.028 -DE/DX = 0.0 ! ! A41 A(11,12,17) 108.0971 -DE/DX = 0.0 ! ! A42 A(11,12,26) 108.777 -DE/DX = 0.0 ! ! A43 A(13,12,17) 108.784 -DE/DX = 0.0 ! ! A44 A(13,12,26) 109.1125 -DE/DX = 0.0 ! ! A45 A(17,12,26) 106.7249 -DE/DX = 0.0 ! ! A46 A(12,13,14) 114.8655 -DE/DX = 0.0 ! ! A47 A(12,13,18) 109.0405 -DE/DX = 0.0 ! ! A48 A(12,13,25) 108.9778 -DE/DX = 0.0 ! ! A49 A(14,13,18) 108.6196 -DE/DX = 0.0 ! ! A50 A(14,13,25) 108.4425 -DE/DX = 0.0 ! ! A51 A(18,13,25) 106.5776 -DE/DX = 0.0 ! ! A52 A(13,14,15) 103.1142 -DE/DX = 0.0 ! ! A53 A(13,14,19) 109.9535 -DE/DX = 0.0 ! ! A54 A(13,14,24) 110.5795 -DE/DX = 0.0 ! ! A55 A(15,14,19) 113.1472 -DE/DX = 0.0 ! ! A56 A(15,14,24) 113.1092 -DE/DX = 0.0 ! ! A57 A(19,14,24) 106.9479 -DE/DX = 0.0 ! ! A58 A(10,15,14) 110.619 -DE/DX = 0.0 ! ! A59 A(10,15,29) 121.6605 -DE/DX = 0.0 ! ! A60 A(14,15,29) 117.555 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 21.9887 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) -150.6619 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -145.6014 -DE/DX = 0.0 ! ! D4 D(30,1,2,10) 41.7481 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.0688 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 123.4324 -DE/DX = 0.0 ! ! D7 D(2,1,6,20) -121.2381 -DE/DX = 0.0 ! ! D8 D(30,1,6,5) 169.6076 -DE/DX = 0.0 ! ! D9 D(30,1,6,9) -68.0287 -DE/DX = 0.0 ! ! D10 D(30,1,6,20) 47.3007 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -1.0504 -DE/DX = 0.0 ! ! D12 D(1,2,3,23) -122.9829 -DE/DX = 0.0 ! ! D13 D(1,2,3,28) 121.2858 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) 170.1511 -DE/DX = 0.0 ! ! D15 D(10,2,3,23) 48.2186 -DE/DX = 0.0 ! ! D16 D(10,2,3,28) -67.5127 -DE/DX = 0.0 ! ! D17 D(1,2,10,11) 176.3382 -DE/DX = 0.0 ! ! D18 D(1,2,10,15) 21.7323 -DE/DX = 0.0 ! ! D19 D(3,2,10,11) 4.0271 -DE/DX = 0.0 ! ! D20 D(3,2,10,15) -150.5788 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -40.1955 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) 80.9742 -DE/DX = 0.0 ! ! D23 D(2,3,4,22) -162.4498 -DE/DX = 0.0 ! ! D24 D(23,3,4,5) 81.4085 -DE/DX = 0.0 ! ! D25 D(23,3,4,7) -157.4218 -DE/DX = 0.0 ! ! D26 D(23,3,4,22) -40.8457 -DE/DX = 0.0 ! ! D27 D(28,3,4,5) -162.2178 -DE/DX = 0.0 ! ! D28 D(28,3,4,7) -41.048 -DE/DX = 0.0 ! ! D29 D(28,3,4,22) 75.528 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 62.687 -DE/DX = 0.0 ! ! D31 D(3,4,5,8) -175.1793 -DE/DX = 0.0 ! ! D32 D(3,4,5,21) -58.5084 -DE/DX = 0.0 ! ! D33 D(7,4,5,6) -58.5489 -DE/DX = 0.0 ! ! D34 D(7,4,5,8) 63.5847 -DE/DX = 0.0 ! ! D35 D(7,4,5,21) -179.7443 -DE/DX = 0.0 ! ! D36 D(22,4,5,6) -175.2065 -DE/DX = 0.0 ! ! D37 D(22,4,5,8) -53.0728 -DE/DX = 0.0 ! ! D38 D(22,4,5,21) 63.5981 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -41.9523 -DE/DX = 0.0 ! ! D40 D(4,5,6,9) -164.0496 -DE/DX = 0.0 ! ! D41 D(4,5,6,20) 80.2501 -DE/DX = 0.0 ! ! D42 D(8,5,6,1) -164.2328 -DE/DX = 0.0 ! ! D43 D(8,5,6,9) 73.6699 -DE/DX = 0.0 ! ! D44 D(8,5,6,20) -42.0304 -DE/DX = 0.0 ! ! D45 D(21,5,6,1) 79.1771 -DE/DX = 0.0 ! ! D46 D(21,5,6,9) -42.9202 -DE/DX = 0.0 ! ! D47 D(21,5,6,20) -158.6205 -DE/DX = 0.0 ! ! D48 D(2,10,11,12) -92.7545 -DE/DX = 0.0 ! ! D49 D(2,10,11,16) 27.0498 -DE/DX = 0.0 ! ! D50 D(2,10,11,27) 148.4769 -DE/DX = 0.0 ! ! D51 D(15,10,11,12) 60.4015 -DE/DX = 0.0 ! ! D52 D(15,10,11,16) -179.7942 -DE/DX = 0.0 ! ! D53 D(15,10,11,27) -58.3671 -DE/DX = 0.0 ! ! D54 D(2,10,15,14) 84.6251 -DE/DX = 0.0 ! ! D55 D(2,10,15,29) -131.0139 -DE/DX = 0.0 ! ! D56 D(11,10,15,14) -75.4346 -DE/DX = 0.0 ! ! D57 D(11,10,15,29) 68.9264 -DE/DX = 0.0 ! ! D58 D(10,11,12,13) -45.8254 -DE/DX = 0.0 ! ! D59 D(10,11,12,17) 75.9403 -DE/DX = 0.0 ! ! D60 D(10,11,12,26) -168.5366 -DE/DX = 0.0 ! ! D61 D(16,11,12,13) -167.6208 -DE/DX = 0.0 ! ! D62 D(16,11,12,17) -45.8551 -DE/DX = 0.0 ! ! D63 D(16,11,12,26) 69.668 -DE/DX = 0.0 ! ! D64 D(27,11,12,13) 74.0949 -DE/DX = 0.0 ! ! D65 D(27,11,12,17) -164.1394 -DE/DX = 0.0 ! ! D66 D(27,11,12,26) -48.6163 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 46.749 -DE/DX = 0.0 ! ! D68 D(11,12,13,18) 168.9046 -DE/DX = 0.0 ! ! D69 D(11,12,13,25) -75.128 -DE/DX = 0.0 ! ! D70 D(17,12,13,14) -74.6441 -DE/DX = 0.0 ! ! D71 D(17,12,13,18) 47.5115 -DE/DX = 0.0 ! ! D72 D(17,12,13,25) 163.479 -DE/DX = 0.0 ! ! D73 D(26,12,13,14) 169.2802 -DE/DX = 0.0 ! ! D74 D(26,12,13,18) -68.5642 -DE/DX = 0.0 ! ! D75 D(26,12,13,25) 47.4033 -DE/DX = 0.0 ! ! D76 D(12,13,14,15) -50.6003 -DE/DX = 0.0 ! ! D77 D(12,13,14,19) 70.3289 -DE/DX = 0.0 ! ! D78 D(12,13,14,24) -171.7943 -DE/DX = 0.0 ! ! D79 D(18,13,14,15) -172.9832 -DE/DX = 0.0 ! ! D80 D(18,13,14,19) -52.0541 -DE/DX = 0.0 ! ! D81 D(18,13,14,24) 65.8228 -DE/DX = 0.0 ! ! D82 D(25,13,14,15) 71.5666 -DE/DX = 0.0 ! ! D83 D(25,13,14,19) -167.5043 -DE/DX = 0.0 ! ! D84 D(25,13,14,24) -49.6274 -DE/DX = 0.0 ! ! D85 D(13,14,15,10) 62.4123 -DE/DX = 0.0 ! ! D86 D(13,14,15,29) -83.5724 -DE/DX = 0.0 ! ! D87 D(19,14,15,10) -56.3169 -DE/DX = 0.0 ! ! D88 D(19,14,15,29) 157.6984 -DE/DX = 0.0 ! ! D89 D(24,14,15,10) -178.1274 -DE/DX = 0.0 ! ! D90 D(24,14,15,29) 35.8879 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072081 -0.931160 0.899645 2 6 0 -0.629845 0.351288 0.542852 3 6 0 -1.436430 1.314354 -0.265498 4 6 0 -2.791778 0.712513 -0.674062 5 6 0 -2.640693 -0.763067 -1.073294 6 6 0 -2.149356 -1.610505 0.113323 7 1 0 -3.505790 0.797214 0.167679 8 1 0 -3.602672 -1.157996 -1.445898 9 1 0 -1.775351 -2.588953 -0.252868 10 6 0 0.706601 0.473743 0.921142 11 6 0 1.724809 1.536032 0.756924 12 6 0 2.451766 1.135948 -0.569004 13 6 0 2.830748 -0.360109 -0.682100 14 6 0 1.689959 -1.359131 -0.294503 15 6 0 1.235986 -0.855294 1.037218 16 1 0 1.295422 2.547799 0.673522 17 1 0 1.791699 1.401314 -1.416408 18 1 0 3.149648 -0.573632 -1.717331 19 1 0 0.894114 -1.338645 -1.061086 20 1 0 -3.003113 -1.847083 0.782470 21 1 0 -1.923024 -0.847106 -1.912009 22 1 0 -3.225709 1.291590 -1.508632 23 1 0 -0.863779 1.607564 -1.169277 24 1 0 2.074475 -2.390825 -0.258303 25 1 0 3.705214 -0.559510 -0.035071 26 1 0 3.364026 1.748750 -0.672916 27 1 0 2.442315 1.556278 1.597935 28 1 0 -1.590856 2.247719 0.312036 29 1 0 1.793858 -1.169094 1.906539 30 1 0 -0.818085 -1.406970 1.842347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402693 0.000000 3 C 2.555903 1.493822 0.000000 4 C 2.852292 2.507053 1.538214 0.000000 5 C 2.526121 2.810200 2.533468 1.536082 0.000000 6 C 1.496775 2.518341 3.034233 2.535566 1.538708 7 H 3.073433 2.934393 2.176540 1.107031 2.173220 8 H 3.457878 3.882108 3.492630 2.179928 1.104630 9 H 2.138026 3.254286 3.918015 3.479972 2.180774 10 C 2.266699 1.394341 2.589851 3.852316 4.088013 11 C 3.732291 2.644588 3.329853 4.808894 5.262429 12 C 4.341355 3.368715 3.904102 5.261662 5.458361 13 C 4.249716 3.739291 4.602846 5.723930 5.500189 14 C 3.039410 3.001365 4.113718 4.951943 4.440310 15 C 2.313407 2.276305 3.680523 4.648588 4.414907 16 H 4.214186 2.923763 3.141045 4.678617 5.431961 17 H 4.359561 3.287116 3.428261 4.694016 4.944529 18 H 4.979898 4.499830 5.167632 6.167910 5.829127 19 H 2.806498 2.784051 3.619779 4.235898 3.581382 20 H 2.140450 3.243863 3.680681 2.952571 2.179518 21 H 2.938804 3.022383 2.760377 2.172477 1.107048 22 H 3.921546 3.439659 2.178857 1.104596 2.180224 23 H 3.281607 2.136431 1.109377 2.182552 2.964208 24 H 3.656813 3.933749 5.104396 5.786534 5.054366 25 H 4.882046 4.467247 5.477315 6.651109 6.433497 26 H 5.416079 4.402500 4.837259 6.242412 6.521210 27 H 4.361873 3.464588 4.309939 5.767983 6.192882 28 H 3.274092 2.138520 1.108405 2.184367 3.476511 29 H 3.046975 3.169471 4.617361 5.588202 5.358125 30 H 1.086093 2.194447 3.497281 3.836664 3.498211 6 7 8 9 10 6 C 0.000000 7 H 2.764051 0.000000 8 H 2.179005 2.536901 0.000000 9 H 1.109656 3.825887 2.609609 0.000000 10 C 3.626727 4.291454 5.180279 4.113210 0.000000 11 C 5.032303 5.315283 6.363354 5.503300 1.480599 12 C 5.401750 6.012481 6.533555 5.642992 2.388442 13 C 5.195924 6.497172 6.527550 5.134992 2.788852 14 C 3.869089 5.644400 5.420157 3.677305 2.409194 15 C 3.589494 5.096206 5.447027 3.706487 1.435291 16 H 5.428795 5.135374 6.497399 6.055913 2.170193 17 H 5.190669 5.562164 5.970777 5.477217 2.738972 18 H 5.701390 7.051762 6.782992 5.519220 3.745266 19 H 3.273508 5.042907 4.516835 3.056556 2.692422 20 H 1.110237 2.760970 2.408306 1.769094 4.378063 21 H 2.176229 3.087724 1.770630 2.410101 4.084889 22 H 3.494485 1.769992 2.479215 4.328867 4.694223 23 H 3.695097 3.069909 3.902100 4.391074 2.849824 24 H 4.311352 6.440840 5.929608 3.854925 3.386432 25 H 5.950009 7.340327 7.466848 5.848306 3.312648 26 H 6.503857 6.986158 7.588252 6.738347 3.350907 27 H 5.772004 6.164557 7.292055 6.196541 2.154677 28 H 3.903499 2.406612 4.328583 4.873044 2.965857 29 H 4.354240 5.914074 6.353070 4.406620 2.202736 30 H 2.191629 3.858329 4.316072 2.589087 2.590438 11 12 13 14 15 11 C 0.000000 12 C 1.564167 0.000000 13 C 2.624736 1.547451 0.000000 14 C 3.080371 2.623190 1.565144 0.000000 15 C 2.456817 2.832511 2.396774 1.494465 0.000000 16 H 1.102272 2.207787 3.556805 4.044359 3.422988 17 H 2.178530 1.106436 2.172888 2.981456 3.379552 18 H 3.550040 2.174479 1.104081 2.184523 3.365855 19 H 3.501282 2.965137 2.202661 1.105187 2.180225 20 H 5.813722 6.362441 6.195965 4.839719 4.361020 21 H 5.109720 4.987480 4.934389 3.991508 4.321730 22 H 5.449782 5.756808 6.331819 5.715262 5.567511 23 H 3.227407 3.402291 4.214096 4.010996 3.917052 24 H 4.071014 3.560480 2.208022 1.101615 2.176992 25 H 2.990076 2.175039 1.105938 2.183565 2.708207 26 H 2.185572 1.103876 2.175260 3.550300 3.772819 27 H 1.105678 2.207349 3.003660 3.556258 2.754144 28 H 3.420242 4.284280 5.228733 4.913349 4.259766 29 H 2.940083 3.445922 2.903557 2.211673 1.079542 30 H 4.038034 4.793013 4.558808 3.295255 2.274156 16 17 18 19 20 16 H 0.000000 17 H 2.434856 0.000000 18 H 4.347144 2.415572 0.000000 19 H 4.274852 2.905045 2.470493 0.000000 20 H 6.148517 6.194946 6.762185 4.341150 0.000000 21 H 5.344974 4.370375 5.083767 2.983613 3.070303 22 H 5.174986 5.019455 6.645884 4.908296 3.892295 23 H 2.990334 2.674916 4.600606 3.432498 4.507843 24 H 5.085787 3.975108 2.566506 1.773357 5.211598 25 H 3.995569 3.068299 1.771681 3.092255 6.879525 26 H 2.594320 1.773614 2.555429 3.972801 7.455778 27 H 1.775674 3.087649 4.003477 4.224677 6.473061 28 H 2.924264 3.891734 5.877986 4.574116 4.356969 29 H 3.947665 4.201068 3.914738 3.105654 4.973342 30 H 4.633926 5.031592 5.395245 3.371382 2.468073 21 22 23 24 25 21 H 0.000000 22 H 2.536478 0.000000 23 H 2.774718 2.407014 0.000000 24 H 4.593235 6.573846 5.044832 0.000000 25 H 5.939922 7.323636 5.182502 2.462287 0.000000 26 H 6.018864 6.658230 4.259184 4.355563 2.418950 27 H 6.095256 6.468949 4.311652 4.377276 2.956041 28 H 3.825527 2.627120 1.769950 5.939362 6.004113 29 H 5.338558 6.550909 4.922754 2.501582 2.791903 30 H 3.953420 4.930308 4.261383 3.707776 4.970224 26 27 28 29 30 26 H 0.000000 27 H 2.458325 0.000000 28 H 5.076412 4.289300 0.000000 29 H 4.199146 2.818401 5.066886 0.000000 30 H 5.811642 4.412571 4.036804 2.623538 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097991 -0.843946 -0.917540 2 6 0 0.534801 0.405363 -0.618223 3 6 0 1.279677 1.515360 0.048539 4 6 0 2.723478 1.104801 0.384669 5 6 0 2.778519 -0.341130 0.900230 6 6 0 2.303845 -1.331870 -0.177147 7 1 0 3.357578 1.200650 -0.517687 8 1 0 3.805628 -0.593903 1.218601 9 1 0 2.076794 -2.313203 0.288439 10 6 0 -0.831226 0.345743 -0.891361 11 6 0 -1.953005 1.296661 -0.719488 12 6 0 -2.526407 0.926296 0.687871 13 6 0 -2.715953 -0.588740 0.939552 14 6 0 -1.496973 -1.481346 0.530871 15 6 0 -1.206590 -1.039379 -0.866902 16 1 0 -1.641501 2.353687 -0.745245 17 1 0 -1.841023 1.332028 1.455875 18 1 0 -2.929126 -0.752064 2.010475 19 1 0 -0.654169 -1.309425 1.224817 20 1 0 3.127263 -1.524491 -0.896526 21 1 0 2.140494 -0.436981 1.799836 22 1 0 3.146827 1.794759 1.136245 23 1 0 0.745400 1.814694 0.973560 24 1 0 -1.758164 -2.549234 0.601227 25 1 0 -3.606480 -0.936986 0.383869 26 1 0 -3.494527 1.439082 0.823286 27 1 0 -2.728624 1.167846 -1.496884 28 1 0 1.278876 2.410221 -0.605514 29 1 0 -1.786684 -1.483371 -1.661744 30 1 0 0.832496 -1.420184 -1.799051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7133030 0.6686788 0.5901938 ********************************************************************** 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 -- -1.09786 -1.06090 -0.98081 -0.96122 -0.93615 Alpha occ. eigenvalues -- -0.88205 -0.80674 -0.77956 -0.73987 -0.73154 Alpha occ. eigenvalues -- -0.67861 -0.62405 -0.60243 -0.56713 -0.55659 Alpha occ. eigenvalues -- -0.54984 -0.52792 -0.52491 -0.50508 -0.49755 Alpha occ. eigenvalues -- -0.48204 -0.46888 -0.46437 -0.45863 -0.44871 Alpha occ. eigenvalues -- -0.43301 -0.42615 -0.41844 -0.41608 -0.40483 Alpha occ. eigenvalues -- -0.39774 -0.32960 -0.27310 Alpha virt. eigenvalues -- 0.00562 0.06462 0.15052 0.15207 0.15294 Alpha virt. eigenvalues -- 0.15717 0.16053 0.16799 0.17469 0.17882 Alpha virt. eigenvalues -- 0.18597 0.18857 0.20005 0.20785 0.21254 Alpha virt. eigenvalues -- 0.21428 0.21571 0.21893 0.22388 0.22491 Alpha virt. eigenvalues -- 0.22606 0.22711 0.23093 0.23674 0.23873 Alpha virt. eigenvalues -- 0.24055 0.24077 0.24224 0.24246 0.24336 Alpha virt. eigenvalues -- 0.24531 0.25104 0.25387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125132 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.000956 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.266700 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.244991 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.242777 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.277149 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866896 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878282 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859704 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.068227 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.244966 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.244142 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.255057 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.235703 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.188338 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867024 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870391 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875038 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.855527 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861247 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867688 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.877481 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859346 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874591 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.870957 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.876835 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.858102 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.859386 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.874158 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853209 Mulliken charges: 1 1 C -0.125132 2 C -0.000956 3 C -0.266700 4 C -0.244991 5 C -0.242777 6 C -0.277149 7 H 0.133104 8 H 0.121718 9 H 0.140296 10 C -0.068227 11 C -0.244966 12 C -0.244142 13 C -0.255057 14 C -0.235703 15 C -0.188338 16 H 0.132976 17 H 0.129609 18 H 0.124962 19 H 0.144473 20 H 0.138753 21 H 0.132312 22 H 0.122519 23 H 0.140654 24 H 0.125409 25 H 0.129043 26 H 0.123165 27 H 0.141898 28 H 0.140614 29 H 0.125842 30 H 0.146791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021659 2 C -0.000956 3 C 0.014568 4 C 0.010632 5 C 0.011253 6 C 0.001900 10 C -0.068227 11 C 0.029908 12 C 0.008631 13 C -0.001052 14 C 0.034178 15 C -0.062496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0223 Y= 0.1127 Z= 1.0577 Tot= 1.0639 N-N= 4.162588657705D+02 E-N=-7.487215259422D+02 KE=-4.355534872972D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C12H18|TW2115|16-Nov-2017| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-1.0720811407,-0.9311598421,0.89 964459|C,-0.6298454752,0.351288179,0.5428515447|C,-1.4364303372,1.3143 543632,-0.2654984344|C,-2.7917775711,0.7125130709,-0.6740622483|C,-2.6 406930164,-0.7630668065,-1.0732939892|C,-2.149356413,-1.6105050931,0.1 133227873|H,-3.5057904465,0.7972138978,0.1676793633|H,-3.6026721441,-1 .1579962209,-1.4458984002|H,-1.7753514688,-2.5889534812,-0.2528684151| C,0.7066007379,0.4737426084,0.9211422086|C,1.7248093447,1.5360315274,0 .7569238049|C,2.4517659533,1.1359483342,-0.569004262|C,2.8307479137,-0 .3601091498,-0.6820995846|C,1.689958687,-1.3591314937,-0.2945033471|C, 1.2359855917,-0.8552937659,1.0372177847|H,1.2954224631,2.5477990498,0. 6735216234|H,1.7916992219,1.401313557,-1.4164080988|H,3.1496478994,-0. 573631843,-1.7173314267|H,0.8941138792,-1.3386447618,-1.0610859368|H,- 3.0031125688,-1.8470827655,0.7824695101|H,-1.9230241359,-0.8471062007, -1.9120092018|H,-3.2257087857,1.2915896465,-1.5086315932|H,-0.86377883 31,1.6075643294,-1.1692765315|H,2.0744748031,-2.3908252501,-0.25830306 62|H,3.7052143941,-0.5595100095,-0.0350711632|H,3.364026438,1.74875001 86,-0.6729161481|H,2.4423148132,1.5562776371,1.5979348102|H,-1.5908555 091,2.2477189459,0.3120355211|H,1.7938581895,-1.1690937515,1.906538927 5|H,-0.8180849241,-1.4069703699,1.8423474218||Version=EM64W-G09RevD.01 |State=1-A|HF=0.088036|RMSD=6.637e-009|RMSF=1.363e-005|Dipole=0.021114 3,0.0129261,-0.4178258|PG=C01 [X(C12H18)]||@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 3 minutes 42.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:54:26 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0720811407,-0.9311598421,0.89964459 C,0,-0.6298454752,0.351288179,0.5428515447 C,0,-1.4364303372,1.3143543632,-0.2654984344 C,0,-2.7917775711,0.7125130709,-0.6740622483 C,0,-2.6406930164,-0.7630668065,-1.0732939892 C,0,-2.149356413,-1.6105050931,0.1133227873 H,0,-3.5057904465,0.7972138978,0.1676793633 H,0,-3.6026721441,-1.1579962209,-1.4458984002 H,0,-1.7753514688,-2.5889534812,-0.2528684151 C,0,0.7066007379,0.4737426084,0.9211422086 C,0,1.7248093447,1.5360315274,0.7569238049 C,0,2.4517659533,1.1359483342,-0.569004262 C,0,2.8307479137,-0.3601091498,-0.6820995846 C,0,1.689958687,-1.3591314937,-0.2945033471 C,0,1.2359855917,-0.8552937659,1.0372177847 H,0,1.2954224631,2.5477990498,0.6735216234 H,0,1.7916992219,1.401313557,-1.4164080988 H,0,3.1496478994,-0.573631843,-1.7173314267 H,0,0.8941138792,-1.3386447618,-1.0610859368 H,0,-3.0031125688,-1.8470827655,0.7824695101 H,0,-1.9230241359,-0.8471062007,-1.9120092018 H,0,-3.2257087857,1.2915896465,-1.5086315932 H,0,-0.8637788331,1.6075643294,-1.1692765315 H,0,2.0744748031,-2.3908252501,-0.2583030662 H,0,3.7052143941,-0.5595100095,-0.0350711632 H,0,3.364026438,1.7487500186,-0.6729161481 H,0,2.4423148132,1.5562776371,1.5979348102 H,0,-1.5908555091,2.2477189459,0.3120355211 H,0,1.7938581895,-1.1690937515,1.9065389275 H,0,-0.8180849241,-1.4069703699,1.8423474218 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4027 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4968 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4938 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.3943 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5382 calculate D2E/DX2 analytically ! ! R7 R(3,23) 1.1094 calculate D2E/DX2 analytically ! ! R8 R(3,28) 1.1084 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5361 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.107 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.1046 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5387 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.1046 calculate D2E/DX2 analytically ! ! R14 R(5,21) 1.107 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.1097 calculate D2E/DX2 analytically ! ! R16 R(6,20) 1.1102 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.4806 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.4353 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.5642 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.1023 calculate D2E/DX2 analytically ! ! R21 R(11,27) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.5475 calculate D2E/DX2 analytically ! ! R23 R(12,17) 1.1064 calculate D2E/DX2 analytically ! ! R24 R(12,26) 1.1039 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.5651 calculate D2E/DX2 analytically ! ! R26 R(13,18) 1.1041 calculate D2E/DX2 analytically ! ! R27 R(13,25) 1.1059 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.4945 calculate D2E/DX2 analytically ! ! R29 R(14,19) 1.1052 calculate D2E/DX2 analytically ! ! R30 R(14,24) 1.1016 calculate D2E/DX2 analytically ! ! R31 R(15,29) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5474 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 123.2017 calculate D2E/DX2 analytically ! ! A3 A(6,1,30) 115.1801 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.8378 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 108.2685 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 127.4248 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.5455 calculate D2E/DX2 analytically ! ! A8 A(2,3,23) 109.4219 calculate D2E/DX2 analytically ! ! A9 A(2,3,28) 109.6431 calculate D2E/DX2 analytically ! ! A10 A(4,3,23) 109.9897 calculate D2E/DX2 