Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7652. 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 23-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic _optimisedTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.44688 -0.04905 0.01584 C -1.11703 0.73285 1.09025 C -1.59545 2.08031 0.66989 C -0.58583 3.03939 0.13962 C 0.6086 2.24789 -0.44105 C 0.17474 0.89679 -1.04042 H 0.33275 -0.70989 0.44109 H -0.88512 0.5425 2.12145 H -1.03764 3.68083 -0.64205 H 1.11704 2.85321 -1.21208 H 1.04021 0.40361 -1.51643 H -1.17927 -0.72427 -0.47811 H -0.56468 1.07951 -1.84376 H 1.35335 2.06969 0.35785 H -0.23831 3.72522 0.93614 C -3.94823 3.03939 0.13962 C -2.93861 2.08031 0.66989 C -3.41703 0.73285 1.09025 C -4.08717 -0.04906 0.01584 C -4.70881 0.89679 -1.04042 C -5.14266 2.24789 -0.44105 H -4.29575 3.72522 0.93614 H -3.64894 0.5425 2.12145 H -3.35478 -0.72426 -0.47812 H -3.96939 1.07951 -1.84376 H -5.88741 2.06969 0.35785 H -3.49642 3.68082 -0.64205 H -5.6511 2.8532 -1.21208 H -5.57428 0.4036 -1.51643 H -4.8668 -0.7099 0.44109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5481 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.107 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.1119 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4904 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4901 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.3432 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5461 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.1075 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.1071 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5404 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.1043 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1066 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.104 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.107 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4901 calculate D2E/DX2 analytically ! ! R18 R(16,21) 1.5461 calculate D2E/DX2 analytically ! ! R19 R(16,22) 1.1071 calculate D2E/DX2 analytically ! ! R20 R(16,27) 1.1075 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4904 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.074 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.5481 calculate D2E/DX2 analytically ! ! R25 R(19,24) 1.1119 calculate D2E/DX2 analytically ! ! R26 R(19,30) 1.107 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.5404 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.107 calculate D2E/DX2 analytically ! ! R29 R(20,29) 1.104 calculate D2E/DX2 analytically ! ! R30 R(21,26) 1.1066 calculate D2E/DX2 analytically ! ! R31 R(21,28) 1.1043 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.633 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.6988 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.0698 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.1229 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 109.4144 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 105.7862 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.5781 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.188 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.0253 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.6965 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 108.7236 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 132.6534 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.1233 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 110.3365 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 110.8172 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 110.279 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 110.1734 calculate D2E/DX2 analytically ! ! A18 A(9,4,15) 106.0858 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.1831 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 109.714 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 109.3432 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 109.8027 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.2201 calculate D2E/DX2 analytically ! ! A24 A(10,5,14) 106.4076 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.5496 calculate D2E/DX2 analytically ! ! A26 A(1,6,11) 109.6343 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 109.1324 calculate D2E/DX2 analytically ! ! A28 A(5,6,11) 109.8029 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 109.0088 calculate D2E/DX2 analytically ! ! A30 A(11,6,13) 106.5271 calculate D2E/DX2 analytically ! ! A31 A(17,16,21) 109.1234 calculate D2E/DX2 analytically ! ! A32 A(17,16,22) 110.8172 calculate D2E/DX2 analytically ! ! A33 A(17,16,27) 110.3364 calculate D2E/DX2 analytically ! ! A34 A(21,16,22) 110.1734 calculate D2E/DX2 analytically ! ! A35 A(21,16,27) 110.279 calculate D2E/DX2 analytically ! ! A36 A(22,16,27) 106.0857 calculate D2E/DX2 analytically ! ! A37 A(3,17,16) 132.653 calculate D2E/DX2 analytically ! ! A38 A(3,17,18) 108.7241 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 117.6964 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 114.5784 calculate D2E/DX2 analytically ! ! A41 A(17,18,23) 120.0253 calculate D2E/DX2 analytically ! ! A42 A(19,18,23) 120.1878 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 110.6328 calculate D2E/DX2 analytically ! ! A44 A(18,19,24) 110.0699 calculate D2E/DX2 analytically ! ! A45 A(18,19,30) 110.6988 calculate D2E/DX2 analytically ! ! A46 A(20,19,24) 109.4143 calculate D2E/DX2 analytically ! ! A47 A(20,19,30) 110.123 calculate D2E/DX2 analytically ! ! A48 A(24,19,30) 105.7863 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 112.5496 calculate D2E/DX2 analytically ! ! A50 A(19,20,25) 109.1325 calculate D2E/DX2 analytically ! ! A51 A(19,20,29) 109.6343 calculate D2E/DX2 analytically ! ! A52 A(21,20,25) 109.0088 calculate D2E/DX2 analytically ! ! A53 A(21,20,29) 109.8029 calculate D2E/DX2 analytically ! ! A54 A(25,20,29) 106.5271 calculate D2E/DX2 analytically ! ! A55 A(16,21,20) 112.1831 calculate D2E/DX2 analytically ! ! A56 A(16,21,26) 109.3433 calculate D2E/DX2 analytically ! ! A57 A(16,21,28) 109.714 calculate D2E/DX2 analytically ! ! A58 A(20,21,26) 109.2201 calculate D2E/DX2 analytically ! ! A59 A(20,21,28) 109.8027 calculate D2E/DX2 analytically ! ! A60 A(26,21,28) 106.4076 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.3742 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -128.1329 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 148.7352 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -5.7719 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -94.6706 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 110.8223 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 29.7992 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,11) 152.3204 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -91.3551 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -92.8978 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,11) 29.6234 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 145.9479 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 151.2319 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,11) -86.2469 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,13) 30.0776 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -58.7951 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) 111.5806 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 95.757 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,17) -93.8674 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 25.1611 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) 146.4755 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) -96.3275 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -142.4062 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,9) -21.0918 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,15) 96.1052 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -168.3883 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,18) -0.0003 calculate D2E/DX2 analytically ! ! D28 D(4,3,17,16) 0.0002 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,18) 168.3882 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 32.1669 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,10) 154.4939 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -89.1598 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) -89.1824 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,10) 33.1445 calculate D2E/DX2 analytically ! ! D35 D(9,4,5,14) 149.4908 calculate D2E/DX2 analytically ! ! D36 D(15,4,5,6) 154.0455 calculate D2E/DX2 analytically ! ! D37 D(15,4,5,10) -83.6276 calculate D2E/DX2 analytically ! ! D38 D(15,4,5,14) 32.7187 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -62.2287 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,11) 175.345 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,13) 58.9962 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,1) 175.4948 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,11) 53.0685 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,13) -63.2803 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,1) 59.1687 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,11) -63.2576 calculate D2E/DX2 analytically ! ! D47 D(14,5,6,13) -179.6064 calculate D2E/DX2 analytically ! ! D48 D(21,16,17,3) 142.406 calculate D2E/DX2 analytically ! ! D49 D(21,16,17,18) -25.161 calculate D2E/DX2 analytically ! ! D50 D(22,16,17,3) -96.1054 calculate D2E/DX2 analytically ! ! D51 D(22,16,17,18) 96.3277 calculate D2E/DX2 analytically ! ! D52 D(27,16,17,3) 21.0915 calculate D2E/DX2 analytically ! ! D53 D(27,16,17,18) -146.4755 calculate D2E/DX2 analytically ! ! D54 D(17,16,21,20) -32.167 calculate D2E/DX2 analytically ! ! D55 D(17,16,21,26) 89.1598 calculate D2E/DX2 analytically ! ! D56 D(17,16,21,28) -154.4939 calculate D2E/DX2 analytically ! ! D57 D(22,16,21,20) -154.0456 calculate D2E/DX2 analytically ! ! D58 D(22,16,21,26) -32.7188 calculate D2E/DX2 analytically ! ! D59 D(22,16,21,28) 83.6275 calculate D2E/DX2 analytically ! ! D60 D(27,16,21,20) 89.1824 calculate D2E/DX2 analytically ! ! D61 D(27,16,21,26) -149.4909 calculate D2E/DX2 analytically ! ! D62 D(27,16,21,28) -33.1446 calculate D2E/DX2 analytically ! ! D63 D(3,17,18,19) -111.58 calculate D2E/DX2 analytically ! ! D64 D(3,17,18,23) 93.868 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 58.7952 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,23) -95.7567 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -26.3747 calculate D2E/DX2 analytically ! ! D68 D(17,18,19,24) 94.67 calculate D2E/DX2 analytically ! ! D69 D(17,18,19,30) -148.7357 calculate D2E/DX2 analytically ! ! D70 D(23,18,19,20) 128.1323 calculate D2E/DX2 analytically ! ! D71 D(23,18,19,24) -110.8229 calculate D2E/DX2 analytically ! ! D72 D(23,18,19,30) 5.7713 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,21) -29.7988 calculate D2E/DX2 analytically ! ! D74 D(18,19,20,25) 91.3555 calculate D2E/DX2 analytically ! ! D75 D(18,19,20,29) -152.3201 calculate D2E/DX2 analytically ! ! D76 D(24,19,20,21) -151.2314 calculate D2E/DX2 analytically ! ! D77 D(24,19,20,25) -30.0772 calculate D2E/DX2 analytically ! ! D78 D(24,19,20,29) 86.2473 calculate D2E/DX2 analytically ! ! D79 D(30,19,20,21) 92.8982 calculate D2E/DX2 analytically ! ! D80 D(30,19,20,25) -145.9476 calculate D2E/DX2 analytically ! ! D81 D(30,19,20,29) -29.6231 calculate D2E/DX2 analytically ! ! D82 D(19,20,21,16) 62.2283 calculate D2E/DX2 analytically ! ! D83 D(19,20,21,26) -59.1691 calculate D2E/DX2 analytically ! ! D84 D(19,20,21,28) -175.4951 calculate D2E/DX2 analytically ! ! D85 D(25,20,21,16) -58.9966 calculate D2E/DX2 analytically ! ! D86 D(25,20,21,26) 179.606 calculate D2E/DX2 analytically ! ! D87 D(25,20,21,28) 63.28 calculate D2E/DX2 analytically ! ! D88 D(29,20,21,16) -175.3454 calculate D2E/DX2 analytically ! ! D89 D(29,20,21,26) 63.2572 calculate D2E/DX2 analytically ! ! D90 D(29,20,21,28) -53.0688 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 -0.446881 -0.049055 0.015841 2 6 0 -1.117028 0.732848 1.090251 3 6 0 -1.595453 2.080310 0.669887 4 6 0 -0.585830 3.039393 0.139617 5 6 0 0.608601 2.247894 -0.441048 6 6 0 0.174745 0.896792 -1.040422 7 1 0 0.332755 -0.709894 0.441091 8 1 0 -0.885123 0.542496 2.121455 9 1 0 -1.037637 3.680827 -0.642051 10 1 0 1.117041 2.853206 -1.212083 11 1 0 1.040215 0.403605 -1.516431 12 1 0 -1.179269 -0.724266 -0.478111 13 1 0 -0.564679 1.079506 -1.843756 14 1 0 1.353352 2.069694 0.357852 15 1 0 -0.238313 3.725219 0.936141 16 6 0 -3.948231 3.039389 0.139620 17 6 0 -2.938606 2.080306 0.669891 18 6 0 -3.417028 0.732852 1.090248 19 6 0 -4.087170 -0.049056 0.015838 20 6 0 -4.708805 0.896790 -1.040422 21 6 0 -5.142661 2.247891 -0.441046 22 1 0 -4.295749 3.725216 0.936144 23 1 0 -3.648939 0.542500 2.121451 24 1 0 -3.354778 -0.724259 -0.478118 25 1 0 -3.969386 1.079507 -1.843760 26 1 0 -5.887413 2.069689 0.357853 27 1 0 -3.496422 3.680824 -0.642047 28 1 0 -5.651101 2.853204 -1.212081 29 1 0 -5.574276 0.403600 -1.516426 30 1 0 -4.866799 -0.709902 0.441089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488229 0.000000 3 C 2.506230 1.490386 0.000000 4 C 3.094049 2.550691 1.490089 0.000000 5 C 2.568806 2.760079 2.473887 1.546062 0.000000 6 C 1.548140 2.497063 2.731204 2.561583 1.540440 7 H 1.106968 2.145876 3.399349 3.871929 3.098834 8 H 2.230605 1.073963 2.230805 3.201836 3.421405 9 H 3.833254 3.420198 2.143361 1.107507 2.191757 10 H 3.518063 3.845481 3.390694 2.182093 1.104268 11 H 2.182708 3.399543 3.812882 3.511965 2.178105 12 H 1.111886 2.141685 3.058881 3.859908 3.468658 13 H 2.178446 3.005604 2.895256 2.788436 2.170094 14 H 2.801233 2.902816 2.965287 2.179075 1.106639 15 H 3.890449 3.122527 2.149057 1.107057 2.190069 16 C 4.670467 3.773532 2.595492 3.362401 4.661369 17 C 3.342253 2.304450 1.343153 2.595495 3.720880 18 C 3.253844 2.300000 2.304448 3.773528 4.565732 19 C 3.640289 3.253841 3.342250 4.670463 5.247379 20 C 4.491582 4.179415 3.744174 4.793971 5.519016 21 C 5.247386 4.565736 3.720879 4.661368 5.751262 22 H 5.468625 4.368327 3.173044 3.855944 5.303941 23 H 3.877719 2.740471 2.947660 4.420948 5.253705 24 H 3.025849 3.096848 3.504104 4.713146 4.954134 25 H 4.140025 4.106646 3.599387 4.384449 4.928559 26 H 5.848541 5.008006 4.303301 5.393954 6.547381 27 H 4.862563 4.165685 2.810071 3.081230 4.352574 28 H 6.083979 5.509488 4.537339 5.245829 6.335989 29 H 5.370560 5.173995 4.839665 5.880007 6.541088 30 H 4.489235 4.069855 4.305733 5.698666 6.285438 6 7 8 9 10 6 C 0.000000 7 H 2.191184 0.000000 8 H 3.353552 2.423908 0.000000 9 H 3.062584 4.725421 4.184417 0.000000 10 H 2.178289 4.005468 4.523330 2.377505 0.000000 11 H 1.104018 2.360566 4.118304 3.977712 2.469631 12 H 2.185721 1.769564 2.906708 4.410417 4.313938 13 H 1.107013 3.037740 4.014220 2.904248 2.524521 14 H 2.172552 2.962205 3.233172 3.051620 1.770432 15 H 3.475258 4.499047 3.457320 1.769627 2.685565 16 C 4.793970 5.698671 4.420947 3.081235 5.245831 17 C 3.744173 4.305737 2.947658 2.810079 4.537342 18 C 4.179410 4.069864 2.740468 4.165683 5.509484 19 C 4.491574 4.489241 3.877713 4.862561 6.083973 20 C 4.883550 5.494874 4.974287 4.624612 6.147968 21 C 5.519015 6.285447 5.253705 4.352577 6.335990 22 H 5.647310 6.429489 4.813215 3.620492 5.888427 23 H 4.974286 4.499554 2.763816 4.930004 6.258305 24 H 3.924478 3.800401 3.802847 4.980040 5.773571 25 H 4.225229 5.189501 5.052127 4.099527 5.423722 26 H 6.330926 6.813479 5.519558 5.207293 7.220871 27 H 4.624609 5.925723 4.930003 2.458785 4.721645 28 H 6.147967 7.157875 6.258305 4.721646 6.768142 29 H 5.789738 6.321768 5.936466 5.664437 7.132105 30 H 5.494862 5.199554 4.499542 5.925721 7.157867 11 12 13 14 15 11 H 0.000000 12 H 2.697464 0.000000 13 H 1.771911 2.344419 0.000000 14 H 2.527221 3.862540 3.083244 0.000000 15 H 4.322368 4.762712 3.851511 2.368244 0.000000 16 C 5.880005 4.713156 4.384444 5.393952 3.855943 17 C 4.839664 3.504112 3.599382 4.303299 3.173044 18 C 5.173992 3.096855 4.106634 5.008001 4.368322 19 C 5.370552 3.025852 4.140010 5.848534 5.468620 20 C 5.789736 3.924492 4.225223 6.330926 5.647310 21 C 6.541085 4.954146 4.928553 6.547379 5.303939 22 H 6.746906 5.613417 5.352430 5.915025 4.057436 23 H 5.936467 3.802853 5.052119 5.519558 4.813214 24 H 4.654690 2.175509 3.592101 5.538186 5.613407 25 H 5.065579 3.592123 3.404707 5.844579 5.352434 26 H 7.367551 5.538198 5.844574 7.240765 5.915026 27 H 5.664432 4.980049 4.099522 5.207288 3.620487 28 H 7.132102 5.773585 5.423717 7.220868 5.888424 29 H 6.614491 4.654704 5.065576 7.367552 6.746906 30 H 6.321756 3.800396 5.189483 6.813469 6.429483 16 17 18 19 20 16 C 0.000000 17 C 1.490091 0.000000 18 C 2.550683 1.490376 0.000000 19 C 3.094046 2.506226 1.488230 0.000000 20 C 2.561582 2.731206 2.497062 1.548141 0.000000 21 C 1.546061 2.473888 2.760075 2.568807 1.540440 22 H 1.107058 2.149059 3.122522 3.890450 3.475259 23 H 3.201825 2.230795 1.073963 2.230603 3.353547 24 H 3.859901 3.058874 2.141686 1.111886 2.185721 25 H 2.788437 2.895263 3.005607 2.178447 1.107013 26 H 2.179076 2.965290 2.902815 2.801237 2.172552 27 H 1.107508 2.143361 3.420188 3.833249 3.062584 28 H 2.182092 3.390696 3.845477 3.518065 2.178289 29 H 3.511964 3.812884 3.399540 2.182708 1.104018 30 H 3.871929 3.399344 2.145876 1.106968 2.191186 21 22 23 24 25 21 C 0.000000 22 H 2.190069 0.000000 23 H 3.421397 3.457311 0.000000 24 H 3.468656 4.762708 2.906711 0.000000 25 H 2.170093 3.851513 4.014220 2.344417 0.000000 26 H 1.106640 2.368245 3.233164 3.862542 3.083243 27 H 2.191758 1.769627 4.184407 4.410407 2.904248 28 H 1.104269 2.685564 4.523322 4.313936 2.524517 29 H 2.178105 4.322368 4.118296 2.697466 1.771911 30 H 3.098839 4.499050 2.423904 1.769564 3.037741 26 27 28 29 30 26 H 0.000000 27 H 3.051622 0.000000 28 H 1.770433 2.377506 0.000000 29 H 2.527218 3.977715 2.469633 0.000000 30 H 2.962213 4.725420 4.005474 2.360567 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 -1.820148 -1.529265 0.001245 2 6 0 -1.150001 -0.747362 -1.073165 3 6 0 -0.671576 0.600100 -0.652801 4 6 0 -1.681199 1.559183 -0.122531 5 6 0 -2.875630 0.767684 0.458134 6 6 0 -2.441774 -0.583418 1.057508 7 1 0 -2.599784 -2.190104 -0.424005 8 1 0 -1.381906 -0.937714 -2.104369 9 1 0 -1.229392 2.200617 0.659137 10 1 0 -3.384070 1.372996 1.229169 11 1 0 -3.307244 -1.076605 1.533517 12 1 0 -1.087760 -2.204476 0.495197 13 1 0 -1.702350 -0.400704 1.860842 14 1 0 -3.620381 0.589484 -0.340766 15 1 0 -2.028716 2.245009 -0.919055 16 6 0 1.681202 1.559179 -0.122534 17 6 0 0.671577 0.600096 -0.652805 18 6 0 1.149999 -0.747358 -1.073162 19 6 0 1.820141 -1.529266 0.001248 20 6 0 2.441776 -0.583420 1.057508 21 6 0 2.875632 0.767681 0.458132 22 1 0 2.028720 2.245006 -0.919058 23 1 0 1.381910 -0.937710 -2.104365 24 1 0 1.087749 -2.204469 0.495204 25 1 0 1.702357 -0.400703 1.860846 26 1 0 3.620384 0.589479 -0.340767 27 1 0 1.229393 2.200614 0.659133 28 1 0 3.384072 1.372994 1.229167 29 1 0 3.307247 -1.076610 1.533512 30 1 0 2.599770 -2.190112 -0.424003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6596159 0.6853314 0.5965249 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.439580975866 -2.889892091629 0.002352751029 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.173186737667 -1.412309507230 -2.027987903404 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.269094616931 1.134024684305 -1.233615067280 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.177005658695 2.946428814794 -0.231549990795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.434153072005 1.450712377807 0.865747834157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -4.614283946224 -1.102500346176 1.998400545330 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -4.912879448009 -4.138696879959 -0.801253286980 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.611423661767 -1.772022674043 -3.976681050541 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.323214213467 4.158563442117 1.245588456046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.394965473904 2.594586243366 2.322792823027 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -6.249785184244 -2.034488775525 2.897927192118 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -2.055568180545 -4.165855906802 0.935786753820 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.216975104296 -0.757220868248 3.516481798565 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -6.841528485392 1.113963123230 -0.643954373405 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.833717668349 4.242452102684 -1.736762209065 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 34 - 37 3.177011380246 2.946421516380 -0.231555659973 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 1.269096707633 1.134017229456 -1.233622626184 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 42 - 45 2.173183367970 -1.412301770141 -2.027982234226 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 46 - 49 3.439568278690 -2.889893699337 0.002358420208 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 50 - 53 4.614288110030 -1.102503747292 1.998400545330 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 54 - 57 5.434157026468 1.450707154187 0.865744054705 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 58 - 58 3.833725173363 4.242446747841 -1.736767878244 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 2.611431659920 -1.772014901022 -3.976673491636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 2.055548029082 -4.165842510179 0.935799981903 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 3.216988688423 -0.757218714754 3.516489357470 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 6.841534357192 1.113954235552 -0.643956263131 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 2.323216056181 4.158557963425 1.245580897141 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 6.394969334577 2.594582988252 2.322789043575 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 6.249791314193 -2.034497711721 2.897917743488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 4.912853625142 -4.138711594951 -0.801249507528 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8758895763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.870146971629E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 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=8.32D-03 Max=6.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.49D-04 Max=1.07D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.77D-04 Max=7.