analytically ! ! A11 A(4,3,28) 110.1884 calculate D2E/DX2 analytically ! ! A12 A(23,3,28) 105.8928 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.9908 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 109.6582 calculate D2E/DX2 analytically ! ! A15 A(3,4,22) 109.9807 calculate D2E/DX2 analytically ! ! A16 A(5,4,7) 109.5455 calculate D2E/DX2 analytically ! ! A17 A(5,4,22) 110.2346 calculate D2E/DX2 analytically ! ! A18 A(7,4,22) 106.3198 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.1021 calculate D2E/DX2 analytically ! ! A20 A(4,5,8) 110.2094 calculate D2E/DX2 analytically ! ! A21 A(4,5,21) 109.4869 calculate D2E/DX2 analytically ! ! A22 A(6,5,8) 109.9564 calculate D2E/DX2 analytically ! ! A23 A(6,5,21) 109.5994 calculate D2E/DX2 analytically ! ! A24 A(8,5,21) 106.3714 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.643 calculate D2E/DX2 analytically ! ! A26 A(1,6,9) 109.3288 calculate D2E/DX2 analytically ! ! A27 A(1,6,20) 109.4843 calculate D2E/DX2 analytically ! ! A28 A(5,6,9) 109.8012 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 109.6699 calculate D2E/DX2 analytically ! ! A30 A(9,6,20) 105.6754 calculate D2E/DX2 analytically ! ! A31 A(2,10,11) 133.7938 calculate D2E/DX2 analytically ! ! A32 A(2,10,15) 107.106 calculate D2E/DX2 analytically ! ! A33 A(11,10,15) 114.8144 calculate D2E/DX2 analytically ! ! A34 A(10,11,12) 103.304 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 113.5196 calculate D2E/DX2 analytically ! ! A36 A(10,11,27) 112.0269 calculate D2E/DX2 analytically ! ! A37 A(12,11,16) 110.5904 calculate D2E/DX2 analytically ! ! A38 A(12,11,27) 110.357 calculate D2E/DX2 analytically ! ! A39 A(16,11,27) 107.0696 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 115.028 calculate D2E/DX2 analytically ! ! A41 A(11,12,17) 108.0971 calculate D2E/DX2 analytically ! ! A42 A(11,12,26) 108.777 calculate D2E/DX2 analytically ! ! A43 A(13,12,17) 108.784 calculate D2E/DX2 analytically ! ! A44 A(13,12,26) 109.1125 calculate D2E/DX2 analytically ! ! A45 A(17,12,26) 106.7249 calculate D2E/DX2 analytically ! ! A46 A(12,13,14) 114.8655 calculate D2E/DX2 analytically ! ! A47 A(12,13,18) 109.0405 calculate D2E/DX2 analytically ! ! A48 A(12,13,25) 108.9778 calculate D2E/DX2 analytically ! ! A49 A(14,13,18) 108.6196 calculate D2E/DX2 analytically ! ! A50 A(14,13,25) 108.4425 calculate D2E/DX2 analytically ! ! A51 A(18,13,25) 106.5776 calculate D2E/DX2 analytically ! ! A52 A(13,14,15) 103.1142 calculate D2E/DX2 analytically ! ! A53 A(13,14,19) 109.9535 calculate D2E/DX2 analytically ! ! A54 A(13,14,24) 110.5795 calculate D2E/DX2 analytically ! ! A55 A(15,14,19) 113.1472 calculate D2E/DX2 analytically ! ! A56 A(15,14,24) 113.1092 calculate D2E/DX2 analytically ! ! A57 A(19,14,24) 106.9479 calculate D2E/DX2 analytically ! ! A58 A(10,15,14) 110.619 calculate D2E/DX2 analytically ! ! A59 A(10,15,29) 121.6605 calculate D2E/DX2 analytically ! ! A60 A(14,15,29) 117.555 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 21.9887 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) -150.6619 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) -145.6014 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,10) 41.7481 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.0688 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 123.4324 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,20) -121.2381 calculate D2E/DX2 analytically ! ! D8 D(30,1,6,5) 169.6076 calculate D2E/DX2 analytically ! ! D9 D(30,1,6,9) -68.0287 calculate D2E/DX2 analytically ! ! D10 D(30,1,6,20) 47.3007 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -1.0504 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,23) -122.9829 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,28) 121.2858 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) 170.1511 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,23) 48.2186 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,28) -67.5127 calculate D2E/DX2 analytically ! ! D17 D(1,2,10,11) 176.3382 calculate D2E/DX2 analytically ! ! D18 D(1,2,10,15) 21.7323 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,11) 4.0271 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,15) -150.5788 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -40.1955 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,7) 80.9742 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,22) -162.4498 calculate D2E/DX2 analytically ! ! D24 D(23,3,4,5) 81.4085 calculate D2E/DX2 analytically ! ! D25 D(23,3,4,7) -157.4218 calculate D2E/DX2 analytically ! ! D26 D(23,3,4,22) -40.8457 calculate D2E/DX2 analytically ! ! D27 D(28,3,4,5) -162.2178 calculate D2E/DX2 analytically ! ! D28 D(28,3,4,7) -41.048 calculate D2E/DX2 analytically ! ! D29 D(28,3,4,22) 75.528 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 62.687 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,8) -175.1793 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,21) -58.5084 calculate D2E/DX2 analytically ! ! D33 D(7,4,5,6) -58.5489 calculate D2E/DX2 analytically ! ! D34 D(7,4,5,8) 63.5847 calculate D2E/DX2 analytically ! ! D35 D(7,4,5,21) -179.7443 calculate D2E/DX2 analytically ! ! D36 D(22,4,5,6) -175.2065 calculate D2E/DX2 analytically ! ! D37 D(22,4,5,8) -53.0728 calculate D2E/DX2 analytically ! ! D38 D(22,4,5,21) 63.5981 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -41.9523 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,9) -164.0496 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,20) 80.2501 calculate D2E/DX2 analytically ! ! D42 D(8,5,6,1) -164.2328 calculate D2E/DX2 analytically ! ! D43 D(8,5,6,9) 73.6699 calculate D2E/DX2 analytically ! ! D44 D(8,5,6,20) -42.0304 calculate D2E/DX2 analytically ! ! D45 D(21,5,6,1) 79.1771 calculate D2E/DX2 analytically ! ! D46 D(21,5,6,9) -42.9202 calculate D2E/DX2 analytically ! ! D47 D(21,5,6,20) -158.6205 calculate D2E/DX2 analytically ! ! D48 D(2,10,11,12) -92.7545 calculate D2E/DX2 analytically ! ! D49 D(2,10,11,16) 27.0498 calculate D2E/DX2 analytically ! ! D50 D(2,10,11,27) 148.4769 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,12) 60.4015 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,16) -179.7942 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,27) -58.3671 calculate D2E/DX2 analytically ! ! D54 D(2,10,15,14) 84.6251 calculate D2E/DX2 analytically ! ! D55 D(2,10,15,29) -131.0139 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,14) -75.4346 calculate D2E/DX2 analytically ! ! D57 D(11,10,15,29) 68.9264 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,13) -45.8254 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,17) 75.9403 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,26) -168.5366 calculate D2E/DX2 analytically ! ! D61 D(16,11,12,13) -167.6208 calculate D2E/DX2 analytically ! ! D62 D(16,11,12,17) -45.8551 calculate D2E/DX2 analytically ! ! D63 D(16,11,12,26) 69.668 calculate D2E/DX2 analytically ! ! D64 D(27,11,12,13) 74.0949 calculate D2E/DX2 analytically ! ! D65 D(27,11,12,17) -164.1394 calculate D2E/DX2 analytically ! ! D66 D(27,11,12,26) -48.6163 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 46.749 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,18) 168.9046 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,25) -75.128 calculate D2E/DX2 analytically ! ! D70 D(17,12,13,14) -74.6441 calculate D2E/DX2 analytically ! ! D71 D(17,12,13,18) 47.5115 calculate D2E/DX2 analytically ! ! D72 D(17,12,13,25) 163.479 calculate D2E/DX2 analytically ! ! D73 D(26,12,13,14) 169.2802 calculate D2E/DX2 analytically ! ! D74 D(26,12,13,18) -68.5642 calculate D2E/DX2 analytically ! ! D75 D(26,12,13,25) 47.4033 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,15) -50.6003 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,19) 70.3289 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,24) -171.7943 calculate D2E/DX2 analytically ! ! D79 D(18,13,14,15) -172.9832 calculate D2E/DX2 analytically ! ! D80 D(18,13,14,19) -52.0541 calculate D2E/DX2 analytically ! ! D81 D(18,13,14,24) 65.8228 calculate D2E/DX2 analytically ! ! D82 D(25,13,14,15) 71.5666 calculate D2E/DX2 analytically ! ! D83 D(25,13,14,19) -167.5043 calculate D2E/DX2 analytically ! ! D84 D(25,13,14,24) -49.6274 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,10) 62.4123 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,29) -83.5724 calculate D2E/DX2 analytically ! ! D87 D(19,14,15,10) -56.3169 calculate D2E/DX2 analytically ! ! D88 D(19,14,15,29) 157.6984 calculate D2E/DX2 analytically ! ! D89 D(24,14,15,10) -178.1274 calculate D2E/DX2 analytically ! ! D90 D(24,14,15,29) 35.8879 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072081 -0.931160 0.899645 2 6 0 -0.629845 0.351288 0.542852 3 6 0 -1.436430 1.314354 -0.265498 4 6 0 -2.791778 0.712513 -0.674062 5 6 0 -2.640693 -0.763067 -1.073294 6 6 0 -2.149356 -1.610505 0.113323 7 1 0 -3.505790 0.797214 0.167679 8 1 0 -3.602672 -1.157996 -1.445898 9 1 0 -1.775351 -2.588953 -0.252868 10 6 0 0.706601 0.473743 0.921142 11 6 0 1.724809 1.536032 0.756924 12 6 0 2.451766 1.135948 -0.569004 13 6 0 2.830748 -0.360109 -0.682100 14 6 0 1.689959 -1.359131 -0.294503 15 6 0 1.235986 -0.855294 1.037218 16 1 0 1.295422 2.547799 0.673522 17 1 0 1.791699 1.401314 -1.416408 18 1 0 3.149648 -0.573632 -1.717331 19 1 0 0.894114 -1.338645 -1.061086 20 1 0 -3.003113 -1.847083 0.782470 21 1 0 -1.923024 -0.847106 -1.912009 22 1 0 -3.225709 1.291590 -1.508632 23 1 0 -0.863779 1.607564 -1.169277 24 1 0 2.074475 -2.390825 -0.258303 25 1 0 3.705214 -0.559510 -0.035071 26 1 0 3.364026 1.748750 -0.672916 27 1 0 2.442315 1.556278 1.597935 28 1 0 -1.590856 2.247719 0.312036 29 1 0 1.793858 -1.169094 1.906539 30 1 0 -0.818085 -1.406970 1.842347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402693 0.000000 3 C 2.555903 1.493822 0.000000 4 C 2.852292 2.507053 1.538214 0.000000 5 C 2.526121 2.810200 2.533468 1.536082 0.000000 6 C 1.496775 2.518341 3.034233 2.535566 1.538708 7 H 3.073433 2.934393 2.176540 1.107031 2.173220 8 H 3.457878 3.882108 3.492630 2.179928 1.104630 9 H 2.138026 3.254286 3.918015 3.479972 2.180774 10 C 2.266699 1.394341 2.589851 3.852316 4.088013 11 C 3.732291 2.644588 3.329853 4.808894 5.262429 12 C 4.341355 3.368715 3.904102 5.261662 5.458361 13 C 4.249716 3.739291 4.602846 5.723930 5.500189 14 C 3.039410 3.001365 4.113718 4.951943 4.440310 15 C 2.313407 2.276305 3.680523 4.648588 4.414907 16 H 4.214186 2.923763 3.141045 4.678617 5.431961 17 H 4.359561 3.287116 3.428261 4.694016 4.944529 18 H 4.979898 4.499830 5.167632 6.167910 5.829127 19 H 2.806498 2.784051 3.619779 4.235898 3.581382 20 H 2.140450 3.243863 3.680681 2.952571 2.179518 21 H 2.938804 3.022383 2.760377 2.172477 1.107048 22 H 3.921546 3.439659 2.178857 1.104596 2.180224 23 H 3.281607 2.136431 1.109377 2.182552 2.964208 24 H 3.656813 3.933749 5.104396 5.786534 5.054366 25 H 4.882046 4.467247 5.477315 6.651109 6.433497 26 H 5.416079 4.402500 4.837259 6.242412 6.521210 27 H 4.361873 3.464588 4.309939 5.767983 6.192882 28 H 3.274092 2.138520 1.108405 2.184367 3.476511 29 H 3.046975 3.169471 4.617361 5.588202 5.358125 30 H 1.086093 2.194447 3.497281 3.836664 3.498211 6 7 8 9 10 6 C 0.000000 7 H 2.764051 0.000000 8 H 2.179005 2.536901 0.000000 9 H 1.109656 3.825887 2.609609 0.000000 10 C 3.626727 4.291454 5.180279 4.113210 0.000000 11 C 5.032303 5.315283 6.363354 5.503300 1.480599 12 C 5.401750 6.012481 6.533555 5.642992 2.388442 13 C 5.195924 6.497172 6.527550 5.134992 2.788852 14 C 3.869089 5.644400 5.420157 3.677305 2.409194 15 C 3.589494 5.096206 5.447027 3.706487 1.435291 16 H 5.428795 5.135374 6.497399 6.055913 2.170193 17 H 5.190669 5.562164 5.970777 5.477217 2.738972 18 H 5.701390 7.051762 6.782992 5.519220 3.745266 19 H 3.273508 5.042907 4.516835 3.056556 2.692422 20 H 1.110237 2.760970 2.408306 1.769094 4.378063 21 H 2.176229 3.087724 1.770630 2.410101 4.084889 22 H 3.494485 1.769992 2.479215 4.328867 4.694223 23 H 3.695097 3.069909 3.902100 4.391074 2.849824 24 H 4.311352 6.440840 5.929608 3.854925 3.386432 25 H 5.950009 7.340327 7.466848 5.848306 3.312648 26 H 6.503857 6.986158 7.588252 6.738347 3.350907 27 H 5.772004 6.164557 7.292055 6.196541 2.154677 28 H 3.903499 2.406612 4.328583 4.873044 2.965857 29 H 4.354240 5.914074 6.353070 4.406620 2.202736 30 H 2.191629 3.858329 4.316072 2.589087 2.590438 11 12 13 14 15 11 C 0.000000 12 C 1.564167 0.000000 13 C 2.624736 1.547451 0.000000 14 C 3.080371 2.623190 1.565144 0.000000 15 C 2.456817 2.832511 2.396774 1.494465 0.000000 16 H 1.102272 2.207787 3.556805 4.044359 3.422988 17 H 2.178530 1.106436 2.172888 2.981456 3.379552 18 H 3.550040 2.174479 1.104081 2.184523 3.365855 19 H 3.501282 2.965137 2.202661 1.105187 2.180225 20 H 5.813722 6.362441 6.195965 4.839719 4.361020 21 H 5.109720 4.987480 4.934389 3.991508 4.321730 22 H 5.449782 5.756808 6.331819 5.715262 5.567511 23 H 3.227407 3.402291 4.214096 4.010996 3.917052 24 H 4.071014 3.560480 2.208022 1.101615 2.176992 25 H 2.990076 2.175039 1.105938 2.183565 2.708207 26 H 2.185572 1.103876 2.175260 3.550300 3.772819 27 H 1.105678 2.207349 3.003660 3.556258 2.754144 28 H 3.420242 4.284280 5.228733 4.913349 4.259766 29 H 2.940083 3.445922 2.903557 2.211673 1.079542 30 H 4.038034 4.793013 4.558808 3.295255 2.274156 16 17 18 19 20 16 H 0.000000 17 H 2.434856 0.000000 18 H 4.347144 2.415572 0.000000 19 H 4.274852 2.905045 2.470493 0.000000 20 H 6.148517 6.194946 6.762185 4.341150 0.000000 21 H 5.344974 4.370375 5.083767 2.983613 3.070303 22 H 5.174986 5.019455 6.645884 4.908296 3.892295 23 H 2.990334 2.674916 4.600606 3.432498 4.507843 24 H 5.085787 3.975108 2.566506 1.773357 5.211598 25 H 3.995569 3.068299 1.771681 3.092255 6.879525 26 H 2.594320 1.773614 2.555429 3.972801 7.455778 27 H 1.775674 3.087649 4.003477 4.224677 6.473061 28 H 2.924264 3.891734 5.877986 4.574116 4.356969 29 H 3.947665 4.201068 3.914738 3.105654 4.973342 30 H 4.633926 5.031592 5.395245 3.371382 2.468073 21 22 23 24 25 21 H 0.000000 22 H 2.536478 0.000000 23 H 2.774718 2.407014 0.000000 24 H 4.593235 6.573846 5.044832 0.000000 25 H 5.939922 7.323636 5.182502 2.462287 0.000000 26 H 6.018864 6.658230 4.259184 4.355563 2.418950 27 H 6.095256 6.468949 4.311652 4.377276 2.956041 28 H 3.825527 2.627120 1.769950 5.939362 6.004113 29 H 5.338558 6.550909 4.922754 2.501582 2.791903 30 H 3.953420 4.930308 4.261383 3.707776 4.970224 26 27 28 29 30 26 H 0.000000 27 H 2.458325 0.000000 28 H 5.076412 4.289300 0.000000 29 H 4.199146 2.818401 5.066886 0.000000 30 H 5.811642 4.412571 4.036804 2.623538 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097991 -0.843946 -0.917540 2 6 0 0.534801 0.405363 -0.618223 3 6 0 1.279677 1.515360 0.048539 4 6 0 2.723478 1.104801 0.384669 5 6 0 2.778519 -0.341130 0.900230 6 6 0 2.303845 -1.331870 -0.177147 7 1 0 3.357578 1.200650 -0.517687 8 1 0 3.805628 -0.593903 1.218601 9 1 0 2.076794 -2.313203 0.288439 10 6 0 -0.831226 0.345743 -0.891361 11 6 0 -1.953005 1.296661 -0.719488 12 6 0 -2.526407 0.926296 0.687871 13 6 0 -2.715953 -0.588740 0.939552 14 6 0 -1.496973 -1.481346 0.530871 15 6 0 -1.206590 -1.039379 -0.866902 16 1 0 -1.641501 2.353687 -0.745245 17 1 0 -1.841023 1.332028 1.455875 18 1 0 -2.929126 -0.752064 2.010475 19 1 0 -0.654169 -1.309425 1.224817 20 1 0 3.127263 -1.524491 -0.896526 21 1 0 2.140494 -0.436981 1.799836 22 1 0 3.146827 1.794759 1.136245 23 1 0 0.745400 1.814694 0.973560 24 1 0 -1.758164 -2.549234 0.601227 25 1 0 -3.606480 -0.936986 0.383869 26 1 0 -3.494527 1.439082 0.823286 27 1 0 -2.728624 1.167846 -1.496884 28 1 0 1.278876 2.410221 -0.605514 29 1 0 -1.786684 -1.483371 -1.661744 30 1 0 0.832496 -1.420184 -1.799051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7133030 0.6686788 0.5901938 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2588657705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\opt to ts berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880360325199E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=2.26D-01 Max=4.42D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=4.28D-02 Max=3.89D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=1.31D-02 Max=2.78D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=2.47D-03 Max=3.75D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=3.32D-04 Max=3.21D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=6.33D-05 Max=7.55D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=1.54D-05 Max=1.86D-04 NDo= 93 LinEq1: Iter= 7 NonCon= 87 RMS=2.48D-06 Max=2.95D-05 NDo= 93 LinEq1: Iter= 8 NonCon= 30 RMS=4.59D-07 Max=5.90D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=6.85D-08 Max=9.77D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.72D-07 NDo= 93 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.81D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.23 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 -- -1.09786 -1.06090 -0.98081 -0.96122 -0.93615 Alpha occ. eigenvalues -- -0.88205 -0.80674 -0.77956 -0.73987 -0.73154 Alpha occ. eigenvalues -- -0.67861 -0.62405 -0.60243 -0.56713 -0.55659 Alpha occ. eigenvalues -- -0.54984 -0.52792 -0.52491 -0.50508 -0.49755 Alpha occ. eigenvalues -- -0.48204 -0.46888 -0.46437 -0.45863 -0.44871 Alpha occ. eigenvalues -- -0.43301 -0.42615 -0.41844 -0.41608 -0.40483 Alpha occ. eigenvalues -- -0.39774 -0.32960 -0.27310 Alpha virt. eigenvalues -- 0.00562 0.06462 0.15052 0.15207 0.15294 Alpha virt. eigenvalues -- 0.15717 0.16053 0.16799 0.17469 0.17882 Alpha virt. eigenvalues -- 0.18597 0.18857 0.20005 0.20785 0.21254 Alpha virt. eigenvalues -- 0.21428 0.21571 0.21893 0.22388 0.22491 Alpha virt. eigenvalues -- 0.22606 0.22711 0.23093 0.23674 0.23873 Alpha virt. eigenvalues -- 0.24055 0.24077 0.24224 0.24246 0.24336 Alpha virt. eigenvalues -- 0.24531 0.25104 0.25387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125132 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.000956 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.266700 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.244991 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.242777 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.277149 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866896 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878282 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859704 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.068227 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.244966 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.244142 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.255057 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.235703 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.188338 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867024 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870391 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875038 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.855527 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861247 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867688 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.877481 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859346 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874591 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.870957 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.876835 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.858102 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.859386 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.874158 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853209 Mulliken charges: 1 1 C -0.125132 2 C -0.000956 3 C -0.266700 4 C -0.244991 5 C -0.242777 6 C -0.277149 7 H 0.133104 8 H 0.121718 9 H 0.140296 10 C -0.068227 11 C -0.244966 12 C -0.244142 13 C -0.255057 14 C -0.235703 15 C -0.188338 16 H 0.132976 17 H 0.129609 18 H 0.124962 19 H 0.144473 20 H 0.138753 21 H 0.132312 22 H 0.122519 23 H 0.140654 24 H 0.125409 25 H 0.129043 26 H 0.123165 27 H 0.141898 28 H 0.140614 29 H 0.125842 30 H 0.146791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021659 2 C -0.000956 3 C 0.014568 4 C 0.010632 5 C 0.011253 6 C 0.001900 10 C -0.068227 11 C 0.029908 12 C 0.008631 13 C -0.001052 14 C 0.034178 15 C -0.062496 APT charges: 1 1 C 0.028825 2 C 0.035790 3 C -0.287304 4 C -0.218787 5 C -0.215994 6 C -0.349146 7 H 0.125593 8 H 0.116009 9 H 0.134721 10 C -0.181680 11 C -0.192607 12 C -0.233817 13 C -0.269128 14 C -0.190871 15 C -0.070976 16 H 0.118813 17 H 0.109152 18 H 0.108901 19 H 0.100261 20 H 0.132325 21 H 0.111691 22 H 0.115093 23 H 0.121137 24 H 0.114288 25 H 0.128435 26 H 0.120100 27 H 0.138710 28 H 0.135065 29 H 0.121580 30 H 0.093728 Sum of APT charges = -0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.122553 2 C 0.035790 3 C -0.031103 4 C 0.021899 5 C 0.011706 6 C -0.082099 10 C -0.181680 11 C 0.064916 12 C -0.004566 13 C -0.031792 14 C 0.023678 15 C 0.050603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0223 Y= 0.1127 Z= 1.0577 Tot= 1.0639 N-N= 4.162588657705D+02 E-N=-7.487215259338D+02 KE=-4.355534873046D+01 Exact polarizability: 139.990 