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.11D-05 Max=1.56D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.97D-05 Max=2.88D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=4.01D-06 Max=4.94D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.47D-07 Max=1.36D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 90 RMS=1.63D-07 Max=1.63D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 20 RMS=2.35D-08 Max=2.59D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=3.06D-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 -- -1.08628 -1.05712 -0.97610 -0.96056 -0.93334 Alpha occ. eigenvalues -- -0.87285 -0.80893 -0.79184 -0.74491 -0.71938 Alpha occ. eigenvalues -- -0.66072 -0.60487 -0.60033 -0.59585 -0.57578 Alpha occ. eigenvalues -- -0.55845 -0.52063 -0.51905 -0.50497 -0.49069 Alpha occ. eigenvalues -- -0.47983 -0.46308 -0.45998 -0.45607 -0.44074 Alpha occ. eigenvalues -- -0.43697 -0.43293 -0.42808 -0.41302 -0.40168 Alpha occ. eigenvalues -- -0.38835 -0.32624 -0.27222 Alpha virt. eigenvalues -- 0.00939 0.06124 0.14898 0.15280 0.15774 Alpha virt. eigenvalues -- 0.15863 0.16365 0.16477 0.16910 0.18089 Alpha virt. eigenvalues -- 0.18567 0.18751 0.20307 0.20611 0.20822 Alpha virt. eigenvalues -- 0.21145 0.21230 0.21445 0.22540 0.22649 Alpha virt. eigenvalues -- 0.22718 0.22948 0.23445 0.23718 0.23833 Alpha virt. eigenvalues -- 0.24223 0.24235 0.24255 0.24367 0.24495 Alpha virt. eigenvalues -- 0.24619 0.25178 0.25281 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08628 -1.05712 -0.97610 -0.96056 -0.93334 1 1 C 1S 0.22834 0.25064 -0.18451 -0.28664 -0.34480 2 1PX 0.01522 -0.01734 0.06059 -0.04005 0.00798 3 1PY 0.06910 0.07197 -0.00720 0.00177 0.00145 4 1PZ -0.00360 0.01247 -0.06784 0.03707 -0.00294 5 2 C 1S 0.26140 0.17810 0.13060 -0.25346 -0.14446 6 1PX 0.01731 -0.05703 0.10539 -0.00359 0.05752 7 1PY 0.05806 0.01658 0.11966 0.05632 0.08966 8 1PZ 0.07065 0.06535 -0.03196 -0.03963 -0.05265 9 3 C 1S 0.35407 0.14436 0.38819 0.01994 0.08612 10 1PX 0.03719 -0.12487 0.15395 -0.05397 -0.07601 11 1PY -0.04398 -0.00731 -0.02163 0.17047 0.08497 12 1PZ 0.02055 0.02347 -0.03393 0.06262 0.02736 13 4 C 1S 0.23567 0.24921 0.05920 0.32638 0.32682 14 1PX 0.01929 -0.03541 0.11612 -0.02880 -0.03515 15 1PY -0.07306 -0.06947 -0.00807 0.00776 0.00129 16 1PZ -0.00118 0.01285 -0.05788 0.02392 0.00631 17 5 C 1S 0.21788 0.30395 -0.21520 0.24668 0.19833 18 1PX 0.05775 0.05822 0.01642 0.03621 0.03769 19 1PY -0.02767 -0.03639 0.06496 0.07636 0.10987 20 1PZ -0.01176 -0.00753 -0.04047 -0.01800 -0.03923 21 6 C 1S 0.22294 0.29827 -0.30305 -0.03145 -0.15892 22 1PX 0.02390 0.01183 0.01917 -0.04594 -0.03836 23 1PY 0.02050 0.03170 -0.00252 0.11337 0.12479 24 1PZ -0.05487 -0.06171 0.01943 0.02774 0.02883 25 7 H 1S 0.08221 0.09855 -0.08972 -0.12361 -0.15950 26 8 H 1S 0.08915 0.06030 0.05534 -0.10682 -0.05843 27 9 H 1S 0.09593 0.08973 0.02980 0.15630 0.13916 28 10 H 1S 0.07854 0.11598 -0.09847 0.11961 0.09857 29 11 H 1S 0.07989 0.11465 -0.14200 -0.01578 -0.07981 30 12 H 1S 0.09389 0.08669 -0.07848 -0.14109 -0.14729 31 13 H 1S 0.09632 0.12202 -0.12290 -0.00927 -0.06202 32 14 H 1S 0.09022 0.12772 -0.09383 0.09821 0.08036 33 15 H 1S 0.08588 0.09416 0.02744 0.14573 0.15165 34 16 C 1S 0.23567 -0.24921 0.05920 0.32637 -0.32682 35 1PX -0.01929 -0.03541 -0.11612 0.02880 -0.03515 36 1PY -0.07307 0.06947 -0.00807 0.00776 -0.00129 37 1PZ -0.00118 -0.01285 -0.05788 0.02392 -0.00631 38 17 C 1S 0.35408 -0.14436 0.38819 0.01994 -0.08612 39 1PX -0.03718 -0.12487 -0.15395 0.05396 -0.07601 40 1PY -0.04398 0.00731 -0.02163 0.17047 -0.08497 41 1PZ 0.02055 -0.02347 -0.03393 0.06262 -0.02736 42 18 C 1S 0.26141 -0.17810 0.13060 -0.25346 0.14447 43 1PX -0.01731 -0.05703 -0.10539 0.00359 0.05752 44 1PY 0.05806 -0.01658 0.11966 0.05632 -0.08966 45 1PZ 0.07065 -0.06535 -0.03196 -0.03963 0.05265 46 19 C 1S 0.22834 -0.25064 -0.18451 -0.28663 0.34480 47 1PX -0.01522 -0.01734 -0.06059 0.04005 0.00798 48 1PY 0.06910 -0.07197 -0.00720 0.00178 -0.00145 49 1PZ -0.00360 -0.01247 -0.06784 0.03707 0.00294 50 20 C 1S 0.22295 -0.29826 -0.30306 -0.03145 0.15892 51 1PX -0.02390 0.01183 -0.01917 0.04594 -0.03836 52 1PY 0.02050 -0.03170 -0.00252 0.11337 -0.12479 53 1PZ -0.05487 0.06171 0.01943 0.02774 -0.02883 54 21 C 1S 0.21789 -0.30394 -0.21521 0.24668 -0.19833 55 1PX -0.05775 0.05822 -0.01642 -0.03621 0.03770 56 1PY -0.02767 0.03639 0.06496 0.07636 -0.10987 57 1PZ -0.01176 0.00753 -0.04048 -0.01800 0.03923 58 22 H 1S 0.08588 -0.09416 0.02744 0.14573 -0.15165 59 23 H 1S 0.08916 -0.06030 0.05534 -0.10682 0.05843 60 24 H 1S 0.09389 -0.08669 -0.07848 -0.14109 0.14729 61 25 H 1S 0.09632 -0.12202 -0.12290 -0.00926 0.06202 62 26 H 1S 0.09022 -0.12771 -0.09383 0.09821 -0.08036 63 27 H 1S 0.09593 -0.08973 0.02980 0.15630 -0.13916 64 28 H 1S 0.07854 -0.11597 -0.09847 0.11961 -0.09857 65 29 H 1S 0.07989 -0.11464 -0.14201 -0.01578 0.07981 66 30 H 1S 0.08221 -0.09855 -0.08972 -0.12361 0.15950 6 7 8 9 10 O O O O O Eigenvalues -- -0.87285 -0.80893 -0.79184 -0.74491 -0.71938 1 1 C 1S 0.12407 0.24677 -0.08328 -0.05855 0.24651 2 1PX 0.07694 0.03890 0.05938 0.04820 -0.01631 3 1PY 0.00038 -0.08934 0.03793 0.04242 -0.18077 4 1PZ -0.13463 -0.08368 -0.17042 -0.17640 -0.02931 5 2 C 1S 0.29750 0.03591 0.27995 0.24819 -0.16978 6 1PX -0.05190 -0.10681 0.00052 -0.04849 -0.02747 7 1PY 0.02541 -0.14737 -0.02032 -0.01899 -0.18832 8 1PZ 0.01573 0.03694 -0.08640 -0.06490 0.05043 9 3 C 1S 0.20298 -0.15382 -0.14240 -0.04297 -0.21588 10 1PX -0.14931 -0.16580 -0.10472 0.03383 0.14002 11 1PY -0.02354 0.11422 -0.18310 -0.13208 0.07915 12 1PZ -0.01056 0.05602 -0.09184 -0.05819 0.03273 13 4 C 1S 0.17449 0.26792 -0.06822 -0.22252 0.09471 14 1PX 0.07951 -0.00678 -0.18362 -0.12599 -0.12237 15 1PY -0.01330 0.08886 -0.03173 -0.08276 0.13711 16 1PZ -0.07378 -0.01253 0.02806 0.03172 0.06137 17 5 C 1S -0.21271 -0.10462 0.25758 0.26631 0.10840 18 1PX 0.06961 0.06959 -0.07777 -0.14061 -0.06029 19 1PY 0.08009 0.12858 0.06614 0.00813 0.15042 20 1PZ -0.09519 -0.09881 -0.03934 -0.00797 -0.05637 21 6 C 1S -0.28462 -0.23146 -0.19220 -0.15753 -0.19153 22 1PX 0.07367 0.07109 -0.05302 -0.07647 0.00095 23 1PY -0.05687 -0.08343 0.13047 0.14206 -0.05912 24 1PZ -0.06309 -0.08223 -0.06419 -0.07768 -0.09538 25 7 H 1S 0.05404 0.14313 -0.03626 -0.02080 0.19114 26 8 H 1S 0.13751 0.02745 0.18482 0.16443 -0.08821 27 9 H 1S 0.06011 0.14571 -0.07504 -0.14075 0.08556 28 10 H 1S -0.12688 -0.06510 0.14266 0.15971 0.09328 29 11 H 1S -0.16212 -0.13598 -0.11311 -0.09424 -0.09707 30 12 H 1S 0.04655 0.13965 -0.07438 -0.06648 0.15622 31 13 H 1S -0.13038 -0.11778 -0.12379 -0.12173 -0.13233 32 14 H 1S -0.08933 -0.04326 0.15735 0.18032 0.08505 33 15 H 1S 0.08795 0.15725 -0.01911 -0.12091 0.09171 34 16 C 1S -0.17448 0.26792 -0.06822 0.22252 -0.09470 35 1PX 0.07951 0.00678 0.18362 -0.12599 -0.12237 36 1PY 0.01330 0.08886 -0.03173 0.08276 -0.13711 37 1PZ 0.07378 -0.01253 0.02806 -0.03172 -0.06137 38 17 C 1S -0.20298 -0.15382 -0.14240 0.04297 0.21587 39 1PX -0.14932 0.16581 0.10472 0.03382 0.14002 40 1PY 0.02355 0.11422 -0.18310 0.13208 -0.07915 41 1PZ 0.01056 0.05602 -0.09184 0.05819 -0.03273 42 18 C 1S -0.29750 0.03591 0.27995 -0.24819 0.16978 43 1PX -0.05190 0.10681 -0.00052 -0.04849 -0.02747 44 1PY -0.02541 -0.14737 -0.02032 0.01899 0.18832 45 1PZ -0.01572 0.03694 -0.08640 0.06490 -0.05043 46 19 C 1S -0.12407 0.24677 -0.08328 0.05856 -0.24651 47 1PX 0.07694 -0.03890 -0.05938 0.04820 -0.01631 48 1PY -0.00038 -0.08934 0.03793 -0.04242 0.18077 49 1PZ 0.13463 -0.08368 -0.17041 0.17640 0.02932 50 20 C 1S 0.28462 -0.23147 -0.19220 0.15753 0.19154 51 1PX 0.07367 -0.07109 0.05302 -0.07647 0.00095 52 1PY 0.05687 -0.08343 0.13047 -0.14206 0.05912 53 1PZ 0.06309 -0.08223 -0.06419 0.07768 0.09538 54 21 C 1S 0.21271 -0.10462 0.25758 -0.26631 -0.10840 55 1PX 0.06961 -0.06959 0.07777 -0.14061 -0.06030 56 1PY -0.08009 0.12858 0.06614 -0.00813 -0.15042 57 1PZ 0.09519 -0.09881 -0.03934 0.00797 0.05637 58 22 H 1S -0.08795 0.15726 -0.01911 0.12091 -0.09171 59 23 H 1S -0.13751 0.02746 0.18482 -0.16443 0.08820 60 24 H 1S -0.04654 0.13965 -0.07438 0.06648 -0.15621 61 25 H 1S 0.13038 -0.11779 -0.12379 0.12173 0.13233 62 26 H 1S 0.08933 -0.04326 0.15735 -0.18032 -0.08505 63 27 H 1S -0.06011 0.14571 -0.07505 0.14075 -0.08556 64 28 H 1S 0.12688 -0.06510 0.14266 -0.15971 -0.09328 65 29 H 1S 0.16212 -0.13598 -0.11311 0.09424 0.09707 66 30 H 1S -0.05403 0.14313 -0.03626 0.02080 -0.19114 11 12 13 14 15 O O O O O Eigenvalues -- -0.66072 -0.60487 -0.60033 -0.59585 -0.57578 1 1 C 1S 0.15510 -0.00225 -0.07644 -0.00687 0.04159 2 1PX 0.00206 0.21530 0.02737 0.17663 0.24427 3 1PY -0.14634 0.15999 -0.02580 -0.16273 0.07391 4 1PZ 0.02197 0.04934 -0.10835 0.02205 0.02106 5 2 C 1S -0.21001 -0.00096 0.18353 0.04039 0.01477 6 1PX 0.03100 0.03317 -0.05373 0.13297 0.02063 7 1PY -0.00488 0.03559 -0.14283 -0.10724 -0.04620 8 1PZ 0.16419 0.26107 -0.22491 -0.06300 0.16862 9 3 C 1S 0.14334 -0.04013 -0.16238 -0.05076 -0.03465 10 1PX 0.22691 -0.11681 0.11701 0.21211 0.02990 11 1PY 0.03631 -0.15340 -0.00581 -0.05364 -0.06032 12 1PZ 0.05431 0.15608 -0.03591 -0.00380 0.05890 13 4 C 1S -0.13180 0.00060 0.07822 -0.00194 -0.02144 14 1PX -0.01614 -0.04354 -0.02641 -0.00350 -0.01887 15 1PY -0.07589 -0.14472 0.25253 0.20030 -0.07435 16 1PZ 0.01673 0.14276 0.10484 0.20284 0.23712 17 5 C 1S 0.17764 0.01656 -0.06968 0.01768 0.04656 18 1PX -0.15661 0.19273 0.01831 -0.04396 0.17639 19 1PY 0.04630 0.02206 0.09548 0.18910 0.09800 20 1PZ -0.03768 0.01614 0.16563 0.23588 0.15742 21 6 C 1S -0.17605 -0.02636 0.07037 -0.02268 -0.03551 22 1PX -0.03622 0.24128 -0.03647 0.03934 0.27302 23 1PY 0.00168 0.12608 0.00893 0.03153 0.16674 24 1PZ -0.13356 -0.03865 0.21019 0.22266 0.03304 25 7 H 1S 0.12019 -0.18088 -0.00964 -0.02597 -0.13524 26 8 H 1S -0.21102 -0.17647 0.26091 0.05622 -0.09787 27 9 H 1S -0.08886 -0.00168 0.17339 0.17749 0.06710 28 10 H 1S 0.12840 -0.03641 0.07493 0.20460 0.08000 29 11 H 1S -0.10132 -0.18979 0.11187 0.02359 -0.20770 30 12 H 1S 0.14026 0.04694 -0.04246 0.15758 0.09716 31 13 H 1S -0.15603 0.09100 0.11961 0.12203 0.14124 32 14 H 1S 0.15951 -0.09220 -0.12722 -0.10615 -0.14893 33 15 H 1S -0.09564 -0.11855 0.09789 -0.01427 -0.15452 34 16 C 1S -0.13180 0.00059 -0.07822 -0.00193 0.02144 35 1PX 0.01614 0.04354 -0.02641 0.00350 -0.01887 36 1PY -0.07589 -0.14472 -0.25251 0.20033 0.07435 37 1PZ 0.01673 0.14276 -0.10482 0.20285 -0.23712 38 17 C 1S 0.14334 -0.04013 0.16238 -0.05077 0.03465 39 1PX -0.22691 0.11681 0.11698 -0.21212 0.02990 40 1PY 0.03631 -0.15340 0.00581 -0.05364 0.06032 41 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0.01350 0.06064 0.02169 0.00309 9 3 C 1S 0.06399 -0.01812 0.18948 0.08021 0.01710 10 1PX -0.03852 0.02342 0.16514 -0.07899 0.00265 11 1PY 0.02060 0.04049 -0.01567 -0.00404 -0.11083 12 1PZ 0.10371 0.00476 -0.07942 -0.02525 -0.01682 13 4 C 1S -0.05199 -0.02376 -0.11176 -0.05840 -0.00303 14 1PX -0.10408 -0.07663 0.07190 0.07746 0.05247 15 1PY 0.14194 -0.07809 -0.10342 0.04224 0.00221 16 1PZ -0.18895 -0.01746 0.23821 0.27513 -0.08050 17 5 C 1S 0.07912 -0.09581 -0.03083 -0.05946 0.09044 18 1PX 0.08323 -0.02530 -0.02897 0.01982 0.01966 19 1PY -0.17766 -0.03607 -0.10840 -0.17056 0.10951 20 1PZ -0.21518 0.02466 -0.25299 -0.29793 0.08635 21 6 C 1S -0.08789 -0.03304 -0.05070 -0.09803 0.09113 22 1PX -0.14725 0.34724 -0.06151 -0.00589 -0.28687 23 1PY -0.09957 0.15066 0.03333 0.04977 -0.15392 24 1PZ 0.10134 -0.00268 -0.01493 0.00418 -0.01201 25 7 H 1S -0.09037 -0.05565 0.08657 0.06490 0.18964 26 8 H 1S 0.03303 -0.09765 0.09113 0.05209 0.09896 27 9 H 1S 0.14940 0.09231 -0.06758 -0.19253 0.03915 28 10 H 1S 0.22296 0.05314 0.22776 0.32462 -0.15771 29 11 H 1S -0.13287 0.33674 0.00493 0.07539 -0.32108 30 12 H 1S 0.13152 0.22397 -0.09409 0.03425 -0.20511 31 13 H 1S 0.12240 -0.23985 0.08051 0.05777 0.16130 32 14 H 1S -0.20342 0.05975 -0.19964 -0.18980 0.02864 33 15 H 1S -0.21365 0.02004 0.31589 0.22884 -0.03606 34 16 C 1S 0.05199 -0.02376 0.11176 -0.05841 0.00303 35 1PX -0.10408 0.07662 0.07190 -0.07746 0.05247 36 1PY -0.14195 -0.07810 0.10342 0.04223 -0.00222 37 1PZ 0.18895 -0.01746 -0.23819 0.27515 0.08049 38 17 C 1S -0.06400 -0.01811 -0.18948 0.08022 -0.01711 39 1PX -0.03854 -0.02342 0.16515 0.07899 0.00264 40 1PY -0.02060 0.04049 0.01567 -0.00405 0.11084 41 1PZ -0.10371 0.00476 0.07942 -0.02526 0.01682 42 18 C 1S 0.07195 0.11987 0.07490 -0.05693 0.12880 43 1PX 0.07984 0.03294 -0.05452 -0.00353 -0.03121 44 1PY -0.02431 -0.03745 0.06981 -0.07126 -0.00173 45 1PZ 0.05790 0.01350 -0.06064 0.02169 -0.00309 46 19 C 1S -0.07703 -0.14211 -0.00091 -0.02787 -0.02205 47 1PX -0.09892 0.20183 0.07320 0.01064 0.25960 48 1PY -0.12630 0.00273 -0.00842 0.07450 -0.02046 49 1PZ 0.08827 -0.03911 -0.10085 0.05126 -0.06400 50 20 C 1S 0.08789 -0.03304 0.05069 -0.09804 -0.09113 51 1PX -0.14726 -0.34722 -0.06152 0.00589 -0.28688 52 1PY 0.09958 0.15065 -0.03332 0.04977 0.15393 53 1PZ -0.10135 -0.00268 0.01493 0.00418 0.01201 54 21 C 1S -0.07912 -0.09580 0.03083 -0.05946 -0.09044 55 1PX 0.08323 0.02530 -0.02896 -0.01982 0.01966 56 1PY 0.17766 -0.03607 0.10838 -0.17057 -0.10951 57 1PZ 0.21518 0.02465 0.25296 -0.29796 -0.08635 58 22 H 1S 0.21366 0.02005 -0.31587 0.22887 0.03605 59 23 H 1S -0.03303 -0.09765 -0.09113 0.05209 -0.09897 60 24 H 1S -0.13153 0.22395 0.09411 0.03425 0.20513 61 25 H 1S -0.12240 -0.23984 -0.08051 0.05778 -0.16131 62 26 H 1S 0.20342 0.05974 0.19963 -0.18981 -0.02863 63 27 H 1S -0.14941 0.09230 0.06757 -0.19254 -0.03914 64 28 H 1S -0.22296 0.05314 -0.22773 0.32464 0.15770 65 29 H 1S 0.13287 0.33672 -0.00491 0.07540 0.32110 66 30 H 1S 0.09038 -0.05564 -0.08656 0.06491 -0.18964 56 57 58 59 60 V V V V V Eigenvalues -- 0.23445 0.23718 0.23833 0.24223 0.24235 1 1 C 1S 0.07907 -0.37067 -0.11138 0.07303 -0.07721 2 1PX -0.05707 0.07995 0.03273 0.03112 0.00190 3 1PY -0.10401 0.19222 0.05328 -0.05361 0.00285 4 1PZ -0.03127 0.05047 0.00065 -0.02617 -0.02134 5 2 C 1S -0.08167 -0.00014 0.05251 0.03529 -0.01642 6 1PX -0.02718 -0.04197 -0.05111 0.00984 -0.00227 7 1PY -0.00119 -0.08025 -0.04130 0.02473 -0.00168 8 1PZ 0.10683 0.08747 -0.06952 -0.07295 0.06697 9 3 C 1S 0.25456 0.02656 -0.01354 0.01384 0.07116 10 1PX 0.35623 -0.02223 0.03900 -0.01886 0.09152 11 1PY -0.00676 -0.00100 -0.06670 0.04437 0.03683 12 1PZ 0.01225 -0.01599 -0.01854 0.02713 0.00251 13 4 C 1S -0.08953 -0.09852 0.33789 -0.14753 -0.02483 14 1PX -0.11240 -0.02168 0.02304 -0.05081 -0.09740 15 1PY -0.13298 -0.05254 0.19012 -0.09981 -0.05861 16 1PZ -0.17309 -0.02032 0.00080 0.02613 -0.01922 17 5 C 1S 0.08000 -0.04082 -0.06172 -0.26035 -0.34899 18 1PX -0.07283 0.07148 -0.03287 0.15410 0.19141 19 1PY 0.05213 0.04027 -0.05859 0.02219 -0.01486 20 1PZ 0.08589 0.08414 -0.03804 -0.04885 0.02465 21 6 C 1S 0.00427 0.02093 0.16544 0.26437 0.19711 22 1PX 0.09101 -0.07982 0.03809 -0.06948 -0.05250 23 1PY 0.02241 -0.09731 -0.02040 0.02779 0.01692 24 1PZ 0.00254 -0.07878 0.10466 0.13961 0.05937 25 7 H 1S -0.15024 0.38695 0.11972 -0.05349 0.04171 26 8 H 1S 0.15470 0.04441 -0.11559 -0.08116 0.06354 27 9 H 1S 0.28723 0.10071 -0.29090 0.12710 0.08267 28 10 H 1S -0.15964 -0.01971 0.08819 0.23012 0.27068 29 11 H 1S 0.07337 -0.08863 -0.12360 -0.24202 -0.17423 30 12 H 1S -0.06199 0.22896 0.07386 -0.06099 0.06566 31 13 H 1S -0.06397 0.08378 -0.18630 -0.21751 -0.14301 32 14 H 1S -0.02980 0.11872 -0.00100 0.22263 0.33780 33 15 H 1S -0.01945 0.06693 -0.29822 0.13322 -0.00485 34 16 C 1S 0.08952 -0.09852 0.33789 -0.14752 0.02488 35 1PX -0.11240 0.02168 -0.02305 0.05075 -0.09744 36 1PY 0.13297 -0.05254 0.19012 -0.09978 0.05866 37 1PZ 0.17308 -0.02031 0.00081 0.02614 0.01921 38 17 C 1S -0.25457 0.02655 -0.01354 0.01380 -0.07116 39 1PX 0.35622 0.02223 -0.03899 0.01891 0.09152 40 1PY 0.00676 -0.00100 -0.06670 0.04435 -0.03686 41 1PZ -0.01225 -0.01599 -0.01854 0.02713 -0.00252 42 18 C 1S 0.08167 -0.00015 0.05251 0.03530 0.01644 43 1PX -0.02718 0.04197 0.05111 -0.00985 -0.00225 44 1PY 0.00120 -0.08025 -0.04129 0.02473 0.00166 45 1PZ -0.10684 0.08747 -0.06952 -0.07298 -0.06699 46 19 C 1S -0.07906 -0.37066 -0.11138 0.07307 0.07716 47 1PX -0.05707 -0.07995 -0.03273 -0.03112 0.00190 48 1PY 0.10401 0.19222 0.05328 -0.05362 -0.00281 49 1PZ 0.03127 0.05047 0.00065 -0.02616 0.02137 50 20 C 1S -0.00427 0.02093 0.16544 0.26425 -0.19724 51 1PX 0.09101 0.07982 -0.03809 0.06945 -0.05255 52 1PY -0.02241 -0.09731 -0.02040 0.02778 -0.01694 53 1PZ -0.00254 -0.07878 0.10466 0.13957 -0.05942 54 21 C 1S -0.08000 -0.04082 -0.06172 -0.26014 0.34921 55 1PX -0.07283 -0.07148 0.03287 -0.15399 0.19153 56 1PY -0.05213 0.04027 -0.05860 0.02220 0.01486 57 1PZ -0.08589 0.08413 -0.03804 -0.04886 -0.02465 58 22 H 1S 0.01946 0.06693 -0.29822 0.13322 0.00481 59 23 H 1S -0.15471 0.04441 -0.11559 -0.08119 -0.06358 60 24 H 1S 0.06198 0.22895 0.07386 -0.06103 -0.06562 61 25 H 1S 0.06397 0.08378 -0.18630 -0.21741 0.14311 62 26 H 1S 0.02980 0.11872 -0.00100 0.22244 -0.33800 63 27 H 1S -0.28723 0.10071 -0.29091 0.12705 -0.08273 64 28 H 1S 0.15964 -0.01971 0.08820 0.22996 -0.27086 65 29 H 1S -0.07337 -0.08863 -0.12360 -0.24191 0.17435 66 30 H 1S 0.15024 0.38695 0.11972 -0.05351 -0.04166 61 62 63 64 65 V V V V V Eigenvalues -- 0.24255 0.24367 0.24495 0.24619 0.25178 1 1 C 1S 0.02725 0.03918 -0.30447 -0.06250 0.23702 2 1PX -0.05206 0.01962 -0.00104 -0.07136 0.07210 3 1PY -0.04279 -0.02966 0.17945 -0.01945 -0.10255 4 1PZ -0.02500 -0.05144 0.02782 -0.12275 0.07220 5 2 C 1S -0.14594 0.04829 0.14206 -0.16925 0.16725 6 1PX 0.06110 -0.03407 -0.06828 0.06770 0.00305 7 1PY 0.05286 -0.01179 -0.08881 0.05866 0.04942 8 1PZ 0.23381 -0.13700 -0.09869 0.26524 -0.25007 9 3 C 1S -0.04039 0.05152 0.08040 -0.02986 -0.02392 10 1PX 0.03519 0.06256 0.04826 0.01044 -0.05914 11 1PY -0.00545 -0.04109 0.05049 -0.00164 0.11457 12 1PZ -0.02765 0.01626 0.03896 -0.02638 0.10228 13 4 C 1S 0.14733 0.04870 -0.17733 -0.02541 -0.19545 14 1PX -0.04992 0.04809 -0.04346 0.05676 -0.05855 15 1PY 0.03520 0.02772 -0.08227 -0.03333 -0.06945 16 1PZ -0.03474 0.03388 -0.04580 0.02227 -0.02125 17 5 C 1S -0.24928 0.10127 0.08151 0.13209 -0.05625 18 1PX 0.13614 -0.11552 -0.00808 -0.10704 0.07631 19 1PY -0.05806 0.02829 0.03944 0.04664 0.01745 20 1PZ 0.08809 -0.12097 0.03547 -0.05947 -0.01160 21 6 C 1S -0.10198 0.31443 -0.00583 0.21263 -0.04692 22 1PX -0.02558 0.06822 0.00179 0.07958 -0.06752 23 1PY 0.03615 -0.01270 -0.06187 -0.04563 0.05304 24 1PZ -0.10548 0.23774 -0.03576 0.13089 -0.00305 25 7 H 1S -0.08477 -0.03041 0.27262 -0.04873 -0.11374 26 8 H 1S 0.31712 -0.15719 -0.22014 0.35505 -0.30700 27 9 H 1S -0.07065 -0.07600 0.19661 0.00481 0.18012 28 10 H 1S 0.17148 -0.03394 -0.09276 -0.09512 0.04935 29 11 H 1S 0.08702 -0.21979 -0.01181 -0.12825 0.00808 30 12 H 1S -0.00363 -0.02413 0.27990 0.10534 -0.26872 31 13 H 1S 0.13299 -0.37599 0.02445 -0.24422 0.06145 32 14 H 1S 0.27718 -0.18691 -0.03553 -0.16570 0.06765 33 15 H 1S -0.14769 -0.00567 0.10828 0.06197 0.11693 34 16 C 1S 0.14734 -0.04869 0.17733 -0.02541 0.19544 35 1PX 0.04990 0.04809 -0.04346 -0.05677 -0.05855 36 1PY 0.03522 -0.02771 0.08227 -0.03333 0.06945 37 1PZ -0.03473 -0.03388 0.04580 0.02228 0.02125 38 17 C 1S -0.04040 -0.05152 -0.08040 -0.02986 0.02392 39 1PX -0.03516 0.06256 0.04826 -0.01044 -0.05914 40 1PY -0.00546 0.04108 -0.05049 -0.00164 -0.11457 41 1PZ -0.02765 -0.01626 -0.03896 -0.02638 -0.10228 42 18 C 1S -0.14593 -0.04829 -0.14206 -0.16925 -0.16725 43 1PX -0.06110 -0.03407 -0.06829 -0.06770 0.00305 44 1PY 0.05285 0.01179 0.08882 0.05867 -0.04942 45 1PZ 0.23379 0.13700 0.09868 0.26523 0.25007 46 19 C 1S 0.02726 -0.03919 0.30448 -0.06250 -0.23702 47 1PX 0.05206 0.01963 -0.00104 0.07136 0.07210 48 1PY -0.04279 0.02966 -0.17945 -0.01945 0.10255 49 1PZ -0.02499 0.05144 -0.02782 -0.12275 -0.07221 50 20 C 1S -0.10203 -0.31444 0.00582 0.21262 0.04692 51 1PX 0.02557 0.06821 0.00179 -0.07958 -0.06752 52 1PY 0.03615 0.01270 0.06187 -0.04562 -0.05304 53 1PZ -0.10550 -0.23774 0.03576 0.13089 0.00305 54 21 C 1S -0.24919 -0.10126 -0.08152 0.13209 0.05625 55 1PX -0.13609 -0.11551 -0.00808 0.10704 0.07631 56 1PY -0.05806 -0.02829 -0.03945 0.04664 -0.01745 57 1PZ 0.08809 0.12098 -0.03547 -0.05947 0.01159 58 22 H 1S -0.14769 0.00566 -0.10828 0.06196 -0.11693 59 23 H 1S 0.31709 0.15719 0.22014 0.35505 0.30700 60 24 H 1S -0.00364 0.02413 -0.27991 0.10533 0.26872 61 25 H 1S 0.13303 0.37600 -0.02445 -0.24422 -0.06145 62 26 H 1S 0.27709 0.18691 0.03554 -0.16570 -0.06765 63 27 H 1S -0.07068 0.07600 -0.19661 0.00481 -0.18012 64 28 H 1S 0.17141 0.03394 0.09276 -0.09512 -0.04935 65 29 H 1S 0.08707 0.21980 0.01181 -0.12825 -0.00808 66 30 H 1S -0.08478 0.03041 -0.27263 -0.04874 0.11374 66 V Eigenvalues -- 0.25281 1 1 C 1S 0.00550 2 1PX 0.05026 3 1PY 0.02755 4 1PZ 0.07996 5 2 C 1S 0.05500 6 1PX -0.11344 7 1PY -0.11278 8 1PZ -0.18391 9 3 C 1S 0.22807 10 1PX 0.29244 11 1PY -0.13247 12 1PZ -0.01617 13 4 C 1S 0.26543 14 1PX -0.03417 15 1PY 0.10286 16 1PZ -0.03346 17 5 C 1S -0.07589 18 1PX -0.00221 19 1PY -0.07170 20 1PZ 0.04057 21 6 C 1S -0.10205 22 1PX -0.01007 23 1PY 0.02360 24 1PZ -0.05634 25 7 H 1S 0.05823 26 8 H 1S -0.22299 27 9 H 1S -0.18234 28 10 H 1S 0.05310 29 11 H 1S 0.07323 30 12 H 1S -0.05075 31 13 H 1S 0.09777 32 14 H 1S 0.06260 33 15 H 1S -0.22757 34 16 C 1S -0.26542 35 1PX -0.03417 36 1PY -0.10286 37 1PZ 0.03346 38 17 C 1S -0.22808 39 1PX 0.29244 40 1PY 0.13247 41 1PZ 0.01617 42 18 C 1S -0.05500 43 1PX -0.11344 44 1PY 0.11279 45 1PZ 0.18391 46 19 C 1S -0.00550 47 1PX 0.05026 48 1PY -0.02755 49 1PZ -0.07996 50 20 C 1S 0.10205 51 1PX -0.01007 52 1PY -0.02360 53 1PZ 0.05634 54 21 C 1S 0.07589 55 1PX -0.00221 56 1PY 0.07170 57 1PZ -0.04057 58 22 H 1S 0.22757 59 23 H 1S 0.22299 60 24 H 1S 0.05075 61 25 H 1S -0.09777 62 26 H 1S 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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 0.868636 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871028 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862938 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878251 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879338 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859262 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866301 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.868776 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.860580 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.266612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.034589 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136223 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.264112 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.242107 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.241247 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.860580 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871028 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859262 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 0.866301 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.868776 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.862939 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.878251 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.879338 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868637 Mulliken charges: 1 1 C -0.264113 2 C -0.136222 3 C -0.034588 4 C -0.266612 5 C -0.241247 6 C -0.242107 7 H 0.131364 8 H 0.128972 9 H 0.137062 10 H 0.121749 11 H 0.120662 12 H 0.140738 13 H 0.133699 14 H 0.131224 15 H 0.139420 16 C -0.266612 17 C -0.034589 18 C -0.136223 19 C -0.264112 20 C -0.242107 21 C -0.241247 22 H 0.139420 23 H 0.128972 24 H 0.140738 25 H 0.133699 26 H 0.131224 27 H 0.137061 28 H 0.121749 29 H 0.120662 30 H 0.131363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007989 2 C -0.007250 3 C -0.034588 4 C 0.009870 5 C 0.011726 6 C 0.012254 16 C 0.009869 17 C -0.034589 18 C -0.007251 19 C 0.007990 20 C 0.012254 21 C 0.011726 APT charges: 1 1 C -0.264113 2 C -0.136222 3 C -0.034588 4 C -0.266612 5 C -0.241247 6 C -0.242107 7 H 0.131364 8 H 0.128972 9 H 0.137062 10 H 0.121749 11 H 0.120662 12 H 0.140738 13 H 0.133699 14 H 0.131224 15 H 0.139420 16 C -0.266612 17 C -0.034589 18 C -0.136223 19 C -0.264112 20 C -0.242107 21 C -0.241247 22 H 0.139420 23 H 0.128972 24 H 0.140738 25 H 0.133699 26 H 0.131224 27 H 0.137061 28 H 0.121749 29 H 0.120662 30 H 0.131363 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007989 2 C -0.007250 3 C -0.034588 4 C 0.009870 5 C 0.011726 6 C 0.012254 16 C 0.009869 17 C -0.034589 18 C -0.007251 19 C 0.007990 20 C 0.012254 21 C 0.011726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1234 Z= 0.8200 Tot= 0.8292 N-N= 4.158758895763D+02 E-N=-7.480907968649D+02 KE=-4.352331146502D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086276 -1.156624 2 O -1.057123 -1.126498 3 O -0.976098 -1.033491 4 O -0.960556 -1.028397 5 O -0.933342 -1.002109 6 O -0.872849 -0.936977 7 O -0.808929 -0.863079 8 O -0.791844 -0.846599 9 O -0.744910 -0.809618 10 O -0.719383 -0.778103 11 O -0.660717 -0.729067 12 O -0.604869 -0.643770 13 O -0.600332 -0.658367 14 O -0.595850 -0.632640 15 O -0.575780 -0.621557 16 O -0.558446 -0.589269 17 O -0.520627 -0.566146 18 O -0.519052 -0.563919 19 O -0.504969 -0.547998 20 O -0.490686 -0.518374 21 O -0.479826 -0.517700 22 O -0.463081 -0.506235 23 O -0.459978 -0.484586 24 O -0.456073 -0.521375 25 O -0.440741 -0.506413 26 O -0.436971 -0.470854 27 O -0.432930 -0.471875 28 O -0.428079 -0.474926 29 O -0.413017 -0.469722 30 O -0.401676 -0.462244 31 O -0.388349 -0.440196 32 O -0.326242 -0.408464 33 O -0.272220 -0.374464 34 V 0.009386 -0.329917 35 V 0.061242 -0.302150 36 V 0.148980 -0.226964 37 V 0.152800 -0.214605 38 V 0.157744 -0.217690 39 V 0.158627 -0.219336 40 V 0.163651 -0.210155 41 V 0.164768 -0.236437 42 V 0.169100 -0.237858 43 V 0.180892 -0.217352 44 V 0.185667 -0.222518 45 V 0.187513 -0.243865 46 V 0.203070 -0.271647 47 V 0.206111 -0.233016 48 V 0.208223 -0.263469 49 V 0.211454 -0.265602 50 V 0.212304 -0.245376 51 V 0.214454 -0.253496 52 V 0.225400 -0.258040 53 V 0.226493 -0.251329 54 V 0.227181 -0.249639 55 V 0.229480 -0.249119 56 V 0.234448 -0.236356 57 V 0.237184 -0.270025 58 V 0.238328 -0.279600 59 V 0.242228 -0.270184 60 V 0.242352 -0.271807 61 V 0.242547 -0.266962 62 V 0.243673 -0.263757 63 V 0.244950 -0.272717 64 V 0.246195 -0.258803 65 V 0.251779 -0.254519 66 V 0.252806 -0.230110 Total kinetic energy from orbitals=-4.352331146502D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.679 0.000 52.487 0.000 1.904 47.499 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 -0.000000692 0.000001109 -0.000001707 2 6 -0.060421404 0.000001877 -0.000001378 3 6 0.000000144 -0.000002712 0.000003443 4 6 0.000000824 -0.000000542 -0.000001863 5 6 -0.000000844 -0.000000196 -0.000000175 6 6 0.000001256 -0.000000052 0.000002372 7 1 0.000000025 0.000000667 -0.000000037 8 1 -0.000000078 0.000000192 0.000000044 9 1 -0.000000144 0.000000170 0.000000051 10 1 0.000000095 -0.000000075 -0.000000298 11 1 -0.000000126 0.000000226 0.000000034 12 1 -0.000000319 -0.000000562 -0.000000356 13 1 -0.000000013 -0.000000372 0.000000055 14 1 0.000000049 0.000000253 -0.000000017 15 1 0.000000128 0.000000027 0.000000072 16 6 -0.000000361 0.000000302 -0.000001468 17 6 0.000001317 0.000003328 0.000000359 18 6 0.060419942 -0.000003954 0.000001025 19 6 0.000000405 0.000001642 -0.000002212 20 6 -0.000001113 -0.000000373 0.000002521 21 6 0.000000429 -0.000000314 -0.000000365 22 1 0.000000071 -0.000000356 -0.000000219 23 1 0.000000018 -0.000000140 0.000000372 24 1 0.000000447 -0.000000672 -0.000000310 25 1 0.000000017 -0.000000512 0.000000108 26 1 0.000000070 0.000000351 -0.000000059 27 1 -0.000000094 -0.000000061 0.000000234 28 1 -0.000000017 -0.000000183 -0.000000113 29 1 0.000000133 0.000000282 0.000000035 30 1 -0.000000162 0.000000651 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.060421404 RMS 0.009006982 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094283257 RMS 0.013901053 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 --- -0.17984 0.00061 0.00114 0.00191 0.00244 Eigenvalues --- 0.00260 0.00285 0.00548 0.01001 0.01584 Eigenvalues --- 0.02152 0.02519 0.02835 0.03051 0.03055 Eigenvalues --- 0.03100 0.03156 0.03157 0.03250 0.03335 Eigenvalues --- 0.03383 0.03422 0.03752 0.04033 0.04071 Eigenvalues --- 0.04560 0.04647 0.05837 0.05954 0.06633 Eigenvalues --- 0.06682 0.06840 0.06857 0.06971 0.07245 Eigenvalues --- 0.07379 0.07447 0.07531 0.07683 0.08258 Eigenvalues --- 0.08525 0.09306 0.09425 0.09572 0.09600 Eigenvalues --- 0.09867 0.11851 0.13036 0.13054 0.15241 Eigenvalues --- 0.15723 0.16876 0.16942 0.24111 0.24441 Eigenvalues --- 0.24497 0.24552 0.25123 0.25248 0.25402 Eigenvalues --- 0.25406 0.25431 0.25432 0.25455 0.25461 Eigenvalues --- 0.26045 0.26105 0.26916 0.27103 0.27454 Eigenvalues --- 0.27514 0.31420 0.31553 0.34453 0.34587 Eigenvalues --- 0.34712 0.34814 0.35916 0.38417 0.39532 Eigenvalues --- 0.41334 0.45945 0.47635 0.73355 Eigenvectors required to have negative eigenvalues: A11 A38 A12 A37 A10 1 0.51609 0.51609 -0.34777 -0.34777 -0.16574 A39 A7 A40 R5 R21 1 -0.16574 0.08167 0.08167 -0.08134 -0.08134 RFO step: Lambda0=9.945450591D-02 Lambda=-2.76893016D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.14500213 RMS(Int)= 0.00551436 Iteration 2 RMS(Cart)= 0.01030669 RMS(Int)= 0.00105111 Iteration 3 RMS(Cart)= 0.00001951 RMS(Int)= 0.00105102 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00105102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81235 -0.00233 0.00000 -0.02462 -0.02438 2.78796 R2 2.92556 0.00413 0.00000 0.00406 0.00382 2.92938 R3 2.09187 0.00000 0.00000 0.00226 0.00226 2.09413 R4 2.10116 0.00000 0.00000 -0.00397 -0.00397 2.09719 R5 2.81642 -0.02413 0.00000 -0.07516 -0.07430 2.74212 R6 2.02950 0.00000 0.00000 -0.00450 -0.00450 2.02499 R7 2.81586 -0.00473 0.00000 0.03202 0.03183 2.84769 R8 2.53819 -0.06042 0.00000 -0.01959 -0.01959 2.51860 R9 2.92163 0.00178 0.00000 -0.00232 -0.00304 2.91859 R10 2.09289 0.00000 0.00000 -0.00071 -0.00071 2.09217 R11 2.09204 0.00000 0.00000 -0.00109 -0.00109 2.09095 R12 2.91101 0.00546 0.00000 -0.00043 -0.00030 2.91071 R13 2.08676 0.00000 0.00000 -0.00050 -0.00050 2.08627 R14 2.09125 0.00000 0.00000 0.00079 0.00079 2.09203 R15 2.08629 0.00000 0.00000 -0.00150 -0.00150 2.08479 R16 2.09195 0.00000 0.00000 -0.00048 -0.00048 2.09147 R17 2.81586 -0.00473 0.00000 0.03202 0.03183 2.84769 R18 2.92163 0.00178 0.00000 -0.00232 -0.00304 2.91859 R19 2.09204 0.00000 0.00000 -0.00109 -0.00109 2.09095 R20 2.09289 0.00000 0.00000 -0.00071 -0.00071 2.09217 R21 2.81640 -0.02412 0.00000 -0.07515 -0.07429 2.74212 R22 2.81235 -0.00233 0.00000 -0.02462 -0.02438 2.78796 R23 2.02950 0.00000 0.00000 -0.00450 -0.00450 2.02499 R24 2.92556 0.00413 0.00000 0.00406 0.00382 2.92938 R25 2.10116 0.00000 0.00000 -0.00397 -0.00397 2.09719 R26 2.09187 0.00000 0.00000 0.00226 0.00226 2.09412 R27 2.91101 0.00546 0.00000 -0.00043 -0.00030 2.91071 R28 2.09195 0.00000 0.00000 -0.00048 -0.00048 2.09147 R29 2.08629 0.00000 0.00000 -0.00150 -0.00150 2.08479 R30 2.09125 0.00000 0.00000 0.00078 0.00078 2.09203 R31 2.08677 0.00000 0.00000 -0.00050 -0.00050 2.08627 A1 1.93091 -0.00311 0.00000 -0.01476 -0.01414 1.91677 A2 1.93206 -0.00079 0.00000 0.00136 0.00149 1.93355 A3 1.92108 0.00270 0.00000 0.01292 0.01243 1.93351 A4 1.92201 0.00346 0.00000 0.01018 0.00949 1.93150 A5 1.90964 -0.00170 0.00000 -0.00222 -0.00182 1.90782 A6 1.84632 -0.00041 0.00000 -0.00692 -0.00686 1.83946 A7 1.99977 -0.00946 0.00000 0.03385 0.03153 2.03130 A8 2.09768 0.00334 0.00000 0.02598 0.02094 2.11862 A9 2.09484 0.00333 0.00000 0.00606 0.00101 2.09585 A10 2.05419 0.03176 0.00000 -0.05730 -0.05649 1.99770 A11 1.89759 -0.09428 0.00000 0.15126 0.15084 2.04842 A12 2.31524 0.06278 0.00000 -0.08517 -0.08648 2.22875 A13 1.90456 -0.01556 0.00000 0.01720 0.01661 1.92117 A14 1.92574 0.00685 0.00000 -0.00539 -0.00495 1.92079 A15 1.93413 0.00274 0.00000 -0.00763 -0.00778 1.92635 A16 1.92473 0.00266 0.00000 -0.00109 -0.00146 1.92327 A17 1.92289 0.00612 0.00000 -0.00222 -0.00149 1.92140 A18 1.85155 -0.00215 0.00000 -0.00163 -0.00175 1.84980 A19 1.95796 -0.00511 0.00000 -0.00690 -0.00754 1.95043 A20 1.91487 0.00234 0.00000 0.00304 0.00342 1.91829 A21 1.90840 0.00073 0.00000 0.00088 0.00088 1.90927 A22 1.91642 -0.00042 0.00000 0.00544 0.00535 1.92177 A23 1.90625 0.00350 0.00000 -0.00030 0.00017 1.90642 A24 1.85716 -0.00079 0.00000 -0.00191 -0.00201 1.85515 A25 1.96436 0.00997 0.00000 -0.01483 -0.01474 1.94962 A26 1.91348 -0.00239 0.00000 0.00356 0.00375 1.91723 A27 1.90472 -0.00362 0.00000 0.00189 0.00165 1.90637 A28 1.91642 -0.00142 0.00000 0.00914 0.00884 1.92527 A29 1.90256 -0.00458 0.00000 -0.00007 0.00014 1.90270 A30 1.85925 0.00154 0.00000 0.00111 0.00110 1.86035 A31 1.90456 -0.01556 0.00000 0.01720 0.01661 1.92117 A32 1.93413 0.00274 0.00000 -0.00763 -0.00778 1.92635 A33 1.92573 0.00685 0.00000 -0.00539 -0.00495 1.92079 A34 1.92289 0.00612 0.00000 -0.00222 -0.00149 1.92140 A35 1.92473 0.00266 0.00000 -0.00109 -0.00146 1.92327 A36 1.85154 -0.00215 0.00000 -0.00163 -0.00175 1.84980 A37 2.31523 0.06278 0.00000 -0.08517 -0.08648 2.22875 A38 1.89759 -0.09428 0.00000 0.15125 0.15083 2.04842 A39 2.05419 0.03176 0.00000 -0.05730 -0.05649 1.99770 A40 1.99977 -0.00946 0.00000 0.03384 0.03153 2.03130 A41 2.09484 0.00333 0.00000 0.00606 0.00101 2.09585 A42 2.09767 0.00334 0.00000 0.02598 0.02094 2.11862 A43 1.93091 -0.00311 0.00000 -0.01476 -0.01414 1.91677 A44 1.92108 0.00270 0.00000 0.01292 0.01243 1.93351 A45 1.93206 -0.00079 0.00000 0.00136 0.00149 1.93355 A46 1.90964 -0.00170 0.00000 -0.00222 -0.00182 1.90782 A47 1.92201 0.00346 0.00000 0.01018 0.00949 1.93150 A48 1.84632 -0.00041 0.00000 -0.00692 -0.00686 1.83946 A49 1.96436 0.00997 0.00000 -0.01483 -0.01474 1.94962 A50 1.90472 -0.00362 0.00000 0.00189 0.00165 1.90637 A51 1.91348 -0.00239 0.00000 0.00356 0.00375 1.91723 A52 1.90256 -0.00458 0.00000 -0.00007 0.00014 1.90270 A53 1.91642 -0.00142 0.00000 0.00914 0.00884 1.92527 A54 1.85925 0.00154 0.00000 0.00111 0.00110 1.86035 A55 1.95796 -0.00511 0.00000 -0.00690 -0.00754 1.95043 A56 1.90840 0.00073 0.00000 0.00088 0.00088 1.90928 A57 1.91487 0.00234 0.00000 0.00304 0.00342 1.91829 A58 1.90625 0.00350 0.00000 -0.00030 0.00017 1.90642 A59 1.91642 -0.00042 0.00000 0.00544 0.00535 1.92177 A60 1.85716 -0.00079 0.00000 -0.00191 -0.00201 1.85515 D1 0.46032 -0.00685 0.00000 0.06143 0.06300 0.52331 D2 -2.23634 -0.00114 0.00000 -0.09159 -0.09153 -2.32787 D3 2.59592 -0.00512 0.00000 0.06517 0.06636 2.66228 D4 -0.10074 0.00058 0.00000 -0.08785 -0.08817 -0.18890 D5 -1.65231 -0.00447 0.00000 0.06533 0.06642 -1.58589 D6 1.93421 0.00124 0.00000 -0.08769 -0.08811 1.84611 D7 0.52009 -0.00335 0.00000 -0.01080 -0.01044 0.50966 D8 2.65849 -0.00003 0.00000 -0.00671 -0.00657 2.65192 D9 -1.59445 -0.00158 0.00000 -0.00229 -0.00217 -1.59662 D10 -1.62137 -0.00261 0.00000 -0.00948 -0.00915 -1.63053 D11 0.51703 0.00071 0.00000 -0.00539 -0.00529 0.51174 D12 2.54727 -0.00084 0.00000 -0.00097 -0.00089 2.54638 D13 2.63949 -0.00310 0.00000 -0.00563 -0.00521 2.63429 D14 -1.50529 0.00022 0.00000 -0.00154 -0.00134 -1.50663 D15 0.52495 -0.00133 0.00000 0.00288 0.00306 0.52801 D16 -1.02617 0.00154 0.00000 -0.05606 -0.05712 -1.08329 D17 1.94745 0.00914 0.00000 -0.01919 -0.01654 1.93091 D18 1.67127 -0.00415 0.00000 0.10218 0.10064 1.77192 D19 -1.63829 0.00345 0.00000 0.13905 0.14123 -1.49707 D20 0.43914 -0.00267 0.00000 0.02014 0.01967 0.45882 D21 2.55648 -0.00508 0.00000 0.02648 0.02546 2.58194 D22 -1.68123 -0.00182 0.00000 0.01646 0.01562 -1.66561 D23 -2.48546 0.00724 0.00000 -0.05640 -0.05423 -2.53969 D24 -0.36812 0.00484 0.00000 -0.05006 -0.04844 -0.41656 D25 1.67735 0.00810 0.00000 -0.06007 -0.05828 1.61907 D26 -2.93893 -0.00075 0.00000 -0.05462 -0.05598 -2.99491 D27 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.93893 0.00075 0.00000 0.05462 0.05598 2.99490 D30 0.56142 0.00385 0.00000 -0.00923 -0.00882 0.55260 D31 2.69643 0.00149 0.00000 -0.00484 -0.00473 2.69170 D32 -1.55613 0.00229 0.00000 -0.00491 -0.00470 -1.56083 D33 -1.55653 0.00370 0.00000 -0.01294 -0.01252 -1.56905 D34 0.57848 0.00134 0.00000 -0.00855 -0.00842 0.57006 D35 2.60911 0.00213 0.00000 -0.00862 -0.00840 2.60071 D36 2.68860 0.00107 0.00000 -0.00897 -0.00863 2.67997 D37 -1.45958 -0.00130 0.00000 -0.00458 -0.00454 -1.46411 D38 0.57105 -0.00050 0.00000 -0.00465 -0.00451 0.56654 D39 -1.08610 0.00166 0.00000 0.00934 0.00949 -1.07661 D40 3.06035 -0.00114 0.00000 0.00841 0.00856 3.06890 D41 1.02968 0.00043 0.00000 0.00198 0.00212 1.03180 D42 3.06296 0.00246 0.00000 0.00632 0.00650 3.06946 D43 0.92622 -0.00034 0.00000 0.00539 0.00557 0.93179 D44 -1.10445 0.00123 0.00000 -0.00104 -0.00086 -1.10531 D45 1.03269 0.00164 0.00000 0.00571 0.00578 1.03847 D46 -1.10405 -0.00115 0.00000 0.00478 0.00485 -1.09920 D47 -3.13472 0.00041 0.00000 -0.00166 -0.00158 -3.13630 D48 2.48545 -0.00724 0.00000 0.05640 0.05423 2.53968 D49 -0.43914 0.00267 0.00000 -0.02014 -0.01968 -0.45882 D50 -1.67735 -0.00810 0.00000 0.06007 0.05828 -1.61907 D51 1.68124 0.00182 0.00000 -0.01646 -0.01562 1.66561 D52 0.36812 -0.00484 0.00000 0.05006 0.04844 0.41656 D53 -2.55648 0.00508 0.00000 -0.02648 -0.02546 -2.58194 D54 -0.56142 -0.00385 0.00000 0.00923 0.00882 -0.55260 D55 1.55613 -0.00229 0.00000 0.00491 0.00470 1.56083 D56 -2.69643 -0.00149 0.00000 0.00484 0.00473 -2.69170 D57 -2.68860 -0.00107 0.00000 0.00897 0.00863 -2.67997 D58 -0.57105 0.00050 0.00000 0.00465 0.00451 -0.56654 D59 1.45958 0.00130 0.00000 0.00458 0.00454 1.46411 D60 1.55653 -0.00370 0.00000 0.01294 0.01252 1.56905 D61 -2.60911 -0.00213 0.00000 0.00862 0.00840 -2.60071 D62 -0.57848 -0.00134 0.00000 0.00855 0.00842 -0.57006 D63 -1.94744 -0.00914 0.00000 0.01919 0.01654 -1.93090 D64 1.63831 -0.00345 0.00000 -0.13905 -0.14122 1.49708 D65 1.02617 -0.00154 0.00000 0.05606 0.05712 1.08329 D66 -1.67127 0.00415 0.00000 -0.10217 -0.10064 -1.77191 D67 -0.46033 0.00685 0.00000 -0.06143 -0.06300 -0.52332 D68 1.65230 0.00447 0.00000 -0.06533 -0.06642 1.58588 D69 -2.59593 0.00512 0.00000 -0.06517 -0.06636 -2.66229 D70 2.23633 0.00114 0.00000 0.09159 0.09153 2.32786 D71 -1.93423 -0.00124 0.00000 0.08769 0.08810 -1.84612 D72 0.10073 -0.00058 0.00000 0.08785 0.08816 0.18889 D73 -0.52009 0.00335 0.00000 0.01080 0.01044 -0.50965 D74 1.59445 0.00158 0.00000 0.00229 0.00217 1.59662 D75 -2.65849 0.00003 0.00000 0.00671 0.00657 -2.65191 D76 -2.63949 0.00310 0.00000 0.00563 0.00521 -2.63428 D77 -0.52495 0.00133 0.00000 -0.00288 -0.00306 -0.52801 D78 1.50530 -0.00022 0.00000 0.00154 0.00134 1.50664 D79 1.62138 0.00261 0.00000 0.00948 0.00916 1.63053 D80 -2.54727 0.00084 0.00000 0.00097 0.00089 -2.54638 D81 -0.51702 -0.00071 0.00000 0.00539 0.00529 -0.51173 D82 1.08609 -0.00166 0.00000 -0.00934 -0.00948 1.07661 D83 -1.03270 -0.00164 0.00000 -0.00570 -0.00578 -1.03848 D84 -3.06297 -0.00246 0.00000 -0.00632 -0.00650 -3.06947 D85 -1.02968 -0.00043 0.00000 -0.00198 -0.00212 -1.03181 D86 3.13472 -0.00041 0.00000 0.00166 0.00158 3.13630 D87 1.10444 -0.00123 0.00000 0.00104 0.00086 1.10531 D88 -3.06035 0.00114 0.00000 -0.00841 -0.00855 -3.06891 D89 1.10405 0.00115 0.00000 -0.00478 -0.00485 1.09919 D90 -0.92623 0.00034 0.00000 -0.00539 -0.00557 -0.93179 Item Value Threshold Converged? Maximum Force 0.094283 0.000450 NO RMS Force 0.013901 0.000300 NO Maximum Displacement 0.554569 0.001800 NO RMS Displacement 0.143665 0.001200 NO Predicted change in Energy= 3.593821D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218645 -0.052171 0.039066 2 6 0 -0.933622 0.696177 1.090432 3 6 0 -1.600638 1.915622 0.673730 4 6 0 -0.679146 2.975445 0.127405 5 6 0 0.591105 2.322047 -0.459849 6 6 0 0.297349 0.928008 -1.045366 7 1 0 0.619735 -0.633768 0.471373 8 1 0 -0.747369 0.514082 2.129870 9 1 0 -1.199538 3.566567 -0.650737 10 1 0 1.025691 2.975872 -1.236041 11 1 0 1.201769 0.515203 -1.523612 12 1 0 -0.885804 -0.803198 -0.432617 13 1 0 -0.465108 1.024705 -1.841749 14 1 0 1.357606 2.230127 0.333622 15 1 0 -0.404005 3.693851 0.922700 16 6 0 -3.854916 2.975445 0.127409 17 6 0 -2.933422 1.915623 0.673733 18 6 0 -3.600435 0.696178 1.090431 19 6 0 -4.315405 -0.052173 0.039062 20 6 0 -4.831407 0.928008 -1.045365 21 6 0 -5.125165 2.322045 -0.459846 22 1 0 -4.130059 3.693850 0.922704 23 1 0 -3.786697 0.514084 2.129868 24 1 0 -3.648240 -0.803192 -0.432625 25 1 0 -4.068955 1.024709 -1.841752 26 1 0 -5.891667 2.230122 0.333624 27 1 0 -3.334524 3.566568 -0.650733 28 1 0 -5.559752 2.975870 -1.236037 29 1 0 -5.735828 0.515200 -1.523608 30 1 0 -5.153780 -0.633778 0.471368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475326 0.000000 3 C 2.486948 1.451067 0.000000 4 C 3.063710 2.487416 1.506931 0.000000 5 C 2.557640 2.715072 2.500783 1.544452 0.000000 6 C 1.550159 2.476018 2.744635 2.553611 1.540281 7 H 1.108163 2.136564 3.386797 3.851211 3.099167 8 H 2.229720 1.071579 2.193793 3.173772 3.430291 9 H 3.812249 3.367717 2.154231 1.107131 2.188988 10 H 3.513305 3.801104 3.415985 2.182992 1.104004 11 H 2.186653 3.380218 3.826613 3.509486 2.183847 12 H 1.109787 2.137777 3.021088 3.825503 3.456756 13 H 2.181254 2.987494 2.900137 2.780066 2.169868 14 H 2.789304 2.859281 2.994293 2.178619 1.107055 15 H 3.853290 3.048717 2.157780 1.106483 2.187128 16 C 4.732518 3.828372 2.550188 3.175770 4.531986 17 C 3.412481 2.379051 1.332784 2.550187 3.724577 18 C 3.619655 2.666813 2.379049 3.828369 4.755610 19 C 4.096760 3.619649 3.412474 4.732510 5.473542 20 C 4.838834 4.450629 3.790586 4.775841 5.629370 21 C 5.473550 4.755611 3.724576 4.531984 5.716269 22 H 5.487499 4.385360 3.101944 3.613503 5.107121 23 H 4.174097 3.041976 2.977163 4.441287 5.398195 24 H 3.542407 3.454991 3.578917 4.838104 5.266869 25 H 4.418374 4.305339 3.635102 4.378784 5.030794 26 H 6.121993 5.244802 4.315960 5.269574 6.531797 27 H 4.824913 4.127363 2.736089 2.829479 4.122599 28 H 6.270753 5.657785 4.521717 5.067474 6.234019 29 H 5.762219 5.470570 4.887666 5.860775 6.665310 30 H 4.988056 4.467858 4.377809 5.759093 6.527463 6 7 8 9 10 6 C 0.000000 7 H 2.200812 0.000000 8 H 3.368218 2.436626 0.000000 9 H 3.059149 4.712929 4.153781 0.000000 10 H 2.181876 4.013671 4.531391 2.375531 0.000000 11 H 1.103224 2.374629 4.140902 3.979825 2.483664 12 H 2.184580 1.764243 2.884567 4.386440 4.310530 13 H 1.106759 3.045973 4.014245 2.901544 2.529113 14 H 2.172848 2.960629 3.256108 3.048610 1.769221 15 H 3.466275 4.469902 3.418492 1.767705 2.686948 16 C 4.775845 5.759099 4.441284 2.829482 5.067477 17 C 3.790588 4.377815 2.977160 2.736090 4.521718 18 C 4.450628 4.467866 3.041970 4.127360 5.657784 19 C 4.838826 4.988061 4.174087 4.824907 6.270745 20 C 5.128755 5.869803 5.189684 4.506461 6.207713 21 C 5.629372 6.527471 5.398190 4.122598 6.234019 22 H 5.578989 6.441469 4.796954 3.328644 5.635373 23 H 5.189689 4.846113 3.039328 4.872659 6.367795 24 H 4.352032 4.365951 4.088599 5.013832 6.064028 25 H 4.439390 5.484971 5.202639 4.014113 5.489019 26 H 6.473100 7.114717 5.712713 4.977060 7.132309 27 H 4.506465 5.876913 4.872658 2.134985 4.438804 28 H 6.207715 7.357363 6.367791 4.438802 6.585443 29 H 6.066164 6.759679 6.183254 5.536304 7.201093 30 H 5.869792 5.773515 4.846099 5.876908 7.357355 11 12 13 14 15 11 H 0.000000 12 H 2.699336 0.000000 13 H 1.771802 2.346033 0.000000 14 H 2.532700 3.849815 3.083434 0.000000 15 H 4.320504 4.721490 3.843209 2.364904 0.000000 16 C 5.860778 4.838119 4.378786 5.269573 3.613500 17 C 4.887668 3.578929 3.635101 4.315959 3.101940 18 C 5.470570 3.455000 4.305333 5.244801 4.385356 19 C 5.762211 3.542412 4.418360 6.121986 5.487491 20 C 6.066163 4.352047 4.439386 6.473098 5.578984 21 C 6.665311 5.266884 5.030793 6.531796 5.107117 22 H 6.672080 5.708374 5.310217 5.709988 3.726054 23 H 6.183260 4.088611 5.202637 5.712718 4.796955 24 H 5.143055 2.762436 3.931816 5.903106 5.708359 25 H 5.304841 3.931839 3.603847 5.969325 5.310214 26 H 7.530412 5.903120 5.969324 7.249273 5.709987 27 H 5.536307 5.013847 4.014117 4.977058 3.328638 28 H 7.201093 6.064044 5.489019 7.132307 5.635368 29 H 6.937597 5.143070 5.304838 7.530411 6.672075 30 H 6.759668 4.365949 5.484954 7.114708 6.441463 16 17 18 19 20 16 C 0.000000 17 C 1.506932 0.000000 18 C 2.487413 1.451065 0.000000 19 C 3.063711 2.486947 1.475326 0.000000 20 C 2.553612 2.744637 2.476017 1.550160 0.000000 21 C 1.544452 2.500783 2.715069 2.557642 1.540281 22 H 1.106483 2.157781 3.048716 3.853293 3.466277 23 H 3.173766 2.193791 1.071579 2.229719 3.368213 24 H 3.825500 3.021084 2.137778 1.109787 2.184579 25 H 2.780068 2.900143 2.987497 2.181255 1.106759 26 H 2.178620 2.994294 2.859280 2.789308 2.172848 27 H 1.107131 2.154231 3.367714 3.812247 3.059149 28 H 2.182992 3.415986 3.801101 3.513306 2.181876 29 H 3.509486 3.826614 3.380215 2.186653 1.103224 30 H 3.851214 3.386796 2.136563 1.108163 2.200813 21 22 23 24 25 21 C 0.000000 22 H 2.187129 0.000000 23 H 3.430283 3.418488 0.000000 24 H 3.456755 4.721489 2.884572 0.000000 25 H 2.169867 3.843211 4.014246 2.346031 0.000000 26 H 1.107055 2.364906 3.256099 3.849818 3.083434 27 H 2.188989 1.767705 4.153777 4.386433 2.901545 28 H 1.104005 2.686947 4.531383 4.310529 2.529110 29 H 2.183847 4.320505 4.140894 2.699338 1.771802 30 H 3.099172 4.469908 2.436622 1.764243 3.045973 26 27 28 29 30 26 H 0.000000 27 H 3.048611 0.000000 28 H 1.769222 2.375531 0.000000 29 H 2.532697 3.979827 2.483666 0.000000 30 H 2.960638 4.712930 4.013677 2.374628 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048384 -1.512345 0.079584 2 6 0 -1.333407 -0.836865 -1.020016 3 6 0 -0.666391 0.407985 -0.686797 4 6 0 -1.587882 1.502351 -0.213449 5 6 0 -2.858133 0.890194 0.416678 6 6 0 -2.564378 -0.461023 1.095195 7 1 0 -2.886765 -2.121865 -0.312372 8 1 0 -1.519660 -1.088888 -2.044748 9 1 0 -1.067490 2.144779 0.522905 10 1 0 -3.292720 1.595050 1.146842 11 1 0 -3.468799 -0.840516 1.600281 12 1 0 -1.381226 -2.229729 0.601012 13 1 0 -1.801922 -0.310652 1.883208 14 1 0 -3.624635 0.744787 -0.368754 15 1 0 -1.863024 2.165288 -1.055540 16 6 0 1.587887 1.502350 -0.213453 17 6 0 0.666393 0.407985 -0.686800 18 6 0 1.333407 -0.836864 -1.020015 19 6 0 2.048375 -1.512348 0.079589 20 6 0 2.564377 -0.461025 1.095196 21 6 0 2.858136 0.890190 0.416676 22 1 0 1.863030 2.165286 -1.055543 23 1 0 1.519668 -1.088886 -2.044746 24 1 0 1.381210 -2.229723 0.601020 25 1 0 1.801925 -0.310649 1.883212 26 1 0 3.624638 0.744779 -0.368754 27 1 0 1.067495 2.144779 0.522900 28 1 0 3.292723 1.595046 1.146840 29 1 0 3.468798 -0.840521 1.600279 30 1 0 2.886751 -2.121877 -0.312365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6855053 0.6479831 0.5715638 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 413.2823989187 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999276 0.038054 0.000000 0.000000 Ang= 4.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123954684938 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0029 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 0.003857857 -0.000229376 -0.002074407 2 6 -0.036050161 -0.017309219 0.008940121 3 6 0.006449300 0.019075156 -0.007534462 4 6 0.000368248 0.000775267 0.000486038 5 6 -0.000197633 -0.000452391 -0.000009187 6 6 0.000431831 -0.000220476 -0.000073561 7 1 0.000359405 0.000222904 -0.000613388 8 1 0.001312442 -0.000905948 0.001403864 9 1 -0.000091253 -0.000074210 -0.000329582 10 1 -0.000219148 -0.000118939 -0.000148922 11 1 0.000155595 0.000194580 0.000206748 12 1 -0.001309453 -0.000661876 -0.000156438 13 1 0.000038683 -0.000176787 -0.000096251 14 1 0.000008689 0.000016545 -0.000132589 15 1 -0.000109132 -0.000135155 0.000131785 16 6 -0.000367901 0.000775534 0.000486515 17 6 -0.006448506 0.019077076 -0.007535377 18 6 0.036049208 -0.017311312 0.008941240 19 6 -0.003857691 -0.000229168 -0.002074727 20 6 -0.000431785 -0.000220593 -0.000073451 21 6 0.000197506 -0.000452451 -0.000009302 22 1 0.000109143 -0.000135338 0.000131663 23 1 -0.001312745 -0.000905791 0.001403937 24 1 0.001309506 -0.000661946 -0.000156440 25 1 -0.000038663 -0.000176894 -0.000096213 26 1 -0.000008591 0.000016605 -0.000132569 27 1 0.000091159 -0.000074311 -0.000329486 28 1 0.000219145 -0.000119004 -0.000148835 29 1 -0.000155595 0.000194645 0.000206719 30 1 -0.000359459 0.000222873 -0.000613445 ------------------------------------------------------------------- Cartesian Forces: Max 0.036050161 RMS 0.006943878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058095142 RMS 0.008235671 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 --- -0.16936 0.00061 0.00113 0.00190 0.00244 Eigenvalues --- 0.00258 0.00279 0.00547 0.00993 0.01582 Eigenvalues --- 0.02038 0.02518 0.02812 0.03051 0.03055 Eigenvalues --- 0.03098 0.03155 0.03156 0.03245 0.03335 Eigenvalues --- 0.03379 0.03422 0.03719 0.04032 0.04091 Eigenvalues --- 0.04560 0.04646 0.05835 0.05948 0.06633 Eigenvalues --- 0.06678 0.06840 0.06856 0.06962 0.07240 Eigenvalues --- 0.07378 0.07443 0.07528 0.07670 0.08207 Eigenvalues --- 0.08440 0.09235 0.09395 0.09571 0.09599 Eigenvalues --- 0.09863 0.11833 0.12993 0.13019 0.15265 Eigenvalues --- 0.15714 0.16865 0.16932 0.24109 0.24461 Eigenvalues --- 0.24496 0.24551 0.25128 0.25248 0.25402 Eigenvalues --- 0.25406 0.25431 0.25432 0.25455 0.25462 Eigenvalues --- 0.26045 0.26104 0.26923 0.27100 0.27453 Eigenvalues --- 0.27513 0.31428 0.31552 0.34464 0.34585 Eigenvalues --- 0.34722 0.34809 0.36472 0.38407 0.39632 Eigenvalues --- 0.41327 0.46440 0.47632 0.73568 Eigenvectors required to have negative eigenvalues: A11 A38 A12 A37 A10 1 0.52099 0.52099 -0.35176 -0.35176 -0.16622 A39 A7 A40 A13 A31 1 -0.16622 0.07661 0.07661 0.07560 0.07560 RFO step: Lambda0=5.162095540D-02 Lambda=-9.82107955D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.17987774 RMS(Int)= 0.00766999 Iteration 2 RMS(Cart)= 0.01548089 RMS(Int)= 0.00177784 Iteration 3 RMS(Cart)= 0.00009808 RMS(Int)= 0.00177743 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00177743 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00177743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78796 0.00200 0.00000 -0.01600 -0.01665 2.77132 R2 2.92938 0.00301 0.00000 0.00070 0.00006 2.92944 R3 2.09413 -0.00008 0.00000 0.00085 0.00085 2.09498 R4 2.09719 0.00130 0.00000 0.00280 0.00280 2.10000 R5 2.74212 -0.00049 0.00000 -0.01862 -0.01761 2.72451 R6 2.02499 0.00174 0.00000 -0.00120 -0.00120 2.02379 R7 2.84769 -0.00287 0.00000 0.03023 0.02988 2.87757 R8 2.51860 -0.02499 0.00000 -0.00276 -0.00276 2.51584 R9 2.91859 0.00239 0.00000 -0.00369 -0.00406 2.91453 R10 2.09217 0.00023 0.00000 0.00192 0.00192 2.09410 R11 2.09095 -0.00002 0.00000 -0.00127 -0.00127 2.08968 R12 2.91071 0.00347 0.00000 -0.00089 0.00014 2.91085 R13 2.08627 -0.00005 0.00000 0.00007 0.00007 2.08634 R14 2.09203 -0.00009 0.00000 0.00062 0.00062 2.09265 R15 2.08479 -0.00003 0.00000 -0.00112 -0.00112 2.08368 R16 2.09147 0.00003 0.00000 -0.00049 -0.00049 2.09098 R17 2.84769 -0.00287 0.00000 0.03023 0.02988 2.87757 R18 2.91859 0.00239 0.00000 -0.00369 -0.00406 2.91453 R19 2.09095 -0.00002 0.00000 -0.00127 -0.00127 2.08968 R20 2.09217 0.00023 0.00000 0.00192 0.00192 2.09410 R21 2.74212 -0.00048 0.00000 -0.01861 -0.01760 2.72451 R22 2.78796 0.00200 0.00000 -0.01600 -0.01665 2.77132 R23 2.02499 0.00174 0.00000 -0.00120 -0.00120 2.02379 R24 2.92938 0.00301 0.00000 0.00070 0.00006 2.92944 R25 2.09719 0.00130 0.00000 0.00280 0.00280 2.10000 R26 2.09412 -0.00008 