3.412 94.527 -2.328 0.615 66.159 Approx polarizability: 92.791 0.116 71.466 1.749 2.733 47.799 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 --- -480.4877 -2.5776 -1.3384 -1.0103 0.0854 0.8575 Low frequencies --- 1.8201 59.1615 91.7104 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.7164793 7.8737562 9.8830073 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 -- -480.4877 59.1614 91.7104 Red. masses -- 3.1837 2.7198 2.7381 Frc consts -- 0.4331 0.0056 0.0136 IR Inten -- 8.5818 0.1467 0.1661 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.01 0.00 -0.01 0.08 -0.01 -0.02 0.04 2 6 0.05 -0.10 0.03 0.00 0.00 0.09 0.00 0.00 -0.03 3 6 -0.02 -0.03 0.03 0.03 -0.02 0.09 0.03 0.04 -0.13 4 6 0.00 0.01 0.02 0.09 0.02 -0.15 0.02 0.02 -0.09 5 6 0.05 0.02 0.02 0.19 0.05 -0.08 -0.06 0.08 0.07 6 6 0.13 0.03 -0.02 0.01 -0.02 0.06 -0.08 -0.02 0.16 7 1 -0.01 0.03 0.01 -0.07 -0.02 -0.27 0.02 -0.11 -0.10 8 1 0.04 0.05 0.05 0.24 0.07 -0.25 -0.08 0.06 0.12 9 1 0.06 0.03 -0.05 -0.05 0.05 0.18 -0.19 0.06 0.28 10 6 -0.04 -0.08 -0.04 0.01 0.01 0.06 0.00 0.02 -0.02 11 6 0.02 0.01 -0.04 0.01 0.02 0.02 0.03 0.04 0.10 12 6 0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.11 -0.05 0.11 13 6 0.01 0.00 0.02 -0.13 -0.03 -0.09 0.02 -0.06 -0.02 14 6 0.00 -0.03 -0.02 -0.10 -0.02 -0.02 -0.03 -0.08 -0.13 15 6 -0.32 0.09 -0.04 0.00 0.01 0.01 -0.04 0.03 -0.09 16 1 0.06 -0.01 -0.02 0.02 0.01 0.08 0.05 0.03 0.15 17 1 0.01 0.01 -0.02 -0.16 -0.05 0.03 0.20 -0.17 0.10 18 1 0.04 0.01 0.03 -0.22 -0.06 -0.12 0.04 -0.14 -0.03 19 1 0.06 0.00 -0.10 -0.15 -0.02 0.04 -0.01 -0.19 -0.13 20 1 0.15 0.01 0.02 -0.06 -0.18 0.02 -0.06 -0.18 0.24 21 1 0.02 -0.02 -0.01 0.34 0.10 0.03 -0.08 0.20 0.07 22 1 -0.01 0.03 0.01 0.22 0.07 -0.26 0.05 0.09 -0.17 23 1 -0.03 -0.03 0.01 0.13 -0.13 0.18 0.04 0.16 -0.16 24 1 0.01 -0.02 0.01 -0.10 -0.02 -0.06 -0.09 -0.07 -0.22 25 1 -0.01 0.00 0.05 -0.08 -0.01 -0.18 -0.01 0.04 -0.03 26 1 0.02 0.01 -0.03 -0.11 -0.02 -0.09 0.16 0.01 0.23 27 1 -0.01 0.05 -0.01 0.06 0.05 -0.04 -0.02 0.10 0.14 28 1 -0.05 -0.06 -0.01 -0.11 0.04 0.16 0.06 -0.02 -0.22 29 1 -0.61 0.24 0.08 0.04 0.04 -0.03 -0.06 0.10 -0.12 30 1 -0.27 -0.28 0.37 0.00 0.01 0.07 0.02 -0.06 0.06 4 5 6 A A A Frequencies -- 116.0156 157.9812 225.8092 Red. masses -- 2.3674 2.2902 1.9716 Frc consts -- 0.0188 0.0337 0.0592 IR Inten -- 0.9911 0.7365 1.2312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 -0.05 0.01 -0.02 0.02 0.04 2 6 -0.04 0.00 0.01 -0.02 -0.05 0.01 0.00 0.03 0.06 3 6 -0.11 -0.05 0.17 -0.07 -0.02 0.01 0.07 0.04 -0.02 4 6 -0.06 0.01 -0.03 -0.06 0.06 0.04 0.05 0.01 0.04 5 6 0.04 0.01 -0.02 0.02 0.04 -0.03 0.05 -0.01 -0.01 6 6 -0.08 -0.03 0.07 0.08 0.04 -0.06 0.02 0.02 -0.02 7 1 -0.19 0.01 -0.12 -0.03 0.15 0.06 0.10 0.04 0.08 8 1 0.09 0.04 -0.16 0.04 0.09 -0.04 0.05 -0.03 -0.04 9 1 -0.20 0.04 0.17 0.22 -0.01 -0.10 0.07 0.00 -0.05 10 6 -0.03 -0.01 -0.09 0.00 -0.06 0.00 0.01 0.01 0.04 11 6 -0.03 -0.01 -0.08 0.05 -0.01 0.01 -0.07 -0.07 -0.07 12 6 0.11 0.04 -0.01 0.17 0.05 0.07 -0.01 0.02 -0.03 13 6 0.12 0.05 0.05 -0.09 0.07 -0.07 0.03 0.04 0.11 14 6 0.06 0.01 -0.05 -0.13 -0.03 0.00 -0.13 -0.09 -0.09 15 6 0.01 -0.01 -0.07 0.03 -0.08 0.02 0.01 0.00 -0.02 16 1 -0.05 -0.01 -0.16 0.08 -0.02 -0.07 -0.19 -0.04 -0.21 17 1 0.19 0.06 -0.09 0.36 -0.15 0.01 0.01 0.10 -0.09 18 1 0.23 0.08 0.08 -0.25 0.00 -0.12 0.28 0.13 0.18 19 1 0.11 -0.04 -0.09 -0.16 -0.09 0.06 -0.10 -0.37 -0.06 20 1 -0.09 -0.21 0.10 0.07 0.18 -0.11 -0.01 0.07 -0.07 21 1 0.17 0.01 0.07 0.04 -0.04 -0.03 0.07 -0.03 0.00 22 1 0.03 0.02 -0.10 -0.13 0.05 0.09 0.01 -0.02 0.09 23 1 -0.07 -0.29 0.27 -0.10 -0.04 0.00 0.07 0.16 -0.05 24 1 0.02 0.02 -0.04 -0.22 -0.01 -0.01 -0.34 -0.06 -0.26 25 1 0.06 0.05 0.15 -0.06 0.23 -0.22 -0.12 0.03 0.35 26 1 0.13 0.05 0.07 0.29 0.24 0.25 -0.02 0.01 -0.03 27 1 -0.08 -0.08 -0.01 -0.02 -0.03 0.08 -0.06 -0.25 -0.05 28 1 -0.25 0.09 0.35 -0.10 -0.02 0.01 0.13 -0.02 -0.10 29 1 0.02 -0.06 -0.05 0.12 -0.12 -0.03 0.07 0.06 -0.10 30 1 0.05 0.06 -0.05 0.03 -0.04 0.00 -0.01 0.05 0.01 7 8 9 A A A Frequencies -- 250.6801 255.2869 315.0986 Red. masses -- 1.7066 1.9324 2.8671 Frc consts -- 0.0632 0.0742 0.1677 IR Inten -- 0.7403 0.4657 0.8676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 -0.01 -0.07 0.00 -0.16 -0.12 0.23 2 6 -0.01 -0.03 -0.03 0.00 -0.06 0.01 -0.08 -0.05 0.10 3 6 -0.02 0.00 -0.08 -0.07 -0.03 0.02 0.00 -0.03 -0.02 4 6 -0.06 0.06 0.13 -0.05 0.03 -0.05 0.01 -0.03 -0.02 5 6 0.12 0.00 -0.07 -0.06 0.05 0.00 0.04 -0.01 0.02 6 6 -0.05 -0.04 0.03 0.05 0.01 -0.02 0.07 0.02 -0.02 7 1 0.10 0.29 0.26 -0.09 0.00 -0.08 0.00 -0.04 -0.03 8 1 0.23 0.05 -0.34 -0.08 0.07 0.10 0.04 0.01 0.03 9 1 -0.13 0.04 0.16 0.17 -0.03 -0.05 0.47 -0.13 -0.16 10 6 -0.01 0.00 -0.02 0.02 -0.03 0.02 -0.06 0.07 -0.06 11 6 0.04 0.04 0.03 0.14 0.08 0.07 -0.07 0.05 -0.02 12 6 -0.03 0.00 0.00 -0.07 0.04 -0.04 0.01 0.00 0.00 13 6 0.02 0.00 0.01 0.06 0.03 0.06 0.07 -0.02 -0.04 14 6 0.02 0.01 -0.01 -0.04 -0.04 -0.04 0.10 0.06 -0.06 15 6 -0.01 0.00 -0.02 0.03 -0.04 -0.03 0.00 0.05 -0.08 16 1 0.10 0.02 0.11 0.32 0.04 0.24 -0.09 0.06 0.00 17 1 -0.09 0.04 0.04 -0.28 0.18 0.07 0.04 -0.01 -0.02 18 1 0.05 0.00 0.02 0.23 0.11 0.11 0.06 -0.06 -0.05 19 1 0.03 0.02 -0.03 -0.01 -0.18 -0.04 0.12 0.14 -0.09 20 1 -0.09 -0.21 0.02 0.06 0.14 -0.04 -0.03 0.41 -0.24 21 1 0.36 -0.11 0.09 -0.14 0.06 -0.05 0.03 -0.03 0.01 22 1 -0.28 -0.01 0.32 -0.01 0.06 -0.09 0.01 0.00 -0.04 23 1 -0.12 0.13 -0.17 -0.06 -0.11 0.05 0.04 0.10 -0.04 24 1 0.03 0.01 0.00 -0.16 -0.02 -0.10 0.20 0.04 -0.01 25 1 0.01 -0.03 0.04 -0.03 -0.02 0.23 0.09 -0.04 -0.06 26 1 -0.06 -0.04 -0.06 -0.17 -0.09 -0.25 0.00 -0.04 0.07 27 1 0.05 0.14 0.01 0.19 0.32 -0.03 -0.09 0.05 0.01 28 1 0.07 -0.07 -0.18 -0.15 0.00 0.06 0.02 -0.11 -0.13 29 1 -0.02 -0.01 -0.01 0.09 -0.04 -0.07 0.10 -0.04 -0.09 30 1 -0.01 -0.06 0.01 0.05 -0.04 -0.04 -0.17 -0.19 0.27 10 11 12 A A A Frequencies -- 376.1370 415.7723 449.9509 Red. masses -- 3.5758 3.0197 3.3192 Frc consts -- 0.2981 0.3076 0.3959 IR Inten -- 1.8590 7.1362 5.5539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.11 0.05 0.13 0.09 -0.05 -0.05 0.11 -0.02 2 6 -0.06 0.05 0.22 -0.09 -0.05 0.17 -0.12 0.09 -0.11 3 6 -0.01 0.14 0.02 -0.02 0.01 -0.03 0.07 -0.07 -0.02 4 6 -0.03 0.00 -0.02 -0.03 -0.06 -0.02 0.09 -0.09 0.02 5 6 -0.06 -0.03 -0.08 0.03 -0.03 0.03 0.12 -0.02 0.14 6 6 -0.09 -0.03 -0.06 0.06 -0.01 0.01 -0.04 0.18 0.03 7 1 -0.05 0.00 -0.04 -0.06 -0.12 -0.06 0.08 -0.20 0.00 8 1 -0.07 -0.05 -0.09 0.05 0.01 0.03 0.15 -0.10 -0.01 9 1 -0.17 -0.01 -0.05 -0.11 0.02 0.00 0.00 0.11 -0.12 10 6 -0.03 -0.08 0.08 -0.07 -0.09 0.04 -0.12 -0.08 -0.13 11 6 0.11 0.07 -0.09 -0.04 -0.04 0.07 0.02 0.07 0.00 12 6 0.10 -0.02 -0.11 -0.07 0.10 0.08 0.01 -0.02 -0.03 13 6 0.08 -0.03 -0.08 0.01 0.08 -0.02 0.00 -0.01 0.02 14 6 0.06 -0.14 0.07 0.03 0.10 -0.07 -0.03 -0.06 0.04 15 6 -0.04 -0.06 0.07 0.02 -0.12 -0.15 -0.03 -0.12 0.01 16 1 0.28 0.02 0.00 0.01 -0.06 -0.02 0.28 0.00 0.20 17 1 0.11 -0.04 -0.11 -0.14 0.16 0.10 0.02 -0.03 -0.02 18 1 -0.04 0.04 -0.10 0.01 -0.02 -0.04 0.01 0.04 0.03 19 1 0.06 -0.17 0.07 0.06 0.24 -0.14 -0.02 -0.06 0.03 20 1 -0.13 -0.11 -0.07 0.10 -0.12 0.09 -0.04 0.32 -0.03 21 1 -0.06 -0.03 -0.08 0.04 -0.05 0.03 0.25 -0.03 0.22 22 1 0.05 -0.07 0.00 0.02 -0.02 -0.09 0.10 0.02 -0.08 23 1 0.07 0.42 -0.04 0.05 0.34 -0.11 0.10 -0.13 0.02 24 1 0.01 -0.12 0.06 0.07 0.10 0.12 -0.07 -0.05 0.08 25 1 0.13 -0.02 -0.17 0.03 0.10 -0.07 -0.02 -0.02 0.05 26 1 0.10 -0.03 -0.09 -0.10 0.05 0.01 0.02 -0.02 -0.01 27 1 0.14 0.24 -0.14 -0.07 -0.07 0.10 -0.02 0.41 0.00 28 1 0.08 -0.02 -0.20 0.08 -0.17 -0.30 0.17 0.00 0.08 29 1 -0.13 -0.02 0.11 0.16 -0.22 -0.17 0.04 -0.26 0.04 30 1 -0.16 0.18 0.03 0.23 0.25 -0.18 0.04 0.06 -0.01 13 14 15 A A A Frequencies -- 475.7319 495.1382 544.8713 Red. masses -- 3.3345 2.8562 2.6550 Frc consts -- 0.4446 0.4126 0.4644 IR Inten -- 1.5341 10.5427 0.5114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 -0.08 0.01 -0.03 -0.07 -0.06 0.03 0.12 2 6 -0.01 -0.07 0.08 -0.03 -0.06 -0.05 0.07 0.13 -0.12 3 6 0.13 -0.11 0.06 -0.01 -0.10 -0.03 0.01 0.12 0.01 4 6 0.21 0.15 0.06 0.01 -0.01 0.00 -0.01 -0.01 0.00 5 6 -0.06 0.12 -0.06 0.02 0.02 0.04 -0.01 -0.04 -0.02 6 6 -0.12 0.08 -0.03 0.01 0.04 0.02 -0.04 -0.02 0.00 7 1 0.35 0.31 0.19 0.03 -0.01 0.02 -0.03 -0.03 -0.01 8 1 -0.17 -0.11 0.10 0.03 0.01 0.02 0.01 -0.03 -0.08 9 1 -0.11 0.13 0.10 -0.04 0.06 0.04 0.06 -0.07 -0.07 10 6 -0.01 -0.08 0.03 -0.07 0.04 0.14 0.05 -0.10 0.00 11 6 0.02 -0.05 0.01 -0.10 0.07 0.00 0.05 -0.13 0.08 12 6 0.00 0.02 0.01 -0.04 0.13 0.02 -0.04 0.08 0.08 13 6 0.01 0.02 -0.01 0.14 0.05 -0.13 0.05 0.06 -0.05 14 6 0.02 0.04 -0.02 0.08 -0.15 0.02 0.02 -0.02 -0.03 15 6 -0.07 -0.07 -0.08 0.02 0.03 0.08 -0.03 -0.09 -0.06 16 1 0.04 -0.06 -0.05 -0.18 0.08 -0.17 0.05 -0.13 -0.09 17 1 -0.03 0.04 0.02 -0.14 0.23 0.04 -0.27 0.24 0.17 18 1 -0.01 -0.01 -0.02 -0.11 -0.04 -0.21 -0.09 -0.08 -0.11 19 1 0.07 0.19 -0.11 0.07 -0.43 0.08 0.06 -0.03 -0.08 20 1 -0.11 0.01 0.00 0.04 0.01 0.07 -0.10 0.08 -0.11 21 1 -0.22 0.25 -0.14 0.04 0.02 0.06 0.04 -0.05 0.01 22 1 0.04 0.08 0.22 -0.06 0.05 -0.01 0.05 -0.06 0.01 23 1 0.19 -0.19 0.13 -0.02 -0.15 -0.02 -0.03 -0.09 0.06 24 1 0.11 0.03 0.14 -0.17 -0.10 -0.14 -0.05 0.01 0.04 25 1 0.02 0.02 -0.04 0.26 0.12 -0.39 0.12 0.13 -0.22 26 1 -0.01 0.02 -0.03 -0.14 -0.05 0.01 -0.14 -0.03 -0.17 27 1 0.02 -0.08 0.01 -0.10 -0.11 0.03 0.01 -0.24 0.12 28 1 -0.02 -0.09 0.08 -0.04 -0.08 -0.01 0.04 0.26 0.22 29 1 -0.11 -0.05 -0.05 -0.07 0.11 0.09 -0.16 0.01 -0.01 30 1 -0.09 -0.02 -0.11 0.01 -0.08 -0.03 -0.26 -0.19 0.30 16 17 18 A A A Frequencies -- 599.1767 666.3885 740.2051 Red. masses -- 2.2049 2.6154 1.2404 Frc consts -- 0.4664 0.6843 0.4004 IR Inten -- 20.2066 14.7670 17.5477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.10 0.03 0.02 0.05 0.01 0.03 -0.04 2 6 0.05 -0.03 0.01 -0.01 0.06 -0.11 0.02 -0.03 0.02 3 6 -0.03 0.00 0.00 0.00 0.01 -0.05 -0.01 -0.02 0.02 4 6 -0.07 -0.04 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.02 5 6 0.03 0.01 0.10 0.01 -0.02 -0.02 -0.01 0.00 0.00 6 6 -0.09 0.12 0.01 0.05 -0.04 0.01 -0.02 0.07 -0.05 7 1 -0.18 -0.23 -0.12 0.10 0.08 0.07 -0.09 -0.10 -0.06 8 1 0.15 0.02 -0.24 -0.03 0.01 0.10 -0.01 -0.03 -0.02 9 1 0.07 0.03 -0.11 0.00 -0.03 0.04 -0.26 0.15 0.05 10 6 0.07 -0.01 0.16 -0.09 -0.04 0.28 0.00 0.01 0.00 11 6 0.07 -0.04 -0.01 -0.05 0.09 -0.03 0.00 0.00 0.00 12 6 0.03 -0.02 -0.03 0.00 0.00 -0.06 -0.01 -0.01 0.00 13 6 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.00 0.00 14 6 0.01 0.04 -0.03 0.01 0.01 -0.05 0.01 0.02 -0.01 15 6 -0.03 0.03 -0.03 0.02 -0.09 -0.06 0.08 0.00 0.01 16 1 -0.04 -0.02 -0.12 0.03 0.07 0.01 0.00 0.00 0.02 17 1 0.05 -0.05 -0.02 0.25 -0.19 -0.16 0.01 -0.03 0.00 18 1 0.04 0.02 0.02 0.23 0.11 0.06 0.05 0.00 0.01 19 1 0.03 0.18 -0.08 0.03 0.28 -0.11 -0.04 -0.02 0.06 20 1 -0.04 0.34 -0.03 0.03 -0.11 0.02 -0.01 -0.16 0.05 21 1 0.32 -0.07 0.27 -0.09 0.00 -0.07 -0.01 -0.04 0.00 22 1 0.08 0.07 -0.19 -0.12 -0.05 0.10 0.09 0.03 -0.08 23 1 -0.07 0.10 -0.07 0.00 -0.26 0.05 -0.04 0.08 -0.04 24 1 0.14 0.02 0.06 0.20 -0.01 0.16 -0.03 0.02 -0.07 25 1 -0.04 -0.03 0.06 -0.12 -0.09 0.22 -0.03 -0.02 0.05 26 1 0.06 0.03 -0.05 0.13 0.13 0.23 0.01 0.02 0.02 27 1 0.15 -0.23 -0.07 0.06 0.14 -0.14 0.00 0.00 0.00 28 1 0.02 -0.06 -0.09 -0.04 0.17 0.20 0.04 -0.08 -0.07 29 1 -0.21 0.24 -0.02 0.04 0.01 -0.12 0.28 -0.13 -0.06 30 1 0.01 0.02 -0.16 -0.08 -0.14 0.18 -0.49 -0.50 0.44 19 20 21 A A A Frequencies -- 797.3177 817.3429 837.1703 Red. masses -- 1.6875 1.6122 1.6136 Frc consts -- 0.6320 0.6346 0.6663 IR Inten -- 10.0073 18.2877 9.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.04 -0.05 -0.06 0.00 -0.06 0.01 0.05 2 6 -0.05 0.01 0.03 0.00 0.02 -0.08 -0.03 0.03 -0.02 3 6 -0.02 -0.06 -0.08 -0.01 0.02 0.07 -0.04 -0.06 0.00 4 6 -0.02 -0.05 -0.07 0.01 0.02 0.08 -0.02 -0.05 0.00 5 6 0.01 -0.02 0.00 0.06 0.02 -0.01 0.09 0.00 -0.01 6 6 -0.01 0.04 0.00 0.06 0.00 -0.04 0.04 0.07 -0.03 7 1 0.19 0.13 0.12 -0.24 -0.15 -0.14 -0.05 0.03 -0.01 8 1 -0.02 -0.01 0.08 -0.03 0.00 0.22 -0.06 -0.04 0.38 9 1 -0.11 0.05 -0.02 -0.05 0.11 0.18 -0.16 0.19 0.18 10 6 0.00 0.03 0.03 -0.02 0.02 0.01 0.01 -0.02 0.04 11 6 0.09 0.03 -0.01 0.01 0.07 -0.01 0.02 -0.06 -0.01 12 6 0.10 -0.03 0.01 0.06 0.01 0.01 0.00 -0.04 -0.01 13 6 -0.01 -0.04 0.04 0.01 -0.04 0.00 0.00 0.02 0.04 14 6 -0.04 0.01 0.00 -0.05 -0.05 0.00 0.02 0.08 0.00 15 6 -0.02 0.03 0.00 -0.07 -0.02 0.00 0.06 0.01 -0.03 16 1 -0.14 0.07 -0.26 -0.13 0.09 -0.19 0.11 -0.08 0.12 17 1 -0.22 0.17 0.15 -0.13 0.12 0.08 0.04 -0.02 -0.05 18 1 -0.14 -0.09 0.00 -0.01 -0.02 0.00 -0.16 -0.05 -0.01 19 1 -0.04 0.12 -0.01 -0.01 0.21 -0.08 0.03 -0.18 0.03 20 1 -0.02 0.00 0.01 -0.01 -0.26 -0.01 -0.08 -0.25 -0.05 21 1 -0.04 0.03 -0.02 -0.16 -0.03 -0.15 -0.25 0.02 -0.21 22 1 -0.32 -0.06 0.14 0.28 0.08 -0.16 -0.10 0.00 0.00 23 1 0.07 -0.24 0.06 -0.14 0.23 -0.10 -0.07 0.05 -0.05 24 1 0.10 -0.02 0.01 0.17 -0.08 0.20 -0.18 0.10 -0.19 25 1 0.00 0.07 -0.06 -0.02 0.05 0.00 0.08 0.01 -0.10 26 1 -0.07 -0.21 -0.37 -0.06 -0.15 -0.16 0.03 0.02 -0.02 27 1 0.02 -0.30 0.08 -0.06 -0.13 0.07 0.09 0.06 -0.09 28 1 -0.16 0.03 0.07 0.22 -0.07 -0.08 0.07 -0.09 -0.07 29 1 0.24 -0.07 -0.11 0.16 -0.12 -0.09 -0.39 0.29 0.12 30 1 -0.04 0.03 0.08 0.10 0.05 -0.11 0.06 0.09 -0.05 22 23 24 A A A Frequencies -- 843.0181 893.8177 913.4691 Red. masses -- 1.6725 1.8182 2.4131 Frc consts -- 0.7003 0.8558 1.1863 IR Inten -- 20.5643 40.3622 12.5324 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.06 0.05 0.00 0.00 0.02 0.02 2 6 0.02 -0.01 -0.01 -0.02 0.01 -0.05 0.02 0.01 -0.03 3 6 0.02 0.04 0.00 -0.01 -0.07 0.07 -0.03 -0.04 0.04 4 6 0.01 0.03 0.02 0.03 0.04 0.01 -0.01 -0.03 -0.03 5 6 -0.03 0.00 0.01 -0.04 0.02 -0.04 0.02 0.00 -0.03 6 6 0.00 -0.04 0.01 -0.04 -0.06 0.05 -0.04 0.02 0.03 7 1 -0.03 -0.06 -0.02 -0.08 0.09 -0.06 -0.03 0.14 -0.02 8 1 0.03 0.03 -0.13 -0.01 -0.03 -0.15 -0.04 -0.07 0.08 9 1 0.07 -0.07 -0.04 0.18 -0.18 -0.14 0.04 -0.01 -0.02 10 6 -0.02 0.00 0.06 -0.05 -0.02 0.01 0.03 0.00 -0.01 11 6 -0.04 0.02 -0.08 0.00 0.07 -0.04 0.07 0.01 -0.09 12 6 0.03 -0.06 0.00 0.06 0.00 0.03 -0.13 0.15 0.07 13 6 0.04 -0.01 0.14 -0.05 -0.03 0.03 -0.10 -0.06 0.14 14 6 -0.03 0.07 0.02 -0.01 0.02 -0.01 0.09 -0.12 -0.04 15 6 -0.03 -0.01 -0.06 0.13 -0.05 -0.03 -0.01 0.03 0.00 16 1 0.04 0.01 0.14 -0.02 0.06 -0.19 0.20 -0.03 -0.22 17 1 0.02 0.13 -0.10 -0.14 0.11 0.11 0.13 -0.03 -0.07 18 1 -0.52 -0.20 -0.03 -0.03 -0.07 0.02 -0.24 -0.26 0.04 19 1 0.11 -0.16 -0.10 -0.11 0.05 0.10 0.10 0.00 -0.08 20 1 0.05 0.04 0.03 -0.01 0.21 -0.03 -0.06 0.11 -0.05 21 1 0.09 -0.03 0.07 0.04 0.12 0.02 -0.07 0.13 -0.06 22 1 0.11 0.02 -0.04 0.12 0.00 -0.02 -0.07 -0.08 0.06 23 1 0.01 -0.01 0.01 -0.06 0.20 -0.08 -0.06 0.13 -0.06 24 1 -0.20 0.10 -0.07 0.04 0.00 -0.10 0.30 -0.16 -0.11 25 1 0.26 0.11 -0.37 -0.08 0.05 0.05 0.05 -0.02 -0.11 26 1 -0.04 -0.17 -0.04 -0.05 -0.13 -0.20 0.08 0.40 0.19 27 1 0.04 0.22 -0.16 -0.14 0.00 0.12 0.13 -0.02 -0.14 28 1 0.01 0.07 0.05 0.15 -0.22 -0.18 0.09 -0.12 -0.10 29 1 0.19 -0.11 -0.14 -0.45 0.27 0.19 0.24 -0.06 -0.13 30 1 -0.03 -0.08 0.02 -0.05 -0.10 0.12 0.05 0.03 0.00 25 26 27 A A A Frequencies -- 915.8079 933.5401 936.4606 Red. masses -- 1.8621 1.7285 2.0239 Frc consts -- 0.9202 0.8875 1.0457 IR Inten -- 6.5679 17.4747 2.3309 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.02 -0.01 -0.03 -0.09 -0.02 -0.04 -0.10 2 6 0.01 0.03 -0.07 0.03 -0.01 0.02 -0.01 -0.03 0.02 3 6 -0.04 -0.09 0.08 -0.05 0.08 0.04 -0.05 0.13 -0.01 4 6 0.01 -0.02 -0.03 0.01 -0.04 -0.07 0.04 0.03 -0.02 5 6 0.01 0.01 -0.06 0.09 -0.04 0.02 0.12 -0.06 0.06 6 6 -0.06 -0.01 0.07 -0.03 0.01 0.05 -0.03 -0.04 0.03 7 1 -0.08 0.22 -0.06 0.05 0.26 0.03 0.03 0.12 0.01 8 1 -0.05 -0.10 0.05 -0.03 -0.14 0.28 -0.02 -0.19 0.32 9 1 0.14 -0.12 -0.10 0.05 -0.04 -0.04 0.05 -0.10 -0.10 10 6 0.01 0.01 0.05 0.02 0.02 -0.01 -0.02 -0.02 -0.02 11 6 0.02 -0.04 0.07 -0.08 -0.04 -0.03 0.05 0.11 0.02 12 6 0.00 -0.06 -0.06 0.04 0.00 0.01 -0.03 -0.01 -0.01 13 6 0.06 0.04 -0.05 0.04 0.02 -0.01 -0.03 -0.03 0.01 14 6 -0.01 0.05 0.03 -0.07 -0.06 -0.02 0.05 0.05 0.04 15 6 -0.09 0.03 0.01 0.03 0.01 0.02 -0.01 -0.05 -0.05 16 1 -0.12 0.00 0.14 0.11 -0.07 0.23 -0.22 0.15 -0.29 17 1 0.07 -0.14 -0.04 -0.03 0.22 -0.05 0.00 -0.21 0.07 18 1 0.05 0.16 -0.02 0.03 -0.04 -0.02 -0.04 0.07 0.02 19 1 0.08 -0.13 -0.04 -0.08 0.30 -0.04 0.07 -0.29 0.05 20 1 -0.07 0.25 -0.06 0.00 0.17 0.02 -0.02 0.11 -0.02 21 1 -0.07 0.22 -0.07 -0.09 0.21 -0.07 -0.10 0.14 -0.06 22 1 -0.02 -0.09 0.07 -0.15 -0.18 0.18 0.00 -0.03 0.06 23 1 -0.13 0.24 -0.11 0.01 0.18 0.02 0.00 0.06 0.04 24 1 -0.22 0.09 0.03 0.19 -0.08 0.23 -0.22 0.08 -0.16 25 1 0.07 -0.08 -0.01 -0.03 0.21 -0.03 0.03 -0.22 0.05 26 1 0.04 -0.01 0.03 -0.07 -0.17 0.00 0.03 0.08 0.02 27 1 0.13 -0.14 -0.04 -0.05 0.28 -0.07 -0.04 -0.27 0.13 28 1 0.20 -0.25 -0.20 -0.06 0.04 -0.02 -0.17 0.16 0.07 29 1 0.36 -0.24 -0.13 -0.02 0.15 -0.03 -0.10 -0.17 0.10 30 1 0.04 0.02 0.05 -0.09 -0.18 0.04 -0.10 -0.14 0.00 28 29 30 A A A Frequencies -- 960.3255 994.1504 1022.6552 Red. masses -- 2.0971 1.6286 2.2217 Frc consts -- 1.1395 0.9484 1.3689 IR Inten -- 13.3544 7.2740 5.9294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.01 0.02 0.04 0.02 -0.03 -0.01 -0.06 2 6 -0.02 0.00 0.00 0.01 0.01 0.02 -0.05 0.02 0.00 3 6 -0.05 -0.04 -0.08 -0.01 -0.05 -0.02 0.02 0.01 0.02 4 6 0.05 0.15 0.07 0.00 0.04 0.01 -0.01 -0.01 -0.01 5 6 0.09 -0.05 0.08 0.01 -0.01 0.02 0.00 0.03 0.02 6 6 -0.06 -0.12 -0.03 -0.02 -0.02 -0.02 0.03 -0.05 0.01 7 1 -0.09 -0.13 -0.07 0.00 -0.04 0.00 0.05 0.01 0.03 8 1 -0.02 -0.17 0.21 0.00 -0.02 0.02 0.04 0.19 0.03 9 1 -0.04 -0.22 -0.29 -0.07 -0.04 -0.09 0.10 -0.04 0.04 10 6 -0.01 0.00 0.03 0.05 0.04 -0.06 -0.04 0.02 0.01 11 6 0.00 -0.09 -0.01 0.01 0.05 0.07 -0.05 -0.08 0.12 12 6 0.02 0.01 0.01 -0.05 -0.01 -0.06 0.09 0.01 -0.13 13 6 -0.01 0.01 -0.01 0.03 0.03 0.06 -0.12 0.06 0.07 14 6 0.02 0.00 -0.03 -0.05 -0.09 0.02 0.11 -0.09 -0.01 15 6 0.00 0.06 0.04 0.06 -0.06 -0.05 0.00 0.03 -0.03 16 1 0.20 -0.12 0.10 -0.41 0.17 0.15 0.00 -0.06 0.17 17 1 -0.02 0.08 0.00 0.11 -0.06 -0.13 -0.07 0.00 0.04 18 1 0.07 -0.05 -0.01 -0.24 0.14 0.01 -0.31 0.42 0.05 19 1 -0.05 0.06 0.05 0.12 0.13 -0.22 0.09 -0.07 -0.02 20 1 -0.12 0.04 -0.15 -0.05 -0.02 -0.05 0.07 -0.02 0.05 21 1 -0.09 -0.01 -0.05 -0.02 -0.04 -0.01 0.02 -0.01 0.02 22 1 0.09 0.43 -0.28 -0.05 0.15 -0.08 -0.05 -0.01 0.02 23 1 -0.14 -0.19 -0.07 -0.01 -0.05 -0.01 0.09 0.06 0.04 24 1 0.11 -0.02 -0.11 -0.01 -0.05 0.46 0.21 -0.10 -0.16 25 1 -0.04 0.08 0.01 0.13 0.02 -0.13 0.01 -0.05 -0.03 26 1 0.02 0.03 -0.08 0.02 0.05 0.15 0.14 0.26 -0.45 27 1 0.03 0.10 -0.06 0.20 -0.19 -0.11 -0.14 0.04 0.18 28 1 -0.26 -0.04 -0.07 -0.10 -0.07 -0.07 0.10 0.02 0.04 29 1 0.17 0.02 -0.06 -0.19 0.22 -0.03 0.07 0.05 -0.09 30 1 -0.13 0.12 0.00 -0.10 0.00 0.08 -0.09 -0.09 0.02 31 32 33 A A A Frequencies -- 1035.3849 1057.3867 1063.3706 Red. masses -- 1.9277 1.7645 1.0682 Frc consts -- 1.2176 1.1623 0.7117 IR Inten -- 5.6668 0.5386 0.5707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 0.05 0.04 -0.05 0.01 0.00 0.01 2 6 -0.01 0.07 0.01 0.00 -0.03 0.08 0.02 0.00 0.01 3 6 0.07 -0.06 0.06 0.07 -0.01 -0.08 0.00 -0.01 -0.01 4 6 -0.07 -0.01 -0.05 -0.08 -0.06 0.08 -0.01 0.00 0.00 5 6 0.04 0.09 0.08 0.05 0.05 -0.10 0.00 -0.01 0.00 6 6 0.03 -0.14 -0.02 -0.07 0.01 0.08 -0.01 0.01 0.00 7 1 0.14 -0.01 0.10 -0.21 -0.16 -0.07 -0.02 0.00 -0.01 8 1 0.11 0.56 0.18 -0.03 0.10 0.15 -0.01 -0.05 0.00 9 1 0.12 -0.12 -0.03 0.39 0.01 0.25 -0.03 0.01 -0.02 10 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.01 11 6 0.03 0.00 -0.04 -0.01 0.01 0.00 -0.01 0.00 -0.01 12 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.02 0.00 -0.01 13 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.02 0.00 14 6 -0.03 0.02 0.01 0.00 -0.01 0.01 -0.03 0.00 0.02 15 6 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.02 0.02 0.00 16 1 0.10 -0.03 -0.10 -0.03 0.02 0.02 0.37 -0.12 -0.30 17 1 0.02 -0.04 0.01 0.00 0.02 0.00 -0.04 -0.15 0.09 18 1 0.10 -0.12 -0.01 0.00 0.01 0.00 -0.09 0.17 0.01 19 1 0.02 -0.01 -0.04 -0.02 0.01 0.02 0.20 -0.04 -0.24 20 1 0.02 -0.05 -0.02 -0.29 0.17 -0.26 -0.02 0.01 -0.02 21 1 -0.01 -0.05 0.02 -0.19 -0.01 -0.23 -0.01 0.00 -0.01 22 1 -0.36 0.22 -0.05 0.09 -0.01 -0.06 -0.01 0.02 -0.01 23 1 0.19 0.13 0.08 -0.16 -0.31 -0.07 -0.03 -0.03 -0.02 24 1 -0.09 0.04 0.09 0.01 -0.01 0.01 -0.19 0.06 0.30 25 1 0.01 -0.02 0.01 -0.01 0.01 0.01 0.10 -0.25 -0.01 26 1 -0.02 -0.02 0.10 -0.01 -0.02 0.02 0.01 0.03 0.00 27 1 0.03 -0.03 -0.03 -0.01 0.01 0.00 -0.38 0.14 0.34 28 1 0.25 -0.06 0.02 0.27 0.22 0.26 -0.03 -0.01 -0.01 29 1 -0.01 -0.03 0.02 -0.01 -0.01 0.01 0.09 0.23 -0.17 30 1 -0.33 0.01 0.00 -0.04 -0.03 0.02 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 1084.1715 1101.5217 1106.7079 Red. masses -- 1.5007 1.3542 1.6242 Frc consts -- 1.0393 0.9681 1.1721 IR Inten -- 4.9880 1.3734 13.6827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 0.01 0.02 0.00 -0.02 0.07 2 6 0.01 0.00 0.00 0.10 0.00 -0.04 0.12 -0.02 0.04 3 6 0.00 -0.01 0.00 0.01 0.00 0.04 0.05 -0.03 0.00 4 6 -0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.06 0.01 -0.04 5 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 0.03 6 6 -0.01 0.00 -0.01 -0.05 0.04 0.01 -0.04 0.01 -0.05 7 1 0.02 -0.01 0.01 0.16 -0.17 0.09 -0.09 0.13 -0.05 8 1 0.00 0.01 0.01 0.01 0.10 0.05 -0.01 -0.05 0.04 9 1 -0.02 0.00 -0.02 0.13 0.07 0.18 -0.38 -0.05 -0.32 10 6 0.02 -0.03 -0.01 0.04 -0.02 0.02 0.06 -0.02 0.01 11 6 -0.01 0.00 0.09 -0.05 0.04 -0.02 -0.06 0.05 -0.02 12 6 -0.02 0.06 -0.08 0.02 0.00 0.01 0.03 0.00 0.01 13 6 0.08 -0.08 0.02 -0.04 0.01 0.00 -0.06 0.02 0.00 14 6 -0.08 0.03 0.03 0.04 -0.01 0.01 0.05 -0.01 0.01 15 6 0.00 0.01 -0.04 -0.02 -0.02 -0.03 -0.02 -0.04 -0.04 16 1 0.17 -0.06 -0.21 -0.08 0.05 0.05 -0.13 0.07 0.08 17 1 0.13 0.11 -0.21 -0.04 0.08 0.01 -0.05 0.10 0.02 18 1 -0.20 0.26 0.01 -0.01 0.07 0.01 -0.03 0.10 0.02 19 1 -0.30 0.11 0.28 0.00 -0.05 0.05 -0.01 -0.07 0.07 20 1 -0.02 0.00 -0.02 -0.34 -0.02 -0.32 0.08 0.05 0.08 21 1 -0.01 -0.01 -0.01 -0.09 -0.30 -0.09 0.00 0.20 0.03 22 1 -0.04 0.04 -0.02 -0.15 0.14 -0.06 -0.21 0.12 -0.04 23 1 0.01 0.01 0.00 0.28 0.15 0.14 -0.31 -0.12 -0.16 24 1 0.36 -0.11 -0.40 -0.03 0.00 -0.04 -0.02 0.00 -0.05 25 1 0.14 -0.11 -0.07 -0.06 0.01 0.04 -0.07 0.00 0.06 26 1 -0.08 -0.19 0.33 -0.04 -0.10 0.00 -0.05 -0.13 0.02 27 1 -0.06 -0.04 0.13 -0.13 0.12 0.07 -0.17 0.16 0.08 28 1 0.01 -0.01 -0.01 -0.38 -0.18 -0.22 0.37 0.09 0.15 29 1 -0.02 -0.05 0.00 0.02 -0.17 0.03 -0.02 -0.20 0.06 30 1 0.00 0.01 0.01 0.08 0.03 -0.02 -0.02 0.19 -0.07 37 38 39 A A A Frequencies -- 1121.3212 1145.2471 1160.4798 Red. masses -- 1.1823 1.5400 1.2331 Frc consts -- 0.8759 1.1901 0.9785 IR Inten -- 3.3336 0.3511 1.2283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.03 -0.01 2 6 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.02 0.00 3 6 0.07 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.03 4 6 -0.04 0.04 0.01 0.01 0.00 0.01 0.00 -0.01 0.01 5 6 0.02 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.02 0.06 6 6 -0.01 0.02 0.05 0.01 -0.01 0.00 0.03 -0.03 -0.03 7 1 -0.24 0.20 -0.13 -0.01 0.01 -0.01 -0.20 0.21 -0.11 8 1 0.08 0.47 0.18 0.00 -0.01 -0.01 0.00 0.01 0.01 9 1 -0.29 -0.09 -0.31 0.04 0.00 0.03 0.14 0.05 0.18 10 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.08 0.01 0.00 0.03 12 6 0.00 0.00 0.00 0.04 0.05 0.13 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 -0.02 -0.04 -0.06 -0.08 0.00 -0.01 14 6 0.00 0.00 0.00 -0.01 -0.01 0.08 0.05 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 0.00 0.00 16 1 0.01 0.00 0.00 -0.05 0.00 0.18 0.09 -0.02 -0.12 17 1 0.00 0.00 0.00 -0.11 0.09 0.21 0.08 0.30 -0.23 18 1 0.00 0.00 0.00 -0.12 0.56 0.04 -0.01 0.05 0.01 19 1 -0.01 0.00 0.01 -0.02 -0.09 0.09 0.13 -0.08 -0.11 20 1 0.09 0.14 0.13 0.03 -0.01 0.02 -0.05 -0.09 -0.09 21 1 -0.11 -0.31 -0.14 0.01 0.01 0.01 0.09 0.17 0.14 22 1 0.28 -0.26 0.10 0.04 -0.03 0.01 0.22 -0.30 0.15 23 1 0.14 -0.05 0.05 0.00 -0.01 0.00 -0.02 -0.09 -0.02 24 1 0.00 0.00 0.00 0.03 -0.03 0.01 -0.11 0.04 0.06 25 1 0.00 0.00 0.00 0.07 -0.47 0.12 -0.12 0.07 0.05 26 1 0.00 0.01 0.00 -0.05 -0.09 0.02 -0.14 -0.35 0.27 27 1 0.01 0.00 0.00 0.28 0.02 -0.34 0.03 -0.03 0.01 28 1 -0.18 -0.06 -0.09 -0.03 -0.01 -0.02 -0.18 -0.07 -0.09 29 1 -0.01 0.00 0.00 0.03 0.13 -0.16 0.01 -0.02 0.01 30 1 0.11 -0.07 0.02 -0.01 -0.03 0.02 -0.22 0.15 -0.03 40 41 42 A A A Frequencies -- 1162.8055 1165.6571 1175.1317 Red. masses -- 1.7646 1.6443 1.3553 Frc consts -- 1.4058 1.3164 1.1027 IR Inten -- 3.6738 1.0160 1.0413 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 -0.01 0.00 2 6 -0.03 0.00 0.00 0.05 0.01 0.01 0.01 0.04 -0.01 3 6 0.00 0.01 0.01 0.03 -0.03 -0.02 0.07 -0.02 -0.03 4 6 -0.01 0.01 0.01 -0.02 0.00 -0.01 -0.11 -0.02 0.08 5 6 0.01 -0.02 -0.06 -0.01 0.01 0.06 0.03 0.03 -0.05 6 6 -0.01 0.02 0.03 0.01 -0.01 -0.03 0.01 -0.01 0.00 7 1 0.10 -0.17 0.06 -0.19 0.21 -0.10 -0.25 -0.05 -0.06 8 1 -0.02 -0.08 -0.02 -0.01 -0.05 0.00 -0.09 -0.40 -0.02 9 1 -0.08 -0.05 -0.13 0.08 0.05 0.14 0.01 -0.02 -0.03 10 6 0.01 0.02 -0.01 0.02 0.01 0.01 0.01 0.00 0.00 11 6 -0.04 -0.03 0.08 -0.07 -0.01 0.02 0.01 0.00 -0.02 12 6 0.07 0.12 -0.06 0.03 0.11 -0.04 -0.01 -0.02 0.01 13 6 -0.07 -0.14 -0.02 0.06 -0.12 0.00 0.01 0.02 0.00 14 6 0.00 0.04 0.02 -0.08 0.04 0.02 0.00 -0.01 0.00 15 6 0.00 0.01 0.02 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 16 1 0.06 -0.04 -0.04 -0.12 0.03 0.16 0.01 0.00 0.00 17 1 0.05 0.33 -0.17 -0.08 -0.16 0.18 0.00 -0.03 0.01 18 1 0.09 -0.18 -0.01 0.07 -0.23 -0.02 -0.02 0.03 0.00 19 1 0.31 -0.21 -0.31 0.04 -0.05 -0.07 -0.04 0.02 0.04 20 1 0.12 0.07 0.15 -0.12 -0.08 -0.15 0.25 0.06 0.25 21 1 -0.07 -0.08 -0.11 0.07 0.15 0.11 0.00 0.38 -0.02 22 1 -0.15 0.24 -0.12 0.11 -0.20 0.10 -0.08 0.13 -0.08 23 1 0.09 0.06 0.05 -0.02 -0.07 -0.02 0.53 0.06 0.24 24 1 -0.18 0.08 0.14 0.02 0.00 0.02 0.03 -0.01 -0.03 25 1 -0.15 0.00 0.08 0.05 -0.08 -0.01 0.01 0.01 -0.01 26 1 -0.05 -0.13 0.06 0.16 0.41 -0.34 0.00 0.00 0.00 27 1 0.20 0.00 -0.18 -0.02 0.14 -0.05 -0.05 0.00 0.04 28 1 0.09 0.03 0.05 -0.16 -0.07 -0.08 -0.24 -0.05 -0.07 29 1 -0.03 -0.04 0.07 -0.08 -0.20 0.15 -0.02 -0.06 0.04 30 1 0.14 -0.15 0.06 -0.17 0.14 -0.03 -0.04 0.01 0.00 43 44 45 A A A Frequencies -- 1198.5257 1201.3210 1212.2595 Red. masses -- 1.3646 1.6272 1.4587 Frc consts -- 1.1550 1.3836 1.2630 IR Inten -- 3.8198 0.9386 4.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.05 -0.02 0.03 2 6 -0.01 0.00 -0.01 -0.05 -0.01 0.00 -0.02 -0.06 -0.03 3 6 0.02 0.00 0.00 0.09 -0.02 0.01 0.01 0.03 0.01 4 6 -0.02 0.01 -0.01 -0.07 0.11 -0.06 -0.03 -0.04 0.03 5 6 0.00 -0.01 0.02 -0.03 -0.11 0.07 0.01 0.08 0.03 6 6 0.01 0.00 -0.01 0.02 0.03 0.00 -0.03 -0.02 -0.06 7 1 -0.06 0.07 -0.03 -0.28 0.43 -0.17 0.03 -0.08 0.06 8 1 -0.01 -0.05 -0.01 -0.05 -0.27 -0.06 0.02 0.15 0.03 9 1 0.00 0.01 0.01 0.11 0.04 0.12 -0.29 -0.04 -0.23 10 6 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.03 -0.05 -0.02 11 6 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.01 0.01 12 6 0.00 0.01 -0.03 0.00 -0.02 0.01 0.01 0.01 0.00 13 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 14 6 0.05 -0.02 0.12 -0.01 0.00 -0.03 0.00 0.03 -0.04 15 6 -0.02 0.00 -0.11 0.00 0.01 0.03 0.00 -0.02 0.09 16 1 -0.01 0.00 -0.02 0.06 -0.02 -0.05 -0.12 0.04 0.06 17 1 0.03 0.04 -0.07 0.00 -0.02 0.01 0.02 0.05 -0.02 18 1 0.16 -0.31 -0.01 -0.03 0.08 0.00 0.01 0.00 0.00 19 1 -0.25 -0.07 0.46 0.06 0.02 -0.11 0.06 0.04 -0.10 20 1 -0.05 -0.03 -0.06 -0.22 -0.17 -0.22 -0.30 -0.04 -0.37 21 1 0.01 0.04 0.03 0.01 -0.15 0.08 0.04 0.39 0.08 22 1 -0.02 0.01 0.00 -0.14 0.15 -0.06 0.08 -0.11 0.05 23 1 0.06 0.02 0.02 0.18 0.11 0.03 0.23 0.09 0.11 24 1 -0.18 0.04 0.17 0.04 -0.01 -0.05 0.02 0.01 -0.13 25 1 -0.12 0.22 0.06 0.02 -0.02 -0.01 0.08 -0.17 -0.03 26 1 0.03 0.08 -0.05 -0.02 -0.05 0.03 -0.01 -0.02 -0.01 27 1 -0.02 0.01 0.03 0.09 -0.07 -0.07 0.05 -0.03 -0.03 28 1 0.04 0.02 0.03 0.29 0.11 0.17 0.03 0.06 0.06 29 1 0.16 0.40 -0.44 -0.02 0.00 0.05 0.11 0.31 -0.18 30 1 0.07 -0.05 0.01 0.24 -0.21 0.05 0.21 -0.09 0.01 46 47 48 A A A Frequencies -- 1223.6485 1234.1858 1243.8941 Red. masses -- 1.2356 1.1640 1.3637 Frc consts -- 1.0901 1.0447 1.2432 IR Inten -- 1.6193 2.8438 1.3433 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 2 6 -0.01 -0.02 -0.01 0.02 0.01 0.00 -0.02 0.01 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 7 1 0.06 -0.09 0.05 -0.03 0.04 -0.02 0.03 -0.06 0.02 8 1 0.01 0.08 0.00 -0.01 -0.03 0.01 0.01 0.05 0.00 9 1 -0.15 -0.02 -0.12 0.08 0.01 0.05 -0.02 -0.04 -0.09 10 6 -0.01 0.05 0.01 0.01 -0.06 -0.02 0.00 0.02 0.03 11 6 -0.03 -0.01 0.02 -0.03 0.02 0.00 0.08 -0.02 -0.07 12 6 -0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.05 -0.01 0.03 13 6 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 -0.02 -0.04 14 6 0.00 -0.03 0.04 -0.01 0.04 0.05 -0.05 0.01 0.08 15 6 0.02 0.05 -0.08 0.00 -0.04 0.04 0.01 0.02 -0.05 16 1 0.30 -0.11 -0.27 -0.10 0.04 -0.05 -0.09 0.04 0.37 17 1 -0.11 -0.28 0.22 -0.13 -0.29 0.25 0.13 0.21 -0.26 18 1 -0.06 0.10 0.01 -0.01 0.10 0.01 0.00 0.06 -0.01 19 1 0.04 -0.07 -0.01 0.26 -0.18 -0.23 0.22 -0.27 -0.18 20 1 -0.15 -0.02 -0.19 0.09 0.02 0.11 -0.08 -0.10 -0.09 21 1 0.03 0.22 0.05 -0.02 -0.11 -0.03 0.03 0.15 0.04 22 1 0.05 -0.06 0.03 -0.02 0.02 -0.01 0.03 -0.02 0.01 23 1 0.02 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.03 0.00 24 1 0.04 -0.02 0.12 0.29 -0.06 -0.28 0.30 -0.09 -0.05 25 1 -0.16 0.39 0.05 -0.18 0.41 0.03 -0.16 0.21 0.08 26 1 -0.02 -0.06 0.04 -0.05 -0.10 0.10 0.02 0.10 -0.04 27 1 0.20 -0.04 -0.22 0.05 0.05 -0.08 -0.30 -0.10 0.34 28 1 -0.02 0.01 0.01 -0.03 -0.01 -0.02 0.02 -0.01 -0.01 29 1 -0.10 -0.28 0.21 0.13 0.31 -0.25 -0.04 -0.09 0.06 30 1 0.16 -0.12 0.04 -0.12 0.09 -0.02 0.15 -0.15 0.05 49 50 51 A A A Frequencies -- 1255.5728 1260.2729 1266.8003 Red. masses -- 1.5935 1.2106 1.1102 Frc consts -- 1.4801 1.1329 1.0497 IR Inten -- 3.4775 46.5523 16.1176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.04 0.02 -0.01 0.02 -0.01 0.00 -0.01 2 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.09 -0.01 0.04 -0.04 0.02 -0.01 -0.02 0.08 0.02 4 6 -0.07 0.08 -0.02 0.03 -0.03 0.01 -0.02 0.01 -0.01 5 6 0.00 -0.10 -0.04 0.01 0.05 0.02 0.00 -0.01 -0.01 6 6 0.05 0.05 0.05 -0.08 0.07 -0.01 0.02 -0.01 0.00 7 1 0.20 -0.39 0.11 -0.09 0.07 -0.06 0.01 0.04 0.02 8 1 0.01 0.08 0.05 0.01 0.03 0.01 -0.04 -0.05 0.08 9 1 0.21 -0.10 -0.16 0.46 -0.27 -0.42 -0.06 0.03 0.05 10 6 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 16 1 -0.05 0.01 -0.08 0.02 -0.01 0.00 0.01 0.00 -0.01 17 1 -0.04 -0.02 0.05 0.00 -0.01 0.01 -0.04 0.01 0.03 18 1 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 -0.03 0.05 0.02 -0.02 0.01 0.02 0.00 0.01 0.00 20 1 -0.05 -0.32 0.02 -0.03 -0.63 0.20 -0.01 0.06 -0.04 21 1 0.06 0.46 0.07 -0.03 -0.09 -0.02 0.07 0.00 0.05 22 1 0.02 -0.08 0.06 -0.03 -0.03 0.05 -0.01 0.04 -0.03 23 1 -0.36 -0.09 -0.18 0.13 -0.06 0.10 0.05 -0.63 0.27 24 1 -0.03 0.01 -0.06 -0.02 0.01 0.03 0.00 0.00 -0.01 25 1 0.05 -0.07 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 26 1 0.00 -0.02 0.04 0.00 0.00 -0.01 0.02 0.01 0.04 27 1 0.04 0.07 -0.06 0.00 -0.01 0.00 0.01 -0.01 -0.01 28 1 -0.24 -0.09 -0.09 0.12 -0.02 -0.04 0.35 -0.32 -0.50 29 1 0.02 0.09 -0.07 -0.01 -0.03 0.02 0.01 0.02 -0.01 30 1 0.08 -0.09 0.01 -0.01 0.02 0.00 0.05 -0.05 0.01 52 53 54 A A A Frequencies -- 1282.8467 1286.4614 1288.0880 Red. masses -- 1.1009 1.1199 1.0944 Frc consts -- 1.0675 1.0920 1.0698 IR Inten -- 25.8255 22.2495 24.5559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.01 0.01 0.01 -0.01 0.00 4 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.05 -0.04 0.00 5 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.05 6 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 7 1 0.03 0.02 0.03 0.04 -0.04 0.03 0.28 0.34 0.26 8 1 -0.02 -0.01 0.06 0.02 -0.02 -0.04 -0.18 -0.08 0.43 9 1 0.00 0.00 0.00 0.02 0.01 0.02 0.03 -0.03 -0.05 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 12 6 -0.02 0.06 0.04 -0.01 0.03 0.03 0.00 0.00 -0.01 13 6 -0.04 -0.03 0.02 0.05 0.04 -0.03 0.01 0.00 0.00 14 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.06 0.08 -0.02 0.02 0.01 0.00 0.04 17 1 0.39 -0.35 -0.14 0.35 -0.21 -0.17 -0.03 0.01 0.02 18 1 0.35 0.23 0.13 -0.45 -0.21 -0.15 -0.07 -0.02 -0.02 19 1 -0.03 0.02 0.03 0.00 -0.06 0.02 0.00 0.04 0.00 20 1 0.00 0.00 0.00 0.02 0.01 0.03 -0.02 -0.06 0.00 21 1 0.05 0.00 0.03 -0.05 0.00 -0.04 0.38 -0.13 0.24 22 1 0.03 0.01 -0.03 0.02 -0.03 0.01 0.35 0.13 -0.35 23 1 -0.01 -0.03 0.01 -0.03 -0.03 0.00 -0.03 0.06 -0.04 24 1 -0.05 0.02 0.03 0.07 -0.01 0.04 -0.04 0.01 -0.02 25 1 0.16 0.16 -0.38 -0.21 -0.13 0.47 -0.04 0.00 0.07 26 1 -0.24 -0.31 -0.36 -0.17 -0.19 -0.35 0.01 0.01 0.03 27 1 -0.02 -0.02 0.03 0.05 -0.08 -0.03 -0.01 -0.03 0.01 28 1 0.02 -0.01 -0.02 0.00 -0.02 -0.03 -0.05 0.03 0.05 29 1 -0.01 0.00 0.01 0.01 0.03 -0.02 0.00 0.00 0.00 30 1 -0.02 0.02 -0.01 -0.07 0.07 -0.02 -0.01 0.01 0.00 55 56 57 A A A Frequencies -- 1291.7152 1292.0229 1299.2631 Red. masses -- 1.2148 1.2938 1.2363 Frc consts -- 1.1942 1.2725 1.2296 IR Inten -- 5.7869 14.6807 35.7519 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.02 0.01 -0.02 -0.04 0.02 -0.02 2 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.00 0.03 0.02 3 6 0.03 0.01 0.02 -0.04 -0.02 -0.02 -0.03 -0.01 -0.02 4 6 -0.06 0.01 -0.02 0.07 0.01 0.02 0.01 -0.05 0.02 5 6 0.03 -0.01 0.04 -0.04 -0.02 -0.06 -0.01 -0.01 0.03 6 6 -0.02 0.00 -0.01 0.03 0.00 0.03 0.03 -0.01 0.02 7 1 0.18 0.04 0.14 -0.27 -0.19 -0.23 0.05 0.26 0.08 8 1 0.09 -0.05 -0.23 -0.09 0.09 0.28 0.12 0.09 -0.29 9 1 0.04 0.01 0.05 -0.05 -0.01 -0.03 -0.01 -0.01 -0.02 10 6 -0.02 0.00 0.00 0.02 -0.01 0.00 0.03 -0.01 0.01 11 6 -0.01 0.03 -0.04 -0.01 0.01 -0.04 0.04 -0.04 -0.01 12 6 0.01 0.03 -0.03 0.01 0.06 -0.03 -0.01 0.04 0.00 13 6 0.00 -0.05 0.01 0.02 -0.03 0.01 0.02 -0.04 0.00 14 6 0.02 -0.01 -0.01 0.03 -0.01 -0.02 0.03 -0.02 0.00 15 6 0.01 0.01 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 16 1 0.29 -0.05 0.44 0.06 0.00 0.30 -0.31 0.07 -0.08 17 1 -0.13 -0.03 0.12 -0.05 -0.17 0.13 0.02 -0.13 0.05 18 1 -0.03 0.09 0.02 -0.18 0.02 -0.03 -0.17 0.08 -0.02 19 1 -0.02 0.17 0.00 -0.04 0.24 0.01 0.00 0.33 -0.05 20 1 0.05 0.02 0.06 -0.06 0.00 -0.08 -0.02 -0.04 -0.03 21 1 -0.25 0.04 -0.16 0.30 0.00 0.19 -0.23 0.13 -0.12 22 1 0.18 -0.06 -0.07 -0.30 0.03 0.19 0.13 0.12 -0.20 23 1 -0.04 -0.03 -0.01 0.08 0.05 0.02 0.01 -0.04 0.01 24 1 -0.20 0.05 -0.02 -0.26 0.05 -0.08 -0.30 0.05 -0.16 25 1 -0.03 0.12 -0.03 -0.09 0.08 0.12 -0.11 0.12 0.12 26 1 0.02 -0.01 0.15 -0.06 -0.12 0.11 -0.06 -0.09 0.04 27 1 -0.05 -0.51 0.09 -0.09 -0.21 0.10 -0.10 0.34 0.06 28 1 0.00 -0.02 -0.02 0.04 0.04 0.05 -0.01 -0.01 -0.01 29 1 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 -0.04 0.03 30 1 -0.09 0.09 -0.03 0.04 -0.04 0.00 0.17 -0.16 0.05 58 59 60 A A A Frequencies -- 1304.2183 1308.6234 1316.1093 Red. masses -- 1.3607 1.4861 1.5067 Frc consts -- 1.3636 1.4994 1.5377 IR Inten -- 9.0005 8.9685 15.1800 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.03 0.03 -0.01 -0.02 0.00 -0.01 2 6 -0.01 -0.03 -0.02 -0.01 0.04 0.02 0.03 0.01 0.02 3 6 0.04 0.01 0.03 0.09 0.02 0.03 -0.01 0.01 -0.01 4 6 -0.04 0.05 -0.03 0.00 -0.06 -0.01 0.05 -0.06 0.03 5 6 0.02 0.03 0.00 0.02 0.13 0.03 -0.03 -0.03 -0.01 6 6 -0.04 0.00 -0.03 -0.03 -0.06 -0.06 0.03 0.02 0.03 7 1 0.03 -0.24 -0.02 -0.10 0.04 -0.08 -0.10 0.21 -0.04 8 1 -0.08 -0.15 0.15 -0.07 -0.25 0.02 0.06 0.17 -0.09 9 1 0.02 0.01 0.04 0.04 -0.02 0.01 -0.02 -0.01 -0.04 10 6 -0.04 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 11 6 0.03 -0.02 0.02 0.00 0.01 -0.01 -0.07 0.06 0.03 12 6 -0.03 -0.04 0.04 0.01 0.01 -0.01 0.01 -0.05 0.03 13 6 0.03 -0.05 -0.02 -0.01 0.01 0.00 -0.02 0.06 -0.02 14 6 0.01 -0.03 0.06 0.00 0.00 0.00 -0.03 -0.04 0.11 15 6 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 16 1 -0.09 0.01 -0.17 0.04 -0.01 0.07 0.31 -0.06 -0.01 17 1 0.08 0.18 -0.17 0.01 -0.05 0.02 0.10 0.09 -0.12 18 1 -0.04 0.19 0.01 0.02 -0.06 -0.01 0.18 -0.21 -0.01 19 1 0.11 0.44 -0.19 0.00 0.03 -0.01 0.17 0.29 -0.23 20 1 0.05 0.05 0.05 0.07 0.01 0.06 -0.05 -0.04 -0.04 21 1 0.09 -0.14 0.03 0.03 -0.28 -0.01 -0.05 0.13 -0.01 22 1 -0.04 -0.17 0.18 -0.16 -0.02 0.07 -0.09 0.22 -0.15 23 1 -0.02 -0.01 0.00 -0.36 -0.09 -0.18 -0.05 -0.02 -0.03 24 1 -0.33 0.03 -0.32 0.00 0.00 -0.03 -0.05 -0.05 -0.42 25 1 -0.09 0.18 0.03 0.02 -0.05 0.00 0.09 -0.18 -0.04 26 1 0.08 0.20 -0.14 -0.03 -0.06 0.01 0.03 0.08 -0.21 27 1 0.05 0.14 -0.04 -0.01 -0.07 0.02 0.11 -0.27 -0.09 28 1 0.03 -0.01 -0.01 -0.35 -0.08 -0.12 -0.10 -0.01 -0.03 29 1 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.03 -0.05 30 1 -0.11 0.12 -0.03 0.49 -0.39 0.12 -0.02 0.00 0.00 61 62 63 A A A Frequencies -- 1328.4629 1340.0647 1352.4557 Red. masses -- 1.5072 1.6824 2.1514 Frc consts -- 1.5671 1.7800 2.3186 IR Inten -- 10.4496 9.9951 11.3883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.04 -0.01 -0.05 0.06 -0.05 0.02 2 6 -0.01 0.01 0.00 0.01 0.01 0.01 -0.06 -0.08 -0.06 3 6 -0.05 -0.04 -0.02 0.00 -0.01 0.00 0.12 0.10 0.07 4 6 -0.04 0.07 -0.03 -0.02 -0.01 -0.01 0.02 -0.07 0.01 5 6 0.02 0.03 0.02 -0.01 0.10 -0.01 -0.02 -0.01 -0.02 6 6 0.00 -0.02 -0.01 0.14 0.01 0.15 0.01 0.03 0.03 7 1 0.15 -0.20 0.08 0.03 -0.04 0.01 -0.15 0.16 -0.09 8 1 -0.04 -0.18 0.02 -0.07 -0.47 -0.20 0.01 0.07 -0.02 9 1 -0.01 -0.01 0.00 -0.27 -0.14 -0.38 -0.07 -0.01 -0.08 10 6 0.03 0.02 0.01 0.01 0.01 -0.01 -0.11 0.03 0.01 11 6 0.02 -0.03 -0.02 -0.01 0.01 0.00 0.10 -0.09 -0.02 12 6 0.03 0.05 -0.05 0.00 -0.01 0.01 0.02 0.05 -0.05 13 6 -0.04 0.09 0.01 0.01 -0.01 0.00 -0.02 0.03 0.01 14 6 -0.03 -0.04 0.09 0.01 0.01 -0.01 -0.02 -0.02 0.04 15 6 0.01 0.01 -0.05 -0.01 -0.03 0.01 0.04 0.06 -0.04 16 1 -0.08 0.01 0.07 0.05 -0.01 -0.01 -0.20 0.02 0.06 17 1 -0.05 -0.21 0.17 0.01 0.03 -0.03 -0.06 -0.14 0.13 18 1 0.17 -0.41 -0.03 -0.02 0.06 0.00 0.05 -0.18 -0.01 19 1 0.11 0.13 -0.14 -0.02 -0.02 0.02 0.04 0.02 -0.06 20 1 0.01 0.01 0.01 -0.28 -0.12 -0.29 -0.09 -0.01 -0.08 21 1 0.00 -0.11 -0.02 -0.09 -0.33 -0.09 -0.01 0.02 0.00 22 1 0.20 -0.26 0.13 0.03 -0.09 0.04 -0.29 0.26 -0.09 23 1 0.14 0.04 0.07 -0.02 0.00 -0.01 -0.20 -0.05 -0.08 24 1 0.04 -0.06 -0.22 0.00 0.01 0.00 0.02 -0.02 0.01 25 1 0.13 -0.30 -0.01 -0.02 0.04 0.00 0.05 -0.12 0.01 26 1 -0.12 -0.28 0.17 0.02 0.05 -0.04 -0.08 -0.22 0.24 27 1 -0.08 0.09 0.06 0.01 -0.03 -0.01 -0.04 0.11 0.06 28 1 0.20 0.03 0.07 -0.02 -0.01 -0.01 -0.25 -0.04 -0.10 29 1 -0.03 -0.07 0.03 0.01 0.03 -0.03 -0.01 -0.02 0.04 30 1 0.02 -0.05 0.03 -0.26 0.15 -0.06 -0.38 0.32 -0.10 64 65 66 A A A Frequencies -- 1419.6322 1526.6408 1639.2481 Red. masses -- 6.7134 7.4877 10.0205 Frc consts -- 7.9715 10.2819 15.8646 IR Inten -- 2.1736 17.6879 17.9607 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.08 0.02 -0.27 0.35 0.03 -0.15 0.27 0.03 2 6 -0.17 0.04 0.00 0.31 -0.37 -0.06 -0.40 -0.39 -0.22 3 6 0.01 0.01 0.02 -0.02 0.05 0.00 0.09 0.12 0.07 4 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.02 -0.04 0.05 -0.05 0.02 0.05 -0.04 0.02 7 1 0.00 0.01 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.02 8 1 0.01 0.08 0.04 -0.01 -0.06 -0.03 0.00 -0.03 -0.02 9 1 -0.07 0.02 0.00 0.21 0.00 0.08 0.10 0.00 0.06 10 6 0.17 0.46 0.03 -0.22 0.24 -0.01 0.53 -0.14 0.07 11 6 0.02 -0.07 -0.04 0.06 -0.08 0.01 -0.13 0.10 -0.01 12 6 0.00 0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 0.02 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.05 0.04 -0.02 -0.01 0.02 0.00 0.01 -0.01 0.00 15 6 -0.17 -0.41 0.06 0.01 -0.17 0.03 0.01 0.06 -0.02 16 1 0.32 -0.10 -0.06 0.09 -0.05 -0.02 -0.01 0.04 -0.01 17 1 -0.02 -0.03 0.03 -0.01 -0.02 0.02 0.00 0.01 0.00 18 1 -0.03 0.05 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 19 1 -0.04 -0.01 0.09 0.02 -0.02 -0.02 0.01 0.02 0.00 20 1 -0.03 0.04 -0.05 0.11 -0.04 0.16 0.07 -0.02 0.09 21 1 0.02 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 22 1 -0.02 0.02 0.00 -0.04 0.02 -0.02 -0.06 0.06 0.01 23 1 -0.11 -0.01 -0.05 0.19 0.09 0.07 0.05 0.10 -0.02 24 1 0.03 -0.03 -0.36 0.03 -0.01 -0.10 -0.01 0.00 0.01 25 1 -0.03 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 -0.04 0.05 0.00 -0.05 0.07 -0.01 0.05 -0.08 27 1 -0.11 0.12 0.08 0.06 -0.03 -0.05 -0.12 0.13 0.09 28 1 -0.11 -0.04 -0.04 0.19 0.12 0.14 0.01 0.06 0.11 29 1 -0.28 0.09 -0.10 -0.03 0.09 -0.10 0.02 -0.12 0.10 30 1 -0.16 -0.04 0.09 0.37 0.05 0.02 -0.14 0.11 0.09 67 68 69 A A A Frequencies -- 2660.9237 2665.0734 2665.7814 Red. masses -- 1.0788 1.0793 1.0794 Frc consts -- 4.5005 4.5166 4.5193 IR Inten -- 11.6984 18.3254 4.3143 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.02 -0.02 0.05 0.01 0.01 -0.03 4 6 0.00 0.00 0.01 0.01 -0.01 -0.04 0.00 0.01 0.02 5 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.03 0.05 -0.01 -0.01 0.01 0.00 0.00 -0.01 7 1 0.08 0.01 -0.10 -0.22 -0.05 0.30 0.14 0.03 -0.19 8 1 -0.26 0.07 -0.10 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.09 0.53 -0.23 0.02 0.12 -0.05 -0.01 -0.06 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.01 12 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.02 13 6 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.01 0.04 14 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 -0.07 0.00 -0.03 -0.10 0.01 17 1 -0.01 -0.01 -0.01 0.16 0.10 0.19 0.25 0.17 0.31 18 1 0.00 0.00 0.01 0.05 0.04 -0.20 0.09 0.06 -0.36 19 1 -0.01 0.00 -0.01 0.08 0.01 0.07 0.13 0.02 0.11 20 1 0.47 -0.14 -0.40 0.11 -0.03 -0.09 -0.05 0.01 0.04 21 1 -0.20 -0.04 0.31 0.02 0.00 -0.04 -0.02 0.00 0.03 22 1 -0.04 -0.05 -0.05 0.13 0.20 0.20 -0.08 -0.12 -0.12 23 1 -0.03 0.02 0.06 0.24 -0.16 -0.41 -0.14 0.09 0.24 24 1 0.00 -0.01 0.00 0.01 0.07 -0.01 0.02 0.12 -0.01 25 1 0.01 0.00 0.01 -0.21 -0.08 -0.12 -0.37 -0.14 -0.21 26 1 -0.01 0.01 0.00 0.19 -0.11 -0.04 0.31 -0.18 -0.06 27 1 0.00 0.00 0.00 -0.07 -0.01 -0.07 -0.11 -0.01 -0.11 28 1 0.00 -0.05 0.03 -0.01 0.38 -0.25 0.01 -0.22 0.14 29 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 30 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 2675.4242 2678.1585 2685.1807 Red. masses -- 1.0836 1.0862 1.0872 Frc consts -- 4.5699 4.5900 4.6186 IR Inten -- 8.2021 13.0051 2.5216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.04 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.02 5 6 0.00 0.00 0.00 0.05 0.00 -0.02 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 7 1 0.02 0.00 -0.03 0.20 0.04 -0.26 0.10 0.02 -0.13 8 1 -0.04 0.01 -0.01 -0.40 0.11 -0.15 0.13 -0.03 0.05 9 1 -0.01 -0.03 0.01 -0.05 -0.27 0.12 0.01 0.06 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 12 6 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.03 14 6 0.03 0.03 0.02 0.00 0.00 0.00 -0.04 -0.04 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 -0.26 0.02 0.01 0.03 0.00 -0.07 -0.30 0.02 17 1 0.22 0.15 0.27 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 18 1 -0.08 -0.06 0.32 0.01 0.01 -0.04 -0.07 -0.05 0.31 19 1 -0.32 -0.04 -0.27 0.02 0.00 0.01 0.38 0.05 0.33 20 1 -0.02 0.01 0.02 -0.18 0.06 0.15 0.03 -0.01 -0.03 21 1 -0.03 0.00 0.04 -0.26 -0.05 0.40 0.06 0.01 -0.09 22 1 -0.01 -0.02 -0.02 -0.12 -0.18 -0.18 -0.08 -0.12 -0.12 23 1 0.01 -0.01 -0.02 0.15 -0.10 -0.26 0.04 -0.03 -0.07 24 1 -0.06 -0.33 0.04 0.00 0.02 0.00 0.09 0.47 -0.05 25 1 0.28 0.11 0.15 -0.03 -0.01 -0.02 0.21 0.08 0.11 26 1 0.32 -0.18 -0.06 -0.04 0.02 0.01 -0.01 0.01 0.00 27 1 -0.24 -0.02 -0.24 0.03 0.00 0.03 -0.24 -0.02 -0.24 28 1 0.00 0.02 -0.01 -0.01 0.29 -0.19 0.00 0.09 -0.06 29 1 0.04 0.03 0.05 0.00 0.00 0.00 -0.05 -0.04 -0.07 30 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 73 74 75 A A A Frequencies -- 2686.3378 2690.0443 2733.8166 Red. masses -- 1.0893 1.0899 1.0699 Frc consts -- 4.6315 4.6467 4.7113 IR Inten -- 67.8634 70.8607 74.1570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 7 1 0.24 0.05 -0.31 -0.01 0.00 0.02 -0.01 0.00 0.01 8 1 0.40 -0.10 0.14 -0.03 0.01 -0.01 0.02 -0.01 0.00 9 1 0.03 0.17 -0.08 0.00 -0.01 0.01 0.04 0.16 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.01 -0.04 -0.04 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 14 6 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 1 0.04 0.14 -0.01 0.12 0.48 -0.03 0.00 -0.01 0.00 17 1 0.01 0.01 0.02 0.17 0.12 0.21 -0.01 -0.01 -0.02 18 1 0.02 0.02 -0.09 -0.07 -0.05 0.30 0.01 0.01 -0.06 19 1 -0.13 -0.02 -0.11 0.14 0.02 0.12 -0.03 -0.01 -0.03 20 1 0.09 -0.03 -0.08 -0.01 0.00 0.01 -0.11 0.02 0.10 21 1 0.18 0.04 -0.28 -0.01 0.00 0.02 -0.02 0.00 0.02 22 1 -0.20 -0.31 -0.31 0.01 0.02 0.02 0.00 0.00 -0.01 23 1 0.11 -0.08 -0.18 -0.01 0.00 0.01 0.00 0.00 -0.01 24 1 -0.03 -0.17 0.02 0.04 0.20 -0.02 0.03 0.11 -0.01 25 1 -0.06 -0.02 -0.03 0.17 0.07 0.09 0.04 0.02 0.03 26 1 0.02 -0.01 0.00 0.36 -0.21 -0.06 0.03 -0.01 0.00 27 1 0.12 0.01 0.12 0.35 0.03 0.36 0.00 0.00 0.00 28 1 -0.01 0.23 -0.16 0.00 -0.02 0.01 0.00 -0.01 0.00 29 1 0.02 0.01 0.02 -0.03 -0.03 -0.04 0.09 0.07 0.12 30 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.22 -0.50 -0.77 76 77 78 A A A Frequencies -- 2735.9592 2739.6791 2741.5401 Red. masses -- 1.0483 1.0447 1.0508 Frc consts -- 4.6231 4.6201 4.6535 IR Inten -- 83.1190 24.5545 16.6908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 -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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.00 -0.03 0.02 0.00 -0.02 -0.01 0.00 0.01 8 1 -0.10 0.02 -0.03 0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.14 0.59 -0.29 0.00 0.01 -0.01 -0.01 -0.04 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 12 6 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.03 0.02 13 6 0.00 0.00 0.00 -0.03 -0.01 0.02 0.04 0.02 -0.02 14 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 -0.02 -0.06 0.00 -0.03 -0.10 0.00 17 1 0.01 0.01 0.01 -0.34 -0.19 -0.37 -0.24 -0.14 -0.27 18 1 -0.01 -0.01 0.05 0.08 0.06 -0.41 -0.09 -0.08 0.53 19 1 0.03 0.01 0.02 0.03 0.01 0.02 0.00 0.01 0.00 20 1 -0.50 0.10 0.43 -0.01 0.00 0.01 0.03 -0.01 -0.03 21 1 0.02 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.02 22 1 0.02 0.03 0.03 0.02 0.03 0.03 0.00 0.00 0.00 23 1 -0.03 0.02 0.06 -0.06 0.03 0.11 -0.09 0.05 0.16 24 1 -0.02 -0.08 0.01 0.00 -0.01 0.00 -0.02 -0.09 0.01 25 1 -0.04 -0.02 -0.03 0.29 0.11 0.19 -0.47 -0.19 -0.30 26 1 -0.02 0.01 0.00 0.52 -0.27 -0.06 0.28 -0.14 -0.03 27 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 0.02 28 1 0.00 0.06 -0.05 0.00 0.11 -0.08 0.00 0.16 -0.12 29 1 -0.07 -0.05 -0.09 -0.04 -0.03 -0.06 0.03 0.02 0.04 30 1 0.04 0.10 0.15 0.01 0.03 0.05 -0.02 -0.04 -0.06 79 80 81 A A A Frequencies -- 2741.7316 2743.3532 2746.2238 Red. masses -- 1.0481 1.0454 1.0548 Frc consts -- 4.6419 4.6353 4.6872 IR Inten -- 62.3146 36.5582 48.3346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 4 6 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 7 1 0.03 0.00 -0.05 0.23 0.03 -0.34 -0.08 -0.01 0.11 8 1 -0.02 0.01 -0.01 0.52 -0.13 0.15 -0.04 0.01 -0.01 9 1 -0.01 -0.05 0.02 0.00 0.01 -0.01 0.02 0.07 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 13 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.02 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.03 16 1 0.01 0.02 0.00 0.00 0.00 0.00 0.05 0.15 0.00 17 1 0.13 0.08 0.15 -0.01 0.00 -0.01 -0.07 -0.04 -0.08 18 1 0.01 0.01 -0.08 -0.01 -0.01 0.04 0.00 0.00 0.00 19 1 -0.06 -0.01 -0.04 -0.04 -0.01 -0.04 -0.32 -0.07 -0.26 20 1 0.04 -0.01 -0.04 -0.04 0.01 0.04 -0.06 0.01 0.05 21 1 0.02 0.00 -0.03 -0.29 -0.04 0.39 0.01 0.00 -0.01 22 1 0.05 0.08 0.08 0.19 0.31 0.34 -0.06 -0.09 -0.10 23 1 -0.30 0.16 0.53 0.03 -0.02 -0.05 0.03 -0.02 -0.06 24 1 0.03 0.12 -0.01 0.02 0.08 -0.01 0.13 0.54 -0.03 25 1 0.08 0.03 0.05 -0.04 -0.01 -0.02 -0.04 -0.02 -0.02 26 1 -0.17 0.09 0.02 0.00 0.00 0.00 0.08 -0.04 -0.01 27 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.11 -0.02 -0.10 28 1 0.01 0.53 -0.39 0.00 -0.03 0.02 0.00 -0.07 0.05 29 1 0.07 0.06 0.10 0.05 0.04 0.07 0.29 0.24 0.42 30 1 0.00 0.01 0.00 0.01 0.03 0.04 0.05 0.12 0.18 82 83 84 A A A Frequencies -- 2747.5036 2751.5768 2756.3322 Red. masses -- 1.0543 1.0486 1.0658 Frc consts -- 4.6890 4.6778 4.7706 IR Inten -- 31.5266 21.1480 78.1799 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.31 -0.05 0.45 0.01 0.00 -0.01 0.01 0.00 -0.01 8 1 0.40 -0.09 0.11 0.01 0.00 0.00 0.01 0.00 0.00 9 1 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 -0.03 0.01 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.04 0.03 0.00 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 16 1 0.00 -0.01 0.00 0.20 0.67 -0.01 0.03 0.11 0.00 17 1 0.01 0.01 0.01 -0.04 -0.02 -0.04 -0.02 -0.01 -0.02 18 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.02 19 1 0.04 0.01 0.03 0.14 0.03 0.12 -0.37 -0.07 -0.31 20 1 -0.05 0.01 0.05 0.02 0.00 -0.01 0.02 -0.01 -0.02 21 1 -0.29 -0.05 0.41 -0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.17 -0.29 -0.32 0.01 0.01 0.01 0.01 0.01 0.01 23 1 -0.07 0.04 0.11 -0.02 0.01 0.03 -0.01 0.00 0.01 24 1 -0.02 -0.06 0.00 -0.05 -0.20 0.01 0.10 0.37 -0.02 25 1 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.07 -0.03 -0.04 26 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.00 0.01 -0.46 -0.08 -0.45 -0.09 -0.01 -0.09 28 1 0.00 0.06 -0.04 0.00 0.03 -0.02 0.00 0.02 -0.01 29 1 -0.05 -0.04 -0.07 0.00 0.00 0.00 -0.38 -0.32 -0.56 30 1 0.01 0.01 0.02 -0.01 -0.03 -0.04 -0.02 -0.05 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1053.369532698.965663057.87894 X 1.00000 -0.00171 0.00029 Y 0.00171 0.99998 0.00546 Z -0.00030 -0.00546 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08223 0.03209 0.02832 Rotational constants (GHZ): 1.71330 0.66868 0.59019 1 imaginary frequencies ignored. Zero-point vibrational energy 662111.2 (Joules/Mol) 158.24838 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.12 131.95 166.92 227.30 324.89 (Kelvin) 360.67 367.30 453.36 541.18 598.20 647.38 684.47 712.39 783.95 862.08 958.78 1064.99 1147.16 1175.97 1204.50 1212.91 1286.00 1314.28 1317.64 1343.15 1347.36 1381.69 1430.36 1471.37 1489.69 1521.34 1529.95 1559.88 1584.84 1592.30 1613.33 1647.75 1669.67 1673.02 1677.12 1690.75 1724.41 1728.43 1744.17 1760.56 1775.72 1789.68 1806.49 1813.25 1822.64 1845.73 1850.93 1853.27 1858.49 1858.93 1869.35 1876.48 1882.81 1893.59 1911.36 1928.05 1945.88 2042.53 2196.49 2358.51 3828.47 3834.44 3835.46 3849.33 3853.27 3863.37 3865.04 3870.37 3933.35 3936.43 3941.78 3944.46 3944.74 3947.07 3951.20 3953.04 3958.90 3965.74 Zero-point correction= 0.252185 (Hartree/Particle) Thermal correction to Energy= 0.262964 Thermal correction to Enthalpy= 0.263908 Thermal correction to Gibbs Free Energy= 0.215884 Sum of electronic and zero-point Energies= 0.340221 Sum of electronic and thermal Energies= 0.351000 Sum of electronic and thermal Enthalpies= 0.351944 Sum of electronic and thermal Free Energies= 0.303920 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.012 44.249 101.075 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.542 Vibrational 163.235 38.287 29.374 Vibration 1 0.597 1.974 4.485 Vibration 2 0.602 1.955 3.623 Vibration 3 0.608 1.936 3.166 Vibration 4 0.621 1.894 2.574 Vibration 5 0.650 1.802 1.912 Vibration 6 0.663 1.762 1.726 Vibration 7 0.666 1.754 1.694 Vibration 8 0.702 1.645 1.335 Vibration 9 0.747 1.521 1.055 Vibration 10 0.779 1.436 0.906 Vibration 11 0.809 1.361 0.796 Vibration 12 0.832 1.304 0.722 Vibration 13 0.851 1.261 0.670 Vibration 14 0.900 1.151 0.555 Vibration 15 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.501565D-99 -99.299673 -228.645947 Total V=0 0.497798D+17 16.697054 38.446387 Vib (Bot) 0.585582-113 -113.232413 -260.727265 Vib (Bot) 1 0.349084D+01 0.542929 1.250141 Vib (Bot) 2 0.224122D+01 0.350485 0.807021 Vib (Bot) 3 0.176307D+01 0.246269 0.567054 Vib (Bot) 4 0.128047D+01 0.107370 0.247228 Vib (Bot) 5 0.873820D+00 -0.058578 -0.134881 Vib (Bot) 6 0.778318D+00 -0.108843 -0.250620 Vib (Bot) 7 0.762587D+00 -0.117710 -0.271038 Vib (Bot) 8 0.598321D+00 -0.223066 -0.513628 Vib (Bot) 9 0.481985D+00 -0.316967 -0.729842 Vib (Bot) 10 0.423682D+00 -0.372960 -0.858773 Vib (Bot) 11 0.381140D+00 -0.418916 -0.964589 Vib (Bot) 12 0.352841D+00 -0.452421 -1.041739 Vib (Bot) 13 0.333363D+00 -0.477082 -1.098522 Vib (Bot) 14 0.289434D+00 -0.538451 -1.239829 Vib (Bot) 15 0.249419D+00 -0.603070 -1.388620 Vib (V=0) 0.581185D+03 2.764314 6.365068 Vib (V=0) 1 0.402646D+01 0.604924 1.392888 Vib (V=0) 2 0.279632D+01 0.446586 1.028303 Vib (V=0) 3 0.233259D+01 0.367839 0.846981 Vib (V=0) 4 0.187463D+01 0.272916 0.628411 Vib (V=0) 5 0.150676D+01 0.178043 0.409960 Vib (V=0) 6 0.142508D+01 0.153840 0.354230 Vib (V=0) 7 0.141189D+01 0.149800 0.344928 Vib (V=0) 8 0.127974D+01 0.107120 0.246654 Vib (V=0) 9 0.119449D+01 0.077181 0.177715 Vib (V=0) 10 0.115537D+01 0.062720 0.144418 Vib (V=0) 11 0.112870D+01 0.052580 0.121069 Vib (V=0) 12 0.111196D+01 0.046090 0.106125 Vib (V=0) 13 0.110094D+01 0.041764 0.096166 Vib (V=0) 14 0.107773D+01 0.032510 0.074857 Vib (V=0) 15 0.105876D+01 0.024797 0.057096 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.105547D+07 6.023446 13.869496 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000091 -0.000002530 0.000002185 2 6 0.000049928 0.000003822 0.000018193 3 6 -0.000011381 -0.000005451 -0.000003697 4 6 -0.000004631 -0.000006458 -0.000012053 5 6 0.000007151 0.000002298 0.000007738 6 6 0.000006549 -0.000003176 0.000005983 7 1 0.000000499 0.000001192 0.000001460 8 1 0.000001225 0.000000288 -0.000000128 9 1 -0.000005195 0.000003277 -0.000003850 10 6 -0.000021470 0.000077035 -0.000008810 11 6 0.000000485 0.000012932 -0.000004266 12 6 0.000002477 -0.000001845 0.000005027 13 6 -0.000003030 -0.000000794 -0.000001418 14 6 0.000004400 -0.000000985 -0.000005345 15 6 0.000000589 -0.000075644 -0.000002989 16 1 -0.000000500 -0.000000536 -0.000000428 17 1 0.000000023 0.000000570 0.000000796 18 1 -0.000000270 0.000001618 0.000000170 19 1 0.000003788 -0.000002225 -0.000001329 20 1 0.000004166 -0.000001079 0.000003531 21 1 0.000000211 0.000001917 0.000003896 22 1 -0.000003398 -0.000001985 0.000000189 23 1 0.000000493 0.000003425 -0.000000095 24 1 0.000000406 0.000000448 0.000001349 25 1 -0.000001524 -0.000000643 0.000000000 26 1 0.000000406 -0.000001619 -0.000000376 27 1 0.000000997 0.000001475 -0.000000150 28 1 -0.000002408 -0.000002058 0.000002324 29 1 -0.000008042 0.000001248 -0.000002582 30 1 -0.000021851 -0.000004518 -0.000005324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077035 RMS 0.000013625 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061749 RMS 0.000007804 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20721 0.00097 0.00227 0.00292 0.00450 Eigenvalues --- 0.00793 0.01072 0.01344 0.01451 0.02079 Eigenvalues --- 0.02123 0.02545 0.02895 0.03055 0.03061 Eigenvalues --- 0.03075 0.03118 0.03231 0.03346 0.03389 Eigenvalues --- 0.03483 0.03567 0.03796 0.03905 0.04358 Eigenvalues --- 0.04556 0.05100 0.05517 0.05911 0.05953 Eigenvalues --- 0.06309 0.06420 0.06629 0.06833 0.06964 Eigenvalues --- 0.06978 0.07272 0.07494 0.07625 0.07816 Eigenvalues --- 0.08020 0.09226 0.09486 0.09501 0.09634 Eigenvalues --- 0.10842 0.11465 0.14009 0.15047 0.15513 Eigenvalues --- 0.15813 0.16087 0.17438 0.24109 0.24201 Eigenvalues --- 0.24487 0.24843 0.25289 0.25357 0.25375 Eigenvalues --- 0.25403 0.25451 0.25479 0.25595 0.25663 Eigenvalues --- 0.26151 0.26445 0.26946 0.26984 0.27456 Eigenvalues --- 0.27572 0.28919 0.31978 0.32496 0.34742 Eigenvalues --- 0.35604 0.35993 0.36626 0.39056 0.42006 Eigenvalues --- 0.43647 0.44476 0.53436 0.67745 Eigenvectors required to have negative eigenvalues: A32 A5 A31 A6 R5 1 -0.43994 -0.37665 0.33737 0.28209 -0.25939 D54 R1 D4 R18 D56 1 0.23408 0.21350 0.17810 0.16502 0.14549 Angle between quadratic step and forces= 85.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033892 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65070 0.00002 0.00000 -0.00007 -0.00007 2.65063 R2 2.82849 -0.00001 0.00000 -0.00002 -0.00002 2.82847 R3 2.05242 -0.00001 0.00000 -0.00003 -0.00003 2.05239 R4 2.82292 0.00001 0.00000 0.00007 0.00007 2.82299 R5 2.63492 -0.00002 0.00000 0.00003 0.00003 2.63496 R6 2.90680 0.00001 0.00000 0.00002 0.00002 2.90682 R7 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09641 R8 2.09458 0.00000 0.00000 0.00001 0.00001 2.09460 R9 2.90277 -0.00001 0.00000 -0.00004 -0.00004 2.90274 R10 2.09199 0.00000 0.00000 0.00001 0.00001 2.09199 R11 2.08738 0.00000 0.00000 0.00000 0.00000 2.08738 R12 2.90774 -0.00001 0.00000 -0.00004 -0.00004 2.90770 R13 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 R14 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R15 2.09695 0.00000 0.00000 -0.00001 -0.00001 2.09693 R16 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 R17 2.79793 0.00000 0.00000 0.00000 0.00000 2.79792 R18 2.71231 0.00006 0.00000 0.00009 0.00009 2.71240 R19 2.95585 0.00000 0.00000 0.00001 0.00001 2.95585 R20 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 R21 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 R22 2.92426 0.00001 0.00000 0.00000 0.00000 2.92426 R23 2.09086 0.00000 0.00000 0.00000 0.00000 2.09086 R24 2.08602 0.00000 0.00000 0.00000 0.00000 2.08603 R25 2.95769 0.00000 0.00000 0.00001 0.00001 2.95771 R26 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 R27 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 R28 2.82413 0.00000 0.00000 -0.00003 -0.00003 2.82410 R29 2.08850 0.00000 0.00000 -0.00001 -0.00001 2.08849 R30 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 R31 2.04004 -0.00001 0.00000 -0.00003 -0.00003 2.04001 A1 2.10395 0.00001 0.00000 0.00009 0.00009 2.10403 A2 2.15028 0.00001 0.00000 0.00011 0.00011 2.15038 A3 2.01027 -0.00002 0.00000 -0.00015 -0.00015 2.01012 A4 2.16138 -0.00002 0.00000 -0.00013 -0.00013 2.16125 A5 1.88964 -0.00001 0.00000 0.00020 0.00020 1.88984 A6 2.22398 0.00002 0.00000 -0.00005 -0.00005 2.22393 A7 1.94684 0.00000 0.00000 0.00013 0.00013 1.94697 A8 1.90977 0.00000 0.00000 0.00002 0.00002 1.90979 A9 1.91363 0.00000 0.00000 -0.00010 -0.00010 1.91353 A10 1.91968 0.00000 0.00000 0.00001 0.00001 1.91970 A11 1.92315 0.00000 0.00000 -0.00008 -0.00008 1.92307 A12 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 A13 1.93715 0.00000 0.00000 0.00002 0.00002 1.93717 A14 1.91390 0.00000 0.00000 -0.00004 -0.00004 1.91386 A15 1.91953 0.00000 0.00000 0.00003 0.00003 1.91955 A16 1.91193 0.00000 0.00000 0.00000 0.00000 1.91193 A17 1.92396 0.00000 0.00000 0.00001 0.00001 1.92396 A18 1.85563 0.00000 0.00000 -0.00002 -0.00002 1.85561 A19 1.93910 0.00000 0.00000 -0.00005 -0.00005 1.93905 A20 1.92352 0.00000 0.00000 0.00003 0.00003 1.92355 A21 1.91091 0.00000 0.00000 -0.00001 -0.00001 1.91089 A22 1.91910 0.00000 0.00000 0.00004 0.00004 1.91914 A23 1.91287 0.00000 0.00000 -0.00002 -0.00002 1.91285 A24 1.85653 0.00000 0.00000 0.00002 0.00002 1.85655 A25 1.96599 0.00000 0.00000 -0.00008 -0.00008 1.96591 A26 1.90815 0.00000 0.00000 0.00007 0.00007 1.90822 A27 1.91086 0.00000 0.00000 -0.00002 -0.00002 1.91084 A28 1.91639 0.00000 0.00000 -0.00004 -0.00004 1.91635 A29 1.91410 0.00000 0.00000 0.00008 0.00008 1.91418 A30 1.84438 0.00000 0.00000 -0.00001 -0.00001 1.84438 A31 2.33514 0.00003 0.00000 -0.00002 -0.00002 2.33512 A32 1.86935 -0.00004 0.00000 0.00000 0.00000 1.86935 A33 2.00389 0.00001 0.00000 0.00002 0.00002 2.00391 A34 1.80300 -0.00001 0.00000 -0.00001 -0.00001 1.80298 A35 1.98129 0.00000 0.00000 -0.00001 -0.00001 1.98128 A36 1.95524 0.00000 0.00000 0.00003 0.00003 1.95527 A37 1.93017 0.00000 0.00000 0.00000 0.00000 1.93016 A38 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A39 1.86872 0.00000 0.00000 0.00000 0.00000 1.86872 A40 2.00762 0.00001 0.00000 0.00008 0.00008 2.00770 A41 1.88665 0.00000 0.00000 -0.00003 -0.00003 1.88662 A42 1.89852 0.00000 0.00000 -0.00001 -0.00001 1.89851 A43 1.89864 0.00000 0.00000 -0.00001 -0.00001 1.89863 A44 1.90437 0.00000 0.00000 -0.00004 -0.00004 1.90434 A45 1.86270 0.00000 0.00000 0.00000 0.00000 1.86270 A46 2.00478 0.00001 0.00000 0.00007 0.00007 2.00485 A47 1.90312 0.00000 0.00000 -0.00003 -0.00003 1.90308 A48 1.90202 0.00000 0.00000 -0.00001 -0.00001 1.90201 A49 1.89577 0.00000 0.00000 -0.00001 -0.00001 1.89576 A50 1.89268 0.00000 0.00000 -0.00003 -0.00003 1.89265 A51 1.86013 0.00000 0.00000 0.00001 0.00001 1.86014 A52 1.79968 0.00000 0.00000 -0.00005 -0.00005 1.79963 A53 1.91905 0.00000 0.00000 0.00001 0.00001 1.91906 A54 1.92998 0.00000 0.00000 -0.00001 -0.00001 1.92997 A55 1.97479 0.00001 0.00000 0.00007 0.00007 1.97486 A56 1.97413 0.00000 0.00000 -0.00001 -0.00001 1.97411 A57 1.86659 0.00000 0.00000 0.00000 0.00000 1.86659 A58 1.93067 -0.00001 0.00000 0.00002 0.00002 1.93069 A59 2.12338 0.00000 0.00000 -0.00004 -0.00004 2.12333 A60 2.05172 0.00000 0.00000 0.00005 0.00005 2.05177 D1 0.38377 0.00000 0.00000 0.00004 0.00004 0.38382 D2 -2.62955 0.00000 0.00000 -0.00012 -0.00012 -2.62966 D3 -2.54122 0.00001 0.00000 -0.00016 -0.00016 -2.54139 D4 0.72864 0.00001 0.00000 -0.00032 -0.00032 0.72832 D5 0.01865 0.00000 0.00000 0.00052 0.00052 0.01917 D6 2.15430 0.00000 0.00000 0.00046 0.00046 2.15476 D7 -2.11600 0.00000 0.00000 0.00048 0.00048 -2.11552 D8 2.96021 0.00000 0.00000 0.00073 0.00073 2.96094 D9 -1.18733 0.00000 0.00000 0.00068 0.00068 -1.18665 D10 0.82555 0.00000 0.00000 0.00070 0.00070 0.82625 D11 -0.01833 0.00000 0.00000 -0.00058 -0.00058 -0.01891 D12 -2.14646 0.00000 0.00000 -0.00070 -0.00070 -2.14716 D13 2.11684 0.00000 0.00000 -0.00066 -0.00066 2.11618 D14 2.96970 0.00000 0.00000 -0.00037 -0.00037 2.96932 D15 0.84157 0.00000 0.00000 -0.00050 -0.00050 0.84108 D16 -1.17832 0.00000 0.00000 -0.00045 -0.00045 -1.17877 D17 3.07768 0.00000 0.00000 0.00013 0.00013 3.07781 D18 0.37930 0.00000 0.00000 0.00012 0.00012 0.37942 D19 0.07029 0.00000 0.00000 -0.00003 -0.00003 0.07025 D20 -2.62810 0.00001 0.00000 -0.00004 -0.00004 -2.62814 D21 -0.70154 0.00000 0.00000 0.00055 0.00055 -0.70100 D22 1.41327 0.00000 0.00000 0.00054 0.00054 1.41381 D23 -2.83528 0.00000 0.00000 0.00051 0.00051 -2.83478 D24 1.42085 0.00000 0.00000 0.00067 0.00067 1.42152 D25 -2.74753 0.00000 0.00000 0.00067 0.00067 -2.74686 D26 -0.71289 0.00000 0.00000 0.00064 0.00064 -0.71226 D27 -2.83123 0.00000 0.00000 0.00064 0.00064 -2.83059 D28 -0.71642 0.00000 0.00000 0.00063 0.00063 -0.71579 D29 1.31821 0.00000 0.00000 0.00060 0.00060 1.31881 D30 1.09410 0.00000 0.00000 -0.00002 -0.00002 1.09408 D31 -3.05746 0.00000 0.00000 0.00002 0.00002 -3.05744 D32 -1.02116 0.00000 0.00000 0.00005 0.00005 -1.02112 D33 -1.02187 0.00000 0.00000 0.00001 0.00001 -1.02186 D34 1.10976 0.00000 0.00000 0.00005 0.00005 1.10981 D35 -3.13713 0.00000 0.00000 0.00008 0.00008 -3.13705 D36 -3.05793 0.00000 0.00000 0.00004 0.00004 -3.05789 D37 -0.92630 0.00000 0.00000 0.00007 0.00007 -0.92622 D38 1.11000 0.00000 0.00000 0.00010 0.00010 1.11010 D39 -0.73221 0.00000 0.00000 -0.00055 -0.00055 -0.73276 D40 -2.86321 0.00000 0.00000 -0.00056 -0.00056 -2.86376 D41 1.40063 0.00000 0.00000 -0.00058 -0.00058 1.40005 D42 -2.86640 0.00000 0.00000 -0.00058 -0.00058 -2.86698 D43 1.28578 0.00000 0.00000 -0.00059 -0.00059 1.28519 D44 -0.73357 0.00000 0.00000 -0.00061 -0.00061 -0.73418 D45 1.38190 0.00000 0.00000 -0.00061 -0.00061 1.38129 D46 -0.74910 0.00000 0.00000 -0.00062 -0.00062 -0.74972 D47 -2.76845 0.00000 0.00000 -0.00064 -0.00064 -2.76909 D48 -1.61887 0.00000 0.00000 -0.00011 -0.00011 -1.61898 D49 0.47211 0.00000 0.00000 -0.00013 -0.00013 0.47198 D50 2.59141 0.00001 0.00000 -0.00011 -0.00011 2.59130 D51 1.05421 -0.00001 0.00000 -0.00010 -0.00010 1.05410 D52 -3.13800 -0.00001 0.00000 -0.00012 -0.00012 -3.13812 D53 -1.01870 -0.00001 0.00000 -0.00010 -0.00010 -1.01880 D54 1.47699 0.00001 0.00000 -0.00006 -0.00006 1.47693 D55 -2.28662 0.00001 0.00000 0.00001 0.00001 -2.28661 D56 -1.31658 0.00001 0.00000 -0.00006 -0.00006 -1.31664 D57 1.20299 0.00000 0.00000 0.00001 0.00001 1.20301 D58 -0.79980 0.00000 0.00000 0.00018 0.00018 -0.79962 D59 1.32541 0.00000 0.00000 0.00020 0.00020 1.32561 D60 -2.94152 