0.00000 0.00085 0.00085 2.09498 R27 2.91071 0.00347 0.00000 -0.00088 0.00015 2.91086 R28 2.09147 0.00003 0.00000 -0.00049 -0.00049 2.09098 R29 2.08479 -0.00003 0.00000 -0.00112 -0.00112 2.08368 R30 2.09203 -0.00009 0.00000 0.00062 0.00062 2.09265 R31 2.08627 -0.00005 0.00000 0.00007 0.00007 2.08634 A1 1.91677 -0.00116 0.00000 -0.00840 -0.00898 1.90779 A2 1.93355 -0.00080 0.00000 0.00602 0.00637 1.93992 A3 1.93351 0.00154 0.00000 0.00009 0.00011 1.93362 A4 1.93150 0.00186 0.00000 0.00267 0.00176 1.93325 A5 1.90782 -0.00140 0.00000 0.00241 0.00366 1.91148 A6 1.83946 0.00002 0.00000 -0.00242 -0.00251 1.83695 A7 2.03130 -0.00772 0.00000 0.02166 0.02032 2.05162 A8 2.11862 0.00214 0.00000 0.01449 0.00877 2.12739 A9 2.09585 0.00420 0.00000 0.00647 0.00122 2.09707 A10 1.99770 0.01798 0.00000 -0.06820 -0.06795 1.92975 A11 2.04842 -0.05810 0.00000 0.16735 0.16558 2.21400 A12 2.22875 0.04010 0.00000 -0.08751 -0.09001 2.13875 A13 1.92117 -0.00872 0.00000 0.02228 0.02176 1.94292 A14 1.92079 0.00353 0.00000 -0.00807 -0.00732 1.91347 A15 1.92635 0.00176 0.00000 -0.01123 -0.01175 1.91460 A16 1.92327 0.00158 0.00000 -0.00571 -0.00707 1.91620 A17 1.92140 0.00334 0.00000 0.00103 0.00276 1.92416 A18 1.84980 -0.00108 0.00000 0.00058 0.00045 1.85025 A19 1.95043 -0.00151 0.00000 -0.00110 -0.00203 1.94840 A20 1.91829 0.00036 0.00000 0.00034 0.00058 1.91887 A21 1.90927 0.00061 0.00000 0.00120 0.00152 1.91080 A22 1.92177 -0.00046 0.00000 0.00199 0.00172 1.92349 A23 1.90642 0.00127 0.00000 -0.00113 -0.00031 1.90612 A24 1.85515 -0.00019 0.00000 -0.00130 -0.00145 1.85370 A25 1.94962 0.00707 0.00000 -0.01441 -0.01435 1.93527 A26 1.91723 -0.00227 0.00000 0.00317 0.00310 1.92033 A27 1.90637 -0.00197 0.00000 0.00255 0.00258 1.90895 A28 1.92527 -0.00071 0.00000 0.00548 0.00534 1.93061 A29 1.90270 -0.00359 0.00000 0.00202 0.00211 1.90481 A30 1.86035 0.00114 0.00000 0.00195 0.00194 1.86229 A31 1.92117 -0.00872 0.00000 0.02228 0.02175 1.94292 A32 1.92635 0.00176 0.00000 -0.01123 -0.01175 1.91460 A33 1.92079 0.00353 0.00000 -0.00807 -0.00732 1.91346 A34 1.92140 0.00334 0.00000 0.00103 0.00276 1.92416 A35 1.92327 0.00158 0.00000 -0.00571 -0.00708 1.91620 A36 1.84980 -0.00108 0.00000 0.00058 0.00045 1.85025 A37 2.22875 0.04010 0.00000 -0.08751 -0.09000 2.13875 A38 2.04842 -0.05809 0.00000 0.16734 0.16558 2.21400 A39 1.99770 0.01798 0.00000 -0.06820 -0.06795 1.92975 A40 2.03130 -0.00772 0.00000 0.02165 0.02032 2.05161 A41 2.09585 0.00420 0.00000 0.00647 0.00122 2.09707 A42 2.11862 0.00214 0.00000 0.01450 0.00878 2.12739 A43 1.91677 -0.00116 0.00000 -0.00840 -0.00898 1.90778 A44 1.93351 0.00154 0.00000 0.00009 0.00011 1.93363 A45 1.93355 -0.00080 0.00000 0.00602 0.00637 1.93992 A46 1.90782 -0.00140 0.00000 0.00241 0.00367 1.91149 A47 1.93150 0.00186 0.00000 0.00267 0.00175 1.93325 A48 1.83946 0.00002 0.00000 -0.00242 -0.00251 1.83695 A49 1.94962 0.00707 0.00000 -0.01441 -0.01435 1.93527 A50 1.90637 -0.00197 0.00000 0.00255 0.00258 1.90895 A51 1.91723 -0.00228 0.00000 0.00317 0.00310 1.92033 A52 1.90270 -0.00359 0.00000 0.00202 0.00211 1.90481 A53 1.92527 -0.00071 0.00000 0.00548 0.00534 1.93061 A54 1.86035 0.00114 0.00000 0.00195 0.00194 1.86229 A55 1.95043 -0.00151 0.00000 -0.00110 -0.00203 1.94840 A56 1.90928 0.00061 0.00000 0.00120 0.00152 1.91080 A57 1.91829 0.00036 0.00000 0.00034 0.00058 1.91887 A58 1.90642 0.00127 0.00000 -0.00113 -0.00031 1.90611 A59 1.92177 -0.00046 0.00000 0.00199 0.00172 1.92349 A60 1.85515 -0.00019 0.00000 -0.00130 -0.00145 1.85370 D1 0.52331 -0.00541 0.00000 0.06233 0.06441 0.58773 D2 -2.32787 -0.00079 0.00000 -0.10005 -0.09829 -2.42616 D3 2.66228 -0.00438 0.00000 0.06401 0.06475 2.72703 D4 -0.18890 0.00024 0.00000 -0.09837 -0.09795 -0.28685 D5 -1.58589 -0.00390 0.00000 0.06478 0.06565 -1.52025 D6 1.84611 0.00072 0.00000 -0.09760 -0.09706 1.74905 D7 0.50966 -0.00285 0.00000 -0.01119 -0.01131 0.49835 D8 2.65192 -0.00051 0.00000 -0.01182 -0.01213 2.63979 D9 -1.59662 -0.00157 0.00000 -0.00618 -0.00650 -1.60312 D10 -1.63053 -0.00230 0.00000 -0.01486 -0.01441 -1.64494 D11 0.51174 0.00004 0.00000 -0.01550 -0.01524 0.49650 D12 2.54638 -0.00103 0.00000 -0.00986 -0.00960 2.53678 D13 2.63429 -0.00257 0.00000 -0.01486 -0.01453 2.61976 D14 -1.50663 -0.00023 0.00000 -0.01550 -0.01535 -1.52199 D15 0.52801 -0.00129 0.00000 -0.00986 -0.00972 0.51829 D16 -1.08329 0.00253 0.00000 -0.05868 -0.05998 -1.14327 D17 1.93091 0.00575 0.00000 0.02248 0.02819 1.95910 D18 1.77192 -0.00236 0.00000 0.10283 0.10102 1.87294 D19 -1.49707 0.00086 0.00000 0.18399 0.18919 -1.30788 D20 0.45882 -0.00150 0.00000 0.02881 0.02756 0.48638 D21 2.58194 -0.00292 0.00000 0.03097 0.02809 2.61004 D22 -1.66561 -0.00108 0.00000 0.02016 0.01750 -1.64812 D23 -2.53969 0.00367 0.00000 -0.08471 -0.07830 -2.61799 D24 -0.41656 0.00225 0.00000 -0.08255 -0.07776 -0.49433 D25 1.61907 0.00410 0.00000 -0.09336 -0.08836 1.53071 D26 -2.99491 -0.00035 0.00000 -0.09903 -0.10311 -3.09802 D27 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.99490 0.00035 0.00000 0.09902 0.10311 3.09801 D30 0.55260 0.00177 0.00000 -0.01903 -0.01833 0.53426 D31 2.69170 0.00041 0.00000 -0.01702 -0.01712 2.67458 D32 -1.56083 0.00074 0.00000 -0.01770 -0.01765 -1.57848 D33 -1.56905 0.00204 0.00000 -0.01982 -0.01876 -1.58781 D34 0.57006 0.00068 0.00000 -0.01780 -0.01754 0.55251 D35 2.60071 0.00101 0.00000 -0.01849 -0.01808 2.58263 D36 2.67997 0.00043 0.00000 -0.01775 -0.01675 2.66322 D37 -1.46411 -0.00092 0.00000 -0.01574 -0.01553 -1.47964 D38 0.56654 -0.00059 0.00000 -0.01642 -0.01607 0.55047 D39 -1.07661 0.00003 0.00000 0.00935 0.00889 -1.06772 D40 3.06890 -0.00146 0.00000 0.01139 0.01110 3.08000 D41 1.03180 -0.00032 0.00000 0.00470 0.00441 1.03621 D42 3.06946 0.00092 0.00000 0.00828 0.00833 3.07779 D43 0.93179 -0.00056 0.00000 0.01031 0.01054 0.94233 D44 -1.10531 0.00057 0.00000 0.00362 0.00385 -1.10146 D45 1.03847 0.00067 0.00000 0.00937 0.00928 1.04775 D46 -1.09920 -0.00081 0.00000 0.01141 0.01148 -1.08772 D47 -3.13630 0.00032 0.00000 0.00472 0.00480 -3.13151 D48 2.53968 -0.00367 0.00000 0.08469 0.07828 2.61796 D49 -0.45882 0.00150 0.00000 -0.02882 -0.02757 -0.48638 D50 -1.61907 -0.00410 0.00000 0.09334 0.08834 -1.53073 D51 1.66561 0.00108 0.00000 -0.02017 -0.01750 1.64811 D52 0.41656 -0.00225 0.00000 0.08254 0.07775 0.49431 D53 -2.58194 0.00292 0.00000 -0.03097 -0.02810 -2.61004 D54 -0.55260 -0.00177 0.00000 0.01904 0.01833 -0.53426 D55 1.56083 -0.00074 0.00000 0.01770 0.01766 1.57849 D56 -2.69170 -0.00041 0.00000 0.01702 0.01712 -2.67458 D57 -2.67997 -0.00043 0.00000 0.01775 0.01675 -2.66322 D58 -0.56654 0.00059 0.00000 0.01642 0.01607 -0.55048 D59 1.46411 0.00092 0.00000 0.01574 0.01553 1.47964 D60 1.56905 -0.00204 0.00000 0.01982 0.01876 1.58781 D61 -2.60071 -0.00101 0.00000 0.01849 0.01808 -2.58263 D62 -0.57006 -0.00068 0.00000 0.01780 0.01754 -0.55252 D63 -1.93090 -0.00575 0.00000 -0.02246 -0.02816 -1.95906 D64 1.49708 -0.00086 0.00000 -0.18396 -0.18916 1.30793 D65 1.08329 -0.00253 0.00000 0.05870 0.06000 1.14329 D66 -1.77191 0.00236 0.00000 -0.10280 -0.10100 -1.87291 D67 -0.52332 0.00541 0.00000 -0.06234 -0.06442 -0.58775 D68 1.58588 0.00390 0.00000 -0.06479 -0.06565 1.52023 D69 -2.66229 0.00438 0.00000 -0.06402 -0.06476 -2.72705 D70 2.32786 0.00079 0.00000 0.10003 0.09827 2.42613 D71 -1.84612 -0.00072 0.00000 0.09758 0.09704 -1.74908 D72 0.18889 -0.00024 0.00000 0.09835 0.09793 0.28683 D73 -0.50965 0.00285 0.00000 0.01119 0.01131 -0.49834 D74 1.59662 0.00157 0.00000 0.00619 0.00650 1.60313 D75 -2.65191 0.00051 0.00000 0.01183 0.01214 -2.63978 D76 -2.63428 0.00257 0.00000 0.01486 0.01453 -2.61975 D77 -0.52801 0.00129 0.00000 0.00986 0.00972 -0.51828 D78 1.50664 0.00023 0.00000 0.01550 0.01535 1.52199 D79 1.63053 0.00230 0.00000 0.01486 0.01441 1.64494 D80 -2.54638 0.00103 0.00000 0.00986 0.00961 -2.53677 D81 -0.51173 -0.00004 0.00000 0.01550 0.01524 -0.49650 D82 1.07661 -0.00003 0.00000 -0.00935 -0.00889 1.06772 D83 -1.03848 -0.00067 0.00000 -0.00937 -0.00928 -1.04775 D84 -3.06947 -0.00092 0.00000 -0.00827 -0.00833 -3.07780 D85 -1.03181 0.00032 0.00000 -0.00470 -0.00441 -1.03621 D86 3.13630 -0.00032 0.00000 -0.00472 -0.00479 3.13150 D87 1.10531 -0.00057 0.00000 -0.00362 -0.00385 1.10146 D88 -3.06891 0.00146 0.00000 -0.01139 -0.01109 -3.08000 D89 1.09919 0.00081 0.00000 -0.01141 -0.01148 1.08771 D90 -0.93179 0.00056 0.00000 -0.01031 -0.01054 -0.94233 Item Value Threshold Converged? Maximum Force 0.058095 0.000450 NO RMS Force 0.008236 0.000300 NO Maximum Displacement 0.710896 0.001800 NO RMS Displacement 0.177690 0.001200 NO Predicted change in Energy= 2.326013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064054 -0.035339 0.065496 2 6 0 -0.736663 0.653067 1.083151 3 6 0 -1.601368 1.719249 0.642485 4 6 0 -0.782273 2.883106 0.100938 5 6 0 0.568275 2.401839 -0.467478 6 6 0 0.467870 0.974881 -1.038804 7 1 0 0.961510 -0.506820 0.514164 8 1 0 -0.606595 0.463415 2.129111 9 1 0 -1.356525 3.406880 -0.688929 10 1 0 0.919446 3.100765 -1.246636 11 1 0 1.424129 0.671756 -1.496497 12 1 0 -0.509614 -0.871914 -0.388342 13 1 0 -0.289646 0.959472 -1.845198 14 1 0 1.333591 2.420996 0.332657 15 1 0 -0.616943 3.627193 0.902075 16 6 0 -3.751792 2.883112 0.100952 17 6 0 -2.932694 1.719254 0.642493 18 6 0 -3.797402 0.653074 1.083158 19 6 0 -4.598100 -0.035342 0.065494 20 6 0 -5.001920 0.974882 -1.038802 21 6 0 -5.102335 2.401837 -0.467471 22 1 0 -3.917128 3.627196 0.902090 23 1 0 -3.927492 0.463437 2.129117 24 1 0 -4.024420 -0.871908 -0.388344 25 1 0 -4.244403 0.959481 -1.845196 26 1 0 -5.867654 2.420987 0.332661 27 1 0 -3.177540 3.406890 -0.688912 28 1 0 -5.453507 3.100764 -1.246628 29 1 0 -5.958177 0.671753 -1.496498 30 1 0 -5.495553 -0.506835 0.514155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466518 0.000000 3 C 2.486991 1.441751 0.000000 4 C 3.038890 2.437190 1.522746 0.000000 5 C 2.545218 2.676848 2.530869 1.542301 0.000000 6 C 1.550190 2.461129 2.768133 2.550135 1.540358 7 H 1.108614 2.133746 3.397086 3.834467 3.094924 8 H 2.226440 1.070942 2.185578 3.162160 3.446749 9 H 3.799483 3.332864 2.163494 1.108149 2.182659 10 H 3.505501 3.763221 3.439748 2.181554 1.104041 11 H 2.188518 3.365109 3.850470 3.508572 2.187362 12 H 1.111270 2.131293 2.994771 3.796567 3.447545 13 H 2.183004 2.978076 2.913150 2.780377 2.171304 14 H 2.777891 2.823962 3.033550 2.178100 1.107380 15 H 3.818084 2.982037 2.162575 1.105811 2.186758 16 C 4.804092 3.876702 2.504428 2.969519 4.383801 17 C 3.520230 2.480623 1.331326 2.504425 3.735604 18 C 4.052208 3.060739 2.480622 3.876700 4.951947 19 C 4.662154 4.052189 3.520215 4.804075 5.737189 20 C 5.282434 4.774795 3.865819 4.769251 5.778381 21 C 5.737199 4.951941 3.735599 4.383793 5.670609 22 H 5.473926 4.358163 3.011710 3.320065 4.847273 23 H 4.521035 3.363242 3.032819 4.456536 5.541807 24 H 4.197790 3.911547 3.694304 4.985083 5.640614 25 H 4.816971 4.579667 3.708293 4.412949 5.209642 26 H 6.425735 5.478672 4.334700 5.111590 6.485504 27 H 4.788111 4.084315 2.665533 2.575950 3.884622 28 H 6.480763 5.802388 4.507361 4.866594 6.112072 29 H 6.261555 5.824015 4.965308 5.850801 6.829835 30 H 5.597574 4.931143 4.487382 5.820435 6.796616 6 7 8 9 10 6 C 0.000000 7 H 2.202460 0.000000 8 H 3.384044 2.451196 0.000000 9 H 3.060301 4.705079 4.143396 0.000000 10 H 2.183231 4.014581 4.547536 2.363215 0.000000 11 H 1.102633 2.376093 4.160803 3.983102 2.493436 12 H 2.188431 1.764091 2.851329 4.372149 4.308255 13 H 1.106499 3.046637 4.017669 2.909466 2.530872 14 H 2.172930 2.956940 3.289938 3.041764 1.768550 15 H 3.461009 4.442077 3.393408 1.768280 2.693432 16 C 4.769269 5.820447 4.456526 2.575956 4.866603 17 C 3.865835 4.487393 3.032804 2.665534 4.507367 18 C 4.774811 4.931161 3.363218 4.084314 5.802395 19 C 5.282430 5.597576 4.520993 4.788095 6.480753 20 C 5.469789 6.337952 5.442072 4.396126 6.294851 21 C 5.778391 6.796624 5.541786 3.884616 6.112073 22 H 5.479967 6.406378 4.740751 3.022675 5.318514 23 H 5.442105 5.239448 3.320897 4.818206 6.468695 24 H 4.900448 5.080089 4.449965 5.051340 6.400047 25 H 4.780797 5.900690 5.410623 3.958100 5.622162 26 H 6.641611 7.432528 5.893900 4.729262 7.001500 27 H 4.396146 5.822049 4.818201 1.821015 4.146089 28 H 6.294860 7.567529 6.468676 4.146082 6.372952 29 H 6.449453 7.301634 6.467447 5.413713 7.298235 30 H 6.337947 6.457063 5.239406 5.822038 7.567521 11 12 13 14 15 11 H 0.000000 12 H 2.711142 0.000000 13 H 1.772399 2.350488 0.000000 14 H 2.532556 3.841940 3.084477 0.000000 15 H 4.318996 4.681737 3.843354 2.362992 0.000000 16 C 5.850820 4.985113 4.412975 5.111590 3.320050 17 C 4.965324 3.694332 3.708312 4.334700 3.011697 18 C 5.824033 3.911579 4.579684 5.478676 4.358152 19 C 6.261553 4.197801 4.816968 6.425724 5.473906 20 C 6.449455 4.900466 4.780799 6.641599 5.479943 21 C 6.829847 5.640638 5.209657 6.485500 4.847256 22 H 6.558725 5.789504 5.274748 5.417492 3.300185 23 H 6.467482 4.450017 5.410653 5.893921 4.740751 24 H 5.770406 3.514806 4.407371 6.330193 5.789472 25 H 5.686531 4.407390 3.954757 6.163853 5.274718 26 H 7.718531 6.330216 6.163868 7.201245 5.417484 27 H 5.413733 5.051370 3.958128 4.729259 3.022653 28 H 7.298246 6.400071 5.622177 7.001494 5.318496 29 H 7.382306 5.770421 5.686530 7.718519 6.558701 30 H 7.301630 5.080096 5.900684 7.432519 6.406364 16 17 18 19 20 16 C 0.000000 17 C 1.522745 0.000000 18 C 2.437187 1.441751 0.000000 19 C 3.038893 2.486989 1.466517 0.000000 20 C 2.550138 2.768129 2.461125 1.550191 0.000000 21 C 1.542302 2.530865 2.676840 2.545221 1.540358 22 H 1.105811 2.162578 2.982033 3.818089 3.461012 23 H 3.162144 2.185578 1.070942 2.226440 3.384034 24 H 3.796566 2.994764 2.131297 1.111269 2.188432 25 H 2.780380 2.913148 2.978078 2.183005 1.106498 26 H 2.178100 3.033548 2.823952 2.777895 2.172930 27 H 1.108149 2.163494 3.332861 3.799485 3.060302 28 H 2.181554 3.439745 3.763213 3.505503 2.183231 29 H 3.508574 3.850466 3.365103 2.188518 1.102633 30 H 3.834473 3.397086 2.133746 1.108614 2.202461 21 22 23 24 25 21 C 0.000000 22 H 2.186759 0.000000 23 H 3.446726 3.393387 0.000000 24 H 3.447545 4.681738 2.851342 0.000000 25 H 2.171304 3.843356 4.017668 2.350488 0.000000 26 H 1.107380 2.362994 3.289907 3.841942 3.084477 27 H 2.182660 1.768280 4.143385 4.372146 2.909467 28 H 1.104041 2.693432 4.547513 4.308256 2.530871 29 H 2.187362 4.318998 4.160788 2.711145 1.772399 30 H 3.094928 4.442086 2.451193 1.764091 3.046636 26 27 28 29 30 26 H 0.000000 27 H 3.041765 0.000000 28 H 1.768550 2.363215 0.000000 29 H 2.532555 3.983104 2.493436 0.000000 30 H 2.956947 4.705082 4.014585 2.376092 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331085 -1.466105 0.183025 2 6 0 -1.530366 -0.949297 -0.931619 3 6 0 -0.665660 0.173632 -0.667121 4 6 0 -1.484755 1.409114 -0.318663 5 6 0 -2.835303 1.024939 0.319398 6 6 0 -2.734901 -0.292291 1.111563 7 1 0 -3.228540 -2.003267 -0.184474 8 1 0 -1.660431 -1.303773 -1.933790 9 1 0 -0.910503 2.052458 0.377281 10 1 0 -3.186475 1.839470 0.976759 11 1 0 -3.691161 -0.518322 1.611839 12 1 0 -1.757418 -2.219339 0.764804 13 1 0 -1.977386 -0.178548 1.910045 14 1 0 -3.600618 0.915897 -0.473505 15 1 0 -1.650082 2.015511 -1.228481 16 6 0 1.484765 1.409115 -0.318672 17 6 0 0.665666 0.173635 -0.667127 18 6 0 1.530374 -0.949294 -0.931621 19 6 0 2.331069 -1.466112 0.183035 20 6 0 2.734889 -0.292295 1.111571 21 6 0 2.835306 1.024932 0.319401 22 1 0 1.650103 2.015509 -1.228490 23 1 0 1.660466 -1.303755 -1.933794 24 1 0 1.757388 -2.219335 0.764811 25 1 0 1.977371 -0.178543 1.910048 26 1 0 3.600627 0.915881 -0.473495 27 1 0 0.910512 2.052464 0.377266 28 1 0 3.186477 1.839463 0.976762 29 1 0 3.691145 -0.518332 1.611852 30 1 0 3.228523 -2.003285 -0.184451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7430471 0.6028217 0.5372969 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.2154695552 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998689 0.051188 0.000001 0.000000 Ang= 5.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.152487663940 A.U. after 20 cycles NFock= 19 Conv=0.90D-08 -V/T= 1.0035 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 0.006651382 0.000598945 -0.003485351 2 6 -0.026997569 -0.023203833 0.011002246 3 6 0.004830808 0.021789260 -0.006679859 4 6 0.002123049 0.000421690 -0.000176773 5 6 0.000221592 -0.000772343 -0.000270135 6 6 0.000434849 0.000085934 -0.000151961 7 1 0.000339653 0.000239101 -0.000621398 8 1 0.003285990 0.001280014 0.001959711 9 1 -0.000510357 0.000410617 -0.001041812 10 1 -0.000227871 -0.000189720 -0.000208199 11 1 0.000190317 0.000354872 0.000178234 12 1 -0.001245086 -0.000668344 -0.000340595 13 1 0.000156375 -0.000192848 -0.000138328 14 1 0.000015317 0.000001820 -0.000196631 15 1 0.000186492 -0.000156505 0.000167225 16 6 -0.002123326 0.000422791 -0.000172403 17 6 -0.004826565 0.021794856 -0.006678296 18 6 0.026993237 -0.023208460 0.011003652 19 6 -0.006647509 0.000596068 -0.003485573 20 6 -0.000434792 0.000086204 -0.000151582 21 6 -0.000221417 -0.000772428 -0.000270405 22 1 -0.000186876 -0.000156053 0.000167050 23 1 -0.003289657 0.001283487 0.001959944 24 1 0.001244826 -0.000668619 -0.000341225 25 1 -0.000156327 -0.000192909 -0.000138278 26 1 -0.000015284 0.000001879 -0.000196600 27 1 0.000510622 0.000410278 -0.001041599 28 1 0.000227872 -0.000189738 -0.000208184 29 1 -0.000190318 0.000354833 0.000178296 30 1 -0.000339430 0.000239150 -0.000621172 ------------------------------------------------------------------- Cartesian Forces: Max 0.026997569 RMS 0.006690871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041076720 RMS 0.005843465 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 --- -0.09269 -0.00107 0.00061 0.00142 0.00189 Eigenvalues --- 0.00244 0.00267 0.00546 0.00681 0.01453 Eigenvalues --- 0.01576 0.02514 0.02755 0.03051 0.03055 Eigenvalues --- 0.03091 0.03154 0.03154 0.03239 0.03333 Eigenvalues --- 0.03371 0.03420 0.03647 0.04030 0.04081 Eigenvalues --- 0.04559 0.04646 0.05828 0.05921 0.06630 Eigenvalues --- 0.06670 0.06839 0.06855 0.06925 0.07193 Eigenvalues --- 0.07370 0.07436 0.07513 0.07616 0.08006 Eigenvalues --- 0.08162 0.09057 0.09323 0.09568 0.09595 Eigenvalues --- 0.09844 0.11704 0.12870 0.12916 0.15249 Eigenvalues --- 0.15676 0.16835 0.16903 0.24106 0.24460 Eigenvalues --- 0.24491 0.24546 0.25127 0.25247 0.25402 Eigenvalues --- 0.25408 0.25432 0.25432 0.25455 0.25463 Eigenvalues --- 0.26045 0.26101 0.26916 0.27095 0.27451 Eigenvalues --- 0.27511 0.31433 0.31547 0.34502 0.34579 Eigenvalues --- 0.34721 0.34797 0.36427 0.38375 0.39612 Eigenvalues --- 0.41276 0.46580 0.47619 0.73557 Eigenvectors required to have negative eigenvalues: A11 A38 A12 A37 A39 1 -0.52767 -0.52766 0.35627 0.35626 0.17150 A10 A7 A40 A13 A31 1 0.17150 -0.08180 -0.08179 -0.08171 -0.08170 RFO step: Lambda0=4.362656750D-02 Lambda=-4.52759797D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.16887914 RMS(Int)= 0.00921836 Iteration 2 RMS(Cart)= 0.01939481 RMS(Int)= 0.00251903 Iteration 3 RMS(Cart)= 0.00021998 RMS(Int)= 0.00251846 Iteration 4 RMS(Cart)= 0.00000327 RMS(Int)= 0.00251846 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00251846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77132 0.00530 0.00000 -0.00330 -0.00112 2.77019 R2 2.92944 0.00239 0.00000 -0.00498 -0.00464 2.92479 R3 2.09498 -0.00008 0.00000 0.00014 0.00014 2.09512 R4 2.10000 0.00128 0.00000 0.00604 0.00604 2.10603 R5 2.72451 0.00509 0.00000 -0.02382 -0.02364 2.70088 R6 2.02379 0.00209 0.00000 -0.00026 -0.00026 2.02353 R7 2.87757 0.00000 0.00000 0.03407 0.03509 2.91266 R8 2.51584 -0.01055 0.00000 0.01159 0.01159 2.52743 R9 2.91453 0.00230 0.00000 -0.00658 -0.00738 2.90715 R10 2.09410 0.00120 0.00000 0.00408 0.00408 2.09817 R11 2.08968 0.00004 0.00000 -0.00001 -0.00001 2.08967 R12 2.91085 0.00171 0.00000 -0.01138 -0.01421 2.89665 R13 2.08634 -0.00005 0.00000 -0.00043 -0.00043 2.08590 R14 2.09265 -0.00013 0.00000 0.00148 0.00148 2.09412 R15 2.08368 -0.00001 0.00000 -0.00072 -0.00072 2.08296 R16 2.09098 0.00000 0.00000 0.00059 0.00059 2.09157 R17 2.87757 0.00000 0.00000 0.03407 0.03509 2.91266 R18 2.91453 0.00230 0.00000 -0.00658 -0.00737 2.90716 R19 2.08968 0.00004 0.00000 -0.00002 -0.00002 2.08966 R20 2.09410 0.00120 0.00000 0.00408 0.00408 2.09818 R21 2.72451 0.00509 0.00000 -0.02380 -0.02362 2.70089 R22 2.77132 0.00530 0.00000 -0.00331 -0.00112 2.77019 R23 2.02379 0.00209 0.00000 -0.00026 -0.00026 2.02352 R24 2.92944 0.00239 0.00000 -0.00497 -0.00463 2.92481 R25 2.10000 0.00129 0.00000 0.00603 0.00603 2.10603 R26 2.09498 -0.00008 0.00000 0.00014 0.00014 2.09512 R27 2.91086 0.00171 0.00000 -0.01137 -0.01420 2.89665 R28 2.09098 0.00000 0.00000 0.00059 0.00059 2.09157 R29 2.08368 -0.00001 0.00000 -0.00072 -0.00072 2.08295 R30 2.09265 -0.00013 0.00000 0.00148 0.00148 2.09412 R31 2.08634 -0.00005 0.00000 -0.00043 -0.00043 2.08590 A1 1.90779 0.00013 0.00000 0.00966 0.01185 1.91964 A2 1.93992 -0.00073 0.00000 -0.00143 -0.00207 1.93785 A3 1.93362 0.00077 0.00000 -0.00909 -0.00997 1.92365 A4 1.93325 0.00101 0.00000 0.00947 0.01007 1.94332 A5 1.91148 -0.00144 0.00000 -0.00859 -0.01049 1.90100 A6 1.83695 0.00025 0.00000 -0.00071 -0.00038 1.83657 A7 2.05162 -0.00607 0.00000 0.02467 0.02292 2.07454 A8 2.12739 0.00184 0.00000 0.00243 0.00375 2.13114 A9 2.09707 0.00361 0.00000 -0.02610 -0.02559 2.07148 A10 1.92975 0.01097 0.00000 -0.04802 -0.04863 1.88112 A11 2.21400 -0.04108 0.00000 0.15352 0.14803 2.36203 A12 2.13875 0.03006 0.00000 -0.10976 -0.11006 2.02868 A13 1.94292 -0.00491 0.00000 0.03024 0.03133 1.97426 A14 1.91347 0.00192 0.00000 -0.01553 -0.01675 1.89672 A15 1.91460 0.00121 0.00000 -0.00071 -0.00022 1.91438 A16 1.91620 0.00103 0.00000 0.00053 0.00259 1.91879 A17 1.92416 0.00150 0.00000 -0.01424 -0.01691 1.90725 A18 1.85025 -0.00048 0.00000 -0.00212 -0.00204 1.84821 A19 1.94840 0.00006 0.00000 -0.01012 -0.00983 1.93857 A20 1.91887 -0.00019 0.00000 0.00309 0.00347 1.92234 A21 1.91080 0.00027 0.00000 -0.00024 -0.00083 1.90997 A22 1.92349 -0.00051 0.00000 0.01109 0.01172 1.93522 A23 1.90612 0.00032 0.00000 -0.00212 -0.00296 1.90315 A24 1.85370 0.00007 0.00000 -0.00133 -0.00127 1.85243 A25 1.93527 0.00499 0.00000 -0.02482 -0.02612 1.90916 A26 1.92033 -0.00160 0.00000 0.00861 0.00958 1.92990 A27 1.90895 -0.00129 0.00000 0.00407 0.00391 1.91286 A28 1.93061 -0.00064 0.00000 0.01197 0.01213 1.94274 A29 1.90481 -0.00248 0.00000 0.00404 0.00463 1.90944 A30 1.86229 0.00080 0.00000 -0.00298 -0.00326 1.85904 A31 1.94292 -0.00491 0.00000 0.03022 0.03131 1.97423 A32 1.91460 0.00121 0.00000 -0.00069 -0.00019 1.91441 A33 1.91346 0.00192 0.00000 -0.01553 -0.01675 1.89671 A34 1.92416 0.00150 0.00000 -0.01423 -0.01691 1.90725 A35 1.91620 0.00103 0.00000 0.00053 0.00259 1.91879 A36 1.85025 -0.00048 0.00000 -0.00212 -0.00204 1.84821 A37 2.13875 0.03006 0.00000 -0.10974 -0.11004 2.02871 A38 2.21400 -0.04108 0.00000 0.15351 0.14803 2.36203 A39 1.92975 0.01097 0.00000 -0.04805 -0.04866 1.88109 A40 2.05161 -0.00607 0.00000 0.02465 0.02290 2.07451 A41 2.09707 0.00361 0.00000 -0.02610 -0.02559 2.07149 A42 2.12739 0.00184 0.00000 0.00244 0.00376 2.13115 A43 1.90778 0.00013 0.00000 0.00963 0.01182 1.91961 A44 1.93363 0.00077 0.00000 -0.00906 -0.00995 1.92368 A45 1.93992 -0.00073 0.00000 -0.00143 -0.00207 1.93785 A46 1.91149 -0.00144 0.00000 -0.00858 -0.01048 1.90100 A47 1.93325 0.00101 0.00000 0.00946 0.01006 1.94332 A48 1.83695 0.00025 0.00000 -0.00071 -0.00038 1.83657 A49 1.93527 0.00499 0.00000 -0.02482 -0.02612 1.90916 A50 1.90895 -0.00129 0.00000 0.00407 0.00391 1.91286 A51 1.92033 -0.00160 0.00000 0.00861 0.00958 1.92990 A52 1.90481 -0.00248 0.00000 0.00404 0.00463 1.90944 A53 1.93061 -0.00064 0.00000 0.01197 0.01213 1.94274 A54 1.86229 0.00080 0.00000 -0.00298 -0.00325 1.85904 A55 1.94840 0.00006 0.00000 -0.01012 -0.00982 1.93857 A56 1.91080 0.00027 0.00000 -0.00024 -0.00083 1.90996 A57 1.91887 -0.00019 0.00000 0.00309 0.00346 1.92233 A58 1.90611 0.00032 0.00000 -0.00212 -0.00297 1.90315 A59 1.92349 -0.00051 0.00000 0.01109 0.01172 1.93521 A60 1.85370 0.00007 0.00000 -0.00133 -0.00127 1.85243 D1 0.58773 -0.00503 0.00000 0.00342 0.00161 0.58933 D2 -2.42616 0.00026 0.00000 -0.00364 -0.00672 -2.43288 D3 2.72703 -0.00415 0.00000 0.02100 0.02119 2.74823 D4 -0.28685 0.00113 0.00000 0.01394 0.01287 -0.27398 D5 -1.52025 -0.00381 0.00000 0.01357 0.01332 -1.50692 D6 1.74905 0.00147 0.00000 0.00651 0.00500 1.75405 D7 0.49835 -0.00185 0.00000 0.02801 0.02904 0.52739 D8 2.63979 -0.00037 0.00000 0.03226 0.03314 2.67293 D9 -1.60312 -0.00108 0.00000 0.03603 0.03712 -1.56600 D10 -1.64494 -0.00169 0.00000 0.01700 0.01662 -1.62832 D11 0.49650 -0.00021 0.00000 0.02126 0.02072 0.51722 D12 2.53678 -0.00093 0.00000 0.02502 0.02470 2.56148 