0.00000 0.00000 0.00018 0.00018 -2.94134 D61 -2.92553 0.00000 0.00000 0.00021 0.00021 -2.92533 D62 -0.80032 0.00000 0.00000 0.00022 0.00022 -0.80010 D63 1.21594 0.00000 0.00000 0.00020 0.00020 1.21614 D64 1.29320 0.00000 0.00000 0.00020 0.00020 1.29341 D65 -2.86477 0.00000 0.00000 0.00022 0.00022 -2.86455 D66 -0.84851 0.00000 0.00000 0.00020 0.00020 -0.84831 D67 0.81592 0.00000 0.00000 -0.00017 -0.00017 0.81576 D68 2.94794 0.00000 0.00000 -0.00015 -0.00015 2.94779 D69 -1.31123 0.00000 0.00000 -0.00017 -0.00017 -1.31140 D70 -1.30278 0.00000 0.00000 -0.00018 -0.00018 -1.30296 D71 0.82923 0.00000 0.00000 -0.00016 -0.00016 0.82907 D72 2.85325 0.00000 0.00000 -0.00018 -0.00018 2.85307 D73 2.95450 0.00000 0.00000 -0.00015 -0.00015 2.95435 D74 -1.19667 0.00000 0.00000 -0.00013 -0.00013 -1.19681 D75 0.82734 0.00000 0.00000 -0.00015 -0.00015 0.82719 D76 -0.88314 0.00000 0.00000 0.00009 0.00009 -0.88305 D77 1.22747 0.00000 0.00000 0.00014 0.00014 1.22761 D78 -2.99838 0.00000 0.00000 0.00014 0.00014 -2.99824 D79 -3.01913 0.00000 0.00000 0.00009 0.00009 -3.01904 D80 -0.90852 0.00000 0.00000 0.00014 0.00014 -0.90838 D81 1.14882 0.00000 0.00000 0.00014 0.00014 1.14896 D82 1.24907 0.00000 0.00000 0.00010 0.00010 1.24917 D83 -2.92350 0.00000 0.00000 0.00015 0.00015 -2.92335 D84 -0.86616 0.00000 0.00000 0.00015 0.00015 -0.86601 D85 1.08930 -0.00001 0.00000 0.00001 0.00001 1.08931 D86 -1.45861 0.00000 0.00000 -0.00002 -0.00002 -1.45864 D87 -0.98291 -0.00001 0.00000 0.00000 0.00000 -0.98292 D88 2.75236 0.00000 0.00000 -0.00004 -0.00004 2.75232 D89 -3.10891 -0.00001 0.00000 -0.00004 -0.00004 -3.10895 D90 0.62636 0.00000 0.00000 -0.00007 -0.00007 0.62629 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-1.280834D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4027 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4968 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4938 -DE/DX = 0.0 ! ! R5 R(2,10) 1.3943 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5382 -DE/DX = 0.0 ! ! R7 R(3,23) 1.1094 -DE/DX = 0.0 ! ! R8 R(3,28) 1.1084 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5361 -DE/DX = 0.0 ! ! R10 R(4,7) 1.107 -DE/DX = 0.0 ! ! R11 R(4,22) 1.1046 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5387 -DE/DX = 0.0 ! ! R13 R(5,8) 1.1046 -DE/DX = 0.0 ! ! R14 R(5,21) 1.107 -DE/DX = 0.0 ! ! R15 R(6,9) 1.1097 -DE/DX = 0.0 ! ! R16 R(6,20) 1.1102 -DE/DX = 0.0 ! ! R17 R(10,11) 1.4806 -DE/DX = 0.0 ! ! R18 R(10,15) 1.4353 -DE/DX = 0.0001 ! ! R19 R(11,12) 1.5642 -DE/DX = 0.0 ! ! R20 R(11,16) 1.1023 -DE/DX = 0.0 ! ! R21 R(11,27) 1.1057 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5475 -DE/DX = 0.0 ! ! R23 R(12,17) 1.1064 -DE/DX = 0.0 ! ! R24 R(12,26) 1.1039 -DE/DX = 0.0 ! ! R25 R(13,14) 1.5651 -DE/DX = 0.0 ! ! R26 R(13,18) 1.1041 -DE/DX = 0.0 ! ! R27 R(13,25) 1.1059 -DE/DX = 0.0 ! ! R28 R(14,15) 1.4945 -DE/DX = 0.0 ! ! R29 R(14,19) 1.1052 -DE/DX = 0.0 ! ! R30 R(14,24) 1.1016 -DE/DX = 0.0 ! ! R31 R(15,29) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5474 -DE/DX = 0.0 ! ! A2 A(2,1,30) 123.2017 -DE/DX = 0.0 ! ! A3 A(6,1,30) 115.1801 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.8378 -DE/DX = 0.0 ! ! A5 A(1,2,10) 108.2685 -DE/DX = 0.0 ! ! A6 A(3,2,10) 127.4248 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5455 -DE/DX = 0.0 ! ! A8 A(2,3,23) 109.4219 -DE/DX = 0.0 ! ! A9 A(2,3,28) 109.6431 -DE/DX = 0.0 ! ! A10 A(4,3,23) 109.9897 -DE/DX = 0.0 ! ! A11 A(4,3,28) 110.1884 -DE/DX = 0.0 ! ! A12 A(23,3,28) 105.8928 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.9908 -DE/DX = 0.0 ! ! A14 A(3,4,7) 109.6582 -DE/DX = 0.0 ! ! A15 A(3,4,22) 109.9807 -DE/DX = 0.0 ! ! A16 A(5,4,7) 109.5455 -DE/DX = 0.0 ! ! A17 A(5,4,22) 110.2346 -DE/DX = 0.0 ! ! A18 A(7,4,22) 106.3198 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.1021 -DE/DX = 0.0 ! ! A20 A(4,5,8) 110.2094 -DE/DX = 0.0 ! ! A21 A(4,5,21) 109.4869 -DE/DX = 0.0 ! ! A22 A(6,5,8) 109.9564 -DE/DX = 0.0 ! ! A23 A(6,5,21) 109.5994 -DE/DX = 0.0 ! ! A24 A(8,5,21) 106.3714 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.643 -DE/DX = 0.0 ! ! A26 A(1,6,9) 109.3288 -DE/DX = 0.0 ! ! A27 A(1,6,20) 109.4843 -DE/DX = 0.0 ! ! A28 A(5,6,9) 109.8012 -DE/DX = 0.0 ! ! A29 A(5,6,20) 109.6699 -DE/DX = 0.0 ! ! A30 A(9,6,20) 105.6754 -DE/DX = 0.0 ! ! A31 A(2,10,11) 133.7938 -DE/DX = 0.0 ! ! A32 A(2,10,15) 107.106 -DE/DX = 0.0 ! ! A33 A(11,10,15) 114.8144 -DE/DX = 0.0 ! ! A34 A(10,11,12) 103.304 -DE/DX = 0.0 ! ! A35 A(10,11,16) 113.5196 -DE/DX = 0.0 ! ! A36 A(10,11,27) 112.0269 -DE/DX = 0.0 ! ! A37 A(12,11,16) 110.5904 -DE/DX = 0.0 ! ! A38 A(12,11,27) 110.357 -DE/DX = 0.0 ! ! A39 A(16,11,27) 107.0696 -DE/DX = 0.0 ! ! A40 A(11,12,13) 115.028 -DE/DX = 0.0 ! ! A41 A(11,12,17) 108.0971 -DE/DX = 0.0 ! ! A42 A(11,12,26) 108.777 -DE/DX = 0.0 ! ! A43 A(13,12,17) 108.784 -DE/DX = 0.0 ! ! A44 A(13,12,26) 109.1125 -DE/DX = 0.0 ! ! A45 A(17,12,26) 106.7249 -DE/DX = 0.0 ! ! A46 A(12,13,14) 114.8655 -DE/DX = 0.0 ! ! A47 A(12,13,18) 109.0405 -DE/DX = 0.0 ! ! A48 A(12,13,25) 108.9778 -DE/DX = 0.0 ! ! A49 A(14,13,18) 108.6196 -DE/DX = 0.0 ! ! A50 A(14,13,25) 108.4425 -DE/DX = 0.0 ! ! A51 A(18,13,25) 106.5776 -DE/DX = 0.0 ! ! A52 A(13,14,15) 103.1142 -DE/DX = 0.0 ! ! A53 A(13,14,19) 109.9535 -DE/DX = 0.0 ! ! A54 A(13,14,24) 110.5795 -DE/DX = 0.0 ! ! A55 A(15,14,19) 113.1472 -DE/DX = 0.0 ! ! A56 A(15,14,24) 113.1092 -DE/DX = 0.0 ! ! A57 A(19,14,24) 106.9479 -DE/DX = 0.0 ! ! A58 A(10,15,14) 110.619 -DE/DX = 0.0 ! ! A59 A(10,15,29) 121.6605 -DE/DX = 0.0 ! ! A60 A(14,15,29) 117.555 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 21.9887 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) -150.6619 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -145.6014 -DE/DX = 0.0 ! ! D4 D(30,1,2,10) 41.7481 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.0688 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 123.4324 -DE/DX = 0.0 ! ! D7 D(2,1,6,20) -121.2381 -DE/DX = 0.0 ! ! D8 D(30,1,6,5) 169.6076 -DE/DX = 0.0 ! ! D9 D(30,1,6,9) -68.0287 -DE/DX = 0.0 ! ! D10 D(30,1,6,20) 47.3007 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -1.0504 -DE/DX = 0.0 ! ! D12 D(1,2,3,23) -122.9829 -DE/DX = 0.0 ! ! D13 D(1,2,3,28) 121.2858 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) 170.1511 -DE/DX = 0.0 ! ! D15 D(10,2,3,23) 48.2186 -DE/DX = 0.0 ! ! D16 D(10,2,3,28) -67.5127 -DE/DX = 0.0 ! ! D17 D(1,2,10,11) 176.3382 -DE/DX = 0.0 ! ! D18 D(1,2,10,15) 21.7323 -DE/DX = 0.0 ! ! D19 D(3,2,10,11) 4.0271 -DE/DX = 0.0 ! ! D20 D(3,2,10,15) -150.5788 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -40.1955 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) 80.9742 -DE/DX = 0.0 ! ! D23 D(2,3,4,22) -162.4498 -DE/DX = 0.0 ! ! D24 D(23,3,4,5) 81.4085 -DE/DX = 0.0 ! ! D25 D(23,3,4,7) -157.4218 -DE/DX = 0.0 ! ! D26 D(23,3,4,22) -40.8457 -DE/DX = 0.0 ! ! D27 D(28,3,4,5) -162.2178 -DE/DX = 0.0 ! ! D28 D(28,3,4,7) -41.048 -DE/DX = 0.0 ! ! D29 D(28,3,4,22) 75.528 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 62.687 -DE/DX = 0.0 ! ! D31 D(3,4,5,8) -175.1793 -DE/DX = 0.0 ! ! D32 D(3,4,5,21) -58.5084 -DE/DX = 0.0 ! ! D33 D(7,4,5,6) -58.5489 -DE/DX = 0.0 ! ! D34 D(7,4,5,8) 63.5847 -DE/DX = 0.0 ! ! D35 D(7,4,5,21) -179.7443 -DE/DX = 0.0 ! ! D36 D(22,4,5,6) -175.2065 -DE/DX = 0.0 ! ! D37 D(22,4,5,8) -53.0728 -DE/DX = 0.0 ! ! D38 D(22,4,5,21) 63.5981 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -41.9523 -DE/DX = 0.0 ! ! D40 D(4,5,6,9) -164.0496 -DE/DX = 0.0 ! ! D41 D(4,5,6,20) 80.2501 -DE/DX = 0.0 ! ! D42 D(8,5,6,1) -164.2328 -DE/DX = 0.0 ! ! D43 D(8,5,6,9) 73.6699 -DE/DX = 0.0 ! ! D44 D(8,5,6,20) -42.0304 -DE/DX = 0.0 ! ! D45 D(21,5,6,1) 79.1771 -DE/DX = 0.0 ! ! D46 D(21,5,6,9) -42.9202 -DE/DX = 0.0 ! ! D47 D(21,5,6,20) -158.6205 -DE/DX = 0.0 ! ! D48 D(2,10,11,12) -92.7545 -DE/DX = 0.0 ! ! D49 D(2,10,11,16) 27.0498 -DE/DX = 0.0 ! ! D50 D(2,10,11,27) 148.4769 -DE/DX = 0.0 ! ! D51 D(15,10,11,12) 60.4015 -DE/DX = 0.0 ! ! D52 D(15,10,11,16) -179.7942 -DE/DX = 0.0 ! ! D53 D(15,10,11,27) -58.3671 -DE/DX = 0.0 ! ! D54 D(2,10,15,14) 84.6251 -DE/DX = 0.0 ! ! D55 D(2,10,15,29) -131.0139 -DE/DX = 0.0 ! ! D56 D(11,10,15,14) -75.4346 -DE/DX = 0.0 ! ! D57 D(11,10,15,29) 68.9264 -DE/DX = 0.0 ! ! D58 D(10,11,12,13) -45.8254 -DE/DX = 0.0 ! ! D59 D(10,11,12,17) 75.9403 -DE/DX = 0.0 ! ! D60 D(10,11,12,26) -168.5366 -DE/DX = 0.0 ! ! D61 D(16,11,12,13) -167.6208 -DE/DX = 0.0 ! ! D62 D(16,11,12,17) -45.8551 -DE/DX = 0.0 ! ! D63 D(16,11,12,26) 69.668 -DE/DX = 0.0 ! ! D64 D(27,11,12,13) 74.0949 -DE/DX = 0.0 ! ! D65 D(27,11,12,17) -164.1394 -DE/DX = 0.0 ! ! D66 D(27,11,12,26) -48.6163 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 46.749 -DE/DX = 0.0 ! ! D68 D(11,12,13,18) 168.9046 -DE/DX = 0.0 ! ! D69 D(11,12,13,25) -75.128 -DE/DX = 0.0 ! ! D70 D(17,12,13,14) -74.6441 -DE/DX = 0.0 ! ! D71 D(17,12,13,18) 47.5115 -DE/DX = 0.0 ! ! D72 D(17,12,13,25) 163.479 -DE/DX = 0.0 ! ! D73 D(26,12,13,14) 169.2802 -DE/DX = 0.0 ! ! D74 D(26,12,13,18) -68.5642 -DE/DX = 0.0 ! ! D75 D(26,12,13,25) 47.4033 -DE/DX = 0.0 ! ! D76 D(12,13,14,15) -50.6003 -DE/DX = 0.0 ! ! D77 D(12,13,14,19) 70.3289 -DE/DX = 0.0 ! ! D78 D(12,13,14,24) -171.7943 -DE/DX = 0.0 ! ! D79 D(18,13,14,15) -172.9832 -DE/DX = 0.0 ! ! D80 D(18,13,14,19) -52.0541 -DE/DX = 0.0 ! ! D81 D(18,13,14,24) 65.8228 -DE/DX = 0.0 ! ! D82 D(25,13,14,15) 71.5666 -DE/DX = 0.0 ! ! D83 D(25,13,14,19) -167.5043 -DE/DX = 0.0 ! ! D84 D(25,13,14,24) -49.6274 -DE/DX = 0.0 ! ! D85 D(13,14,15,10) 62.4123 -DE/DX = 0.0 ! ! D86 D(13,14,15,29) -83.5724 -DE/DX = 0.0 ! ! D87 D(19,14,15,10) -56.3169 -DE/DX = 0.0 ! ! D88 D(19,14,15,29) 157.6984 -DE/DX = 0.0 ! ! D89 D(24,14,15,10) -178.1274 -DE/DX = 0.0 ! ! D90 D(24,14,15,29) 35.8879 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C12H18|TW2115|16-Nov-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-1.0720811407,-0.9311598421,0.89964459|C,-0.62 98454752,0.351288179,0.5428515447|C,-1.4364303372,1.3143543632,-0.2654 984344|C,-2.7917775711,0.7125130709,-0.6740622483|C,-2.6406930164,-0.7 630668065,-1.0732939892|C,-2.149356413,-1.6105050931,0.1133227873|H,-3 .5057904465,0.7972138978,0.1676793633|H,-3.6026721441,-1.1579962209,-1 .4458984002|H,-1.7753514688,-2.5889534812,-0.2528684151|C,0.7066007379 ,0.4737426084,0.9211422086|C,1.7248093447,1.5360315274,0.7569238049|C, 2.4517659533,1.1359483342,-0.569004262|C,2.8307479137,-0.3601091498,-0 .6820995846|C,1.689958687,-1.3591314937,-0.2945033471|C,1.2359855917,- 0.8552937659,1.0372177847|H,1.2954224631,2.5477990498,0.6735216234|H,1 .7916992219,1.401313557,-1.4164080988|H,3.1496478994,-0.573631843,-1.7 173314267|H,0.8941138792,-1.3386447618,-1.0610859368|H,-3.0031125688,- 1.8470827655,0.7824695101|H,-1.9230241359,-0.8471062007,-1.9120092018| H,-3.2257087857,1.2915896465,-1.5086315932|H,-0.8637788331,1.607564329 4,-1.1692765315|H,2.0744748031,-2.3908252501,-0.2583030662|H,3.7052143 941,-0.5595100095,-0.0350711632|H,3.364026438,1.7487500186,-0.67291614 81|H,2.4423148132,1.5562776371,1.5979348102|H,-1.5908555091,2.24771894 59,0.3120355211|H,1.7938581895,-1.1690937515,1.9065389275|H,-0.8180849 241,-1.4069703699,1.8423474218||Version=EM64W-G09RevD.01|State=1-A|HF= 0.088036|RMSD=1.350e-009|RMSF=1.363e-005|ZeroPoint=0.2521848|Thermal=0 .2629639|Dipole=0.0211144,0.0129261,-0.4178258|DipoleDeriv=0.2172751,0 .129834,0.1037974,0.1369504,0.0191113,0.0715923,0.1731633,0.1221793,-0 .1499126,0.0039519,-0.3528945,0.0373907,-0.4519695,0.0354944,-0.060910 5,0.0329111,-0.1806561,0.0679229,-0.2020275,0.0049059,0.0478165,0.0859 644,-0.3855336,0.0238321,0.0503839,0.0245805,-0.2743518,-0.2327878,0.1 00408,0.0124922,0.1341731,-0.1562492,0.0808573,-0.0317773,0.0772758,-0 .2673225,-0.3121178,-0.0722215,-0.0085313,-0.0950432,-0.1065964,-0.071 4746,-0.0331349,-0.0718344,-0.2292689,-0.4019145,-0.115378,0.0554017,- 0.1676774,-0.4015662,-0.0370897,0.1100305,-0.030595,-0.2439569,0.15295 9,-0.0279886,-0.0108655,-0.0387006,0.0940307,-0.0137897,-0.0169334,0.0 000193,0.1297894,0.1511988,0.0203399,0.0030016,0.0285868,0.0860659,0.0 161825,0.0078767,0.0131961,0.1107629,0.1153008,0.0007645,-0.0256111,0. 0574819,0.1770846,0.0115852,-0.0350138,0.0189457,0.1117787,-0.1690265, 0.3292201,-0.0087106,0.3946639,-0.1292003,-0.014983,0.0316002,-0.09596 81,-0.2468127,-0.1617507,0.0047158,-0.0950121,-0.1548708,-0.2260045,-0 .0214716,-0.0261536,0.0095928,-0.190066,-0.2807735,-0.1591367,-0.03286 24,-0.1450924,-0.2617688,0.0879108,-0.0446683,0.0816255,-0.1589098,-0. 3373419,0.0813486,0.0308231,0.1780007,-0.1154503,-0.0657626,0.2820693, -0.0978143,-0.3545917,-0.2422109,0.0727986,-0.0934393,-0.1693487,-0.15 34709,0.0111762,-0.1455755,0.0335833,-0.1769317,0.1829074,-0.0413058,- 0.0480639,0.3529487,-0.3356668,0.0317665,-0.3706825,0.2419337,-0.06016 99,0.0782828,-0.0010331,0.0219453,-0.0168578,0.1796762,0.0153658,0.039 2389,0.0110572,0.0984794,0.1077076,0.0146665,0.0202074,0.0280756,0.104 8871,-0.0196588,-0.0061978,-0.0416745,0.1148611,0.0847743,0.0019624,0. 0060293,-0.0588231,0.0945242,0.0180456,-0.0292473,0.0083524,0.1474032, 0.0723818,-0.0018599,0.0305894,-0.0066676,0.1093921,0.0078312,-0.01285 34,0.0370269,0.1190103,0.1361298,0.0131738,-0.0348414,0.041542,0.14230 01,0.0098674,-0.0818821,-0.0208875,0.1185457,0.118738,0.0068942,-0.012 9091,0.0222184,0.081649,0.0132785,0.0255555,0.0227811,0.1346875,0.1140 766,-0.0196481,0.0030874,-0.0290204,0.0984231,-0.0184128,0.0106458,-0. 0242746,0.1327778,0.0944073,0.0121334,-0.0331626,-0.0131227,0.1366831, -0.0081385,-0.0096658,-0.0190285,0.1323208,0.0862521,-0.0324301,0.0243 934,-0.0701509,0.1541637,0.005945,-0.0129251,0.0220008,0.1024487,0.185 8023,-0.026407,-0.0020448,-0.0279015,0.0775402,0.0059498,0.0066974,0.0 040061,0.1219638,0.1459945,0.0273569,0.0037227,0.037153,0.1140031,-0.0 173107,0.0079126,0.0052802,0.1003021,0.1389912,0.0261291,0.0412974,0.0 412918,0.1246206,0.0100026,0.0527334,0.0324326,0.152519,0.0967131,-0.0 169746,-0.0265296,-0.024538,0.1706779,0.0127285,-0.0301707,0.0267507,0 .1378028,0.0793587,0.0755346,0.0182973,-0.1249986,0.164628,-0.0468523, 0.2292365,-0.1184095,0.1207524,-0.0233039,-0.0549397,-0.0276172,0.0556 957,0.1063815,-0.0380001,-0.1730618,-0.0915045,0.1981066|Polar=140.033 6879,2.1165155,94.0900226,3.8072689,-2.733942,66.5525705|HyperPolar=-4 4.2941977,52.5011634,6.8961465,-73.5549362,93.2371594,12.5848223,32.99 75864,-26.4213159,-6.1128689,14.4703889|PG=C01 [X(C12H18)]|NImag=1||0. 32657219,0.22579605,0.55215174,0.09735135,-0.10104957,0.39502792,-0.10 562275,-0.03225735,0.01188455,0.63249842,-0.13878578,-0.30398549,0.071 03454,-0.01150274,0.58532318,0.02303360,0.09704976,-0.08577582,0.16560 763,-0.19390057,0.30174571,0.00630545,-0.00092086,0.00046262,-0.105580 57,0.06919754,-0.05462157,0.47086355,0.00847766,-0.02723285,0.02146659 ,0.06023112,-0.14139145,0.06299540,-0.00767239,0.46627701,-0.00519530, 0.02704162,-0.00679622,-0.06453723,0.05442290,-0.11515540,0.03564705,- 0.02853701,0.42580593,-0.00137588,0.00211645,-0.00173320,-0.03027781,0 .00258045,-0.01820053,-0.16411147,-0.04862474,-0.02950512,0.45506021,0 .00203657,-0.00114246,0.00145032,0.01163670,0.00834356,0.00384069,-0.0 4536100,-0.07657909,-0.01154742,-0.00207320,0.46222835,-0.00167504,0.0 0160506,-0.00041700,-0.02195960,-0.00082311,-0.00756325,-0.02937654,-0 .01330294,-0.06598529,0.01247968,0.00475602,0.42900642,-0.01381274,0.0 0746778,-0.02507914,-0.00219774,-0.00180679,-0.00246123,-0.00226134,-0 .02471109,-0.00852036,-0.05873379,0.01381648,0.00446485,0.43255364,0.0 0088815,0.00839499,-0.00258858,-0.00185829,-0.00018947,-0.00169139,-0. 01467590,-0.02482584,-0.01122011,0.01603490,-0.18240634,-0.03545668,-0 .00131612,0.46306812,-0.02066766,0.00489209,-0.02371572,-0.00260081,-0 .00183059,-0.00138540,-0.00549457,-0.01257795,-0.00121528,0.00582253,- 0.03749509,-0.06781048,0.01502235,0.00194219,0.44991314,-0.15532323,-0 .04668368,-0.07279285,-0.02373337,-0.03414862,-0.00594321,0.00015999,- 0.00060982,-0.00037419,0.00066562,0.00982163,-0.00367376,-0.07018070,0 .02058145,-0.03090544,0.44266780,-0.05003997,-0.09786673,-0.04322722,- 0.02521532,-0.01900652,-0.01136199,-0.00057524,-0.00203613,0.00020749, 0.01223780,-0.03289280,0.01947100,0.02273371,-0.09640994,0.05926814,0. 02480779,0.45006525,-0.06470801,-0.04936642,-0.10715105,0.00083426,0.0 0223328,0.00500196,0.00011598,0.00046468,0.00003871,-0.00172371,0.0093 0989,0.00405458,-0.03108455,0.05648837,-0.13910893,0.04481486,-0.00693 474,0.45533056,-0.00017715,0.00018143,-0.00007083,-0.00070468,0.000167 15,-0.00004230,-0.03287065,-0.00726583,0.01594026,-0.10615798,0.008631 35,0.08580867,-0.00269794,0.00906870,0.00878392,-0.00042575,0.00050314 ,-0.00006007,0.13968035,0.00027163,-0.00005734,0.00023295,0.00020968,- 0.00017505,0.00002369,-0.01063223,0.00138973,0.00489301,0.00835596,-0. 03434138,-0.00861214,0.01714161,-0.01430460,-0.02421620,0.00046257,-0. 00045409,0.00010638,-0.00955840,0.04972491,-0.00002598,0.00010130,-0.0 0019484,-0.00010456,-0.00031721,0.00026601,0.00280776,0.00121968,0.004 73695,0.08763391,-0.00940432,-0.13901898,0.00932885,-0.01282792,-0.009 49121,0.00007037,0.00016227,0.00017975,-0.10878979,0.01812243,0.165856 70,-0.00023882,0.00053448,-0.00074178,0.00009181,0.00012085,0.00002655 ,0.00020993,0.00041243,0.00012006,-0.00039248,-0.00863890,-0.00337355, -0.17088197,-0.05554076,-0.05193004,-0.01446216,0.00209219,-0.01507079 ,0.00041637,0.00018728,-0.00014599,0.20705103,0.00049394,-0.00097872,0 .00141514,0.00021079,0.00005137,0.00007262,0.00015004,-0.00304524,-0.0 0101856,-0.02198706,-0.02400662,-0.01268609,-0.05490024,-0.05647953,-0 .02110429,0.01091728,0.00415989,0.00696370,-0.00017763,-0.00021390,-0. 00044869,0.06772234,0.07771645,-0.00098286,0.00150773,-0.00184061,0.00 010042,0.00009027,0.00008819,0.00010230,-0.00077591,-0.00003925,-0.007 99690,-0.01093591,-0.00180767,-0.04920595,-0.02038177,-0.05264077,-0.0 2497871,0.00106411,-0.01623859,-0.00012284,-0.00058723,-0.00029434,0.0 6995877,0.02565797,0.06932443,0.00525332,-0.01788120,-0.00885242,-0.00 028355,0.00097183,-0.00091375,-0.00001960,0.00003750,-0.00000171,-0.00 019907,0.00048280,-0.00074531,-0.00294423,0.01335995,-0.00259636,-0.05 220621,0.05232045,0.01866747,0.00003738,-0.00001146,-0.00003655,-0.000 35579,0.00039197,-0.00032188,0.06286932,-0.00718927,-0.02494032,-0.017 26691,0.00096559,0.00135468,-0.00045424,0.00002709,0.00022768,0.000052 58,0.00058148,-0.00091899,0.00130743,0.01307973,-0.02520760,0.00650606 ,0.05435678,-0.16745403,-0.05117964,0.00000445,0.00007234,0.00002574,0 .00045085,-0.00006123,0.00028621,-0.06442849,0.21664268,-0.00204491,-0 .02056433,-0.00795461,-0.00000274,0.00061519,-0.00066084,0.00003485,-0 .00004203,-0.00004106,-0.00088849,0.00161646,-0.00173464,-0.00836433,0 .01864240,0.00203630,0.02061345,-0.05408696,-0.05360878,0.00003967,-0. 00012385,-0.00006988,-0.00026080,0.00042320,-0.00015119,-0.01778795,0. 06402893,0.06838406,-0.01972450,-0.10407284,0.01304556,-0.33389093,0.0 3826286,-0.08947311,-0.02934712,0.01408946,-0.00564403,-0.00019874,0.0 0082969,-0.00092445,0.00040022,0.00028076,0.00013522,0.01007385,-0.005 40432,-0.00430790,0.00009292,-0.00007844,0.00007590,0.00002240,0.00001 745,0.00010087,-0.00153796,-0.00113210,-0.00096246,0.69434938,-0.06099 782,-0.00295685,-0.01109412,-0.07530199,-0.06635747,-0.02948810,0.0175 0787,-0.00002603,0.00693707,0.00076445,-0.00147348,0.00127755,-0.00019 533,-0.00015975,0.00012620,-0.00714850,0.00160130,0.00358883,-0.000148 68,0.00006492,-0.00005775,-0.00005376,-0.00008068,-0.00004807,0.000768 73,0.00035448,0.00056884,0.10055380,0.59608362,0.00842079,-0.02541552, 0.01657622,-0.07171908,0.02120900,-0.07701772,-0.01837038,0.00648424,- 0.00285369,-0.00055457,0.00074177,-0.00013611,-0.00013580,-0.00001904, -0.00001404,0.00065983,0.00120463,0.00010715,0.00003984,0.00001403,-0. 00011232,-0.00000688,-0.00005256,0.00002868,0.00028876,-0.00021069,0.0 0012154,0.07473254,-0.02870299,0.19429656,-0.00311255,0.00284600,-0.00 227474,-0.03144174,-0.02490753,-0.00286277,-0.00051956,-0.00098584,-0. 00040672,-0.00005707,-0.00003394,0.00008347,-0.00009879,-0.00004930,-0 .00000906,-0.00071224,-0.00021120,0.00031018,0.00000090,0.00001401,-0. 00006440,0.00001092,-0.00001776,0.00000790,0.00004495,0.00003619,0.000 05423,-0.14375544,-0.09536391,0.01103184,0.43187059,0.00024226,-0.0003 9164,0.00076664,-0.00967225,-0.00518317,0.00095919,0.00025239,0.000367 68,-0.00000733,-0.00002133,0.00010859,-0.00013658,0.00005162,-0.000015 79,-0.00006182,-0.00019701,-0.00018561,0.00050454,0.00004849,-0.000071 19,0.00006840,0.00003860,0.00006274,0.00000550,-0.00004312,0.00019257, -0.00003582,-0.11966820,-0.15699672,0.02174500,0.04641775,0.50430346,0 .00386736,-0.00948508,0.00696651,0.01121599,0.00470831,0.00438964,-0.0 0108828,0.00011989,0.00090745,-0.00006225,0.00000809,0.00002841,0.0000 1958,0.00006138,0.00000214,0.00188341,-0.00048854,-0.00077219,-0.00001 007,-0.00000790,-0.00002343,0.00001132,-0.00000156,0.00000258,-0.00016 697,-0.00016686,-0.00012955,-0.00993010,0.02812787,-0.05777506,0.02330 419,0.00406563,0.39198182,-0.00015941,0.00024152,-0.00050215,-0.001546 55,-0.00009819,0.00029588,-0.00019745,0.00016567,0.00022803,-0.0000634 3,0.00004152,0.00004221,-0.00013712,-0.00004608,-0.00001620,-0.0002056 2,-0.00007032,-0.00003498,0.00002709,-0.00001428,-0.00003284,0.0000238 7,0.00000186,0.00001185,0.00005211,0.00002752,-0.00000094,-0.02450930, -0.01552697,0.02484447,-0.07153077,0.01885376,0.04025682,0.43205565,-0 .00113498,0.00222007,-0.00103811,-0.00375929,-0.00221834,-0.00040075,0 .00017918,0.00020583,-0.00018620,-0.00005682,0.00008404,-0.00005924,-0 .00011365,-0.00005366,-0.00003616,-0.00054791,0.00003119,0.00007715,0. 