D13 2.61976 -0.00173 0.00000 0.01750 0.01756 2.63731 D14 -1.52199 -0.00025 0.00000 0.02175 0.02166 -1.50033 D15 0.51829 -0.00096 0.00000 0.02552 0.02564 0.54393 D16 -1.14327 0.00384 0.00000 0.01600 0.01661 -1.12666 D17 1.95910 0.00353 0.00000 -0.10976 -0.11853 1.84057 D18 1.87294 -0.00147 0.00000 0.02504 0.02674 1.89968 D19 -1.30788 -0.00178 0.00000 -0.10073 -0.10839 -1.41627 D20 0.48638 -0.00083 0.00000 -0.01830 -0.01551 0.47086 D21 2.61004 -0.00147 0.00000 -0.00820 -0.00309 2.60694 D22 -1.64812 -0.00027 0.00000 -0.02006 -0.01511 -1.66322 D23 -2.61799 0.00133 0.00000 0.09418 0.08363 -2.53435 D24 -0.49433 0.00068 0.00000 0.10427 0.09605 -0.39827 D25 1.53071 0.00189 0.00000 0.09241 0.08404 1.61475 D26 -3.09802 0.00100 0.00000 0.13743 0.14165 -2.95637 D27 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.09801 -0.00100 0.00000 -0.13747 -0.14169 2.95632 D30 0.53426 0.00091 0.00000 0.01877 0.01790 0.55217 D31 2.67458 0.00016 0.00000 0.02816 0.02852 2.70311 D32 -1.57848 0.00028 0.00000 0.02819 0.02849 -1.54999 D33 -1.58781 0.00104 0.00000 0.01796 0.01625 -1.57156 D34 0.55251 0.00030 0.00000 0.02735 0.02687 0.57938 D35 2.58263 0.00042 0.00000 0.02738 0.02684 2.60947 D36 2.66322 0.00015 0.00000 0.02856 0.02701 2.69023 D37 -1.47964 -0.00060 0.00000 0.03795 0.03763 -1.44201 D38 0.55047 -0.00047 0.00000 0.03798 0.03760 0.58807 D39 -1.06772 -0.00016 0.00000 -0.01554 -0.01422 -1.08193 D40 3.08000 -0.00112 0.00000 -0.01770 -0.01664 3.06336 D41 1.03621 -0.00023 0.00000 -0.02346 -0.02266 1.01355 D42 3.07779 0.00040 0.00000 -0.02034 -0.02007 3.05772 D43 0.94233 -0.00055 0.00000 -0.02249 -0.02249 0.91983 D44 -1.10146 0.00033 0.00000 -0.02825 -0.02851 -1.12997 D45 1.04775 0.00043 0.00000 -0.02383 -0.02350 1.02425 D46 -1.08772 -0.00053 0.00000 -0.02598 -0.02592 -1.11364 D47 -3.13151 0.00036 0.00000 -0.03175 -0.03194 3.11974 D48 2.61796 -0.00133 0.00000 -0.09427 -0.08372 2.53424 D49 -0.48638 0.00083 0.00000 0.01823 0.01545 -0.47094 D50 -1.53073 -0.00189 0.00000 -0.09250 -0.08412 -1.61485 D51 1.64811 0.00027 0.00000 0.02000 0.01505 1.66316 D52 0.49431 -0.00068 0.00000 -0.10434 -0.09612 0.39818 D53 -2.61004 0.00147 0.00000 0.00816 0.00305 -2.60699 D54 -0.53426 -0.00091 0.00000 -0.01875 -0.01788 -0.55214 D55 1.57849 -0.00028 0.00000 -0.02817 -0.02847 1.55002 D56 -2.67458 -0.00016 0.00000 -0.02813 -0.02850 -2.70308 D57 -2.66322 -0.00015 0.00000 -0.02855 -0.02700 -2.69022 D58 -0.55048 0.00047 0.00000 -0.03797 -0.03759 -0.58807 D59 1.47964 0.00060 0.00000 -0.03794 -0.03762 1.44202 D60 1.58781 -0.00104 0.00000 -0.01796 -0.01624 1.57156 D61 -2.58263 -0.00042 0.00000 -0.02738 -0.02683 -2.60947 D62 -0.55252 -0.00030 0.00000 -0.02735 -0.02686 -0.57938 D63 -1.95906 -0.00353 0.00000 0.10990 0.11867 -1.84040 D64 1.30793 0.00178 0.00000 0.10093 0.10860 1.41652 D65 1.14329 -0.00384 0.00000 -0.01589 -0.01650 1.12679 D66 -1.87291 0.00147 0.00000 -0.02486 -0.02657 -1.89948 D67 -0.58775 0.00503 0.00000 -0.00350 -0.00169 -0.58943 D68 1.52023 0.00381 0.00000 -0.01364 -0.01339 1.50683 D69 -2.72705 0.00415 0.00000 -0.02106 -0.02125 -2.74830 D70 2.42613 -0.00026 0.00000 0.00350 0.00658 2.43271 D71 -1.74908 -0.00148 0.00000 -0.00664 -0.00513 -1.75421 D72 0.28683 -0.00114 0.00000 -0.01406 -0.01299 0.27384 D73 -0.49834 0.00185 0.00000 -0.02798 -0.02901 -0.52735 D74 1.60313 0.00109 0.00000 -0.03600 -0.03708 1.56604 D75 -2.63978 0.00037 0.00000 -0.03223 -0.03310 -2.67288 D76 -2.61975 0.00173 0.00000 -0.01749 -0.01755 -2.63730 D77 -0.51828 0.00096 0.00000 -0.02550 -0.02563 -0.54391 D78 1.52199 0.00025 0.00000 -0.02174 -0.02164 1.50035 D79 1.64494 0.00169 0.00000 -0.01700 -0.01661 1.62833 D80 -2.53677 0.00093 0.00000 -0.02502 -0.02469 -2.56146 D81 -0.49650 0.00021 0.00000 -0.02125 -0.02071 -0.51721 D82 1.06772 0.00016 0.00000 0.01555 0.01422 1.08194 D83 -1.04775 -0.00043 0.00000 0.02383 0.02351 -1.02425 D84 -3.07780 -0.00040 0.00000 0.02034 0.02008 -3.05772 D85 -1.03621 0.00023 0.00000 0.02347 0.02266 -1.01355 D86 3.13150 -0.00036 0.00000 0.03175 0.03194 -3.11974 D87 1.10146 -0.00033 0.00000 0.02826 0.02852 1.12998 D88 -3.08000 0.00112 0.00000 0.01770 0.01664 -3.06336 D89 1.08771 0.00053 0.00000 0.02599 0.02593 1.11364 D90 -0.94233 0.00055 0.00000 0.02249 0.02250 -0.91983 Item Value Threshold Converged? Maximum Force 0.041077 0.000450 NO RMS Force 0.005843 0.000300 NO Maximum Displacement 0.602453 0.001800 NO RMS Displacement 0.176286 0.001200 NO Predicted change in Energy= 1.712223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161943 0.005508 0.070828 2 6 0 -0.581813 0.641094 1.162519 3 6 0 -1.598308 1.593323 0.842006 4 6 0 -0.916950 2.799958 0.167143 5 6 0 0.392255 2.430397 -0.551237 6 6 0 0.334304 1.000979 -1.101695 7 1 0 1.141474 -0.374296 0.425027 8 1 0 -0.317844 0.497305 2.190267 9 1 0 -1.629462 3.253223 -0.553729 10 1 0 0.600644 3.154459 -1.357903 11 1 0 1.237697 0.759500 -1.685246 12 1 0 -0.385344 -0.893419 -0.295834 13 1 0 -0.522712 0.908804 -1.796001 14 1 0 1.238248 2.509887 0.160101 15 1 0 -0.711213 3.581654 0.921746 16 6 0 -3.617137 2.800000 0.167215 17 6 0 -2.935766 1.593356 0.842039 18 6 0 -3.952292 0.641149 1.162559 19 6 0 -4.695955 0.005501 0.070842 20 6 0 -4.868310 1.000985 -1.101679 21 6 0 -4.926314 2.430399 -0.551205 22 1 0 -3.822916 3.581678 0.921823 23 1 0 -4.216382 0.497482 2.190292 24 1 0 -4.148621 -0.893401 -0.295802 25 1 0 -4.011273 0.908839 -1.795962 26 1 0 -5.772328 2.509855 0.160110 27 1 0 -2.904622 3.253297 -0.553635 28 1 0 -5.134702 3.154463 -1.357871 29 1 0 -5.771681 0.759490 -1.685255 30 1 0 -5.675488 -0.374340 0.424997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465923 0.000000 3 C 2.492861 1.429242 0.000000 4 C 2.997038 2.400788 1.541316 0.000000 5 C 2.513980 2.662212 2.569856 1.538397 0.000000 6 C 1.547734 2.468897 2.804253 2.532176 1.532840 7 H 1.108688 2.131814 3.398795 3.792032 3.062796 8 H 2.228021 1.070803 2.158391 3.123166 3.428838 9 H 3.761230 3.296406 2.168943 1.110306 2.182749 10 H 3.485631 3.750698 3.480249 2.180489 1.103813 11 H 2.193068 3.381478 3.889111 3.498187 2.189210 12 H 1.114465 2.126058 2.991630 3.760051 3.423104 13 H 2.183975 2.971195 2.929940 2.754237 2.168375 14 H 2.727328 2.794611 3.057963 2.174643 1.108163 15 H 3.778264 2.953237 2.178706 1.105804 2.170879 16 C 4.701055 3.855477 2.446851 2.700187 4.089989 17 C 3.565364 2.559415 1.337458 2.446832 3.703725 18 C 4.303817 3.370480 2.559420 3.855465 5.001360 19 C 4.857897 4.303708 3.565289 4.700972 5.670713 20 C 5.260151 4.861088 3.849894 4.523213 5.479029 21 C 5.670748 5.001316 3.703695 4.089939 5.318570 22 H 5.421465 4.382889 2.984762 3.102461 4.611185 23 H 4.889161 3.779820 3.142142 4.503418 5.700147 24 H 4.418531 4.147710 3.739318 4.929393 5.633156 25 H 4.660111 4.537124 3.640026 4.123705 4.822400 26 H 6.441684 5.607008 4.327523 4.864042 6.205999 27 H 4.510200 3.894128 2.531755 2.162378 3.398025 28 H 6.325467 5.779116 4.447774 4.498974 5.632245 29 H 6.233795 5.921028 4.949683 5.582410 6.486296 30 H 5.860488 5.246006 4.546316 5.725935 6.755523 6 7 8 9 10 6 C 0.000000 7 H 2.207665 0.000000 8 H 3.393523 2.450586 0.000000 9 H 3.037968 4.668506 4.104259 0.000000 10 H 2.184962 3.990420 4.526986 2.372725 0.000000 11 H 1.102253 2.397499 4.184262 3.964793 2.499764 12 H 2.180836 1.766437 2.849450 4.336932 4.299474 13 H 1.106813 3.057585 4.012684 2.874793 2.548888 14 H 2.164729 2.897941 3.254763 3.047272 1.768149 15 H 3.441991 4.396444 3.358139 1.768637 2.664632 16 C 4.523328 5.725994 4.503385 2.162411 4.499034 17 C 3.849983 4.546366 3.142063 2.531750 4.447807 18 C 4.861197 5.246097 3.779694 3.894113 5.779160 19 C 5.260164 5.860484 4.888935 4.510118 6.325442 20 C 5.202614 6.351357 5.638913 3.982833 5.883244 21 C 5.479087 6.755546 5.700045 3.397982 5.632255 22 H 5.295009 6.367237 4.838165 2.663903 4.994753 23 H 5.639099 5.708133 3.898538 4.670751 6.546217 24 H 4.933028 5.364156 4.773830 4.858722 6.329989 25 H 4.401651 5.755869 5.449843 3.565431 5.148250 26 H 6.415592 7.495944 6.158189 4.269134 6.582906 27 H 3.982958 5.521604 4.670751 1.275160 3.597709 28 H 5.883294 7.417631 6.546135 3.597652 5.735346 29 H 6.138560 7.316452 6.695726 4.965585 6.815392 30 H 6.351370 6.816962 5.707914 5.521543 7.417614 11 12 13 14 15 11 H 0.000000 12 H 2.701271 0.000000 13 H 1.770197 2.348910 0.000000 14 H 2.543454 3.798213 3.080712 0.000000 15 H 4.308040 4.649190 3.816518 2.351422 0.000000 16 C 5.582532 4.929528 4.123870 4.864050 3.102370 17 C 4.949775 3.739446 3.640150 4.327524 2.984682 18 C 5.921147 4.147882 4.537261 5.607033 4.382826 19 C 6.233825 4.418583 4.660152 6.441637 5.421354 20 C 6.138581 4.933066 4.401681 6.415522 5.294862 21 C 6.486369 5.633240 4.822497 6.205974 4.611080 22 H 6.353841 5.772875 5.042040 5.229182 3.111704 23 H 6.695926 4.774127 5.450038 6.158282 4.838134 24 H 5.803022 3.763278 4.318073 6.388160 5.772723 25 H 5.252260 4.318088 3.488560 5.826406 5.041852 26 H 7.457180 6.388252 5.826509 7.010577 5.229124 27 H 4.965720 4.858856 3.565616 4.269128 2.663759 28 H 6.815459 6.330061 5.148339 6.582873 4.994637 29 H 7.009378 5.803036 5.252260 7.457100 6.353692 30 H 7.316477 5.364203 5.755900 7.495911 6.367157 16 17 18 19 20 16 C 0.000000 17 C 1.541313 0.000000 18 C 2.400767 1.429250 0.000000 19 C 2.997059 2.492848 1.465923 0.000000 20 C 2.532189 2.804223 2.468875 1.547740 0.000000 21 C 1.538401 2.569835 2.662166 2.513989 1.532844 22 H 1.105802 2.178721 2.953202 3.778281 3.442003 23 H 3.123064 2.158403 1.070803 2.228027 3.393464 24 H 3.760063 2.991598 2.126077 1.114463 2.180846 25 H 2.754250 2.929902 2.971193 2.183980 1.106812 26 H 2.174646 3.057954 2.794548 2.727332 2.164729 27 H 1.110306 2.168936 3.296401 3.761253 3.037982 28 H 2.180489 3.480226 3.750654 3.485639 2.184964 29 H 3.498198 3.889082 3.381453 2.193072 1.102252 30 H 3.792057 3.398798 2.131811 1.108688 2.207667 21 22 23 24 25 21 C 0.000000 22 H 2.170886 0.000000 23 H 3.428699 3.357989 0.000000 24 H 3.423110 4.649197 2.849528 0.000000 25 H 2.168378 3.816530 4.012668 2.348918 0.000000 26 H 1.108162 2.351429 3.254574 3.798214 3.080712 27 H 2.182752 1.768637 4.104189 4.336948 2.874810 28 H 1.103813 2.664638 4.526844 4.299483 2.548890 29 H 2.189212 4.308049 4.184193 2.701288 1.770197 30 H 3.062808 4.396468 2.450578 1.766436 3.057584 26 27 28 29 30 26 H 0.000000 27 H 3.047274 0.000000 28 H 1.768150 2.372724 0.000000 29 H 2.543452 3.964803 2.499763 0.000000 30 H 2.897951 4.668530 3.990428 2.397496 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428981 -1.387801 0.310759 2 6 0 -1.685209 -1.037144 -0.902820 3 6 0 -0.668710 -0.035537 -0.823782 4 6 0 -1.350067 1.299101 -0.463021 5 6 0 -2.659283 1.115574 0.323703 6 6 0 -2.601349 -0.136807 1.205624 7 1 0 -3.408512 -1.842410 0.059679 8 1 0 -1.949167 -1.426835 -1.864634 9 1 0 -0.637560 1.914237 0.125808 10 1 0 -2.867676 2.014251 0.929801 11 1 0 -3.504749 -0.228935 1.830396 12 1 0 -1.881706 -2.170407 0.885259 13 1 0 -1.744341 -0.057166 1.901489 14 1 0 -3.505268 1.019483 -0.385594 15 1 0 -1.555791 1.873549 -1.385241 16 6 0 1.350120 1.299113 -0.463067 17 6 0 0.668748 -0.035520 -0.823805 18 6 0 1.685270 -1.037115 -0.902830 19 6 0 2.428916 -1.387833 0.310808 20 6 0 2.601266 -0.136828 1.205672 21 6 0 2.659286 1.115545 0.323739 22 1 0 1.555913 1.873539 -1.385283 23 1 0 1.949371 -1.426686 -1.864653 24 1 0 1.881572 -2.170414 0.885271 25 1 0 1.744220 -0.057156 1.901486 26 1 0 3.505309 1.019419 -0.385507 27 1 0 0.637600 1.914281 0.125715 28 1 0 2.867670 2.014221 0.929841 29 1 0 3.504628 -0.228973 1.830496 30 1 0 3.408451 -1.842475 0.059804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6996937 0.6150681 0.5611073 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 412.2499639787 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998881 0.047292 0.000004 0.000002 Ang= 5.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.182717191849 A.U. after 38 cycles NFock= 37 Conv=0.27D-08 -V/T= 1.0042 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 0.004199510 -0.002405119 -0.004304264 2 6 -0.018661767 -0.025066075 0.018355574 3 6 -0.006603646 0.022454523 -0.019755722 4 6 0.020208417 0.000940471 0.011951594 5 6 0.000766661 0.000982323 0.000347588 6 6 0.000350313 -0.001774240 -0.000691628 7 1 0.000331422 0.000799147 -0.001172123 8 1 0.004940908 0.000085413 0.002328972 9 1 0.011004572 0.004467149 -0.008211636 10 1 -0.000485780 -0.000223360 -0.000394942 11 1 0.000411802 0.000255509 0.000522547 12 1 -0.000735250 -0.000711413 0.000410844 13 1 0.000148365 -0.000407644 -0.000237406 14 1 0.000462896 0.000615326 -0.000284370 15 1 -0.000677622 -0.000154695 0.000859563 16 6 -0.020319230 0.001017584 0.012339198 17 6 0.007007324 0.022880794 -0.019545726 18 6 0.018321341 -0.025255477 0.018220704 19 6 -0.003938125 -0.002678681 -0.004247446 20 6 -0.000339015 -0.001741061 -0.000658443 21 6 -0.000759682 0.000957584 0.000347700 22 1 0.000652834 -0.000098492 0.000838033 23 1 -0.005187368 0.000356004 0.002367856 24 1 0.000721399 -0.000748125 0.000357732 25 1 -0.000137255 -0.000409337 -0.000239245 26 1 -0.000466754 0.000624449 -0.000291088 27 1 -0.010961675 0.004421101 -0.008190931 28 1 0.000486837 -0.000223468 -0.000396899 29 1 -0.000416972 0.000243736 0.000528708 30 1 -0.000324461 0.000796075 -0.001154745 ------------------------------------------------------------------- Cartesian Forces: Max 0.025255477 RMS 0.008309191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087374754 RMS 0.013181175 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 --- -0.08092 -0.00972 0.00060 0.00141 0.00187 Eigenvalues --- 0.00244 0.00361 0.00546 0.00957 0.01575 Eigenvalues --- 0.01932 0.02508 0.02751 0.03050 0.03056 Eigenvalues --- 0.03089 0.03153 0.03155 0.03258 0.03333 Eigenvalues --- 0.03419 0.03424 0.03876 0.04028 0.04255 Eigenvalues --- 0.04557 0.04977 0.05825 0.05974 0.06627 Eigenvalues --- 0.06662 0.06836 0.06864 0.06914 0.07299 Eigenvalues --- 0.07365 0.07436 0.07511 0.08008 0.08044 Eigenvalues --- 0.08377 0.09007 0.09490 0.09565 0.09831 Eigenvalues --- 0.09962 0.11819 0.12870 0.14592 0.15687 Eigenvalues --- 0.16487 0.16907 0.23982 0.24112 0.24491 Eigenvalues --- 0.24544 0.25058 0.25247 0.25394 0.25402 Eigenvalues --- 0.25430 0.25432 0.25454 0.25463 0.25779 Eigenvalues --- 0.26102 0.26909 0.27083 0.27450 0.27510 Eigenvalues --- 0.28913 0.31543 0.32330 0.34578 0.34647 Eigenvalues --- 0.34784 0.35420 0.36511 0.38374 0.41294 Eigenvalues --- 0.41662 0.46616 0.47620 0.75896 Eigenvectors required to have negative eigenvalues: D29 D26 D64 D19 D63 1 0.28840 -0.28817 -0.24544 0.24355 -0.23378 D17 D50 D25 D48 D23 1 0.23215 0.20789 -0.20729 0.20426 -0.20329 RFO step: Lambda0=2.487303360D-02 Lambda=-9.08066360D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.11076781 RMS(Int)= 0.00485696 Iteration 2 RMS(Cart)= 0.00820621 RMS(Int)= 0.00107404 Iteration 3 RMS(Cart)= 0.00002898 RMS(Int)= 0.00107388 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00107388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77019 0.00465 0.00000 0.00831 0.00937 2.77956 R2 2.92479 -0.00014 0.00000 0.00751 0.00724 2.93203 R3 2.09512 -0.00036 0.00000 -0.00082 -0.00082 2.09430 R4 2.10603 0.00080 0.00000 -0.00240 -0.00240 2.10363 R5 2.70088 0.01425 0.00000 0.01130 0.01206 2.71294 R6 2.02353 0.00344 0.00000 0.00054 0.00054 2.02406 R7 2.91266 0.01516 0.00000 -0.04013 -0.03953 2.87314 R8 2.52743 0.01566 0.00000 -0.01825 -0.01825 2.50918 R9 2.90715 0.00270 0.00000 0.00626 0.00555 2.91270 R10 2.09817 0.00009 0.00000 -0.00053 -0.00053 2.09764 R11 2.08967 0.00035 0.00000 -0.00024 -0.00024 2.08942 R12 2.89665 0.00462 0.00000 0.01263 0.01130 2.90795 R13 2.08590 0.00005 0.00000 0.00076 0.00076 2.08667 R14 2.09412 0.00021 0.00000 -0.00202 -0.00202 2.09211 R15 2.08296 0.00000 0.00000 0.00125 0.00125 2.08420 R16 2.09157 0.00007 0.00000 0.00052 0.00052 2.09209 R17 2.91266 0.01503 0.00000 -0.03998 -0.03939 2.87327 R18 2.90716 0.00273 0.00000 0.00616 0.00545 2.91260 R19 2.08966 0.00038 0.00000 -0.00021 -0.00021 2.08946 R20 2.09818 0.00009 0.00000 -0.00057 -0.00057 2.09761 R21 2.70089 0.01456 0.00000 0.01096 0.01171 2.71260 R22 2.77019 0.00454 0.00000 0.00838 0.00945 2.77964 R23 2.02352 0.00350 0.00000 0.00050 0.00050 2.02402 R24 2.92481 -0.00013 0.00000 0.00739 0.00713 2.93194 R25 2.10603 0.00084 0.00000 -0.00237 -0.00237 2.10366 R26 2.09512 -0.00035 0.00000 -0.00083 -0.00083 2.09428 R27 2.89665 0.00472 0.00000 0.01251 0.01118 2.90784 R28 2.09157 0.00008 0.00000 0.00053 0.00053 2.09210 R29 2.08295 0.00001 0.00000 0.00125 0.00125 2.08420 R30 2.09412 0.00021 0.00000 -0.00199 -0.00199 2.09213 R31 2.08590 0.00005 0.00000 0.00077 0.00077 2.08667 A1 1.91964 -0.00041 0.00000 0.00365 0.00398 1.92362 A2 1.93785 0.00086 0.00000 -0.00280 -0.00250 1.93536 A3 1.92365 -0.00024 0.00000 0.00457 0.00405 1.92770 A4 1.94332 -0.00361 0.00000 -0.00367 -0.00333 1.93999 A5 1.90100 0.00339 0.00000 -0.00351 -0.00407 1.89693 A6 1.83657 0.00012 0.00000 0.00170 0.00174 1.83832 A7 2.07454 0.00095 0.00000 -0.03787 -0.03872 2.03582 A8 2.13114 -0.00393 0.00000 0.00312 0.00340 2.13454 A9 2.07148 0.00279 0.00000 0.03011 0.02983 2.10131 A10 1.88112 -0.00605 0.00000 0.10414 0.10488 1.98600 A11 2.36203 -0.08080 0.00000 -0.14545 -0.14674 2.21529 A12 2.02868 0.08729 0.00000 0.04687 0.04691 2.07559 A13 1.97426 -0.00206 0.00000 -0.04051 -0.04052 1.93374 A14 1.89672 0.01080 0.00000 -0.00523 -0.00516 1.89155 A15 1.91438 -0.00088 0.00000 0.00798 0.00832 1.92270 A16 1.91879 -0.01127 0.00000 0.02365 0.02440 1.94318 A17 1.90725 0.00299 0.00000 0.01606 0.01487 1.92212 A18 1.84821 0.00060 0.00000 0.00068 0.00037 1.84857 A19 1.93857 0.00328 0.00000 0.00935 0.00919 1.94776 A20 1.92234 -0.00297 0.00000 -0.00118 -0.00052 1.92182 A21 1.90997 0.00106 0.00000 -0.00071 -0.00134 1.90863 A22 1.93522 -0.00026 0.00000 -0.01562 -0.01546 1.91976 A23 1.90315 -0.00171 0.00000 0.00585 0.00575 1.90890 A24 1.85243 0.00048 0.00000 0.00216 0.00216 1.85459 A25 1.90916 -0.00068 0.00000 0.04533 0.04423 1.95339 A26 1.92990 -0.00161 0.00000 -0.01334 -0.01232 1.91759 A27 1.91286 0.00192 0.00000 -0.01055 -0.01084 1.90202 A28 1.94274 0.00019 0.00000 -0.01469 -0.01477 1.92797 A29 1.90944 0.00029 0.00000 -0.01223 -0.01149 1.89794 A30 1.85904 -0.00003 0.00000 0.00376 0.00335 1.86239 A31 1.97423 -0.00212 0.00000 -0.04019 -0.04021 1.93402 A32 1.91441 -0.00079 0.00000 0.00756 0.00792 1.92233 A33 1.89671 0.01074 0.00000 -0.00505 -0.00499 1.89172 A34 1.90725 0.00302 0.00000 0.01592 0.01472 1.92198 A35 1.91879 -0.01126 0.00000 0.02369 0.02446 1.94325 A36 1.84821 0.00059 0.00000 0.00068 0.00036 1.84857 A37 2.02871 0.08737 0.00000 0.04640 0.04644 2.07515 A38 2.36203 -0.08080 0.00000 -0.14533 -0.14663 2.21540 A39 1.88109 -0.00613 0.00000 0.10454 0.10527 1.98636 A40 2.07451 0.00099 0.00000 -0.03768 -0.03856 2.03595 A41 2.07149 0.00275 0.00000 0.03010 0.02986 2.10134 A42 2.13115 -0.00393 0.00000 0.00299 0.00330 2.13445 A43 1.91961 -0.00055 0.00000 0.00411 0.00443 1.92404 A44 1.92368 -0.00016 0.00000 0.00418 0.00365 1.92734 A45 1.93785 0.00088 0.00000 -0.00281 -0.00250 1.93535 A46 1.90100 0.00347 0.00000 -0.00371 -0.00426 1.89675 A47 1.94332 -0.00362 0.00000 -0.00359 -0.00326 1.94006 A48 1.83657 0.00009 0.00000 0.00172 0.00176 1.83834 A49 1.90916 -0.00066 0.00000 0.04534 0.04422 1.95337 A50 1.91286 0.00195 0.00000 -0.01059 -0.01087 1.90200 A51 1.92990 -0.00166 0.00000 -0.01330 -0.01226 1.91764 A52 1.90944 0.00028 0.00000 -0.01226 -0.01151 1.89793 A53 1.94274 0.00020 0.00000 -0.01467 -0.01475 1.92799 A54 1.85904 -0.00003 0.00000 0.00374 0.00333 1.86237 A55 1.93857 0.00332 0.00000 0.00927 0.00913 1.94770 A56 1.90996 0.00109 0.00000 -0.00074 -0.00137 1.90859 A57 1.92233 -0.00302 0.00000 -0.00111 -0.00045 1.92188 A58 1.90315 -0.00173 0.00000 0.00587 0.00575 1.90890 A59 1.93521 -0.00026 0.00000 -0.01559 -0.01542 1.91980 A60 1.85243 0.00048 0.00000 0.00215 0.00215 1.85458 D1 0.58933 0.00410 0.00000 -0.04960 -0.05002 0.53931 D2 -2.43288 0.00583 0.00000 -0.00586 -0.00735 -2.44023 D3 2.74823 -0.00021 0.00000 -0.05365 -0.05321 2.69502 D4 -0.27398 0.00153 0.00000 -0.00992 -0.01054 -0.28452 D5 -1.50692 0.00030 0.00000 -0.05046 -0.05010 -1.55702 D6 1.75405 0.00204 0.00000 -0.00673 -0.00743 1.74662 D7 0.52739 -0.00057 0.00000 -0.03153 -0.03054 0.49685 D8 2.67293 -0.00185 0.00000 -0.02823 -0.02750 2.64542 D9 -1.56600 -0.00168 0.00000 -0.03792 -0.03696 -1.60297 D10 -1.62832 0.00114 0.00000 -0.02798 -0.02784 -1.65616 D11 0.51722 -0.00014 0.00000 -0.02468 -0.02481 0.49241 D12 2.56148 0.00002 0.00000 -0.03437 -0.03427 2.52721 D13 2.63731 0.00101 0.00000 -0.02586 -0.02567 2.61165 D14 -1.50033 -0.00027 0.00000 -0.02256 -0.02263 -1.52296 D15 0.54393 -0.00010 0.00000 -0.03225 -0.03209 0.51183 D16 -1.12666 -0.00302 0.00000 0.04313 0.04288 -1.08378 D17 1.84057 0.01148 0.00000 0.09785 0.09451 1.93508 D18 1.89968 -0.00516 0.00000 -0.00076 -0.00065 1.89903 D19 -1.41627 0.00934 0.00000 0.05396 0.05098 -1.36529 D20 0.47086 -0.00035 0.00000 -0.00938 -0.00879 0.46207 D21 2.60694 -0.00836 0.00000 -0.01010 -0.00806 2.59889 D22 -1.66322 -0.00213 0.00000 -0.00786 -0.00599 -1.66922 D23 -2.53435 0.00548 0.00000 -0.02865 -0.03312 -2.56748 D24 -0.39827 -0.00253 0.00000 -0.02937 -0.03239 -0.43066 D25 1.61475 0.00370 0.00000 -0.02712 -0.03033 1.58442 D26 -2.95637 -0.00698 0.00000 -0.06013 -0.05687 -3.01323 D27 -0.00005 0.00001 0.00000 0.00038 0.00036 0.00031 D28 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 D29 2.95632 0.00701 0.00000 0.06052 0.05725 3.01357 D30 0.55217 0.00095 0.00000 -0.01261 -0.01280 0.53937 D31 2.70311 0.00080 0.00000 -0.02690 -0.02655 2.67656 D32 -1.54999 0.00029 0.00000 -0.02538 -0.02501 -1.57500 D33 -1.57156 -0.00335 0.00000 0.00490 0.00447 -1.56709 D34 0.57938 -0.00350 0.00000 -0.00939 -0.00928 0.57010 D35 2.60947 -0.00401 0.00000 -0.00787 -0.00775 2.60172 D36 2.69023 0.00058 0.00000 -0.01845 -0.01923 2.67100 D37 -1.44201 0.00043 0.00000 -0.03274 -0.03298 -1.47500 D38 0.58807 -0.00008 0.00000 -0.03122 -0.03145 0.55662 D39 -1.08193 -0.00416 0.00000 0.02958 0.03089 -1.05104 D40 3.06336 -0.00179 0.00000 0.02509 0.02609 3.08946 D41 1.01355 -0.00204 0.00000 0.03688 0.03759 1.05115 D42 3.05772 -0.00248 0.00000 0.03553 0.03605 3.09377 D43 0.91983 -0.00010 0.00000 0.03104 0.03125 0.95108 D44 -1.12997 -0.00036 0.00000 0.04284 0.04275 -1.08722 D45 1.02425 -0.00188 0.00000 0.03841 0.03892 1.06317 D46 -1.11364 0.00049 0.00000 0.03392 0.03413 -1.07951 D47 3.11974 0.00023 0.00000 0.04571 0.04562 -3.11782 D48 2.53424 -0.00557 0.00000 0.02980 0.03430 2.56854 D49 -0.47094 0.00026 0.00000 0.01027 0.00969 -0.46125 D50 -1.61485 -0.00373 0.00000 0.02802 0.03124 -1.58360 D51 1.66316 0.00210 0.00000 0.00848 0.00663 1.66979 D52 0.39818 0.00251 0.00000 0.03014 0.03318 0.43136 D53 -2.60699 0.00834 0.00000 0.01060 0.00856 -2.59843 D54 -0.55214 -0.00087 0.00000 0.01225 0.01246 -0.53968 D55 1.55002 -0.00020 0.00000 0.02497 0.02462 1.57464 D56 -2.70308 -0.00072 0.00000 0.02650 0.02616 -2.67692 D57 -2.69022 -0.00060 0.00000 0.01850 0.01931 -2.67092 D58 -0.58807 0.00007 0.00000 0.03123 0.03146 -0.55660 D59 1.44202 -0.00045 0.00000 0.03276 0.03300 1.47502 D60 1.57156 0.00332 0.00000 -0.00479 -0.00434 1.56723 D61 -2.60947 0.00399 0.00000 0.00794 0.00782 -2.60165 D62 -0.57938 0.00347 0.00000 0.00947 0.00936 -0.57002 D63 -1.84040 -0.01124 0.00000 -0.09968 -0.09632 -1.93672 D64 1.41652 -0.00912 0.00000 -0.05633 -0.05335 1.36317 D65 1.12679 0.00327 0.00000 -0.04466 -0.04442 1.08237 D66 -1.89948 0.00539 0.00000 -0.00132 -0.00145 -1.90093 D67 -0.58943 -0.00422 0.00000 0.05057 0.05098 -0.53845 D68 1.50683 -0.00037 0.00000 0.05123 0.05086 1.55769 D69 -2.74830 0.00017 0.00000 0.05420 0.05375 -2.69455 D70 2.43271 -0.00594 0.00000 0.00740 0.00888 2.44159 D71 -1.75421 -0.00209 0.00000 0.00807 0.00876 -1.74545 D72 0.27384 -0.00154 0.00000 0.01104 0.01165 0.28549 D73 -0.52735 0.00060 0.00000 0.03129 0.03028 -0.49706 D74 1.56604 0.00174 0.00000 0.03763 0.03667 1.60271 D75 -2.67288 0.00190 0.00000 0.02792 0.02719 -2.64569 D76 -2.63730 -0.00104 0.00000 0.02595 0.02574 -2.61156 D77 -0.54391 0.00009 0.00000 0.03228 0.03212 -0.51179 D78 1.50035 0.00025 0.00000 0.02257 0.02265 1.52300 D79 1.62833 -0.00118 0.00000 0.02811 0.02796 1.65629 D80 -2.56146 -0.00004 0.00000 0.03445 0.03434 -2.52712 D81 -0.51721 0.00012 0.00000 0.02474 0.02487 -0.49234 D82 1.08194 0.00424 0.00000 -0.02981 -0.03112 1.05082 D83 -1.02425 0.00192 0.00000 -0.03856 -0.03907 -1.06332 D84 -3.05772 0.00252 0.00000 -0.03570 -0.03621 -3.09393 D85 -1.01355 0.00208 0.00000 -0.03706 -0.03777 -1.05132 D86 -3.11974 -0.00024 0.00000 -0.04581 -0.04572 3.11773 D87 1.12998 0.00036 0.00000 -0.04295 -0.04286 1.08711 D88 -3.06336 0.00182 0.00000 -0.02523 -0.02625 -3.08961 D89 1.11364 -0.00050 0.00000 -0.03398 -0.03419 