00003940,-0.00001941,-0.00001146,0.00001531,0.00000369,0.00001179,0.00 007255,0.00006255,0.00003303,-0.00584593,0.00233016,0.01288174,0.00889 206,-0.06311669,-0.01580622,0.00159540,0.43953245,-0.00065933,0.001211 14,-0.00025681,-0.00188885,-0.00145924,-0.00084455,0.00001185,-0.00025 949,-0.00003505,-0.00000899,-0.00002158,0.00006333,-0.00000612,-0.0000 0253,0.00001950,-0.00018425,0.00010084,0.00014219,-0.00001006,0.000006 71,-0.00001359,0.00000263,0.00000175,-0.00000646,0.00001537,0.00002576 ,0.00001672,0.02844967,0.01459304,-0.01283383,0.03132760,-0.02569603,- 0.12966404,-0.00651946,-0.00652896,0.41735235,0.00015650,0.00020349,0. 00074357,-0.00009269,-0.00064010,0.00017553,-0.00005321,0.00006378,-0. 00000992,-0.00006370,0.00006041,-0.00005736,-0.00006072,-0.00003590,-0 .00004446,-0.00006869,-0.00021823,0.00008175,0.00004009,-0.00002818,0. 00000485,0.00003019,0.00002625,0.00001305,0.00002689,0.00009379,-0.000 03126,-0.00544051,0.00165779,0.00568181,-0.00384259,0.01361616,0.00602 296,-0.06738590,0.03108022,0.00163324,0.42351135,0.00180444,-0.0019588 1,0.00027039,0.00225914,0.00256654,-0.00009894,-0.00009972,0.00003453, 0.00026364,0.00003932,-0.00006201,0.00008060,0.00002920,0.00004316,0.0 0006564,0.00035565,0.00005053,-0.00028840,-0.00003602,0.00002881,-0.00 001685,-0.00001813,-0.00002933,-0.00000926,0.00001665,-0.00013459,-0.0 0001722,0.00076141,-0.00130291,-0.00355601,0.01116355,-0.01212983,-0.0 1331270,0.02955719,-0.16697023,-0.00435725,-0.01033905,0.43232322,0.00 070787,-0.00173026,-0.00010965,0.00174743,0.00312408,-0.00042942,-0.00 015996,-0.00001776,0.00041735,0.00006876,-0.00014043,0.00024000,-0.000 03325,0.00007691,0.00016293,0.00036847,0.00041622,-0.00026784,-0.00007 688,0.00006800,-0.00005466,-0.00002757,-0.00005822,-0.00002552,0.00011 666,-0.00021359,-0.00004353,0.00382202,-0.00119862,-0.00463253,0.00921 696,-0.02125824,-0.00513406,0.00079407,-0.00575929,-0.05915556,-0.0089 4518,0.00009329,0.42911696,-0.01417858,0.01423833,-0.00006202,-0.01855 927,-0.01024438,0.00062355,0.00090500,-0.00076746,-0.00160892,-0.00009 908,0.00007243,-0.00002013,-0.00017278,-0.00006096,-0.00001321,-0.0016 7097,0.00070858,0.00113317,0.00004015,-0.00002049,-0.00000928,0.000039 87,0.00002242,0.00000848,0.00030888,0.00026301,0.00004448,0.01415444,0 .00568222,0.01903569,-0.00065249,-0.00051648,0.00002028,0.00494246,-0. 00761766,-0.00122707,-0.10956848,-0.04011597,0.01749287,0.39899853,-0. 00424703,0.00715466,-0.00184103,-0.00697269,-0.01169249,-0.00194487,0. 00031395,-0.00032464,-0.00051933,-0.00002628,0.00007965,-0.00018384,0. 00016664,0.00002113,-0.00003207,-0.00106707,0.00020118,0.00108957,0.00 003274,-0.00006172,0.00007985,0.00003265,0.00004874,-0.00000460,0.0000 7962,0.00019838,0.00001808,0.02328073,-0.03615106,-0.01639544,0.000495 32,-0.00484102,-0.00057646,-0.01678898,-0.02928747,0.00549468,-0.04820 653,-0.09561841,0.02095602,-0.03124802,0.44737099,0.00557349,-0.002034 03,-0.00031212,0.00157729,0.00043671,-0.00097057,-0.00013503,-0.000018 79,0.00016736,-0.00005582,0.00001603,0.00002079,-0.00007959,0.00001728 ,0.00006547,-0.00014873,-0.00039899,-0.00006040,0.00001457,-0.00000330 ,-0.00001151,0.00003144,0.00000013,0.00000903,-0.00008803,0.00005403,- 0.00006356,0.01361825,-0.02444104,-0.00438124,0.00148598,-0.00042773,- 0.00105601,-0.00002206,0.00480585,0.00295004,0.00794871,0.00692817,-0. 05530023,0.01061432,0.05589265,0.46200852,0.03140739,-0.03680245,0.014 51803,-0.00450128,0.07726141,-0.01172046,-0.00352009,0.00152467,0.0029 1361,-0.00002012,0.00005886,0.00005678,0.00018213,0.00028073,0.0002978 7,0.00639118,-0.00621964,-0.00697306,-0.00006067,0.00010246,-0.0000806 0,-0.00003401,-0.00013644,0.00007075,-0.00115966,-0.00092570,-0.000727 22,-0.11088126,0.12706868,-0.02960085,0.00793864,-0.00711308,-0.000372 51,-0.00163371,-0.00185972,0.00410715,-0.01944105,-0.00935760,0.024953 06,-0.05486666,0.03180033,0.03698450,0.25519887,0.02459846,-0.04065184 ,0.01003184,0.07925383,0.02822713,0.02694869,-0.00106865,0.00335155,0. 00507541,0.00031749,-0.00038373,0.00035324,0.00001343,0.00015144,0.000 17743,0.00544107,-0.00231131,-0.00432010,-0.00009562,0.00009566,-0.000 07030,-0.00007171,-0.00012689,0.00002369,-0.00054128,-0.00099445,-0.00 042396,0.06146712,-0.28237261,-0.00587818,-0.01032455,-0.04689723,-0.0 0717881,-0.00202460,-0.00435731,0.00350624,-0.00218160,0.00530705,0.00 281506,0.03543107,-0.05395334,-0.04989263,-0.20733596,0.46226492,0.010 73759,-0.00674497,-0.00998668,-0.01357513,0.01097152,0.00650275,-0.003 05662,0.00207324,0.00306284,-0.00011269,0.00027652,-0.00033509,0.00000 068,-0.00007313,-0.00012597,-0.00228578,0.00019279,0.00180949,0.000098 85,-0.00009178,0.00005702,0.00006889,0.00011048,-0.00000630,-0.0000330 3,0.00047755,0.00002008,-0.02330921,0.04068463,-0.04938417,0.00364564, -0.00219887,0.00762883,0.00332480,0.00380123,-0.00285398,0.02833500,0. 01375623,-0.02096591,0.04373804,-0.07713367,-0.20544085,0.02689584,-0. 00918264,0.46962235,-0.00011077,0.00003606,-0.00007814,0.00039425,-0.0 0092440,0.00038099,0.00006535,0.00029336,-0.00001095,0.00001940,0.0000 5389,-0.00003488,0.00003497,0.00000192,0.00000884,-0.00010307,-0.00001 079,0.00008352,0.00000638,-0.00001513,0.00002858,-0.00000277,0.0000128 5,-0.00000307,-0.00000557,0.00002768,-0.00000436,0.00482763,-0.0180086 2,0.00343868,-0.06264647,0.06568594,-0.00502113,-0.00759944,0.01519643 ,0.00703233,-0.00057077,0.00030718,0.00137978,0.00002752,-0.00058703,- 0.00000897,-0.00067976,-0.00099006,-0.00118701,0.07494392,0.00016652,- 0.00018977,0.00006209,0.00014156,0.00025338,0.00010006,-0.00004455,-0. 00020038,-0.00005662,0.00005573,-0.00004911,0.00001944,0.00005150,0.00 001245,0.00000702,0.00010008,0.00004401,0.00002320,-0.00001497,0.00001 695,0.00001272,-0.00000742,0.00000064,-0.00000418,-0.00001918,-0.00000 872,-0.00000313,-0.00416230,-0.03427828,0.00580261,0.06380889,-0.18410 308,0.01350341,0.01089775,-0.01175090,-0.00923365,0.00020066,0.0001869 4,-0.00030283,-0.00004283,-0.00029568,0.00001368,-0.00087738,-0.000927 98,-0.00102942,-0.07686638,0.23446448,0.00000420,0.00004451,-0.0000842 6,-0.00011381,-0.00027294,-0.00000323,0.00011214,0.00007211,-0.0001407 9,0.00004227,-0.00000284,-0.00003207,0.00002856,0.00000720,0.00000808, 0.00000891,0.00003651,-0.00002749,-0.00000272,0.00001003,0.00002437,-0 .00000938,-0.00000356,-0.00000151,0.00000175,-0.00001826,0.00000337,-0 .00013102,0.00565308,0.00261866,-0.00597973,0.01539107,-0.03567561,0.0 1349495,-0.02081716,-0.00519186,0.00131845,-0.00052731,-0.00227102,-0. 00015567,0.00033456,-0.00000307,0.00005183,0.00032152,0.00071726,0.001 73950,-0.01308427,0.04355720,-0.00002926,0.00008500,-0.00003934,0.0000 2142,-0.00021555,0.00018682,0.00015406,0.00002516,-0.00015789,0.000039 20,0.00000739,-0.00008339,0.00005837,0.00001453,-0.00000409,0.00000194 ,0.00002008,-0.00002637,0.00000219,0.00000428,0.00002462,-0.00001259,- 0.00000230,-0.00000307,-0.00000614,-0.00001390,0.00000387,0.00014732,0 .00000326,0.00056937,0.00676022,-0.00075915,0.00666934,-0.09918085,0.0 2414490,-0.08303560,-0.00547471,0.01287444,-0.00686819,0.00007436,-0.0 0009222,-0.00012883,-0.00010249,-0.00007175,0.00005665,0.00054050,-0.0 0009585,0.00036321,0.11727557,-0.00000222,-0.00008013,-0.00003822,0.00 002196,0.00001238,0.00003044,0.00000437,-0.00016040,-0.00000685,0.0000 2498,-0.00002925,0.00002195,0.00004564,0.00000892,-0.00000176,0.000050 81,0.00001699,-0.00000646,-0.00001201,0.00000874,-0.00000099,-0.000007 89,-0.00000289,-0.00000400,-0.00001770,-0.00001411,0.00000922,-0.00057 790,-0.00020876,0.00075587,-0.00065585,0.00354769,-0.00382244,0.023444 10,-0.04292438,0.03223207,0.02152997,-0.02102883,0.01828873,-0.0000783 0,-0.00007071,0.00007507,-0.00008250,0.00010941,-0.00008778,0.00003232 ,0.00008760,-0.00087759,-0.03707710,0.06001737,-0.00003540,0.00012747, 0.00000095,-0.00006367,-0.00016292,-0.00004581,-0.00002240,0.00004951, -0.00007850,-0.00002094,0.00003302,-0.00005939,-0.00001234,-0.00001296 ,-0.00003854,-0.00007050,-0.00004286,-0.00000793,0.00001250,-0.0000096 8,0.00000266,0.00000175,0.00000146,0.00000799,0.00000616,0.00001803,0. 00000690,0.00069546,0.00039117,-0.00154634,-0.00600096,0.00022235,-0.0 3682028,-0.08213119,0.03270423,-0.13670000,-0.00527558,0.00809613,-0.0 0052230,0.00007557,0.00004950,-0.00009267,0.00002426,-0.00001177,0.000 03021,-0.00013495,-0.00044186,-0.00029125,0.09747745,-0.03907056,0.177 40535,-0.00032324,0.00048068,-0.00005647,-0.00050276,-0.00069194,0.000 05299,0.00006804,-0.00004029,-0.00011442,0.00001118,0.00001069,-0.0000 3835,0.00004323,-0.00000203,-0.00002524,-0.00004424,-0.00001679,0.0000 4819,0.00000215,-0.00000619,0.00001228,-0.00000582,0.00000540,0.000000 27,-0.00002069,0.00001947,0.00001567,0.00030712,0.00017924,0.00055355, -0.00055722,0.00038346,0.00041241,-0.00076463,0.00868866,0.00932680,-0 .04648826,0.01050996,0.04559687,-0.01382403,-0.00674064,0.02366807,-0. 00093496,-0.00038304,0.00000127,-0.00006183,0.00002746,0.00009936,-0.0 0016262,0.00064465,0.00031560,0.06024334,-0.00026541,0.00045506,0.0000 0077,-0.00046573,-0.00072104,0.00001153,0.00002125,0.00000682,-0.00006 064,-0.00001399,0.00002227,-0.00002740,-0.00000662,-0.00001753,-0.0000 2600,-0.00009644,-0.00006480,0.00007934,0.00001394,-0.00001203,0.00000 724,0.00000700,0.00001348,0.00000422,-0.00001058,0.00005142,0.00000767 ,0.00017683,-0.00017565,0.00068341,0.00075909,-0.00317353,-0.00022752, 0.01086947,-0.01857526,-0.02515163,0.01005076,-0.03866547,-0.03147844, -0.00958774,-0.00027294,0.01425743,-0.00068209,0.00009447,-0.00005678, 0.00020398,-0.00012768,-0.00045394,0.00061870,-0.00019659,-0.00043822, -0.01091190,0.05816732,0.00006986,-0.00008578,0.00008543,0.00020307,0. 00003715,0.00003977,-0.00002152,0.00003692,-0.00002079,-0.00001355,0.0 0002325,-0.00003454,-0.00001056,-0.00001470,-0.00003318,-0.00002817,-0 .00004689,-0.00001195,0.00001072,-0.00000732,0.00000327,0.00000274,0.0 0000481,0.00000777,0.00000941,0.00001546,0.00000545,-0.00029301,0.0001 5245,0.00000249,0.00008228,-0.00000387,0.00014820,0.00524647,-0.012280 62,-0.00707727,0.04721717,-0.03288989,-0.19216185,0.01368670,0.0060644 1,-0.01340143,0.00060608,0.00038000,-0.00022710,0.00002621,-0.00005866 ,0.00000996,0.00013825,0.00017738,0.00060882,-0.06418157,0.04056334,0. 23383270,-0.00051257,0.00025840,0.00120681,-0.00056131,0.00004250,0.00 036929,0.00003381,-0.00007175,-0.00008942,0.00004420,0.00000886,-0.000 07276,0.00019329,-0.00000333,-0.00005115,0.00026250,-0.00011901,-0.000 13519,0.00000142,-0.00001969,0.00002913,-0.00002645,0.00001138,-0.0000 1545,-0.00013260,-0.00007186,0.00006156,-0.00015265,0.00004260,-0.0000 8883,0.00008038,-0.00005964,0.00008507,0.00016247,0.00012133,-0.000139 22,-0.02731624,-0.01100761,-0.01038862,-0.12541079,0.00326105,-0.09040 625,0.00651573,-0.00111788,-0.00046346,-0.00001967,-0.00002383,0.00003 766,0.00005934,-0.00009180,0.00006352,-0.00063596,-0.00017335,0.000158 68,0.15835545,0.00034242,0.00016836,-0.00006528,0.00045256,-0.00036520 ,-0.00067412,-0.00012446,0.00005368,0.00010616,-0.00002616,-0.00000055 ,0.00003151,-0.00009418,-0.00004828,-0.00003056,0.00003885,-0.00015591 ,-0.00003746,0.00000564,-0.00000121,-0.00001114,-0.00000277,0.00001325 ,0.00000997,-0.00007882,0.00005751,0.00001962,0.00049139,-0.00149368,- 0.00089722,0.00012459,0.00011165,-0.00003946,-0.00002346,0.00003546,-0 .00004580,-0.01852575,-0.00255454,-0.00790537,0.00520865,-0.03422506,0 .00288908,-0.00518262,0.00303235,-0.00838320,0.00000825,-0.00001793,-0 .00004240,-0.00015182,-0.00031121,0.00006965,-0.00012191,0.00038884,-0 .00015610,0.00184863,0.04110534,0.00026137,0.00088356,-0.00065436,-0.0 0029167,-0.00174983,-0.00042333,0.00006206,-0.00001866,-0.00025026,-0. 00000781,0.00005863,-0.00009588,0.00005428,-0.00004108,-0.00010348,-0. 00015994,-0.00008267,0.00001999,0.00001966,-0.00002038,0.00001165,-0.0 0001043,0.00001591,0.00000662,0.00004434,0.00007040,0.00005075,0.00130 796,-0.00181445,-0.00044435,-0.00006327,-0.00003377,-0.00011494,0.0001 7966,-0.00012383,-0.00018411,-0.00122857,-0.00149824,0.00413069,-0.089 87645,0.00255342,-0.11873312,-0.01290292,-0.00355649,-0.03480861,0.000 01370,-0.00003300,-0.00000320,0.00003731,0.00001410,0.00009367,0.00048 732,0.00018676,0.00053989,0.10814700,0.00195556,0.15477810,-0.03282147 ,-0.01381776,0.00383397,-0.00158855,-0.00162726,-0.00047651,0.00001842 ,0.00016338,0.00001521,-0.00018033,-0.00013452,-0.00010835,0.00507678, -0.00163479,0.00130586,-0.13805020,-0.02735163,0.08286072,0.00010537,0 .00006915,-0.00004250,0.00066121,0.00029193,-0.00057425,-0.00992784,0. 00416201,0.01105470,0.00088003,-0.00087276,-0.00004308,-0.00006118,-0. 00000364,0.00017470,0.00002623,-0.00000300,-0.00002897,0.00003352,0.00 002633,0.00000329,-0.00013939,-0.00012354,0.00001155,0.00100749,0.0006 5804,-0.00020828,-0.00000899,-0.00001336,-0.00000710,-0.00000493,-0.00 000959,0.00000592,-0.00001104,-0.00000356,0.00000925,0.00000653,-0.000 00954,-0.00000161,0.17560326,-0.02058807,-0.00344142,0.00205320,-0.001 34353,-0.00111135,-0.00050882,0.00002371,0.00004814,-0.00008515,-0.000 07500,-0.00021682,0.00008757,-0.00878614,-0.00544012,0.01858557,-0.026 42246,-0.03913392,0.02267235,0.00016921,-0.00051815,0.00014721,-0.0001 4421,0.00049974,0.00007559,0.01489512,0.00077506,-0.01171893,0.0008664 7,-0.00096742,-0.00013127,-0.00009213,0.00010377,0.00017178,-0.0000079 1,-0.00003802,-0.00001880,0.00005924,-0.00002598,-0.00011291,-0.000095 79,0.00002594,0.00008184,0.00090220,0.00024978,0.00006275,0.00000118,0 .00000926,-0.00000940,-0.00000596,-0.00000252,0.00000572,0.00000659,0. 00001963,0.00000982,0.00001553,0.00001422,0.00001214,0.03997148,0.0494 6597,-0.00609091,-0.00024701,0.00774608,-0.00155744,-0.00171609,-0.000 70084,0.00006652,-0.00007924,-0.00011225,0.00010150,0.00004222,-0.0000 7091,0.01195978,0.01472076,-0.02603277,0.07989227,0.02231760,-0.096461 30,-0.00005448,0.00009897,0.00012917,-0.00006739,0.00020605,-0.0007060 1,0.01240486,-0.00342112,-0.00619631,0.00084854,-0.00064253,0.00008399 ,-0.00008248,-0.00012033,0.00019187,-0.00003219,-0.00006706,-0.0000180 8,-0.00005032,0.00007452,0.00011829,-0.00017609,-0.00018157,-0.0000241 6,0.00074839,0.00065769,-0.00038973,-0.00002526,0.00001609,0.00001385, 0.00000355,0.00000974,-0.00001451,-0.00001189,-0.00002587,-0.00000851, -0.00000469,-0.00000469,-0.00003902,-0.09650724,-0.03270831,0.12416374 ,0.00023597,0.00023564,-0.00014686,-0.00017206,-0.00021391,-0.00015259 ,0.00013328,-0.00030675,-0.00014720,-0.00223895,0.00874846,0.00799527, -0.11129414,0.00814830,0.08823883,0.00591756,-0.00078595,-0.00095954,0 .00013578,0.00033323,0.00026191,-0.02244393,-0.00241060,0.01409339,0.0 0061147,-0.00011707,-0.00021441,-0.00010552,0.00015240,0.00015552,0.00 003705,-0.00005650,-0.00000871,0.00007953,0.00005164,0.00001183,0.0000 1590,0.00002407,0.00013707,0.00010805,-0.00013805,0.00010599,0.0001461 3,0.00014526,-0.00016513,-0.00000758,-0.00002691,-0.00000579,-0.000041 71,-0.00003936,-0.00001527,-0.00005090,-0.00001231,-0.00001157,-0.0001 9167,0.00006290,-0.00010519,-0.00022335,0.00063954,-0.00065921,0.12959 545,-0.00000429,-0.00007538,-0.00006638,-0.00029767,0.00006628,-0.0002 5733,-0.00021020,-0.00029092,-0.00045399,0.01870767,-0.01445929,-0.022 72085,0.00771818,-0.03407464,-0.00985359,-0.00567863,-0.00089671,0.015 95144,0.00038215,-0.00302726,-0.00090710,-0.00688025,0.00322050,0.0040 7588,-0.00018154,-0.00025837,0.00096132,0.00004483,-0.00004560,0.00004 138,0.00002362,0.00000072,0.00001073,0.00002790,0.00000561,0.00001527, 0.00002017,-0.00001986,-0.00003011,-0.00000194,-0.00004274,-0.00001363 ,-0.00002140,-0.00003915,0.00003462,-0.00000903,-0.00000438,-0.0000136 2,-0.00003217,-0.00000506,-0.00000855,-0.00000222,0.00001342,0.0000024 3,0.00003183,0.00006823,0.00002255,0.00047357,-0.00074212,0.00143798,- 0.01460895,0.05129884,-0.00024001,-0.00012434,-0.00049409,-0.00018274, -0.00010062,-0.00029876,-0.00022396,-0.00047632,-0.00055414,0.01022602 ,-0.01322389,-0.00981392,0.08636677,-0.00996818,-0.13410226,0.01100682 ,0.01025523,-0.03189770,0.00031208,-0.00095261,-0.00014455,0.00137989, 0.00052872,0.00412070,0.00016237,0.00045772,0.00006612,0.00002707,-0.0 0006349,0.00002514,0.00001596,0.00004909,-0.00002956,0.00003172,0.0000 5161,-0.00002500,0.00004395,-0.00004832,-0.00012656,0.00004885,0.00002 236,-0.00001722,-0.00011222,-0.00010328,0.00011053,0.00000266,-0.00001 521,-0.00000749,0.00000449,-0.00000655,0.00003797,0.00001713,0.0000197 2,0.00003163,-0.00004217,0.00002125,0.00007825,-0.00067345,0.00146003, -0.00190920,-0.10821420,0.01230561,0.17443305,0.00005538,-0.00011708,0 .00013127,-0.00241728,-0.00128502,-0.00089838,-0.02244445,0.00601526,- 0.02462630,-0.05966273,0.03507696,-0.05062249,0.00030051,0.00882956,-0 .00337324,0.00017533,0.00021803,0.00010721,0.00515093,-0.00473775,0.00 996569,0.00035841,-0.00038576,0.00006755,0.00000214,0.00004280,-0.0000 2132,-0.00012508,0.00025076,-0.00012874,0.00000907,0.00003119,0.000011 59,0.00002514,-0.00000227,0.00001394,0.00002158,-0.00000938,-0.0000017 2,0.00002192,0.00000875,0.00001934,-0.00006776,0.00001785,0.00002468,- 0.00000414,0.00000259,-0.00001224,-0.00002924,-0.00000192,-0.00001174, -0.00000865,0.00000598,-0.00000131,-0.00002087,0.00001532,-0.00001394, 0.00005444,0.00000561,0.00000159,-0.00016412,0.00054742,0.00006726,0.0 7996090,-0.00012998,0.00007940,-0.00019961,-0.00108468,-0.00056726,-0. 00021307,-0.00244268,0.00561963,-0.00418733,0.03604982,-0.08239780,0.0 7002662,0.01200428,-0.03078300,0.01680101,0.00049232,-0.00305092,-0.00 073693,-0.00033204,0.00221277,0.00435893,-0.00014979,-0.00082644,0.000 21391,0.00016487,-0.00030853,0.00041937,-0.00006725,0.00016795,-0.0001 4634,-0.00002849,0.00000901,-0.00000238,-0.00003356,-0.00004052,0.0000 0884,-0.00001339,0.00000701,0.00001081,-0.00002053,0.00003461,-0.00001 123,-0.00005460,0.00000654,-0.00000673,0.00000604,0.00002922,0.0000048 1,0.00000766,0.00001678,-0.00001223,0.00000556,-0.00000074,-0.00000464 ,0.00001452,-0.00001320,-0.00000061,0.00003943,0.00002386,-0.00004414, 0.00046622,-0.00033553,0.00001427,-0.04445517,0.10946278,-0.00002294,- 0.00006726,0.00001845,-0.00069935,-0.00024729,-0.00010575,-0.01471009, 0.00213327,-0.00962395,-0.05312008,0.07122986,-0.13799278,-0.00032698, 0.00324162,0.00429828,0.00015820,-0.00094108,0.00001125,-0.00133689,0. 01109187,-0.02246837,0.00020825,-0.00000883,0.00036824,0.00002484,-0.0 0003686,0.00014456,-0.00004911,0.00005439,-0.00001363,0.00002071,0.000 01057,-0.00001186,0.00000996,0.00002320,-0.00001735,0.00001685,-0.0000 1730,-0.00005418,0.00001304,0.00001484,-0.00000410,-0.00003203,-0.0000 3994,0.00002423,-0.00001366,-0.00000534,-0.00000031,0.00000795,-0.0000 0446,0.00002392,0.00000656,0.00000433,0.00001343,0.00000317,-0.0000071 5,0.00002516,0.00000649,0.00002702,-0.00003342,-0.00002036,-0.00035640 ,0.00040652,0.07010577,-0.08591225,0.16463076,-0.00069046,0.00137564,- 0.00066594,0.00685798,0.00243269,-0.00850611,-0.07970978,-0.02351905,0 .07283133,-0.02770843,-0.01351506,0.01581963,-0.00009345,-0.00003933,0 .00009144,-0.00005364,0.00002853,0.00003155,-0.00248720,-0.00115681,-0 .00060630,-0.00003376,0.00004571,0.00001208,0.00002515,-0.00000555,-0. 00002473,0.00015255,0.00070521,-0.00105078,0.00015593,0.00002175,0.000 27250,0.00011694,-0.00006500,0.00004796,0.00004926,0.00002328,0.000104 30,-0.00008249,-0.00004579,0.00006388,0.00020009,0.00009671,0.00029160 ,-0.00012102,-0.00005072,-0.00016271,-0.00032928,0.00000933,0.00007886 ,-0.00004231,0.00000423,-0.00000399,-0.00001996,0.00008124,-0.00004223 ,-0.00002168,-0.00001493,0.00000220,0.00005621,-0.00017327,-0.00010046 ,-0.00075673,-0.00007221,0.00014666,0.10554907,0.00083944,-0.00157333, 0.00083958,-0.00026704,-0.00960221,0.02531050,-0.02379068,-0.04383635, 0.03600277,-0.01439987,-0.00286237,0.00799045,-0.00007167,-0.00022633, 0.00005346,0.00010197,0.00009571,-0.00003032,-0.00118264,-0.00024523,- 0.00038087,-0.00002298,0.00002772,-0.00000925,-0.00002295,-0.00003350, 0.00001078,-0.00107189,0.00001188,-0.00004683,0.00011048,-0.00004742,0 .00000458,-0.00013189,-0.00013276,0.00005780,-0.00002526,-0.00002345,- 0.00005809,0.00009883,0.00016388,-0.00006242,-0.00039567,-0.00065637,- 0.00035336,-0.00010283,0.00008926,-0.00006435,0.00007880,0.00012722,-0 .00001968,0.00003841,0.00000233,-0.00000124,0.00009817,-0.00008989,0.0 0004381,-0.00001332,-0.00001154,0.00002242,-0.00023513,-0.00041742,-0. 00020187,0.00018711,0.00054367,0.00010103,0.03178921,0.05664609,-0.000 42966,0.00102791,-0.00055401,-0.00022049,0.01760002,-0.02493378,0.0749 9211,0.03709088,-0.15212128,0.00360966,0.00193245,0.00429449,-0.000121 56,0.00014673,-0.00014049,-0.00000594,-0.00017883,-0.00005921,-0.00064 050,-0.00022698,-0.00015510,0.00000727,-0.00005321,0.00004059,-0.00001 475,0.00000561,0.00002261,0.00028225,0.00000240,-0.00035747,0.00004044 ,0.00003188,0.00011321,-0.00005158,-0.00000385,-0.00006881,0.00003306, -0.00003855,-0.00017672,-0.00014492,0.00006631,0.00000690,0.00031539,0 .00007387,0.00054636,-0.00015973,-0.00004088,-0.00006247,0.00000533,0. 