1.07945 D90 -0.91983 0.00010 0.00000 -0.03113 -0.03134 -0.95117 Item Value Threshold Converged? Maximum Force 0.087375 0.000450 NO RMS Force 0.013181 0.000300 NO Maximum Displacement 0.471640 0.001800 NO RMS Displacement 0.113739 0.001200 NO Predicted change in Energy=-3.024771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030808 -0.032637 0.069870 2 6 0 -0.740336 0.620754 1.138471 3 6 0 -1.603069 1.698056 0.743335 4 6 0 -0.867953 2.878851 0.129380 5 6 0 0.455961 2.423886 -0.515576 6 6 0 0.358879 0.985587 -1.053937 7 1 0 0.954126 -0.493454 0.474051 8 1 0 -0.565611 0.418929 2.175760 9 1 0 -1.536497 3.358179 -0.615903 10 1 0 0.738177 3.113731 -1.330294 11 1 0 1.296930 0.698347 -1.557890 12 1 0 -0.549969 -0.874356 -0.369916 13 1 0 -0.439201 0.945644 -1.820172 14 1 0 1.268248 2.481204 0.234466 15 1 0 -0.671640 3.647702 0.899346 16 6 0 -3.665820 2.878400 0.128565 17 6 0 -2.930872 1.697687 0.743047 18 6 0 -3.793195 0.620250 1.138066 19 6 0 -4.565246 -0.032563 0.069708 20 6 0 -4.893529 0.985496 -1.054118 21 6 0 -4.990016 2.423860 -0.515991 22 1 0 -3.861825 3.647380 0.898505 23 1 0 -3.966801 0.417433 2.175326 24 1 0 -3.984785 -0.874386 -0.370331 25 1 0 -4.095745 0.945220 -1.820650 26 1 0 -5.802075 2.481548 0.234288 27 1 0 -2.997289 3.357494 -0.616854 28 1 0 -5.272248 3.113690 -1.330717 29 1 0 -5.831829 0.698403 -1.557694 30 1 0 -5.488450 -0.493210 0.474321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470881 0.000000 3 C 2.473542 1.435626 0.000000 4 C 3.047635 2.476601 1.520399 0.000000 5 C 2.560861 2.723653 2.520177 1.541334 0.000000 6 C 1.551565 2.479522 2.754459 2.547509 1.538818 7 H 1.108255 2.134037 3.378532 3.848533 3.120641 8 H 2.234815 1.071088 2.182734 3.214078 3.508098 9 H 3.797943 3.347417 2.146618 1.110024 2.202920 10 H 3.515745 3.807326 3.433003 2.182996 1.104218 11 H 2.187923 3.380361 3.834717 3.505452 2.184292 12 H 1.113195 2.132328 2.994270 3.799601 3.451306 13 H 2.179496 2.991622 2.914152 2.778825 2.165291 14 H 2.806733 2.883212 3.019393 2.175436 1.107095 15 H 3.837494 3.037156 2.166338 1.105676 2.184311 16 C 4.705598 3.830840 2.454811 2.797867 4.196497 17 C 3.495531 2.472770 1.327802 2.455070 3.685394 18 C 4.023718 3.052859 2.472676 3.830896 4.903362 19 C 4.596055 4.024800 3.496185 4.706365 5.620429 20 C 5.152576 4.710573 3.816504 4.603338 5.565612 21 C 5.620168 4.903898 3.685661 4.197013 5.445977 22 H 5.420495 4.354509 2.987628 3.185194 4.705299 23 H 4.540527 3.395068 3.045951 4.455034 5.552264 24 H 4.126415 3.877934 3.678353 4.904196 5.533527 25 H 4.643136 4.485582 3.654342 4.237946 4.960615 26 H 6.353793 5.468209 4.301702 4.951203 6.303066 27 H 4.597168 3.957872 2.558847 2.306520 3.578661 28 H 6.323245 5.731478 4.446187 4.645949 5.826891 29 H 6.128124 5.761826 4.916955 5.678084 6.603000 30 H 5.553191 4.922053 4.468803 5.730512 6.695175 6 7 8 9 10 6 C 0.000000 7 H 2.208309 0.000000 8 H 3.406864 2.457204 0.000000 9 H 3.068146 4.714476 4.168356 0.000000 10 H 2.179275 4.039069 4.610231 2.396716 0.000000 11 H 1.102912 2.380481 4.181779 3.998794 2.489595 12 H 2.180201 1.766258 2.855397 4.352942 4.299591 13 H 1.107088 3.045624 4.032478 2.911125 2.515314 14 H 2.173432 3.000777 3.374113 3.059217 1.769050 15 H 3.458922 4.469134 3.473536 1.768554 2.691469 16 C 4.602093 5.729979 4.455480 2.306175 4.645304 17 C 3.815586 4.468407 3.046694 2.558957 4.445879 18 C 4.709359 4.921210 3.396268 3.957948 5.730932 19 C 5.152302 5.553322 4.542728 4.597883 6.323407 20 C 5.252408 6.222352 5.429915 4.134166 6.026755 21 C 5.564952 6.695052 5.553434 3.579069 5.826767 22 H 5.358313 6.365536 4.787411 2.790022 5.139294 23 H 5.427932 5.285790 3.401190 4.727084 6.457260 24 H 4.774331 5.025030 4.454883 4.895818 6.255636 25 H 4.520305 5.730326 5.358182 3.718002 5.320685 26 H 6.469527 7.386093 5.953509 4.436943 6.754441 27 H 4.132898 5.624371 4.727252 1.460792 3.810790 28 H 6.026195 7.418652 6.458293 3.811374 6.010425 29 H 6.217806 7.183154 6.461411 5.139189 7.003607 30 H 6.222032 6.442576 5.287839 5.624920 7.418730 11 12 13 14 15 11 H 0.000000 12 H 2.701058 0.000000 13 H 1.773161 2.329788 0.000000 14 H 2.528229 3.864062 3.081374 0.000000 15 H 4.314160 4.698387 3.840693 2.359226 0.000000 16 C 5.676765 4.903080 4.236059 4.951163 3.186070 17 C 4.916025 3.677335 3.652955 4.301762 2.988497 18 C 5.760526 3.876387 4.484008 5.467892 4.355061 19 C 6.127677 4.126056 4.642498 6.354198 5.421515 20 C 6.217558 4.774274 4.519896 6.470324 5.359824 21 C 6.602170 5.532955 4.959428 6.303360 4.706308 22 H 6.429886 5.746598 5.138574 5.302694 3.190185 23 H 6.459310 4.452159 5.356022 5.952464 4.787572 24 H 5.637402 3.434816 4.240957 6.262597 5.747894 25 H 5.404714 4.241228 3.656544 5.946021 5.140650 26 H 7.535754 6.261931 5.944764 7.070323 5.303167 27 H 5.137794 4.894784 3.716020 4.437052 2.791366 28 H 7.002827 6.255203 5.319618 6.754844 5.140422 29 H 7.128760 5.637592 5.404670 7.536665 6.431404 30 H 7.182693 5.024601 5.729740 7.386315 6.366275 16 17 18 19 20 16 C 0.000000 17 C 1.520467 0.000000 18 C 2.476803 1.435448 0.000000 19 C 3.047317 2.473527 1.470924 0.000000 20 C 2.547370 2.754822 2.479881 1.551515 0.000000 21 C 1.541283 2.520432 2.724204 2.560759 1.538760 22 H 1.105692 2.166136 3.037370 3.837146 3.458725 23 H 3.214992 2.182573 1.071066 2.234784 3.407466 24 H 3.799216 2.994312 2.132113 1.113210 2.180033 25 H 2.778751 2.914735 2.991846 2.179437 1.107092 26 H 2.175374 3.019451 2.883894 2.806704 2.173389 27 H 1.110007 2.146788 3.347493 3.797677 3.068111 28 H 2.182997 3.433308 3.807850 3.515672 2.179254 29 H 3.505346 3.835040 3.380718 2.187917 1.102913 30 H 3.848283 3.378380 2.134067 1.108248 2.208309 21 22 23 24 25 21 C 0.000000 22 H 2.184174 0.000000 23 H 3.509402 3.474745 0.000000 24 H 3.451106 4.698025 2.854731 0.000000 25 H 2.165233 3.840598 4.032742 2.329529 0.000000 26 H 1.107107 2.359008 3.375860 3.863988 3.081337 27 H 2.202909 1.768550 4.168954 4.352555 2.911150 28 H 1.104219 2.691383 4.611543 4.299379 2.515245 29 H 2.184261 4.313965 4.182428 2.700939 1.773148 30 H 3.120649 4.468817 2.457255 1.766279 3.045587 26 27 28 29 30 26 H 0.000000 27 H 3.059175 0.000000 28 H 1.769056 2.396764 0.000000 29 H 2.528179 3.998820 2.489631 0.000000 30 H 3.000860 4.714284 4.039138 2.380533 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297741 -1.452187 0.241147 2 6 0 -1.526777 -1.017573 -0.933680 3 6 0 -0.664070 0.115819 -0.754288 4 6 0 -1.399193 1.392965 -0.379982 5 6 0 -2.722994 1.071147 0.340915 6 6 0 -2.625743 -0.236004 1.147054 7 1 0 -3.221076 -1.982464 -0.066242 8 1 0 -1.701617 -1.416049 -1.912392 9 1 0 -0.730590 2.007308 0.258536 10 1 0 -3.005157 1.905413 1.007009 11 1 0 -3.563711 -0.420488 1.697143 12 1 0 -1.716849 -2.193029 0.835218 13 1 0 -1.827564 -0.127090 1.906456 14 1 0 -3.535380 0.982409 -0.405955 15 1 0 -1.595657 1.998527 -1.283983 16 6 0 1.398674 1.392807 -0.379478 17 6 0 0.663732 0.115573 -0.754116 18 6 0 1.526082 -1.017850 -0.933602 19 6 0 2.298314 -1.451874 0.240663 20 6 0 2.626665 -0.235820 1.146532 21 6 0 2.722983 1.071449 0.340583 22 1 0 1.594528 1.998518 -1.283531 23 1 0 1.699573 -1.417278 -1.912142 24 1 0 1.717967 -2.192823 0.835161 25 1 0 1.828980 -0.127248 1.906507 26 1 0 3.534944 0.983102 -0.406812 27 1 0 0.730202 2.006886 0.259401 28 1 0 3.005268 1.905728 1.006611 29 1 0 3.565049 -0.420147 1.695965 30 1 0 3.221500 -1.981984 -0.067434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6839511 0.6319330 0.5633957 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 412.5628392091 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999577 -0.029092 -0.000060 -0.000021 Ang= -3.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.156274266939 A.U. after 29 cycles NFock= 28 Conv=0.75D-08 -V/T= 1.0036 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 0.004371315 0.000817246 -0.002325130 2 6 -0.018995061 -0.021667448 0.009148181 3 6 0.005454017 0.021614568 -0.008501029 4 6 0.015486091 -0.002331602 0.006346204 5 6 -0.000482576 -0.000329144 0.000255997 6 6 -0.000002776 -0.000947805 0.000033699 7 1 0.000482055 0.000620154 -0.001012420 8 1 0.003333124 0.000318159 0.001362860 9 1 0.004663646 0.002998914 -0.005498896 10 1 -0.000276051 0.000009713 -0.000038687 11 1 0.000188503 0.000210997 0.000275457 12 1 -0.000811115 -0.000688255 0.000524777 13 1 0.000237468 -0.000378835 -0.000362016 14 1 0.000083389 -0.000165104 -0.000126615 15 1 0.000242367 0.000006039 0.000150651 16 6 -0.015475922 -0.002403319 0.006130259 17 6 -0.005598071 0.021383087 -0.008712125 18 6 0.019144368 -0.021486374 0.009081776 19 6 -0.004586779 0.000973407 -0.002308536 20 6 0.000010361 -0.000970643 0.000021226 21 6 0.000468905 -0.000315917 0.000273219 22 1 -0.000221547 -0.000013175 0.000162474 23 1 -0.003132110 0.000125789 0.001361016 24 1 0.000826215 -0.000684080 0.000563237 25 1 -0.000239176 -0.000378161 -0.000366609 26 1 -0.000085029 -0.000166288 -0.000128799 27 1 -0.004672928 0.003006960 -0.005513164 28 1 0.000275306 0.000010416 -0.000038405 29 1 -0.000188830 0.000212286 0.000272965 30 1 -0.000499159 0.000618415 -0.001031566 ------------------------------------------------------------------- Cartesian Forces: Max 0.021667448 RMS 0.006443294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059846740 RMS 0.009070096 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06902 -0.00668 0.00060 0.00151 0.00190 Eigenvalues --- 0.00245 0.00448 0.00566 0.01577 0.02128 Eigenvalues --- 0.02515 0.02752 0.03051 0.03051 0.03094 Eigenvalues --- 0.03154 0.03158 0.03275 0.03315 0.03334 Eigenvalues --- 0.03421 0.03586 0.03925 0.04031 0.04334 Eigenvalues --- 0.04559 0.05172 0.05831 0.06005 0.06632 Eigenvalues --- 0.06676 0.06839 0.06877 0.06939 0.07317 Eigenvalues --- 0.07372 0.07447 0.07519 0.08081 0.08156 Eigenvalues --- 0.08482 0.09090 0.09502 0.09570 0.09856 Eigenvalues --- 0.10019 0.11798 0.12969 0.14646 0.15707 Eigenvalues --- 0.16510 0.16921 0.24010 0.24156 0.24495 Eigenvalues --- 0.24548 0.25089 0.25248 0.25402 0.25409 Eigenvalues --- 0.25432 0.25433 0.25455 0.25463 0.25885 Eigenvalues --- 0.26103 0.26935 0.27098 0.27457 0.27512 Eigenvalues --- 0.29265 0.31549 0.32379 0.34581 0.34672 Eigenvalues --- 0.34807 0.35585 0.36508 0.38390 0.41324 Eigenvalues --- 0.41684 0.46658 0.47632 0.76423 Eigenvectors required to have negative eigenvalues: D29 D26 D63 D17 D48 1 0.28351 -0.28339 -0.23165 0.23042 0.22274 D50 D23 D25 D52 D24 1 0.22218 -0.22217 -0.22190 0.21713 -0.21691 RFO step: Lambda0=1.880771723D-02 Lambda=-4.88292263D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.10452563 RMS(Int)= 0.00500543 Iteration 2 RMS(Cart)= 0.00780510 RMS(Int)= 0.00096703 Iteration 3 RMS(Cart)= 0.00004854 RMS(Int)= 0.00096675 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00096675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77956 0.00283 0.00000 0.00563 0.00647 2.78603 R2 2.93203 -0.00044 0.00000 0.00312 0.00270 2.93473 R3 2.09430 -0.00023 0.00000 0.00066 0.00066 2.09496 R4 2.10363 0.00074 0.00000 -0.00239 -0.00239 2.10124 R5 2.71294 0.01031 0.00000 0.01368 0.01468 2.72762 R6 2.02406 0.00180 0.00000 -0.00156 -0.00156 2.02251 R7 2.87314 0.00881 0.00000 -0.04256 -0.04205 2.83109 R8 2.50918 0.01397 0.00000 -0.00549 -0.00549 2.50369 R9 2.91270 0.00103 0.00000 -0.00280 -0.00360 2.90910 R10 2.09764 0.00218 0.00000 0.01482 0.01482 2.11246 R11 2.08942 0.00015 0.00000 -0.00045 -0.00045 2.08897 R12 2.90795 0.00170 0.00000 0.00434 0.00333 2.91128 R13 2.08667 -0.00004 0.00000 0.00211 0.00211 2.08878 R14 2.09211 -0.00003 0.00000 -0.00199 -0.00199 2.09012 R15 2.08420 -0.00002 0.00000 0.00282 0.00282 2.08703 R16 2.09209 0.00009 0.00000 0.00056 0.00056 2.09265 R17 2.87327 0.00887 0.00000 -0.04150 -0.04110 2.83217 R18 2.91260 0.00102 0.00000 -0.00372 -0.00450 2.90810 R19 2.08946 0.00014 0.00000 -0.00014 -0.00014 2.08932 R20 2.09761 0.00219 0.00000 0.01463 0.01463 2.11224 R21 2.71260 0.01015 0.00000 0.01068 0.01153 2.72414 R22 2.77964 0.00290 0.00000 0.00625 0.00713 2.78677 R23 2.02402 0.00180 0.00000 -0.00165 -0.00165 2.02237 R24 2.93194 -0.00046 0.00000 0.00211 0.00184 2.93378 R25 2.10366 0.00073 0.00000 -0.00201 -0.00201 2.10165 R26 2.09428 -0.00022 0.00000 0.00057 0.00057 2.09485 R27 2.90784 0.00164 0.00000 0.00335 0.00237 2.91020 R28 2.09210 0.00010 0.00000 0.00067 0.00067 2.09277 R29 2.08420 -0.00002 0.00000 0.00288 0.00288 2.08708 R30 2.09213 -0.00003 0.00000 -0.00180 -0.00180 2.09033 R31 2.08667 -0.00004 0.00000 0.00215 0.00215 2.08882 A1 1.92362 0.00067 0.00000 0.01253 0.01205 1.93567 A2 1.93536 0.00028 0.00000 -0.00192 -0.00115 1.93421 A3 1.92770 -0.00054 0.00000 -0.00011 -0.00058 1.92713 A4 1.93999 -0.00202 0.00000 -0.00625 -0.00597 1.93402 A5 1.89693 0.00138 0.00000 -0.00445 -0.00449 1.89244 A6 1.83832 0.00021 0.00000 -0.00059 -0.00068 1.83763 A7 2.03582 -0.00054 0.00000 -0.03478 -0.03613 1.99969 A8 2.13454 -0.00187 0.00000 0.00481 0.00462 2.13915 A9 2.10131 0.00204 0.00000 0.01968 0.01894 2.12025 A10 1.98600 -0.00209 0.00000 0.11083 0.11124 2.09724 A11 2.21529 -0.05767 0.00000 -0.13867 -0.13953 2.07576 A12 2.07559 0.05983 0.00000 0.03225 0.03195 2.10754 A13 1.93374 -0.00191 0.00000 -0.03598 -0.03659 1.89715 A14 1.89155 0.00577 0.00000 -0.02358 -0.02287 1.86868 A15 1.92270 0.00015 0.00000 0.01276 0.01315 1.93586 A16 1.94318 -0.00548 0.00000 0.04007 0.04062 1.98380 A17 1.92212 0.00129 0.00000 0.00899 0.00814 1.93026 A18 1.84857 0.00036 0.00000 -0.00073 -0.00124 1.84733 A19 1.94776 0.00277 0.00000 0.01932 0.01889 1.96665 A20 1.92182 -0.00206 0.00000 -0.00236 -0.00138 1.92044 A21 1.90863 0.00043 0.00000 -0.00413 -0.00485 1.90378 A22 1.91976 -0.00031 0.00000 -0.01995 -0.01981 1.89995 A23 1.90890 -0.00145 0.00000 0.00337 0.00345 1.91236 A24 1.85459 0.00050 0.00000 0.00298 0.00290 1.85749 A25 1.95339 0.00006 0.00000 0.04620 0.04464 1.99803 A26 1.91759 -0.00105 0.00000 -0.01251 -0.01112 1.90647 A27 1.90202 0.00101 0.00000 -0.00938 -0.00987 1.89215 A28 1.92797 0.00012 0.00000 -0.02009 -0.02017 1.90780 A29 1.89794 -0.00008 0.00000 -0.00577 -0.00487 1.89307 A30 1.86239 -0.00004 0.00000 -0.00054 -0.00099 1.86141 A31 1.93402 -0.00185 0.00000 -0.03310 -0.03393 1.90009 A32 1.92233 0.00010 0.00000 0.00938 0.00998 1.93231 A33 1.89172 0.00577 0.00000 -0.02255 -0.02198 1.86974 A34 1.92198 0.00125 0.00000 0.00767 0.00664 1.92862 A35 1.94325 -0.00547 0.00000 0.04071 0.04160 1.98484 A36 1.84857 0.00037 0.00000 -0.00075 -0.00129 1.84728 A37 2.07515 0.05985 0.00000 0.02912 0.02881 2.10396 A38 2.21540 -0.05769 0.00000 -0.13801 -0.13888 2.07652 A39 1.98636 -0.00208 0.00000 0.11375 0.11399 2.10036 A40 2.03595 -0.00053 0.00000 -0.03292 -0.03470 2.00125 A41 2.10134 0.00204 0.00000 0.01970 0.01937 2.12072 A42 2.13445 -0.00189 0.00000 0.00377 0.00397 2.13841 A43 1.92404 0.00074 0.00000 0.01627 0.01562 1.93966 A44 1.92734 -0.00059 0.00000 -0.00371 -0.00418 1.92316 A45 1.93535 0.00029 0.00000 -0.00161 -0.00075 1.93461 A46 1.89675 0.00135 0.00000 -0.00590 -0.00582 1.89092 A47 1.94006 -0.00202 0.00000 -0.00564 -0.00539 1.93468 A48 1.83834 0.00022 0.00000 -0.00050 -0.00062 1.83772 A49 1.95337 0.00004 0.00000 0.04592 0.04405 1.99742 A50 1.90200 0.00100 0.00000 -0.00949 -0.00985 1.89214 A51 1.91764 -0.00102 0.00000 -0.01209 -0.01063 1.90701 A52 1.89793 -0.00007 0.00000 -0.00582 -0.00476 1.89317 A53 1.92799 0.00012 0.00000 -0.01984 -0.01989 1.90810 A54 1.86237 -0.00005 0.00000 -0.00079 -0.00128 1.86109 A55 1.94770 0.00276 0.00000 0.01878 0.01851 1.96621 A56 1.90859 0.00041 0.00000 -0.00435 -0.00509 1.90351 A57 1.92188 -0.00203 0.00000 -0.00183 -0.00094 1.92094 A58 1.90890 -0.00144 0.00000 0.00343 0.00329 1.91219 A59 1.91980 -0.00031 0.00000 -0.01960 -0.01934 1.90046 A60 1.85458 0.00049 0.00000 0.00284 0.00279 1.85737 D1 0.53931 0.00052 0.00000 -0.06650 -0.06647 0.47284 D2 -2.44023 0.00294 0.00000 0.00368 0.00264 -2.43758 D3 2.69502 -0.00139 0.00000 -0.06701 -0.06642 2.62860 D4 -0.28452 0.00102 0.00000 0.00317 0.00270 -0.28182 D5 -1.55702 -0.00129 0.00000 -0.06897 -0.06830 -1.62532 D6 1.74662 0.00113 0.00000 0.00122 0.00081 1.74744 D7 0.49685 -0.00037 0.00000 -0.03543 -0.03422 0.46263 D8 2.64542 -0.00093 0.00000 -0.03809 -0.03725 2.60817 D9 -1.60297 -0.00098 0.00000 -0.05122 -0.05012 -1.65308 D10 -1.65616 0.00020 0.00000 -0.03748 -0.03708 -1.69324 D11 0.49241 -0.00035 0.00000 -0.04014 -0.04010 0.45231 D12 2.52721 -0.00041 0.00000 -0.05327 -0.05297 2.47424 D13 2.61165 0.00026 0.00000 -0.03065 -0.03034 2.58131 D14 -1.52296 -0.00029 0.00000 -0.03331 -0.03337 -1.55633 D15 0.51183 -0.00035 0.00000 -0.04644 -0.04624 0.46560 D16 -1.08378 0.00024 0.00000 0.06549 0.06521 -1.01857 D17 1.93508 0.00576 0.00000 0.11299 0.11047 2.04555 D18 1.89903 -0.00250 0.00000 -0.00461 -0.00442 1.89462 D19 -1.36529 0.00301 0.00000 0.04289 0.04084 -1.32444 D20 0.46207 -0.00052 0.00000 -0.01028 -0.01029 0.45178 D21 2.59889 -0.00474 0.00000 0.00114 0.00266 2.60155 D22 -1.66922 -0.00097 0.00000 -0.00613 -0.00477 -1.67399 D23 -2.56748 0.00305 0.00000 -0.03988 -0.04343 -2.61091 D24 -0.43066 -0.00117 0.00000 -0.02846 -0.03049 -0.46115 D25 1.58442 0.00260 0.00000 -0.03572 -0.03792 1.54650 D26 -3.01323 -0.00140 0.00000 -0.05481 -0.05124 -3.06447 D27 0.00031 -0.00001 0.00000 0.00377 0.00351 0.00382 D28 0.00002 -0.00002 0.00000 -0.00111 -0.00084 -0.00082 D29 3.01357 0.00138 0.00000 0.05747 0.05390 3.06747 D30 0.53937 0.00055 0.00000 -0.02811 -0.02834 0.51103 D31 2.67656 0.00061 0.00000 -0.04196 -0.04169 2.63487 D32 -1.57500 0.00028 0.00000 -0.04212 -0.04179 -1.61679 D33 -1.56709 -0.00177 0.00000 -0.00077 -0.00088 -1.56797 D34 0.57010 -0.00170 0.00000 -0.01462 -0.01423 0.55587 D35 2.60172 -0.00204 0.00000 -0.01477 -0.01433 2.58739 D36 2.67100 0.00034 0.00000 -0.03005 -0.03078 2.64022 D37 -1.47500 0.00040 0.00000 -0.04390 -0.04414 -1.51913 D38 0.55662 0.00007 0.00000 -0.04406 -0.04423 0.51239 D39 -1.05104 -0.00238 0.00000 0.05433 0.05575 -0.99529 D40 3.08946 -0.00117 0.00000 0.05240 0.05361 -3.14012 D41 1.05115 -0.00114 0.00000 0.06788 0.06876 1.11991 D42 3.09377 -0.00144 0.00000 0.05811 0.05872 -3.13069 D43 0.95108 -0.00022 0.00000 0.05618 0.05658 1.00766 D44 -1.08722 -0.00020 0.00000 0.07167 0.07173 -1.01549 D45 1.06317 -0.00103 0.00000 0.06398 0.06451 1.12768 D46 -1.07951 0.00019 0.00000 0.06205 0.06236 -1.01715 D47 -3.11782 0.00022 0.00000 0.07753 0.07752 -3.04030 D48 2.56854 -0.00296 0.00000 0.05200 0.05586 2.62440 D49 -0.46125 0.00058 0.00000 0.01820 0.01836 -0.44289 D50 -1.58360 -0.00255 0.00000 0.04583 0.04824 -1.53536 D51 1.66979 0.00099 0.00000 0.01203 0.01075 1.68053 D52 0.43136 0.00120 0.00000 0.03730 0.03963 0.47099 D53 -2.59843 0.00475 0.00000 0.00350 0.00214 -2.59630 D54 -0.53968 -0.00058 0.00000 0.02542 0.02597 -0.51370 D55 1.57464 -0.00032 0.00000 0.03899 0.03880 1.61344 D56 -2.67692 -0.00065 0.00000 0.03883 0.03868 -2.63825 D57 -2.67092 -0.00032 0.00000 0.03058 0.03155 -2.63937 D58 -0.55660 -0.00006 0.00000 0.04414 0.04438 -0.51223 D59 1.47502 -0.00039 0.00000 0.04399 0.04425 1.51928 D60 1.56723 0.00179 0.00000 0.00177 0.00212 1.56934 D61 -2.60165 0.00205 0.00000 0.01533 0.01494 -2.58670 D62 -0.57002 0.00172 0.00000 0.01518 0.01482 -0.55520 D63 -1.93672 -0.00592 0.00000 -0.13100 -0.12830 -2.06502 D64 1.36317 -0.00318 0.00000 -0.06630 -0.06414 1.29903 D65 1.08237 -0.00040 0.00000 -0.07918 -0.07894 1.00343 D66 -1.90093 0.00234 0.00000 -0.01448 -0.01479 -1.91571 D67 -0.53845 -0.00045 0.00000 0.07516 0.07503 -0.46342 D68 1.55769 0.00133 0.00000 0.07591 0.07514 1.63283 D69 -2.69455 0.00141 0.00000 0.07206 0.07140 -2.62315 D70 2.44159 -0.00285 0.00000 0.01060 0.01161 2.45320 D71 -1.74545 -0.00108 0.00000 0.01136 0.01172 -1.73374 D72 0.28549 -0.00100 0.00000 0.00750 0.00797 0.29347 D73 -0.49706 0.00034 0.00000 0.03267 0.03133 -0.46573 D74 1.60271 0.00094 0.00000 0.04815 0.04698 1.64969 D75 -2.64569 0.00089 0.00000 0.03490 0.03403 -2.61166 D76 -2.61156 -0.00025 0.00000 0.03094 0.03056 -2.58100 D77 -0.51179 0.00036 0.00000 0.04642 0.04621 -0.46557 D78 1.52300 0.00030 0.00000 0.03317 0.03327 1.55626 D79 1.65629 -0.00018 0.00000 0.03817 0.03766 1.69396 D80 -2.52712 0.00042 0.00000 0.05366 0.05332 -2.47380 D81 -0.49234 0.00037 0.00000 0.04040 0.04037 -0.45197 D82 1.05082 0.00234 0.00000 -0.05615 -0.05755 0.99326 D83 -1.06332 0.00100 0.00000 -0.06519 -0.06564 -1.12895 D84 -3.09393 0.00142 0.00000 -0.05939 -0.05988 3.12937 D85 -1.05132 0.00112 0.00000 -0.06936 -0.07027 -1.12159 D86 3.11773 -0.00022 0.00000 -0.07840 -0.07835 3.03938 D87 1.08711 0.00019 0.00000 -0.07260 -0.07260 1.01452 D88 -3.08961 0.00114 0.00000 -0.05369 -0.05498 3.13860 D89 1.07945 -0.00019 0.00000 -0.06274 -0.06307 1.01638 D90 -0.95117 0.00022 0.00000 -0.05693 -0.05731 -1.00848 Item Value Threshold Converged? Maximum Force 0.059847 0.000450 NO RMS Force 0.009070 0.000300 NO Maximum Displacement 0.533602 0.001800 NO RMS Displacement 0.107723 0.001200 NO Predicted change in Energy=-1.798460D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065013 -0.054915 0.067774 2 6 0 -0.903419 0.591641 1.093744 3 6 0 -1.603607 1.770034 0.641516 4 6 0 -0.839072 2.935995 0.093372 5 6 0 0.497499 2.426279 -0.475492 6 6 0 0.409628 0.977206 -0.991106 7 1 0 0.800422 -0.568746 0.532535 8 1 0 -0.830671 0.349356 2.133681 9 1 0 -1.492579 3.427846 -0.668621 10 1 0 0.831137 3.079988 -1.301998 11 1 0 1.394821 0.668880 -1.383590 12 1 0 -0.636162 -0.854724 -0.452308 13 1 0 -0.294589 0.950972 -1.845324 14 1 0 1.273735 2.493758 0.309514 15 1 0 -0.663721 3.696250 0.876476 16 6 0 -3.691756 2.931030 0.083219 17 6 0 -2.928491 1.766164 0.636997 18 6 0 -3.624940 0.587416 1.088201 19 6 0 -4.473833 -0.054362 0.067303 20 6 0 -4.950018 0.975261 -0.992580 21 6 0 -5.031378 2.425432 -0.480697 22 1 0 -3.863854 3.693238 0.865405 23 1 0 -3.684431 0.336111 2.126765 24 1 0 -3.906986 -0.856654 -0.454116 25 1 0 -4.249329 0.944494 -1.849621 26 1 0 -5.804998 2.497402 0.306649 27 1 0 -3.038137 3.419770 -0.680509 28 1 0 -5.365389 3.078552 -1.307549 29 1 0 -5.937584 0.668625 -1.380486 30 1 0 -5.338154 -0.565170 0.537309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474305 0.000000 3 C 2.454973 1.443392 0.000000 4 C 3.089557 2.549682 1.498146 0.000000 5 C 2.601516 2.791230 2.468403 1.539428 0.000000 6 C 1.552992 2.493862 2.710561 2.563629 1.540581 7 H 1.108604 2.136476 3.355760 3.894100 3.174596 8 H 2.240009 1.070264 2.200525 3.294485 3.589628 9 H 3.835342 3.390737 2.115923 1.117865 2.236257 10 H 3.536520 3.865246 3.379527 2.181144 1.105333 11 H 2.182075 3.380096 3.782084 3.508775 2.172160 12 H 1.111931 2.133934 3.003623 3.835164 3.471412 13 H 2.173582 3.022898 2.927245 2.827599 2.163417 14 H 2.889017 2.995507 2.985481 2.169388 1.106043 15 H 3.883773 3.121419 2.156132 1.105436 2.188396 16 C 4.697805 3.777396 2.453563 2.852706 4.256381 17 C 3.440908 2.385170 1.324897 2.455545 3.662074 18 C 3.758582 2.721530 2.384093 3.777111 4.777139 19 C 4.408820 3.770777 3.449107 4.706846 5.582324 20 C 5.103812 4.568903 3.807939 4.682269 5.661120 21 C 5.578326 4.783481 3.665859 4.262118 5.528879 22 H 5.395930 4.293742 2.976165 3.212283 4.735461 23 H 4.182408 2.977660 2.931199 4.357769 5.350615 24 H 3.959281 3.676254 3.661345 4.908769 5.493413 25 H 4.709961 4.470237 3.726544 4.401267 5.159098 26 H 6.286399 5.317604 4.277018 4.989816 6.351241 27 H 4.633879 3.962740 2.554850 2.380927 3.678284 28 H 6.309050 5.644476 4.434194 4.740300 5.957451 29 H 6.091638 5.609862 4.907642 5.771312 6.731913 30 H 5.318538 4.616786 4.405778 5.718127 6.635464 6 7 8 9 10 6 C 0.000000 7 H 2.205486 0.000000 8 H 3.420063 2.463137 0.000000 9 H 3.118978 4.761657 4.215225 0.000000 10 H 2.167029 4.084080 4.692744 2.433481 0.000000 11 H 1.104407 2.357236 4.174458 4.057111 2.477466 12 H 2.177142 1.765070 2.859192 4.372716 4.284494 13 H 1.107384 3.027012 4.059779 2.992443 2.468840 14 H 2.176745 3.106878 3.514907 3.079247 1.771025 15 H 3.468881 4.522412 3.579126 1.773802 2.712956 16 C 4.668291 5.712265 4.365231 2.376650 4.732608 17 C 3.796868 4.400853 2.940792 2.554930 4.429519 18 C 4.555567 4.607527 2.992932 3.962503 5.637605 19 C 5.102210 5.319661 4.207794 4.642761 6.312039 20 C 5.359647 6.146340 5.209058 4.251353 6.160144 21 C 5.653531 6.633372 5.365725 3.682831 5.955842 22 H 5.393154 6.326989 4.689379 2.836656 5.207366 23 H 5.185888 4.845022 2.853799 4.709270 6.298860 24 H 4.720651 4.818304 4.197007 4.922632 6.218188 25 H 4.737510 5.784855 5.282813 3.893773 5.538173 26 H 6.528149 7.285867 5.718048 4.518167 6.853134 27 H 4.236705 5.666946 4.713811 1.545624 3.933571 28 H 6.153585 7.396345 6.313022 3.940671 6.196529 29 H 6.366626 7.112767 6.207404 5.279973 7.185848 30 H 6.144263 6.138579 4.868487 5.673349 7.397998 11 12 13 14 15 11 H 0.000000 12 H 2.704356 0.000000 13 H 1.773945 2.306014 0.000000 14 H 2.492276 3.929428 3.079473 0.000000 15 H 4.302379 4.741075 3.883427 2.349717 0.000000 16 C 5.756918 4.894423 4.379572 4.989841 3.222393 17 C 4.896716 3.648344 3.709972 4.277305 2.985258 18 C 5.595925 3.658651 4.452974 5.313897 4.298662 19 C 6.088453 3.954528 4.704776 6.291749 5.407292 20 C 6.364255 4.717001 4.732947 6.537307 5.410129 21 C 6.722850 5.484355 5.145231 6.354805 4.746928 22 H 6.469805 5.730473 5.254306 5.304959 3.200154 23 H 6.183213 4.166732 5.258001 5.704494 4.688118 24 H 5.594669 3.270825 4.272280 6.216772 5.746145 25 H 5.670060 4.271376 3.954748 6.129137 5.278291 26 H 7.618253 6.207224 6.114494 7.078734 5.309866 27 H 5.264298 4.908448 3.870247 4.519943 2.852805 28 H 7.177237 6.210289 5.525288 6.858195 5.220843 29 H 7.332405 5.593494 5.669143 7.628258 6.486449 30 H 7.109549 4.813722 5.780413 7.288759 6.334435 16 17 18 19 20 16 C 0.000000 17 C 1.498718 0.000000 18 C 2.550878 1.441552 0.000000 19 C 3.086173 2.454985 1.474697 0.000000 20 C 2.562343 2.714337 2.497179 1.552491 0.000000 21 C 1.538902 2.471034 2.796035 2.600104 1.540013 22 H 1.105619 2.154226 3.122955 3.879890 3.466880 23 H 3.302989 2.199069 1.070191 2.239868 3.426447 24 H 3.831658 3.004522 2.131579 1.112145 2.175724 25 H 2.827205 2.933092 3.024593 2.173181 1.107444 26 H 2.168812 2.986324 3.001919 2.888042 2.176212 27 H 1.117750 2.117134 3.390413 3.832759 3.119023 28 H 2.181066 3.382617 3.869695 3.535568 2.166927 29 H 3.507799 3.785429 3.383686 2.182056 1.104437 30 H 3.891046 3.354331 2.137063 1.108549 2.205478 21 22 23 24 25 21 C 0.000000 22 H 2.186878 0.000000 23 H 3.602553 3.590755 0.000000 24 H 3.469445 4.737564 2.851870 0.000000 25 H 2.163037 3.882725 4.062129 2.304076 0.000000 26 H 1.106156 2.347397 3.532818 3.928219 3.079144 27 H 2.236435 1.773822 4.219886 4.369663 2.993460 28 H 1.105357 2.711858 4.705435 4.282655 2.468529 29 H 2.171912 4.300310 4.181874 2.703325 1.773808 30 H 3.173979 4.518323 2.464443 1.765256 3.026889 26 27 28 29 30 26 H 0.000000 27 H 3.079085 0.000000 28 H 1.771052 2.434278 0.000000 29 H 2.491672 4.057778 2.477999 0.000000 30 H 3.106524 4.759507 4.084232 2.357859 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200724 -1.489558 0.204632 2 6 0 -1.364304 -1.024867 -0.916991 3 6 0 -0.664572 0.213409 -0.671170 4 6 0 -1.429418 1.454645 -0.326519 5 6 0 -2.764749 1.047357 0.322207 6 6 0 -2.674860 -0.293853 1.074845 7 1 0 -3.066324 -2.075030 -0.165451 8 1 0 -1.438248 -1.439232 -1.901012 9 1 0 -0.775321 2.068475 0.340559 10 1 0 -3.097856 1.830953 1.027032 11 1 0 -3.659237 -0.532175 1.515208 12 1 0 -1.628142 -2.189741 0.851379 13 1 0 -1.969457 -0.175079 1.920184 14 1 0 -3.542115 0.980868 -0.461766 15 1 0 -1.606527 2.071717 -1.226432 16 6 0 1.423280 1.453364 -0.319941 17 6 0 0.660320 0.211240 -0.668044 18 6 0 1.357225 -1.026285 -0.914885 19 6 0 2.208090 -1.485998 0.198409 20 6 0 2.684783 -0.291955 1.068611 21 6 0 2.764127 1.051080 0.319210 22 1 0 1.593621 2.072746 -1.219798 23 1 0 1.415530 -1.449221 -1.896228 24 1 0 1.642682 -2.189161 0.848595 25 1 0 1.985290 -0.178107 1.919598 26 1 0 3.536609 0.989655 -0.470145 27 1 0 0.770258 2.063550 0.351327 28 1 0 3.098671 1.834599 1.023477 29 1 0 3.673154 -0.528070 1.501225 30 1 0 3.072234 -2.068225 -0.179941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6917535 0.6466388 0.5625262 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 413.2858955807 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.014172 -0.000528 -0.000275 Ang= -1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137848634459 A.U. after 23 cycles NFock= 22 Conv=0.64D-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 0.003964738 -0.000329831 -0.001641692 2 6 -0.023931525 -0.017844298 0.002388974 3 6 0.007465920 0.019900827 0.003355606 4 6 0.013869046 -0.003798663 0.002157889 5 6 0.000269963 0.001017314 -0.001635459 6 6 0.000129877 -0.001660613 -0.000844424 7 1 0.000313855 0.000765962 -0.000586759 8 1 0.003417808 0.000985753 0.001338561 9 1 0.008152042 0.002183446 -0.003980454 10 1 0.000134983 0.000596990 0.000420952 11 1 -0.000073047 -0.000212198 -0.000063485 12 1 -0.000674427 -0.000951381 0.000274135 13 1 0.000088456 -0.000047392 -0.000255630 14 1 0.000239815 -0.000641506 0.000165195 15 1 0.000646034 0.000373354 -0.000107906 16 6 -0.013923747 -0.004096584 0.001512518 17 6 -0.007532805 0.019410903 0.002219443 18 6 0.023836098 -0.017209163 0.001874748 19 6 -0.004631400 -0.000071511 -0.001386124 20 6 -0.000018720 -0.001743945 -0.000833014 21 6 -0.000343181 0.001083379 -0.001553072 22 1 -0.000545664 0.000401130 -0.000083497 23 1 -0.002576267 0.000300011 0.001328550 24 1 0.000698215 -0.001039053 0.000387628 25 1 -0.000091469 -0.000042163 -0.000274817 26 1 -0.000263090 -0.000624190 0.000144057 27 1 -0.008158456 0.002135417 -0.004034451 28 1 -0.000128624 0.000598481 0.000417143 29 1 0.000069974 -0.000234727 -0.000052537 30 1 -0.000404403 0.000794252 -0.000652078 ------------------------------------------------------------------- Cartesian Forces: Max 0.023931525 RMS 0.006104048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065820295 RMS 0.009863402 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 --- -0.06039 0.00061 0.00118 0.00190 0.00245 Eigenvalues --- 0.00340 0.00543 0.00816 0.01580 0.02048 Eigenvalues --- 0.02518 0.02648 0.03051 0.03051 0.03096 Eigenvalues --- 0.03154 0.03155 0.03271 0.03317 0.03334 Eigenvalues --- 0.03421 0.03524 0.03899 0.04031 0.04261 Eigenvalues --- 0.04557 0.05040 0.05832 0.05978 0.06631 Eigenvalues --- 0.06675 0.06838 0.06877 0.06954 0.07306 Eigenvalues --- 0.07370 0.07444 0.07522 0.08163 0.08200 Eigenvalues --- 0.08487 0.09184 0.09506 0.09568 0.09857 Eigenvalues --- 0.09980 0.11750 0.13010 0.14647 0.15684 Eigenvalues --- 0.16475 0.16924 0.23859 0.24143 0.24493 Eigenvalues --- 0.24548 0.25076 0.25248 0.25402 0.25412 Eigenvalues --- 0.25432 0.25435 0.25455 0.25470 0.25820 Eigenvalues --- 0.26099 0.26926 0.27100 0.27453 0.27512 Eigenvalues --- 0.28170 0.31544 0.32071 0.34576 0.34668 Eigenvalues --- 0.34805 0.35236 0.36516 0.38390 0.41066 Eigenvalues --- 0.41300 0.46647 0.47628 0.76103 Eigenvectors required to have negative eigenvalues: A11 A38 D26 D29 D24 1 0.34122 0.34017 -0.24791 0.24341 -0.21490 D25 D23 D52 D50 A12 1 -0.20857 -0.20274 0.19753 0.18919 -0.18710 RFO step: Lambda0=4.455552797D-02 Lambda=-4.70410637D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18130764 RMS(Int)= 0.01340629 Iteration 2 RMS(Cart)= 0.02997046 RMS(Int)= 0.00243658 Iteration 3 RMS(Cart)= 0.00061952 RMS(Int)= 0.00242015 Iteration 4 RMS(Cart)= 0.00000339 RMS(Int)= 0.00242015 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00242015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78603 0.00343 0.00000 0.00591 0.00693 2.79296 R2 2.93473 0.00009 0.00000 0.01138 0.01045 2.94518 R3 2.09496 -0.00036 0.00000 -0.00229 -0.00229 2.09267 R4 2.10124 0.00090 0.00000 -0.00830 -0.00830 2.09295 R5 2.72762 0.00631 0.00000 0.00225 0.00329 2.73090 R6 2.02251 0.00131 0.00000 0.00142 0.00142 2.02393 R7 2.83109 0.01168 0.00000 -0.00452 -0.00312 2.82796 R8 2.50369 0.01402 0.00000 -0.02382 -0.02382 2.47987 R9 2.90910 0.00201 0.00000 0.01736 0.01688 2.92597 R10 2.11246 -0.00109 0.00000 -0.01935 -0.01935 2.09311 R11 2.08897 0.00028 0.00000 -0.00039 -0.00039 2.08858 R12 2.91128 0.00242 0.00000 0.01710 0.01523 2.92650 R13 2.08878 0.00008 0.00000 -0.00255 -0.00255 2.08623 R14 2.09012 0.00025 0.00000 -0.00135 -0.00135 2.08877 R15 2.08703 0.00002 0.00000 -0.00288 -0.00288 2.08415 R16 2.09265 0.00014 0.00000 0.00017 0.00017 2.09282 R17 2.83217 0.01179 0.00000 -0.00480 -0.00344 2.82872 R18 2.90810 0.00204 0.00000 0.01863 0.01826 2.92636 R19 2.08932 0.00030 0.00000 -0.00096 -0.00096 2.08836 R20 2.11224 -0.00108 0.00000 -0.01914 -0.01914 2.09310 R21 2.72414 0.00617 0.00000 0.00480 0.00559 2.72973 R22 2.78677 0.00362 0.00000 0.00635 0.00741 2.79418 R23 2.02237 0.00136 0.00000 0.00146 0.00146 2.02383 R24 2.93378 0.00000 0.00000 0.01228 0.01151 2.94530 R25 2.10165 0.00092 0.00000 -0.00905 -0.00905 2.09260 R26 2.09485 -0.00033 0.00000 -0.00222 -0.00222 2.09264 R27 2.91020 0.00232 0.00000 0.01763 0.01572 2.92592 R28 2.09277 0.00016 0.00000 0.00014 0.00014 2.09290 R29 2.08708 0.00002 0.00000 -0.00302 -0.00302 2.08406 R30 2.09033 0.00025 0.00000 -0.00152 -0.00152 2.08881 R31 2.08882 0.00008 0.00000 -0.00266 -0.00266 2.08616 A1 1.93567 0.00119 0.00000 -0.03671 -0.03624 1.89943 A2 1.93421 0.00019 0.00000 0.00090 0.00082 1.93502 A3 1.92713 -0.00091 0.00000 0.02330 0.02275 1.94987 A4 1.93402 -0.00198 0.00000 0.00162 0.00122 1.93525 A5 1.89244 0.00122 0.00000 0.00741 0.00745 1.89989 A6 1.83763 0.00023 0.00000 0.00647 0.00643 1.84406 A7 1.99969 0.00047 0.00000 -0.01291 -0.01232 1.98737 A8 2.13915 -0.00174 0.00000 0.00139 0.00120 2.14035 A9 2.12025 0.00090 0.00000 0.01849 0.01786 2.13811 A10 2.09724 -0.00312 0.00000 -0.01106 -0.01870 2.07854 A11 2.07576 -0.06266 0.00000 -0.00607 -0.01916 2.05660 A12 2.10754 0.06564 0.00000 0.03654 0.02177 2.12931 A13 1.89715 -0.00136 0.00000 -0.02202 -0.01915 1.87800 A14 1.86868 0.00699 0.00000 0.03283 0.03125 1.89993 A15 1.93586 -0.00010 0.00000 -0.01773 -0.01801 1.91784 A16 1.98380 -0.00697 0.00000 -0.01596 -0.01548 1.96832 A17 1.93026 0.00109 0.00000 0.01833 0.01631 1.94657 A18 1.84733 0.00059 0.00000 0.00502 0.00556 1.85289 A19 1.96665 0.00246 0.00000 -0.01203 -0.01131 1.95534 A20 1.92044 -0.00186 0.00000 0.00892 0.00884 1.92928 A21 1.90378 0.00039 0.00000 -0.00142 -0.00177 1.90200 A22 1.89995 0.00017 0.00000 -0.00317 -0.00287 1.89708 A23 1.91236 -0.00163 0.00000 0.00893 0.00820 1.92055 A24 1.85749 0.00035 0.00000 -0.00052 -0.00041 1.85708 A25 1.99803 -0.00069 0.00000 0.01321 0.01064 2.00867 A26 1.90647 -0.00075 0.00000 0.00110 0.00203 1.90850 A27 1.89215 0.00110 0.00000 -0.01242 -0.01182 1.88033 A28 1.90780 0.00033 0.00000 -0.00013 0.00020 1.90800 A29 1.89307 0.00024 0.00000 -0.01150 -0.01032 1.88275 A30 1.86141 -0.00020 0.00000 0.00947 0.00911 1.87051 A31 1.90009 -0.00119 0.00000 -0.02456 -0.02210 1.87799 A32 1.93231 -0.00016 0.00000 -0.01415 -0.01424 1.91807 A33 1.86974 0.00691 0.00000 0.03140 0.02983 1.89957 A34 1.92862 0.00091 0.00000 0.01876 0.01662 1.94525 A35 1.98484 -0.00685 0.00000 -0.01641 -0.01555 1.96929 A36 1.84728 0.00063 0.00000 0.00565 0.00611 1.85339 A37 2.10396 0.06582 0.00000 0.04064 0.02688 2.13084 A38 2.07652 -0.06273 0.00000 -0.00759 -0.01946 2.05706 A39 2.10036 -0.00322 0.00000 -0.01531 -0.02306 2.07730 A40 2.00125 0.00068 0.00000 -0.01478 -0.01489 1.98636 A41 2.12072 0.00083 0.00000 0.01770 0.01746 2.13818 A42 2.13841 -0.00184 0.00000 0.00132 0.00171 2.14013 A43 1.93966 0.00126 0.00000 -0.04062 -0.04038 1.89928 A44 1.92316 -0.00102 0.00000 0.02744 0.02702 1.95018 A45 1.93461 0.00026 0.00000 0.00035 0.00017 1.93478 A46 1.89092 0.00114 0.00000 0.00788 0.00780 1.89872 A47 1.93468 -0.00192 0.00000 0.00163 0.00147 1.93615 A48 1.83772 0.00022 0.00000 0.00679 0.00670 1.84443 A49 1.99742 -0.00070 0.00000 0.01383 0.01128 2.00870 A50 1.89214 0.00106 0.00000 -0.01312 -0.01260 1.87955 A51 1.90701 -0.00071 0.00000 0.00113 0.00210 1.90911 A52 1.89317 0.00026 0.00000 -0.01172 -0.01058 1.88259 A53 1.90810 0.00033 0.00000 -0.00028 0.00008 1.90818 A54 1.86109 -0.00020 0.00000 0.00988 0.00952 1.87061 A55 1.96621 0.00250 0.00000 -0.01138 -0.01070 1.95551 A56 1.90351 0.00033 0.00000 -0.00184 -0.00224 1.90127 A57 1.92094 -0.00183 0.00000 0.00887 0.00887 1.92980 A58 1.91219 -0.00165 0.00000 0.00895 0.00819 1.92038 A59 1.90046 0.00017 0.00000 -0.00358 -0.00321 1.89725 A60 1.85737 0.00034 0.00000 -0.00034 -0.00024 1.85713 D1 0.47284 0.00090 0.00000 0.06830 0.06854 0.54138 D2 -2.43758 0.00247 0.00000 0.03299 0.03206 -2.40552 D3 2.62860 -0.00066 0.00000 0.04498 0.04575 2.67436 D4 -0.28182 0.00091 0.00000 0.00968 0.00927 -0.27255 D5 -1.62532 -0.00081 0.00000 0.06763 0.06840 -1.55693 D6 1.74744 0.00075 0.00000 0.03232 0.03191 1.77935 D7 0.46263 0.00024 0.00000 -0.01667 -0.01568 0.44694 D8 2.60817 -0.00039 0.00000 -0.00660 -0.00617 2.60200 D9 -1.65308 -0.00042 0.00000 -0.00157 -0.00077 -1.65385 D10 -1.69324 0.00056 0.00000 0.00705 0.00735 -1.68589 D11 0.45231 -0.00008 0.00000 0.01711 0.01686 0.46917 D12 2.47424 -0.00011 0.00000 0.02215 0.02226 2.49649 D13 2.58131 0.00066 0.00000 -0.00587 -0.00542 2.57589 D14 -1.55633 0.00003 0.00000 0.00420 0.00409 -1.55224 D15 0.46560 -0.00001 0.00000 0.00923 0.00949 0.47509 D16 -1.01857 0.00069 0.00000 -0.11072 -0.11022 -1.12879 D17 2.04555 0.00155 0.00000 0.17501 0.16972 2.21527 D18 1.89462 -0.00124 0.00000 -0.07828 -0.07622 1.81839 D19 -1.32444 -0.00038 0.00000 0.20746 0.20372 -1.12072 D20 0.45178 -0.00094 0.00000 0.05848 0.05758 0.50937 D21 2.60155 -0.00593 0.00000 0.04611 0.04614 2.64769 D22 -1.67399 -0.00133 0.00000 0.06145 0.06083 -1.61317 D23 -2.61091 0.00401 0.00000 -0.23056 -0.23258 -2.84349 D24 -0.46115 -0.00098 0.00000 -0.24294 -0.24402 -0.70516 D25 1.54650 0.00362 0.00000 -0.22760 -0.22933 1.31717 D26 -3.06447 0.00223 0.00000 -0.28390 -0.28558 2.93313 D27 0.00382 -0.00003 0.00000 -0.00781 -0.00750 -0.00368 D28 -0.00082 -0.00010 0.00000 0.00139 0.00108 0.00027 D29 3.06747 -0.00235 0.00000 0.27748 0.27916 -2.93655 D30 0.51103 0.00087 0.00000 -0.01186 -0.01268 0.49836 D31 2.63487 0.00144 0.00000 -0.01781 -0.01784 2.61703 D32 -1.61679 0.00103 0.00000 -0.01419 -0.01434 -1.63113 D33 -1.56797 -0.00260 0.00000 -0.02799 -0.02921 -1.59718 D34 0.55587 -0.00203 0.00000 -0.03393 -0.03437 0.52150 D35 2.58739 -0.00244 0.00000 -0.03032 -0.03086 2.55652 D36 2.64022 0.00054 0.00000 -0.03669 -0.03733 2.60289 D37 -1.51913 0.00111 0.00000 -0.04263 -0.04249 -1.56163 D38 0.51239 0.00070 0.00000 -0.03901 -0.03899 0.47340 D39 -0.99529 -0.00197 0.00000 -0.02065 -0.02016 -1.01545 D40 -3.14012 -0.00076 0.00000 -0.03139 -0.03065 3.11241 D41 1.11991 -0.00084 0.00000 -0.03625 -0.03589 1.08402 D42 -3.13069 -0.00137 0.00000 -0.02171 -0.02186 3.13064 D43 1.00766 -0.00015 0.00000 -0.03245 -0.03235 0.97531 D44 -1.01549 -0.00023 0.00000 -0.03731 -0.03759 -1.05308 D45 1.12768 -0.00098 0.00000 -0.02425 -0.02428 1.10340 D46 -1.01715 0.00024 0.00000 -0.03499 -0.03478 -1.05193 D47 -3.04030 0.00016 0.00000 -0.03985 -0.04002 -3.08032 D48 2.62440 -0.00354 0.00000 0.20983 0.21228 2.83668 D49 -0.44289 0.00119 0.00000 -0.07041 -0.06909 -0.51198 D50 -1.53536 -0.00330 0.00000 0.20808 0.20991 -1.32545 D51 1.68053 0.00144 0.00000 -0.07216 -0.07146 1.60908 D52 0.47099 0.00124 0.00000 0.22509 0.22641 0.69740 D53 -2.59630 0.00597 0.00000 -0.05515 -0.05496 -2.65126 D54 -0.51370 -0.00087 0.00000 0.01567 0.01653 -0.49717 D55 1.61344 -0.00107 0.00000 0.01818 0.01826 1.63169 D56 -2.63825 -0.00150 0.00000 0.02173 0.02170 -2.61654 D57 -2.63937 -0.00046 0.00000 0.03736 0.03818 -2.60119 D58 -0.51223 -0.00067 0.00000 0.03987 0.03991 -0.47232 D59 1.51928 -0.00109 0.00000 0.04342 0.04335 1.56263 D60 1.56934 0.00267 0.00000 0.02782 0.02916 1.59850 D61 -2.58670 0.00247 0.00000 0.03033 0.03088 -2.55582 D62 -0.55520 0.00204 0.00000 0.03388 0.03433 -0.52087 D63 -2.06502 -0.00191 0.00000 -0.14851 -0.14273 -2.20775 D64 1.29903 -0.00008 0.00000 -0.16879 -0.16436 1.13467 D65 1.00343 -0.00118 0.00000 0.12940 0.12874 1.13216 D66 -1.91571 0.00065 0.00000 0.10913 0.10710 -1.80861 D67 -0.46342 -0.00063 0.00000 -0.08109 -0.08081 -0.54423 D68 1.63283 0.00094 0.00000 -0.07947 -0.08011 1.55272 D69 -2.62315 0.00075 0.00000 -0.05435 -0.05491 -2.67807 D70 2.45320 -0.00209 0.00000 -0.05830 -0.05691 2.39629 D71 -1.73374 -0.00053 0.00000 -0.05667 -0.05621 -1.78995 D72 0.29347 -0.00071 0.00000 -0.03155 -0.03102 0.26245 D73 -0.46573 -0.00036 0.00000 0.02128 0.02033 -0.44541 D74 1.64969 0.00029 0.00000 0.00581 0.00494 1.65463 D75 -2.61166 0.00025 0.00000 0.01095 0.01044 -2.60122 D76 -2.58100 -0.00062 0.00000 0.00738 0.00708 -2.57391 D77 -0.46557 0.00003 0.00000 -0.00809 -0.00830 -0.47388 D78 1.55626 0.00000 0.00000 -0.00295 -0.00280 1.55346 D79 1.69396 -0.00050 0.00000 -0.00619 -0.00635 1.68761 D80 -2.47380 0.00016 0.00000 -0.02167 -0.02174 -2.49555 D81 -0.45197 0.00012 0.00000 -0.01653 -0.01624 -0.46821 D82 0.99326 0.00185 0.00000 0.02183 0.02114 1.01441 D83 -1.12895 0.00091 0.00000 0.02551 0.02546 -1.10349 D84 3.12937 0.00132 0.00000 0.02296 0.02302 -3.13079 D85 -1.12159 0.00076 0.00000 0.03808 0.03763 -1.08396 D86 3.03938 -0.00018 0.00000 0.04175 0.04195 3.08133 D87 1.01452 0.00023 0.00000 0.03921 0.03951 1.05403 D88 3.13860 0.00068 0.00000 0.03294 0.03211 -3.11247 D89 1.01638 -0.00026 0.00000 0.03661 0.03643 1.05281 D90 -1.00848 0.00015 0.00000 0.03407 0.03399 -0.97449 Item Value Threshold Converged? Maximum Force 0.065820 0.000450 NO RMS Force 0.009863 0.000300 NO Maximum Displacement 0.737544 0.001800 NO RMS Displacement 0.198662 0.001200 NO Predicted change in Energy= 5.233194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058986 -0.075490 0.070132 2 6 0 -0.935977 0.577481 0.946531 3 6 0 -1.610950 1.697685 0.331743 4 6 0 -0.817548 2.911474 -0.038019 5 6 0 0.625930 2.448940 -0.354009 6 6 0 0.666815 0.995001 -0.885680 7 1 0 0.851268 -0.565151 0.669165 8 1 0 -1.012842 0.363035 1.993040 9 1 0 -1.305977 3.410152 -0.898016 10 1 0 1.090082 3.113088 -1.103842 11 1 0 1.708687 0.722745 -1.123863 12 1 0 -0.396701 -0.881043 -0.538210 13 1 0 0.095702 0.963678 -1.834019 14 1 0 1.239413 2.534875 0.561416 15 1 0 -0.837199 3.640717 0.792254 16 6 0 -3.718059 2.913158 -0.032346 17 6 0 -2.923240 1.698869 0.334341 18 6 0 -3.598090 0.578375 0.947265 19 6 0 -4.590680 -0.074748 0.067209 20 6 0 -5.199506 0.997204 -0.886434 21 6 0 -5.160753 2.449688 -0.351536 22 1 0 -3.701713 3.639079 0.800747 23 1 0 -3.527880 0.367122 1.994836 24 1 0 -4.132322 -0.876531 -0.543766 25 1 0 -4.626916 0.968724 -1.834021 26 1 0 -5.774880 2.532574 0.563767 27 1 0 -3.228509 3.415628 -0.889487 28 1 0 -5.625252 3.115089 -1.099989 29 1 0 -6.240687 0.724309 -1.126692 30 1 0 -5.382072 -0.568598 0.663946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477971 0.000000 3 C 2.449750 1.445133 0.000000 4 C 3.114798 2.535920 1.496495 0.000000 5 C 2.621844 2.762845 2.457289 1.548359 0.000000 6 C 1.558521 2.469871 2.676583 2.568021 1.548639 7 H 1.107392 2.139341 3.361070 3.920711 3.190988 8 H 2.244703 1.071016 2.213352 3.264641 3.541922 9 H 3.866541 3.400482 2.130225 1.107626 2.225339 10 H 3.550832 3.839042 3.370437 2.194465 1.103983 11 H 2.187308 3.361827 3.753570 3.514464 2.178253 12 H 1.107541 2.150015 2.980109 3.848440 3.488336 13 H 2.169565 2.990814 2.853411 2.802419 2.162770 14 H 2.906677 2.951614 2.979631 2.175370 1.105327 15 H 3.890347 3.068709 2.141526 1.105230 2.207939 16 C 4.817530 3.762124 2.459644 2.900518 4.380549 17 C 3.480205 2.362520 1.312293 2.458252 3.692294 18 C 3.817213 2.662114 2.362297 3.761057 4.799445 19 C 4.649668 3.815163 3.477110 4.813017 5.810288 20 C 5.451370 4.659787 3.853877 4.856521 6.027165 21 C 5.813777 4.799882 3.692354 4.378923 5.786683 22 H 5.336167 4.128430 2.891412 3.090525 4.634478 23 H 4.094631 2.803776 2.865466 4.236996 5.206263 24 H 4.311103 3.814677 3.708156 5.058903 5.808246 25 H 5.164675 4.637626 3.783910 4.638016 5.654544 26 H 6.409343 5.232961 4.253139 5.008079 6.466813 27 H 4.890440 4.084329 2.656921 2.606128 4.009728 28 H 6.622654 5.711130 4.491494 4.927805 6.330681 29 H 6.462039 5.697347 4.950653 5.948054 7.121925 30 H 5.495533 4.600121 4.412228 5.782606 6.799842 6 7 8 9 10 6 C 0.000000 7 H 2.210349 0.000000 8 H 3.392294 2.467605 0.000000 9 H 3.118495 4.786731 4.210588 0.000000 10 H 2.170954 4.090236 4.644971 2.423160 0.000000 11 H 1.102883 2.368290 4.153455 4.044918 2.469172 12 H 2.184341 1.764928 2.886968 4.401203 4.299249 13 H 1.107474 3.028883 4.029395 2.970865 2.478288 14 H 2.189330 3.126089 3.440797 3.061871 1.769100 15 H 3.475246 4.533806 3.495131 1.769159 2.754629 16 C 4.861546 5.785283 4.233618 2.610465 4.930141 17 C 3.856472 4.414159 2.861006 2.657580 4.491674 18 C 4.660760 4.602367 2.797057 4.083847 5.710584 19 C 5.449186 5.497058 4.086736 4.885229 6.618513 20 C 5.866322 6.439931 5.120713 4.580614 6.639514 21 C 6.030089 6.802608 5.201569 4.010041 6.330797 22 H 5.377659 6.198588 4.402733 2.945803 5.183186 23 H 5.127093 4.669419 2.515043 4.750314 6.202234 24 H 5.162486 5.138514 4.207501 5.146783 6.595775 25 H 5.378069 6.215240 5.298565 4.226738 6.149433 26 H 6.779415 7.315247 5.424641 4.783100 7.088414 27 H 4.586175 5.909363 4.747259 1.922559 4.334478 28 H 6.643103 7.656329 6.197980 4.334051 6.715335 29 H 6.917004 7.428569 6.098657 5.622937 7.710185 30 H 6.437019 6.233343 4.660966 5.906329 7.653016 11 12 13 14 15 11 H 0.000000 12 H 2.710680 0.000000 13 H 1.778790 2.307505 0.000000 14 H 2.518769 3.943924 3.084614 0.000000 15 H 4.320601 4.733971 3.864473 2.363998 0.000000 16 C 5.953058 5.067867 4.646641 5.007213 3.083612 17 C 4.953173 3.714927 3.788971 4.251840 2.886525 18 C 5.698447 3.819087 4.639839 5.232419 4.126074 19 C 6.460393 4.313479 5.162865 6.406587 5.330947 20 C 6.917719 5.168753 5.379431 6.776458 5.369905 21 C 7.125168 5.815909 5.660062 6.465512 4.628166 22 H 6.440617 5.757378 5.340423 5.068655 2.864527 23 H 6.105276 4.216459 5.305315 5.429634 4.404815 24 H 6.083715 3.735628 4.788247 6.458688 5.748767 25 H 6.380023 4.795360 4.722621 6.527232 5.329055 26 H 7.882091 6.464669 6.532576 7.014293 5.065657 27 H 5.628717 5.157898 4.237284 4.779452 2.932112 28 H 7.714308 6.604726 6.156028 7.086645 5.175164 29 H 7.949375 6.088976 6.380238 7.879070 6.433154 30 H 7.425813 5.137774 6.212383 7.313420 6.196020 16 17 18 19 20 16 C 0.000000 17 C 1.496896 0.000000 18 C 2.534806 1.444509 0.000000 19 C 3.114316 2.448966 1.478615 0.000000 20 C 2.568079 2.676568 2.470304 1.558584 0.000000 21 C 1.548564 2.457768 2.762356 2.621661 1.548331 22 H 1.105112 2.141955 3.065960 3.888554 3.474114 23 H 3.260052 2.212777 1.070964 2.245115 3.390140 24 H 3.846415 2.977522 2.150658 1.107357 2.183389 25 H 2.802299 2.852616 2.991054 2.169060 1.107517 26 H 2.175019 2.979858 2.950318 2.906377 2.188949 27 H 1.107622 2.130307 3.400037 3.866976 3.119874 28 H 2.194999 3.371031 3.838691 3.550739 2.170784 29 H 3.514585 3.753644 3.362426 2.187787 1.102839 30 H 3.921274 3.360937 2.139721 1.107376 2.211050 21 22 23 24 25 21 C 0.000000 22 H 2.207080 0.000000 23 H 3.536780 3.487372 0.000000 24 H 3.486884 4.731160 2.890766 0.000000 25 H 2.162406 3.863781 4.028642 2.305287 0.000000 26 H 1.105351 2.361892 3.433096 3.942921 3.084289 27 H 2.226207 1.769390 4.207414 4.399890 2.972378 28 H 1.103947 2.754517 4.639852 4.297820 2.478379 29 H 2.178086 4.319409 4.151005 2.710663 1.778851 30 H 3.192215 4.532865 2.466752 1.765012 3.028771 26 27 28 29 30 26 H 0.000000 27 H 3.061983 0.000000 28 H 1.769122 2.424668 0.000000 29 H 2.518819 4.046317 2.468867 0.000000 30 H 3.127555 4.788010 4.091472 2.369643 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326780 -1.505282 0.162353 2 6 0 -1.331268 -1.009751 -0.811199 3 6 0 -0.655788 0.197636 -0.393646 4 6 0 -1.448580 1.456776 -0.233814 5 6 0 -2.892383 1.054817 0.155130 6 6 0 -2.934199 -0.288795 0.924052 7 1 0 -3.119215 -2.088418 -0.345896 8 1 0 -1.254311 -1.397417 -1.806623 9 1 0 -0.960046 2.092907 0.530063 10 1 0 -3.356313 1.836001 0.782267 11 1 0 -3.976273 -0.516505 1.204374 12 1 0 -1.871671 -2.197116 0.897804 13 1 0 -2.363298 -0.160259 1.864291 14 1 0 -3.505630 0.985679 -0.761874 15 1 0 -1.428347 2.035766 -1.175033 16 6 0 1.451933 1.455965 -0.238828 17 6 0 0.656502 0.197681 -0.396016 18 6 0 1.330846 -1.010384 -0.811283 19 6 0 2.322886 -1.506487 0.166490 20 6 0 2.932123 -0.289561 0.926165 21 6 0 2.894299 1.052115 0.154283 22 1 0 1.436167 2.031224 -1.182279 23 1 0 1.260731 -1.395004 -1.808336 24 1 0 1.863950 -2.193685 0.903630 25 1 0 2.359322 -0.157753 1.864845 26 1 0 3.508660 0.979351 -0.761722 27 1 0 0.962491 2.095864 0.521304 28 1 0 3.359021 1.833816 0.780124 29 1 0 3.973100 -0.518641 1.209259 30 1 0 3.114121 -2.094193 -0.338320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8370227 0.6062604 0.5182377 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.7748946046 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000656 0.000550 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142887128050 A.U. after 21 cycles NFock= 20 Conv=0.82D-08 -V/T= 1.0033 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 0.006321309 0.005922571 0.001822642 2 6 -0.022679631 -0.025648727 -0.005328246 3 6 0.021611581 0.024620947 0.014189745 4 6 0.016645516 -0.007750757 -0.007457320 5 6 -0.002056189 -0.001118666 -0.000679824 6 6 0.000114962 -0.000095719 -0.000167510 7 1 0.000585703 0.000297661 -0.000799049 8 1 0.004009493 0.003349632 0.001141856 9 1 0.004640458 0.001659177 -0.002317558 10 1 -0.000549250 0.000704285 0.000375772 11 1 -0.000017894 -0.000155371 0.000024461 12 1 -0.001537697 -0.000934231 -0.000003457 13 1 0.000914878 -0.000080021 -0.000807175 14 1 0.000146915 -0.001279837 -0.000188470 