00000485,0.00011346,0.00003362,0.00000098,0.00003691,0.00003612,-0.000 02594,0.00007237,0.00000006,0.00001444,-0.00002152,-0.00007569,-0.0001 2390,0.00007615,-0.00038564,-0.00022612,0.00071907,-0.08775352,-0.0537 3894,0.18914201,0.00023179,-0.00008625,0.00008231,0.00006106,0.0002375 2,0.00014945,0.00001555,-0.00002285,-0.00002273,0.00001341,-0.00000608 ,-0.00000206,0.00001750,-0.00000725,-0.00001277,0.00007980,-0.00009281 ,-0.00005832,-0.00000311,-0.00000018,0.00000450,-0.00001056,0.00000240 ,-0.00000085,-0.00009745,0.00002036,0.00001754,0.00026429,0.00091215,0 .00059539,-0.00009905,0.00030622,-0.00009662,-0.00178451,-0.00149435,0 .00069240,0.00272604,-0.01874012,0.00285892,-0.05720206,0.06095438,-0. 00207875,-0.00369146,0.01287113,0.00664589,0.00002313,0.00005331,-0.00 000067,-0.00005595,0.00006557,-0.00004307,-0.00002932,-0.00045951,0.00 006596,-0.00872138,0.01680528,-0.00670286,-0.00001202,0.00001149,0.000 00718,-0.00002022,0.00001713,-0.00000188,-0.00000502,0.00000063,-0.000 00227,-0.00000525,0.00000279,0.00000046,0.06796245,0.00012904,0.000127 40,0.00012288,-0.00009794,-0.00043965,0.00000781,-0.00003799,0.0000730 7,-0.00000564,-0.00003041,0.00003000,-0.00003284,-0.00004837,-0.000029 76,-0.00002949,-0.00010194,-0.00017693,0.00005800,0.00002339,-0.000013 77,0.00000542,0.00001368,0.00001922,0.00000750,-0.00002873,0.00009946, -0.00001349,0.00016132,-0.00026148,-0.00048310,0.00007670,0.00003639,- 0.00002104,-0.00138325,-0.00080528,0.00051681,-0.00489247,-0.02888940, 0.00598633,0.05864946,-0.19044911,0.00611442,0.01055442,-0.01497544,-0 .01233698,-0.00004627,-0.00003870,0.00003291,-0.00001733,0.00001132,0. 00000219,-0.00034793,-0.00034706,0.00047730,0.00754766,-0.00484597,0.0 0429203,-0.00000055,0.00004362,-0.00003186,0.00002022,0.00001719,0.000 02648,0.00001035,-0.00000724,0.00000723,0.00000497,-0.00001826,0.00001 946,-0.06977831,0.24111969,0.00019034,-0.00018634,-0.00008460,0.000130 26,-0.00053413,-0.00002824,-0.00004889,0.00003449,0.00007325,-0.000000 88,0.00001103,-0.00003705,0.00002581,-0.00000739,-0.00003204,-0.000029 54,-0.00006812,0.00008638,0.00000558,-0.00001280,0.00001608,0.00000084 ,0.00001449,0.00000462,-0.00003008,0.00003861,0.00002401,-0.00044634,- 0.00091322,-0.00148455,0.00025046,-0.00059812,0.00003561,0.00068825,0. 00062975,-0.00006337,0.00015340,0.00799768,0.00159222,-0.00276957,0.00 837682,-0.03460646,0.01365867,-0.02389656,-0.00856218,-0.00011019,-0.0 0010378,0.00003769,0.00002243,-0.00003106,0.00005674,0.00021729,0.0004 7697,-0.00012884,-0.00991951,0.01359422,-0.00129953,-0.00000796,0.0000 2048,-0.00001455,-0.00003302,0.00001433,0.00002042,0.00000314,0.000006 40,0.00000516,0.00002392,0.00000239,0.00002824,-0.00196368,-0.00408488 ,0.04405550,-0.00014268,-0.00002708,-0.00006174,-0.00000854,0.00031430 ,-0.00005092,0.00001294,-0.00004566,0.00002513,0.00003022,-0.00003537, 0.00003977,0.00002371,0.00002085,0.00002771,0.00008140,0.00010563,-0.0 0005193,-0.00002262,0.00001609,-0.00000510,-0.00001367,-0.00001304,-0. 00000608,0.00001300,-0.00004750,0.00000202,0.00002226,-0.00022724,-0.0 0017617,-0.00019058,0.00005796,0.00007278,-0.01046851,0.01468874,-0.00 766493,-0.14349552,0.02554425,-0.08261921,-0.03106311,-0.00884417,-0.0 0989628,-0.00206674,-0.00057971,0.00108298,0.00006785,0.00005528,-0.00 005121,-0.00005542,0.00102535,-0.00015255,0.00339549,-0.00013361,-0.00 270574,-0.00175984,-0.00163599,0.00055725,-0.00000838,-0.00002775,0.00 002953,0.00000429,-0.00000955,-0.00002396,-0.00000779,0.00000759,-0.00 000988,-0.00000206,0.00000807,-0.00002424,0.00013516,-0.00029353,-0.00 025757,0.18501144,-0.00001121,-0.00002470,0.00007754,0.00006086,-0.000 01332,0.00002544,-0.00000289,0.00001937,-0.00000322,-0.00000750,0.0000 0881,-0.00000987,-0.00001339,-0.00000615,-0.00000739,-0.00001626,-0.00 002581,0.00000993,0.00000581,-0.00000248,0.00000041,0.00000345,0.00000 334,0.00000224,0.00000849,0.00001526,-0.00000537,-0.00008000,0.0001353 2,-0.00003763,0.00001945,0.00003602,0.00001035,0.02382466,-0.01916157, 0.01432523,0.02535811,-0.03791687,0.01799609,-0.01654944,-0.00022090,- 0.00563410,-0.00010347,-0.00002136,-0.00024570,-0.00001555,-0.00000615 ,0.00005928,0.00081490,-0.00296293,-0.00006877,-0.00165454,0.00395627, -0.00200462,-0.00147114,-0.00102316,0.00052322,0.00000346,0.00000695,- 0.00000664,0.00000574,0.00000190,0.00000828,0.00000141,-0.00000231,0.0 0000271,-0.00000953,-0.00000759,0.00000753,-0.00086007,-0.00022068,-0. 00031823,-0.02971101,0.05809108,0.00014575,-0.00008939,-0.00001572,0.0 0004149,-0.00002221,0.00001508,0.00000718,0.00001202,-0.00001390,0.000 00169,0.00000637,-0.00001874,0.00001109,-0.00000453,-0.00001403,0.0000 0768,-0.00003350,-0.00000591,0.00000289,-0.00000380,0.00000674,-0.0000 0157,0.00000356,0.00000230,-0.00002556,0.00000996,0.00000862,0.0000170 9,0.00013737,-0.00019684,-0.00007045,-0.00017627,-0.00000538,-0.003112 83,0.00534589,0.00263024,-0.08355224,0.01861893,-0.09760176,-0.0001323 0,-0.00136727,0.00536193,0.00068597,0.00012679,-0.00018079,0.00000847, 0.00000763,-0.00002604,-0.00015106,-0.00026263,0.00015410,-0.01624602, 0.00215025,-0.02225580,0.00043994,0.00062912,-0.00014119,-0.00000168,0 .00000804,-0.00000081,-0.00001529,0.00000430,0.00000796,-0.00000196,0. 00000005,0.00000397,-0.00001440,0.00000058,0.00001375,0.00004868,-0.00 029644,0.00036223,0.10143541,-0.02518221,0.11174611,-0.00012441,0.0002 2647,-0.00016293,-0.00037714,-0.00016905,-0.00002558,0.00006036,-0.000 00204,-0.00002206,0.00001737,-0.00000797,0.00000008,0.00002130,0.00000 855,0.00000820,-0.00000664,0.00004411,-0.00000414,-0.00000897,0.000004 72,0.00000298,-0.00000894,-0.00000432,-0.00000273,-0.00000199,-0.00001 284,0.00000641,-0.00022795,-0.00006667,0.00124523,-0.01915405,-0.00556 906,0.01486900,-0.15694201,-0.08282716,0.01244538,0.00322993,-0.005039 10,-0.00029556,-0.00014561,0.00101451,0.00021241,0.00004567,0.00016292 ,0.00000610,-0.00049083,0.00033270,0.00035041,-0.01899658,-0.00856953, -0.00606941,0.00021312,0.00004295,-0.00020943,-0.00005142,-0.00001855, -0.00001697,-0.00000971,-0.00001320,0.00000671,-0.00000765,-0.00000608 ,-0.00000614,-0.00000904,0.00000243,-0.00000220,-0.00002780,-0.0000157 3,-0.00000630,0.00016057,0.00005496,-0.00003134,0.00059803,0.00043322, 0.00009488,0.19162395,0.00013521,-0.00024885,0.00007847,0.00036611,0.0 0024262,0.00003197,-0.00000110,-0.00004927,0.00000930,0.00001965,-0.00 002109,0.00001463,0.00002550,0.00001207,0.00000908,0.00007821,0.000015 75,-0.00000571,-0.00001046,0.00000690,0.00000167,-0.00000527,-0.000002 18,-0.00000269,-0.00000680,-0.00001470,-0.00000385,-0.00022092,0.00023 461,-0.00049421,-0.00034480,0.00382502,0.00124799,-0.08125809,-0.08712 732,0.00906350,-0.01873163,-0.03301991,0.00029523,0.00066727,-0.002966 60,-0.00016330,0.00009605,-0.00008658,-0.00027685,0.00028341,0.0001824 8,-0.00029177,-0.00065327,0.00390217,-0.00085029,-0.00007601,-0.000867 48,-0.00039882,0.00009111,0.00005278,0.00001034,-0.00000365,0.00000069 ,0.00001268,-0.00000980,-0.00000375,-0.00000976,-0.00000186,0.00001057 ,-0.00000507,-0.00000187,0.00003130,0.00000132,-0.00038477,-0.00033616 ,0.00010688,-0.00019793,-0.00058071,0.00046644,0.10016771,0.11646909,0 .00032435,-0.00052140,0.00027561,0.00083289,0.00041459,0.00018068,-0.0 0005670,0.00001142,0.00004358,-0.00000073,0.00000280,-0.00001272,0.000 01184,0.00000444,-0.00000671,0.00009326,-0.00004073,-0.00000479,-0.000 00048,-0.00000340,0.00000672,0.00000116,0.00000314,0.00000200,-0.00001 349,0.00000075,-0.00000960,0.00009857,0.00006860,-0.00212136,0.0256930 3,0.00748303,-0.01205033,0.01086112,0.00862810,-0.03378234,-0.00016951 ,-0.00010683,0.00344732,0.00043771,-0.00026562,-0.00048204,-0.00013349 ,0.00015119,-0.00018348,0.00044817,-0.00014923,-0.00024805,-0.01633881 ,-0.00687775,0.00024585,-0.00009767,-0.00047653,0.00002161,-0.00001383 ,-0.00001366,0.00002876,0.00000589,0.00001707,0.00000614,-0.00000783,- 0.00000049,0.00000422,0.00000111,0.00000212,0.00000361,0.00003458,-0.0 0000291,0.00001563,-0.00004489,-0.00003712,0.00001137,0.00005262,0.000 55511,0.00025641,-0.02250241,-0.00921244,0.04454586,0.00029177,-0.0011 0698,0.00060498,0.00091919,-0.00045557,-0.00028872,-0.00004184,0.00001 842,0.00015088,0.00001475,-0.00001074,0.00001787,0.00003315,0.00002171 ,0.00001729,0.00019269,-0.00001335,-0.00003540,-0.00001413,0.00000312, -0.00000078,-0.00000731,-0.00000410,-0.00000343,-0.00001714,-0.0000327 4,-0.00001166,-0.02709285,-0.01172277,-0.01619290,-0.10895691,-0.00125 231,-0.08978659,0.00659856,0.00028098,0.00602198,-0.00016431,-0.000249 14,0.00011793,-0.00006315,0.00004497,-0.00022651,-0.00058404,-0.001368 54,0.00009099,-0.00818025,0.00649509,-0.01097008,-0.00061082,0.0002862 2,0.00126175,0.00004876,0.00001538,-0.00000878,0.00000251,-0.00002339, -0.00003209,0.00000229,0.00000218,0.00002478,-0.00000749,-0.00000528,- 0.00001525,-0.00000449,0.00000665,-0.00000845,0.00003158,-0.00000514,0 .00000109,0.00001566,-0.00001917,0.00002548,0.00003283,0.00008435,0.00 012742,0.00054783,0.00006265,0.00058550,0.13722221,-0.00033049,-0.0001 2167,0.00018738,-0.00071024,-0.00114919,0.00022600,0.00004840,-0.00011 040,0.00002707,0.00002021,-0.00002384,0.00002863,0.00001350,0.00001112 ,0.00001629,0.00010255,0.00000516,-0.00007619,-0.00001586,0.00001721,- 0.00000569,-0.00000891,-0.00000997,-0.00000314,-0.00000441,-0.00003699 ,0.00000149,-0.02032830,-0.00217172,-0.01304418,-0.00135892,-0.0346073 9,-0.00113338,-0.00222069,0.00215138,-0.00821593,0.00002389,-0.0000841 6,-0.00013800,0.00003174,0.00022617,0.00017719,-0.00002616,-0.00209695 ,0.00045802,0.01546575,-0.00345401,0.01453337,0.00045065,0.00012104,-0 .00065333,0.00001120,0.00005098,0.00000424,0.00002403,-0.00000799,0.00 000500,-0.00000164,-0.00001457,0.00002668,0.00000066,-0.00000402,-0.00 001743,-0.00000586,0.00000628,-0.00000616,-0.00000292,0.00001860,-0.00 000667,-0.00003130,-0.00000206,0.00003216,0.00010930,-0.00012558,-0.00 018440,-0.00015802,0.00035602,0.00035642,0.00911676,0.04146601,0.00005 150,0.00013437,-0.00012231,0.00009996,0.00066545,-0.00008879,0.0000526 2,-0.00001804,-0.00004508,0.00003758,-0.00003123,0.00001256,0.00003446 ,0.00001591,0.00001031,0.00007584,0.00008328,-0.00004156,-0.00001615,0 .00000979,0.00001248,-0.00001172,-0.00000550,-0.00000275,-0.00000505,- 0.00002690,0.00000692,-0.00624123,-0.00581906,0.00219294,-0.08817319,- 0.00147383,-0.13452691,-0.00723655,-0.00502573,-0.03423599,-0.00016238 ,0.00010693,0.00017704,-0.00016931,0.00004130,0.00003700,-0.00022422,- 0.00031620,-0.00022897,-0.00782018,0.00474425,-0.00312111,0.00117466,- 0.00058916,-0.00244224,-0.00004573,0.00006950,-0.00002627,0.00000016,- 0.00001769,-0.00004992,-0.00000808,-0.00000817,0.00002924,-0.00001092, -0.00000677,-0.00001431,-0.00000573,0.00000999,-0.00000328,-0.00001479 ,0.00000605,-0.00001873,0.00002506,-0.00002309,0.00001130,0.00013546,- 0.00011378,0.00000578,0.00012081,0.00022979,-0.00039952,0.10825083,0.0 0732268,0.17260691,-0.00049804,-0.00029122,-0.00038498,-0.00269237,0.0 2006793,0.00313749,-0.03755530,0.02377873,0.01432555,-0.00437916,-0.02 164619,-0.01416481,-0.00234739,-0.00131789,-0.00088649,-0.00001389,0.0 0010964,0.00004373,-0.00011183,-0.00091179,-0.00025616,0.00006957,-0.0 0048433,-0.00010893,-0.00000811,0.00000426,-0.00000917,-0.00126612,0.0 0032053,-0.00091932,0.00021339,0.00002737,0.00006973,-0.00001176,-0.00 009289,0.00005648,0.00004401,-0.00004089,-0.00007197,0.00015041,0.0001 4865,0.00003709,-0.00032813,-0.00076776,-0.00001743,-0.00025946,-0.000 01699,-0.00008960,-0.00004381,0.00003458,0.00001547,0.00000665,0.00000 931,0.00000525,-0.00000046,0.00001006,0.00001397,0.00001678,-0.0000148 4,-0.00002030,-0.00005041,0.00012906,0.00007245,-0.00040345,-0.0003704 9,-0.00037385,-0.00092855,0.00827475,0.01069414,-0.00000537,0.00000978 ,0.00001711,-0.00001333,-0.00000052,-0.00000325,-0.00002515,0.00000720 ,0.00001147,-0.00002590,0.00001856,-0.00002070,0.05023830,0.00023141,0 .00083150,0.00012738,0.01495777,-0.03322336,-0.00163655,0.02103480,-0. 15650120,-0.07868355,-0.01048557,-0.01665479,-0.01290195,-0.00101919,- 0.00040198,-0.00034779,-0.00003034,0.00022177,-0.00000901,-0.00049025, -0.00007665,0.00009937,-0.00002839,-0.00020538,-0.00006560,0.00000982, -0.00001771,-0.00000530,0.00128333,-0.00011828,0.00016660,-0.00004485, -0.00009989,0.00008036,-0.00006745,-0.00013632,0.00000219,-0.00003811, 0.00005574,0.00008145,-0.00027485,-0.00004623,-0.00000208,0.00050520,0 .00067692,0.00035601,-0.00004287,0.00011874,0.00001054,0.00002569,0.00 004121,-0.00001132,-0.00000324,-0.00002105,-0.00000773,0.00000683,-0.0 0001372,-0.00003744,-0.00001790,-0.00003405,-0.00000415,-0.00001816,0. 00004737,-0.00001255,-0.00027306,0.00011815,-0.00029779,0.00179935,0.0 0230756,-0.00360495,0.00000034,-0.00002027,0.00001440,0.00002307,-0.00 000285,-0.00000098,-0.00000087,0.00002954,0.00001213,0.00000609,0.0000 3965,0.00001968,-0.02693961,0.20305719,-0.00044368,-0.00037573,-0.0007 7496,-0.00177391,0.01024950,0.00800508,0.01261489,-0.07838800,-0.08150 703,-0.00620972,-0.01231099,-0.00487905,-0.00066548,-0.00021031,-0.000 06916,0.00003780,0.00002899,-0.00002861,0.00021277,0.00017836,0.000692 66,-0.00001926,-0.00013223,-0.00001987,-0.00001470,-0.00001785,-0.0000 1039,-0.00098324,0.00058550,-0.00047195,0.00004083,-0.00002638,-0.0001 7709,-0.00005655,-0.00001336,-0.00001418,-0.00001874,-0.00001835,-0.00 004573,0.00016982,0.00012361,-0.00002950,-0.00056355,-0.00055287,-0.00 035228,-0.00002154,0.00001613,0.00010834,0.00006241,-0.00001034,0.0000 0730,0.00001700,-0.00000109,-0.00000134,0.00001030,-0.00002426,0.00000 774,-0.00001812,0.00002214,0.00004842,-0.00002312,-0.00000088,0.000025 07,-0.00042138,-0.00019645,-0.00034822,0.00898069,-0.01540220,-0.01652 444,0.00000215,-0.00001002,0.00000139,0.00000666,0.00000100,0.00000688 ,0.00000925,0.00000003,-0.00000132,-0.00003890,0.00002765,0.00003594,- 0.01097156,0.09642410,0.09634732,0.00392413,-0.00616768,0.00000859,0.0 0881011,0.00684604,-0.00347694,-0.00094547,0.00034917,0.00071474,-0.00 001040,0.00002860,-0.00001274,0.00005168,0.00002826,0.00000513,0.00044 016,-0.00002308,0.00010976,0.00000043,-0.00000080,0.00000235,-0.000000 43,0.00000333,-0.00000167,-0.00006021,-0.00003388,-0.00005310,-0.01416 890,0.02679916,-0.01066295,-0.00060684,-0.00086160,-0.00108660,-0.0000 5215,-0.00002049,-0.00007483,-0.00016932,-0.00008877,-0.00019676,0.006 17985,0.00287294,0.00169169,-0.08712281,0.01603143,-0.08232058,-0.0000 6078,-0.00008137,0.00001730,0.00001320,0.00000592,0.00002957,0.0001114 7,0.00002397,-0.00002529,0.00002537,0.00058263,0.00013947,-0.00001015, 0.00004649,0.00002455,-0.00003060,0.00000967,-0.00000762,-0.00000624,0 .00000143,-0.00000423,0.00009386,-0.00007839,0.00013251,0.00014212,-0. 00006907,0.00032185,-0.00019277,-0.00009100,0.00029861,0.00004589,-0.0 0006032,-0.00000175,-0.00003362,-0.00029944,0.00006016,-0.00003116,0.0 0011199,-0.00011466,0.08594307,0.00345234,-0.00430059,0.00062880,0.007 26421,0.00109108,-0.00083239,0.00013635,0.00016592,0.00017540,-0.00000 746,0.00000564,-0.00005586,0.00001708,-0.00001586,-0.00004360,0.000142 06,-0.00028787,0.00018221,0.00003748,-0.00003633,0.00003504,0.00002174 ,0.00003545,0.00000702,-0.00009910,0.00010168,-0.00006498,0.01456703,- 0.00668962,0.02052508,0.00007865,-0.00133448,-0.00065389,0.00023225,0. 00032307,-0.00003414,-0.00035480,-0.00016043,0.00048967,-0.00274752,0. 00511993,-0.00888807,0.02510661,-0.05621096,0.04310325,-0.00007254,-0. 00009960,-0.00002333,0.00000370,-0.00003677,0.00004754,-0.00002556,-0. 00004365,-0.00001137,0.00063770,0.00003656,-0.00158487,0.00000157,0.00 011144,-0.00005067,-0.00004037,0.00001851,0.00003539,0.00002385,0.0000 0902,0.00001453,0.00003178,-0.00000118,0.00004999,-0.00036067,0.000183 28,-0.00069027,-0.00006313,0.00003153,0.00006080,0.00002868,-0.0000709 3,-0.00009024,-0.00024409,-0.00037784,0.00004505,0.00000089,0.00001941 ,-0.00002434,-0.04648617,0.06157909,-0.00248571,0.00239334,-0.00059854 ,-0.00351965,-0.00051876,0.00027028,0.00023770,-0.00023449,-0.00009181 ,0.00007411,-0.00010983,0.00015186,-0.00001501,0.00003765,0.00007960,0 .00003528,0.00046014,-0.00026107,-0.00006728,0.00005873,-0.00003344,-0 .00003887,-0.00005208,-0.00001361,0.00010868,-0.00015870,0.00004564,-0 .00218286,0.00351507,-0.00276748,-0.00035487,0.00143113,0.00021325,-0. 00044168,-0.00048441,0.00000665,0.00032214,-0.00005530,-0.00098983,-0. 00911809,0.00061771,-0.03565325,-0.07872810,0.04696198,-0.15349542,0.0 0015507,0.00020045,0.00002801,0.00001643,0.00004156,-0.00007458,0.0000 3871,0.00005838,0.00003266,0.00120880,-0.00090711,-0.00221932,-0.00001 809,-0.00013624,0.00010254,0.00007163,-0.00002806,-0.00006912,-0.00001 962,0.00000661,-0.00002507,-0.00001448,0.00001436,-0.00012541,-0.00019 713,-0.00012125,0.00000309,0.00016753,0.00006156,-0.00010960,-0.000029 40,0.00008278,0.00016235,0.00015658,-0.00005463,0.00012913,-0.00004127 ,0.00002798,0.00005257,0.09398225,-0.05244015,0.19487733,-0.02545639,0 .00390887,-0.03016649,0.01710231,0.00921210,0.00607163,0.00017120,-0.0 0100071,-0.00191806,0.00001482,0.00003949,0.00013819,-0.00107490,-0.00 098089,-0.00113479,-0.00984717,0.00043519,-0.02401010,0.00000279,0.000 01542,-0.00005233,-0.00005361,0.00019716,-0.00021836,-0.00026125,-0.00 015271,-0.00053892,-0.01327011,0.00226845,-0.00163915,0.00086971,-0.00 024426,-0.00160470,0.00006329,0.00039404,0.00024889,-0.00018820,-0.000 15266,0.00019774,0.00174930,0.00061895,-0.00038288,-0.01734097,-0.0075 8065,0.00168457,-0.00001803,-0.00004474,0.00002167,-0.00001076,-0.0000 0322,-0.00000413,0.00001752,-0.00000029,-0.00002312,-0.00021005,-0.000 05823,0.00013051,-0.00041372,0.00001723,-0.00078048,-0.00002794,-0.000 01089,0.00005841,0.00000126,-0.00001484,0.00000328,-0.00017501,0.00020 533,-0.00014863,-0.00010585,-0.00006302,-0.00008656,0.00008356,-0.0000 2623,-0.00004645,0.00005192,-0.00003031,-0.00011133,-0.00014774,0.0000 6624,0.00004507,0.00026054,-0.00022101,0.00019387,-0.00227657,-0.00128 252,0.00069890,0.05048970,0.01382279,-0.05936937,0.06762534,-0.0072230 5,-0.03013492,0.02582897,-0.00123693,-0.00123362,0.00136377,-0.0000697 5,0.00001019,-0.00006254,-0.00129322,-0.00063071,-0.00075526,-0.005101 17,0.00590206,-0.00680984,0.00002535,-0.00000616,0.00001309,-0.0000714 6,0.00019267,-0.00021189,-0.00020416,0.00019743,-0.00026541,0.00557801 ,-0.00669023,0.00325260,-0.00044864,0.00048724,0.00080646,-0.00008458, -0.00027194,-0.00013752,0.00018278,-0.00001095,-0.00029509,-0.00107870 ,-0.00012793,0.00023010,0.00190682,0.00349872,0.00184595,0.00007612,0. 00005751,-0.00000886,0.00001015,0.00000661,-0.00000243,0.00001365,0.00 004149,0.00002372,0.00016759,0.00003041,-0.00005239,-0.00021853,0.0003 0075,-0.00029220,-0.00001499,-0.00001641,0.00006852,-0.00001588,-0.000 02395,-0.00000429,0.00022181,-0.00027936,0.00019231,0.00006139,0.00011 616,0.00007446,-0.00008366,0.00002142,0.00003432,-0.00004381,0.0000223 2,0.00008711,0.00006918,-0.00007096,-0.00002907,-0.00005560,0.00000903 ,0.00005828,0.00062141,0.00083434,-0.00066690,-0.00551094,0.08713960,- 0.04503407,0.08006525,-0.17880660,-0.00946669,0.00584828,-0.01006413,0 .00005902,0.00048446,0.00142923,0.00011869,-0.00013094,-0.00001535,-0. 00120595,-0.00088353,-0.00051562,-0.01814597,0.00266492,-0.02076605,-0 .00000097,-0.00003535,0.00008257,-0.00010581,0.00020264,-0.00021959,-0 .00020236,-0.00020913,-0.00028856,0.00761769,-0.00218274,0.00248536,-0 .00027027,-0.00047942,0.00135842,-0.00012044,-0.00035173,-0.00014023,- 0.00019944,0.00050192,0.00066567,-0.00165629,-0.00134790,0.00001264,0. 01528575,0.00781747,-0.00260341,-0.00011222,0.00003308,0.00006385,0.00 001127,0.00003723,-0.00006161,-0.00010364,-0.00015695,-0.00002969,-0.0 0002700,-0.00003773,-0.00027885,-0.00056293,-0.00009786,0.00011941,-0. 00007833,-0.00003606,0.00006082,0.00002617,0.00001508,0.00000553,0.000 12754,-0.00008936,0.00007723,0.00003310,-0.00014929,-0.00008276,0.0001 2203,-0.00002845,0.00000412,0.00000915,0.00005344,0.00004551,0.0001648 0,0.00010952,0.00009943,-0.00016054,0.00020709,-0.00008414,0.00050122, 0.00008836,0.00037113,0.05337634,-0.09191164,0.20707605||0.00000009,0. 00000253,-0.00000218,-0.00004993,-0.00000382,-0.00001819,0.00001138,0. 00000545,0.00000370,0.00000463,0.00000646,0.00001205,-0.00000715,-0.00 000230,-0.00000774,-0.00000655,0.00000318,-0.00000598,-0.00000050,-0.0 0000119,-0.00000146,-0.00000123,-0.00000029,0.00000013,0.00000519,-0.0 0000328,0.00000385,0.00002147,-0.00007704,0.00000881,-0.00000049,-0.00 001293,0.00000427,-0.00000248,0.00000185,-0.00000503,0.00000303,0.0000 0079,0.00000142,-0.00000440,0.00000099,0.00000535,-0.00000059,0.000075 64,0.00000299,0.00000050,0.00000054,0.00000043,-0.00000002,-0.00000057 ,-0.00000080,0.00000027,-0.00000162,-0.00000017,-0.00000379,0.00000222 ,0.00000133,-0.00000417,0.00000108,-0.00000353,-0.00000021,-0.00000192 ,-0.00000390,0.00000340,0.00000198,-0.00000019,-0.00000049,-0.00000342 ,0.00000010,-0.00000041,-0.00000045,-0.00000135,0.00000152,0.00000064, 0.,-0.00000041,0.00000162,0.00000038,-0.00000100,-0.00000147,0.0000001 5,0.00000241,0.00000206,-0.00000232,0.00000804,-0.00000125,0.00000258, 0.00002185,0.00000452,0.00000532|||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:54:33 2017.