15 1 0.002012840 0.000482732 -0.000165911 16 6 -0.016427979 -0.007767500 -0.007077840 17 6 -0.021449107 0.025478748 0.013945145 18 6 0.021827454 -0.026457779 -0.004982322 19 6 -0.005813255 0.005735420 0.001955154 20 6 -0.000031052 -0.000154638 -0.000178310 21 6 0.002153891 -0.001028274 -0.000591663 22 1 -0.001924682 0.000564795 -0.000149239 23 1 -0.004265705 0.003505772 0.001192905 24 1 0.001559940 -0.001045643 -0.000008425 25 1 -0.000947197 -0.000073269 -0.000845896 26 1 -0.000184351 -0.001264739 -0.000195797 27 1 -0.004717040 0.001628957 -0.002309320 28 1 0.000594506 0.000726879 0.000372919 29 1 0.000018479 -0.000190356 0.000057741 30 1 -0.000556897 0.000367950 -0.000825008 ------------------------------------------------------------------- Cartesian Forces: Max 0.026457779 RMS 0.008205991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053804233 RMS 0.008377724 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 --- -0.01914 0.00061 0.00106 0.00188 0.00242 Eigenvalues --- 0.00328 0.00539 0.01178 0.01579 0.02051 Eigenvalues --- 0.02518 0.02637 0.03051 0.03052 0.03095 Eigenvalues --- 0.03148 0.03155 0.03268 0.03307 0.03333 Eigenvalues --- 0.03420 0.03460 0.03912 0.04030 0.04251 Eigenvalues --- 0.04558 0.04983 0.05829 0.05951 0.06629 Eigenvalues --- 0.06671 0.06837 0.06874 0.06936 0.07284 Eigenvalues --- 0.07364 0.07438 0.07513 0.08051 0.08087 Eigenvalues --- 0.08449 0.09153 0.09484 0.09524 0.09702 Eigenvalues --- 0.09889 0.11138 0.12855 0.14562 0.15565 Eigenvalues --- 0.16410 0.16868 0.23055 0.24138 0.24481 Eigenvalues --- 0.24542 0.25016 0.25247 0.25395 0.25402 Eigenvalues --- 0.25428 0.25432 0.25441 0.25455 0.25541 Eigenvalues --- 0.26087 0.26506 0.26967 0.27089 0.27469 Eigenvalues --- 0.27508 0.31539 0.31800 0.34556 0.34639 Eigenvalues --- 0.34802 0.34965 0.36463 0.38326 0.40406 Eigenvalues --- 0.41025 0.46643 0.47540 0.75996 Eigenvectors required to have negative eigenvalues: A38 A11 A39 A10 D65 1 -0.40090 -0.39854 0.26413 0.25794 -0.18910 D67 A12 D26 D1 A37 1 0.18150 0.16577 0.16078 -0.15850 0.15848 RFO step: Lambda0=5.154723961D-02 Lambda=-3.15504535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.09176461 RMS(Int)= 0.00306975 Iteration 2 RMS(Cart)= 0.00570786 RMS(Int)= 0.00097427 Iteration 3 RMS(Cart)= 0.00001338 RMS(Int)= 0.00097422 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00097422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79296 0.00273 0.00000 -0.01107 -0.01111 2.78185 R2 2.94518 -0.00119 0.00000 -0.00476 -0.00573 2.93945 R3 2.09267 -0.00014 0.00000 0.00000 0.00000 2.09267 R4 2.09295 0.00131 0.00000 0.00293 0.00293 2.09588 R5 2.73090 0.00694 0.00000 -0.00115 0.00026 2.73117 R6 2.02393 0.00016 0.00000 0.00281 0.00281 2.02673 R7 2.82796 0.01054 0.00000 0.03844 0.03877 2.86674 R8 2.47987 0.03016 0.00000 0.01554 0.01554 2.49542 R9 2.92597 -0.00120 0.00000 -0.00228 -0.00288 2.92309 R10 2.09311 0.00050 0.00000 -0.00608 -0.00608 2.08703 R11 2.08858 0.00016 0.00000 0.00163 0.00163 2.09021 R12 2.92650 -0.00283 0.00000 -0.00526 -0.00529 2.92121 R13 2.08623 -0.00006 0.00000 -0.00036 -0.00036 2.08586 R14 2.08877 -0.00017 0.00000 0.00083 0.00083 2.08960 R15 2.08415 0.00002 0.00000 -0.00195 -0.00195 2.08220 R16 2.09282 0.00022 0.00000 -0.00081 -0.00081 2.09201 R17 2.82872 0.01016 0.00000 0.03644 0.03631 2.86504 R18 2.92636 -0.00123 0.00000 0.00090 0.00033 2.92669 R19 2.08836 0.00023 0.00000 0.00014 0.00014 2.08850 R20 2.09310 0.00044 0.00000 -0.00570 -0.00570 2.08740 R21 2.72973 0.00793 0.00000 0.00586 0.00660 2.73633 R22 2.79418 0.00223 0.00000 -0.01157 -0.01140 2.78277 R23 2.02383 0.00020 0.00000 0.00188 0.00188 2.02571 R24 2.94530 -0.00111 0.00000 -0.00109 -0.00132 2.94398 R25 2.09260 0.00141 0.00000 0.00086 0.00086 2.09346 R26 2.09264 -0.00021 0.00000 0.00034 0.00034 2.09298 R27 2.92592 -0.00254 0.00000 -0.00293 -0.00287 2.92305 R28 2.09290 0.00024 0.00000 -0.00126 -0.00126 2.09164 R29 2.08406 0.00002 0.00000 -0.00230 -0.00230 2.08176 R30 2.08881 -0.00015 0.00000 0.00026 0.00026 2.08907 R31 2.08616 -0.00006 0.00000 -0.00057 -0.00057 2.08559 A1 1.89943 0.00432 0.00000 -0.01516 -0.01686 1.88257 A2 1.93502 -0.00033 0.00000 0.00476 0.00587 1.94089 A3 1.94987 -0.00245 0.00000 0.00031 0.00026 1.95013 A4 1.93525 -0.00132 0.00000 0.00371 0.00384 1.93909 A5 1.89989 -0.00117 0.00000 0.00704 0.00787 1.90776 A6 1.84406 0.00073 0.00000 0.00011 -0.00016 1.84390 A7 1.98737 -0.00002 0.00000 0.04037 0.04019 2.02756 A8 2.14035 -0.00020 0.00000 -0.00530 -0.00594 2.13441 A9 2.13811 -0.00037 0.00000 -0.02532 -0.02591 2.11221 A10 2.07854 -0.00353 0.00000 -0.13477 -0.13377 1.94477 A11 2.05660 -0.04874 0.00000 0.11399 0.11142 2.16803 A12 2.12931 0.05380 0.00000 0.00733 0.00658 2.13590 A13 1.87800 0.00103 0.00000 0.04514 0.04451 1.92251 A14 1.89993 0.00331 0.00000 0.02156 0.02283 1.92277 A15 1.91784 0.00031 0.00000 -0.02268 -0.02282 1.89502 A16 1.96832 -0.00322 0.00000 -0.03766 -0.03847 1.92985 A17 1.94657 -0.00226 0.00000 -0.00906 -0.00858 1.93799 A18 1.85289 0.00099 0.00000 0.00195 0.00150 1.85439 A19 1.95534 0.00373 0.00000 -0.01241 -0.01301 1.94233 A20 1.92928 -0.00171 0.00000 -0.00345 -0.00249 1.92680 A21 1.90200 -0.00052 0.00000 0.00784 0.00727 1.90927 A22 1.89708 -0.00023 0.00000 0.01271 0.01233 1.90940 A23 1.92055 -0.00220 0.00000 -0.00133 -0.00059 1.91996 A24 1.85708 0.00074 0.00000 -0.00292 -0.00302 1.85406 A25 2.00867 -0.00176 0.00000 -0.04601 -0.04716 1.96151 A26 1.90850 0.00036 0.00000 0.00938 0.01056 1.91906 A27 1.88033 0.00090 0.00000 0.01244 0.01189 1.89222 A28 1.90800 0.00043 0.00000 0.01822 0.01798 1.92598 A29 1.88275 0.00072 0.00000 0.00648 0.00730 1.89005 A30 1.87051 -0.00058 0.00000 0.00218 0.00179 1.87230 A31 1.87799 0.00087 0.00000 0.03467 0.03296 1.91095 A32 1.91807 0.00037 0.00000 -0.01244 -0.01170 1.90637 A33 1.89957 0.00335 0.00000 0.02025 0.02117 1.92074 A34 1.94525 -0.00210 0.00000 -0.00457 -0.00472 1.94053 A35 1.96929 -0.00328 0.00000 -0.04012 -0.03955 1.92974 A36 1.85339 0.00095 0.00000 0.00203 0.00144 1.85483 A37 2.13084 0.05368 0.00000 0.01637 0.01635 2.14719 A38 2.05706 -0.04866 0.00000 0.11733 0.11644 2.17349 A39 2.07730 -0.00353 0.00000 -0.14220 -0.14199 1.93531 A40 1.98636 -0.00003 0.00000 0.02968 0.02719 2.01355 A41 2.13818 -0.00037 0.00000 -0.02324 -0.02213 2.11605 A42 2.14013 -0.00021 0.00000 -0.00103 -0.00006 2.14007 A43 1.89928 0.00415 0.00000 -0.02520 -0.02762 1.87166 A44 1.95018 -0.00235 0.00000 0.01247 0.01248 1.96267 A45 1.93478 -0.00034 0.00000 0.00118 0.00257 1.93735 A46 1.89872 -0.00103 0.00000 0.01051 0.01172 1.91045 A47 1.93615 -0.00134 0.00000 0.00171 0.00184 1.93799 A48 1.84443 0.00069 0.00000 0.00070 0.00030 1.84473 A49 2.00870 -0.00169 0.00000 -0.04520 -0.04746 1.96124 A50 1.87955 0.00097 0.00000 0.01221 0.01203 1.89158 A51 1.90911 0.00023 0.00000 0.00871 0.01018 1.91929 A52 1.88259 0.00065 0.00000 0.00603 0.00734 1.88993 A53 1.90818 0.00047 0.00000 0.01800 0.01791 1.92610 A54 1.87061 -0.00058 0.00000 0.00295 0.00240 1.87301 A55 1.95551 0.00376 0.00000 -0.01222 -0.01239 1.94312 A56 1.90127 -0.00044 0.00000 0.00835 0.00773 1.90900 A57 1.92980 -0.00183 0.00000 -0.00445 -0.00370 1.92610 A58 1.92038 -0.00224 0.00000 -0.00105 -0.00108 1.91930 A59 1.89725 -0.00018 0.00000 0.01200 0.01212 1.90936 A60 1.85713 0.00074 0.00000 -0.00216 -0.00219 1.85494 D1 0.54138 -0.00293 0.00000 0.08122 0.08196 0.62334 D2 -2.40552 0.00041 0.00000 0.02967 0.02983 -2.37570 D3 2.67436 -0.00192 0.00000 0.07884 0.07928 2.75364 D4 -0.27255 0.00142 0.00000 0.02728 0.02715 -0.24540 D5 -1.55693 -0.00279 0.00000 0.08226 0.08307 -1.47386 D6 1.77935 0.00055 0.00000 0.03070 0.03094 1.81029 D7 0.44694 0.00125 0.00000 0.02657 0.02743 0.47437 D8 2.60200 0.00082 0.00000 0.02453 0.02513 2.62713 D9 -1.65385 0.00081 0.00000 0.03889 0.03970 -1.61416 D10 -1.68589 -0.00036 0.00000 0.02833 0.02885 -1.65704 D11 0.46917 -0.00079 0.00000 0.02628 0.02656 0.49572 D12 2.49649 -0.00080 0.00000 0.04064 0.04112 2.53762 D13 2.57589 0.00020 0.00000 0.02195 0.02217 2.59805 D14 -1.55224 -0.00024 0.00000 0.01991 0.01987 -1.53237 D15 0.47509 -0.00024 0.00000 0.03427 0.03444 0.50952 D16 -1.12879 0.00722 0.00000 -0.07465 -0.07498 -1.20377 D17 2.21527 -0.00732 0.00000 -0.00408 -0.00302 2.21225 D18 1.81839 0.00390 0.00000 -0.02066 -0.02118 1.79722 D19 -1.12072 -0.01064 0.00000 0.04991 0.05078 -1.06995 D20 0.50937 -0.00255 0.00000 0.01686 0.01463 0.52400 D21 2.64769 -0.00385 0.00000 0.01142 0.00986 2.65755 D22 -1.61317 -0.00061 0.00000 0.01341 0.01159 -1.60157 D23 -2.84349 -0.00009 0.00000 -0.04494 -0.04266 -2.88615 D24 -0.70516 -0.00139 0.00000 -0.05038 -0.04743 -0.75260 D25 1.31717 0.00185 0.00000 -0.04839 -0.04571 1.27146 D26 2.93313 0.00753 0.00000 -0.08039 -0.08414 2.84899 D27 -0.00368 0.00010 0.00000 -0.01636 -0.01756 -0.02124 D28 0.00027 0.00006 0.00000 0.00927 0.01047 0.01074 D29 -2.93655 -0.00737 0.00000 0.07330 0.07705 -2.85950 D30 0.49836 0.00054 0.00000 0.01308 0.01367 0.51202 D31 2.61703 0.00160 0.00000 0.01839 0.01877 2.63580 D32 -1.63113 0.00122 0.00000 0.01751 0.01798 -1.61315 D33 -1.59718 -0.00231 0.00000 -0.02097 -0.02017 -1.61734 D34 0.52150 -0.00125 0.00000 -0.01566 -0.01506 0.50644 D35 2.55652 -0.00163 0.00000 -0.01655 -0.01585 2.54067 D36 2.60289 0.00022 0.00000 0.00883 0.00900 2.61189 D37 -1.56163 0.00129 0.00000 0.01414 0.01411 -1.54752 D38 0.47340 0.00090 0.00000 0.01326 0.01332 0.48672 D39 -1.01545 -0.00027 0.00000 -0.04805 -0.04685 -1.06230 D40 3.11241 0.00020 0.00000 -0.04133 -0.04042 3.07200 D41 1.08402 0.00026 0.00000 -0.05717 -0.05653 1.02749 D42 3.13064 -0.00041 0.00000 -0.04435 -0.04361 3.08702 D43 0.97531 0.00006 0.00000 -0.03763 -0.03718 0.93813 D44 -1.05308 0.00013 0.00000 -0.05347 -0.05329 -1.10637 D45 1.10340 0.00005 0.00000 -0.04737 -0.04675 1.05665 D46 -1.05193 0.00052 0.00000 -0.04066 -0.04032 -1.09224 D47 -3.08032 0.00059 0.00000 -0.05649 -0.05643 -3.13675 D48 2.83668 -0.00005 0.00000 -0.00735 -0.00818 2.82850 D49 -0.51198 0.00247 0.00000 -0.04251 -0.03971 -0.55169 D50 -1.32545 -0.00185 0.00000 0.00116 -0.00054 -1.32598 D51 1.60908 0.00067 0.00000 -0.03401 -0.03207 1.57701 D52 0.69740 0.00140 0.00000 0.00819 0.00660 0.70400 D53 -2.65126 0.00393 0.00000 -0.02697 -0.02493 -2.67619 D54 -0.49717 -0.00046 0.00000 -0.00772 -0.00711 -0.50428 D55 1.63169 -0.00112 0.00000 -0.01132 -0.01132 1.62038 D56 -2.61654 -0.00152 0.00000 -0.01154 -0.01153 -2.62807 D57 -2.60119 -0.00022 0.00000 -0.01198 -0.01118 -2.61236 D58 -0.47232 -0.00088 0.00000 -0.01557 -0.01538 -0.48770 D59 1.56263 -0.00128 0.00000 -0.01580 -0.01559 1.54704 D60 1.59850 0.00230 0.00000 0.01623 0.01630 1.61480 D61 -2.55582 0.00163 0.00000 0.01264 0.01210 -2.54372 D62 -0.52087 0.00124 0.00000 0.01241 0.01189 -0.50898 D63 -2.20775 0.00749 0.00000 0.07627 0.07569 -2.13206 D64 1.13467 0.01079 0.00000 0.04695 0.04639 1.18106 D65 1.13216 -0.00686 0.00000 0.12031 0.12029 1.25245 D66 -1.80861 -0.00356 0.00000 0.09099 0.09099 -1.71761 D67 -0.54423 0.00282 0.00000 -0.10959 -0.11028 -0.65450 D68 1.55272 0.00280 0.00000 -0.10531 -0.10629 1.44643 D69 -2.67807 0.00195 0.00000 -0.09571 -0.09613 -2.77419 D70 2.39629 -0.00050 0.00000 -0.08311 -0.08334 2.31295 D71 -1.78995 -0.00052 0.00000 -0.07884 -0.07935 -1.86930 D72 0.26245 -0.00137 0.00000 -0.06923 -0.06919 0.19326 D73 -0.44541 -0.00115 0.00000 -0.01573 -0.01704 -0.46245 D74 1.65463 -0.00069 0.00000 -0.02820 -0.02929 1.62533 D75 -2.60122 -0.00072 0.00000 -0.01340 -0.01413 -2.61535 D76 -2.57391 -0.00019 0.00000 -0.02195 -0.02235 -2.59627 D77 -0.47388 0.00027 0.00000 -0.03442 -0.03460 -0.50848 D78 1.55346 0.00024 0.00000 -0.01963 -0.01944 1.53402 D79 1.68761 0.00034 0.00000 -0.02995 -0.03077 1.65684 D80 -2.49555 0.00080 0.00000 -0.04242 -0.04302 -2.53856 D81 -0.46821 0.00077 0.00000 -0.02763 -0.02785 -0.49606 D82 1.01441 0.00044 0.00000 0.05418 0.05293 1.06734 D83 -1.10349 0.00003 0.00000 0.05253 0.05216 -1.05133 D84 -3.13079 0.00049 0.00000 0.04884 0.04843 -3.08236 D85 -1.08396 -0.00019 0.00000 0.06335 0.06255 -1.02141 D86 3.08133 -0.00060 0.00000 0.06170 0.06178 -3.14007 D87 1.05403 -0.00015 0.00000 0.05801 0.05805 1.11208 D88 -3.11247 -0.00011 0.00000 0.04696 0.04571 -3.06676 D89 1.05281 -0.00053 0.00000 0.04531 0.04495 1.09776 D90 -0.97449 -0.00007 0.00000 0.04162 0.04121 -0.93328 Item Value Threshold Converged? Maximum Force 0.053804 0.000450 NO RMS Force 0.008378 0.000300 NO Maximum Displacement 0.448315 0.001800 NO RMS Displacement 0.089455 0.001200 NO Predicted change in Energy= 1.257443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198949 -0.058326 0.071179 2 6 0 -0.799066 0.600641 0.929542 3 6 0 -1.611703 1.615709 0.298617 4 6 0 -0.792081 2.843269 -0.051590 5 6 0 0.671026 2.439731 -0.350202 6 6 0 0.752357 1.005056 -0.920035 7 1 0 1.014092 -0.503817 0.674007 8 1 0 -0.837459 0.441788 1.989519 9 1 0 -1.236141 3.362780 -0.919137 10 1 0 1.126062 3.145227 -1.066842 11 1 0 1.791165 0.759657 -1.193408 12 1 0 -0.243031 -0.898806 -0.501823 13 1 0 0.150020 0.965112 -1.848011 14 1 0 1.268667 2.512845 0.577270 15 1 0 -0.843180 3.554156 0.794264 16 6 0 -3.751001 2.860934 -0.013537 17 6 0 -2.931972 1.629534 0.320290 18 6 0 -3.753096 0.619998 0.955351 19 6 0 -4.715954 -0.057956 0.071169 20 6 0 -5.265006 1.011426 -0.919780 21 6 0 -5.207137 2.441784 -0.333812 22 1 0 -3.715942 3.563448 0.838918 23 1 0 -3.765118 0.502589 2.020794 24 1 0 -4.254578 -0.887722 -0.499678 25 1 0 -4.646746 0.986843 -1.837530 26 1 0 -5.815838 2.497298 0.587329 27 1 0 -3.302659 3.392791 -0.871597 28 1 0 -5.661991 3.149308 -1.048338 29 1 0 -6.296511 0.758639 -1.212465 30 1 0 -5.537000 -0.516808 0.655997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472094 0.000000 3 C 2.476405 1.445271 0.000000 4 C 3.068626 2.447866 1.517013 0.000000 5 C 2.576957 2.679770 2.512137 1.546833 0.000000 6 C 1.555490 2.447734 2.728881 2.553137 1.545838 7 H 1.107394 2.138379 3.395306 3.871916 3.135470 8 H 2.237026 1.072501 2.199248 3.152030 3.426601 9 H 3.839815 3.352322 2.162459 1.104409 2.193854 10 H 3.523831 3.763853 3.420419 2.191161 1.103792 11 H 2.191673 3.352835 3.812935 3.509750 2.188231 12 H 1.109092 2.146234 2.972667 3.808843 3.464725 13 H 2.175571 2.957770 2.852184 2.764444 2.165497 14 H 2.830432 2.838334 3.029691 2.179753 1.105769 15 H 3.828696 2.956941 2.143332 1.106093 2.201038 16 C 4.912368 3.835654 2.494919 2.959218 4.454782 17 C 3.565613 2.445219 1.320519 2.488088 3.753341 18 C 4.106159 2.954206 2.451184 3.837248 4.958704 19 C 4.914903 4.063565 3.534015 4.881491 5.952776 20 C 5.655190 4.851119 3.898239 4.910851 6.131961 21 C 5.969952 4.941352 3.742928 4.442247 5.878186 22 H 5.388232 4.158678 2.917779 3.140164 4.682119 23 H 4.453028 3.161947 2.973572 4.314222 5.390132 24 H 4.565926 4.024731 3.726826 5.109791 5.946080 25 H 5.311903 4.755048 3.764317 4.636199 5.709792 26 H 6.555554 5.374236 4.305265 5.076027 6.554516 27 H 5.006026 4.160311 2.717859 2.697664 4.119509 28 H 6.774426 5.835731 4.535532 4.980280 6.410772 29 H 6.671295 5.902123 4.996535 5.999339 7.219151 30 H 5.783885 4.875606 4.481440 5.857052 6.949327 6 7 8 9 10 6 C 0.000000 7 H 2.210469 0.000000 8 H 3.363077 2.460280 0.000000 9 H 3.084313 4.748918 4.141428 0.000000 10 H 2.177507 4.044578 4.528282 2.376794 0.000000 11 H 1.101851 2.384837 4.140257 4.002007 2.479784 12 H 2.188696 1.766056 2.890903 4.395626 4.306723 13 H 1.107043 3.043838 3.996951 2.921140 2.513122 14 H 2.186760 3.028929 3.274063 3.039027 1.767300 15 H 3.461571 4.464422 3.333992 1.768272 2.740229 16 C 4.954418 5.873702 4.284067 2.719647 4.997602 17 C 3.937342 4.499746 2.929855 2.723263 4.548527 18 C 4.895350 4.905934 3.098742 4.167927 5.854249 19 C 5.658172 5.778895 4.355747 4.979080 6.759038 20 C 6.017367 6.653058 5.328384 4.664827 6.739472 21 C 6.158199 6.956719 5.337784 4.118209 6.414170 22 H 5.441046 6.240437 4.399354 3.046381 5.220329 23 H 5.413736 5.066314 2.928458 4.818674 6.359299 24 H 5.369238 5.411451 4.431750 5.230074 6.748159 25 H 5.476536 6.369848 5.427159 4.256847 6.211111 26 H 6.902182 7.460706 5.565565 4.898175 7.165617 27 H 4.706037 6.017207 4.792872 2.067283 4.439930 28 H 6.764476 7.802684 6.311525 4.432878 6.788079 29 H 7.059234 7.654900 6.336746 5.698678 7.798179 30 H 6.660027 6.551129 4.978240 6.002469 7.795837 11 12 13 14 15 11 H 0.000000 12 H 2.714175 0.000000 13 H 1.778785 2.332574 0.000000 14 H 2.545972 3.884460 3.086881 0.000000 15 H 4.324332 4.676419 3.830302 2.364596 0.000000 16 C 6.043432 5.165261 4.709289 5.066289 3.096533 17 C 5.035473 3.781372 3.826442 4.300191 2.879561 18 C 5.947731 4.092759 4.817909 5.379955 4.135558 19 C 6.679090 4.587198 5.329880 6.533057 5.344959 20 C 7.065962 5.389239 5.494203 6.869082 5.381074 21 C 7.248772 5.985826 5.759556 6.539965 4.642633 22 H 6.505369 5.811231 5.377415 5.100838 2.873123 23 H 6.424132 4.553307 5.523576 5.609268 4.399336 24 H 6.304454 4.011563 4.965026 6.574945 5.748235 25 H 6.474041 4.973177 4.796827 6.569022 5.290042 26 H 8.003557 6.616339 6.623438 7.084529 5.087936 27 H 5.743171 5.283546 4.332205 4.875504 2.974923 28 H 7.828219 6.786091 6.260164 7.147146 5.174941 29 H 8.087699 6.316388 6.481073 7.969461 6.448309 30 H 7.664964 5.432547 6.388141 7.449973 6.214806 16 17 18 19 20 16 C 0.000000 17 C 1.516112 0.000000 18 C 2.441421 1.448002 0.000000 19 C 3.075423 2.468253 1.472581 0.000000 20 C 2.556201 2.713462 2.440328 1.557888 0.000000 21 C 1.548739 2.502793 2.663659 2.579529 1.546813 22 H 1.105185 2.150258 2.945986 3.834583 3.464886 23 H 3.114561 2.203600 1.071961 2.240387 3.339993 24 H 3.813443 2.959428 2.154487 1.107811 2.191852 25 H 2.764331 2.830139 2.955227 2.177045 1.106849 26 H 2.181014 3.023410 2.813289 2.829397 2.186918 27 H 1.104604 2.160342 3.350972 3.846279 3.086102 28 H 2.192226 3.411138 3.749141 3.526305 2.178225 29 H 3.512363 3.798410 3.344788 2.193788 1.101621 30 H 3.879073 3.391999 2.136412 1.107559 2.211912 21 22 23 24 25 21 C 0.000000 22 H 2.203880 0.000000 23 H 3.374028 3.281480 0.000000 24 H 3.467058 4.679197 2.919814 0.000000 25 H 2.166116 3.829969 3.987284 2.336159 0.000000 26 H 1.105486 2.368446 3.199865 3.882973 3.086777 27 H 2.195601 1.767990 4.114981 4.400826 2.920305 28 H 1.103644 2.742326 4.474687 4.310389 2.515910 29 H 2.189005 4.328332 4.114301 2.718099 1.778906 30 H 3.137165 4.471935 2.457927 1.765720 3.044864 26 27 28 29 30 26 H 0.000000 27 H 3.040796 0.000000 28 H 1.767539 2.378438 0.000000 29 H 2.548184 4.002261 2.478881 0.000000 30 H 3.027755 4.755081 4.044848 2.386373 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.469741 -1.475471 0.150708 2 6 0 -1.466766 -0.977918 -0.805086 3 6 0 -0.653621 0.129692 -0.356975 4 6 0 -1.471101 1.401171 -0.228919 5 6 0 -2.936406 1.058789 0.129340 6 6 0 -3.023809 -0.254754 0.939636 7 1 0 -3.283910 -2.017292 -0.368791 8 1 0 -1.424941 -1.318765 -1.821124 9 1 0 -1.028772 2.062701 0.536876 10 1 0 -3.392095 1.879117 0.710515 11 1 0 -4.064288 -0.446689 1.247273 12 1 0 -2.032197 -2.204424 0.862935 13 1 0 -2.424981 -0.133977 1.862871 14 1 0 -3.530447 0.970754 -0.799148 15 1 0 -1.414933 1.954020 -1.185289 16 6 0 1.487976 1.405726 -0.257383 17 6 0 0.666751 0.136761 -0.375330 18 6 0 1.487381 -0.969556 -0.821805 19 6 0 2.445111 -1.485440 0.170722 20 6 0 2.993509 -0.261180 0.962847 21 6 0 2.941760 1.045599 0.136844 22 1 0 1.457987 1.949363 -1.219149 23 1 0 1.502971 -1.270486 -1.850541 24 1 0 1.979346 -2.202319 0.875275 25 1 0 2.371833 -0.124488 1.868357 26 1 0 3.553976 0.938797 -0.777423 27 1 0 1.037982 2.079641 0.493280 28 1 0 3.395965 1.865644 0.719301 29 1 0 4.023231 -0.461384 1.299241 30 1 0 3.267010 -2.040731 -0.322047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8985205 0.5703086 0.4970917 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 408.2185800121 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003511 0.001338 0.000708 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.155844011543 A.U. after 26 cycles NFock= 25 Conv=0.34D-08 -V/T= 1.0036 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 0.010240430 0.008161031 0.000862955 2 6 -0.027763912 -0.022441860 -0.003364150 3 6 0.023498988 0.019171036 0.012753370 4 6 0.007214260 -0.005494513 -0.012024174 5 6 -0.001681830 -0.001746600 -0.000993775 6 6 0.000383197 0.000106216 0.000457711 7 1 0.000770894 0.000149613 -0.001134172 8 1 -0.000511246 -0.000488343 -0.000328101 9 1 0.001000919 0.000892998 -0.001684370 10 1 -0.000563372 0.000395078 0.000134339 11 1 0.000027785 0.000272209 0.000136960 12 1 -0.001845025 -0.000232925 0.000544090 13 1 0.001073501 -0.000309412 -0.000850183 14 1 0.000128018 -0.001011831 -0.000249418 15 1 0.001236117 -0.000085955 -0.000153569 16 6 -0.007165075 -0.003966701 -0.004592929 17 6 -0.017607000 0.027892451 0.014440989 18 6 0.022365867 -0.029131729 -0.001451931 19 6 -0.005150998 0.003157628 0.000613679 20 6 -0.000173035 0.000395308 0.001193516 21 6 0.001951549 -0.001437803 -0.001479362 22 1 -0.001720078 0.000700995 -0.000140182 23 1 -0.005623728 0.005855159 0.000735301 24 1 0.001530167 -0.000482631 -0.000345843 25 1 -0.000986647 -0.000405162 -0.000863735 26 1 -0.000163743 -0.000865747 -0.000242016 27 1 -0.000596436 0.000353297 -0.001385677 28 1 0.000573522 0.000371983 0.000118692 29 1 -0.000030871 0.000145054 0.000326396 30 1 -0.000412216 0.000081155 -0.001034408 ------------------------------------------------------------------- Cartesian Forces: Max 0.029131729 RMS 0.007924925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036632474 RMS 0.005720111 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 --- -0.01718 0.00063 0.00098 0.00181 0.00256 Eigenvalues --- 0.00309 0.00669 0.01258 0.01581 0.01953 Eigenvalues --- 0.02535 0.02664 0.03051 0.03052 0.03114 Eigenvalues --- 0.03144 0.03166 0.03271 0.03290 0.03343 Eigenvalues --- 0.03417 0.03452 0.03922 0.04030 0.04262 Eigenvalues --- 0.04565 0.04990 0.05830 0.05953 0.06630 Eigenvalues --- 0.06675 0.06838 0.06876 0.06930 0.07285 Eigenvalues --- 0.07363 0.07445 0.07505 0.07941 0.08010 Eigenvalues --- 0.08380 0.09098 0.09467 0.09487 0.09652 Eigenvalues --- 0.09862 0.10842 0.12792 0.14409 0.15514 Eigenvalues --- 0.16398 0.16844 0.22732 0.24136 0.24474 Eigenvalues --- 0.24540 0.24991 0.25246 0.25338 0.25402 Eigenvalues --- 0.25423 0.25432 0.25441 0.25456 0.25496 Eigenvalues --- 0.26089 0.26395 0.26950 0.27090 0.27463 Eigenvalues --- 0.27506 0.31540 0.31771 0.34561 0.34618 Eigenvalues --- 0.34797 0.34936 0.36432 0.38308 0.40229 Eigenvalues --- 0.40886 0.46638 0.47504 0.75887 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D66 D65 1 -0.29191 -0.27872 -0.25762 -0.24839 -0.23806 A39 D70 D67 D26 D71 1 0.22193 0.20208 0.19055 0.18018 0.17381 RFO step: Lambda0=2.934302273D-02 Lambda=-4.66024537D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15348064 RMS(Int)= 0.02361812 Iteration 2 RMS(Cart)= 0.02726654 RMS(Int)= 0.00176143 Iteration 3 RMS(Cart)= 0.00089774 RMS(Int)= 0.00150858 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00150858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78185 0.00499 0.00000 0.01533 0.01606 2.79792 R2 2.93945 -0.00029 0.00000 -0.01257 -0.01206 2.92739 R3 2.09267 -0.00011 0.00000 -0.00576 -0.00576 2.08692 R4 2.09588 0.00063 0.00000 0.01096 0.01096 2.10684 R5 2.73117 -0.00144 0.00000 -0.02866 -0.02934 2.70183 R6 2.02673 -0.00023 0.00000 0.00283 0.00283 2.02957 R7 2.86674 0.00457 0.00000 0.01148 0.01182 2.87856 R8 2.49542 0.01333 0.00000 0.00259 0.00259 2.49801 R9 2.92309 -0.00046 0.00000 -0.00862 -0.00839 2.91470 R10 2.08703 0.00134 0.00000 -0.00334 -0.00334 2.08369 R11 2.09021 -0.00023 0.00000 0.00701 0.00701 2.09722 R12 2.92121 -0.00355 0.00000 -0.02034 -0.02150 2.89971 R13 2.08586 -0.00007 0.00000 -0.00091 -0.00091 2.08496 R14 2.08960 -0.00021 0.00000 0.00174 0.00174 2.09134 R15 2.08220 -0.00007 0.00000 -0.00309 -0.00309 2.07910 R16 2.09201 0.00014 0.00000 0.00497 0.00497 2.09698 R17 2.86504 0.00290 0.00000 -0.00357 -0.00357 2.86146 R18 2.92669 -0.00010 0.00000 0.01653 0.01711 2.94380 R19 2.08850 0.00028 0.00000 -0.00429 -0.00429 2.08421 R20 2.08740 0.00100 0.00000 0.00080 0.00080 2.08820 R21 2.73633 0.00585 0.00000 0.03024 0.02830 2.76463 R22 2.78277 0.00238 0.00000 0.00867 0.00939 2.79217 R23 2.02571 0.00015 0.00000 0.00077 0.00077 2.02648 R24 2.94398 0.00011 0.00000 0.01861 0.01993 2.96391 R25 2.09346 0.00118 0.00000 -0.00468 -0.00468 2.08878 R26 2.09298 -0.00027 0.00000 -0.00351 -0.00351 2.08947 R27 2.92305 -0.00140 0.00000 0.00017 -0.00061 2.92245 R28 2.09164 0.00017 0.00000 0.00103 0.00103 2.09267 R29 2.08176 -0.00009 0.00000 -0.00555 -0.00555 2.07621 R30 2.08907 -0.00015 0.00000 -0.00226 -0.00226 2.08681 R31 2.08559 -0.00007 0.00000 -0.00301 -0.00301 2.08258 A1 1.88257 0.00457 0.00000 0.03765 0.03591 1.91848 A2 1.94089 -0.00090 0.00000 0.00582 0.00399 1.94488 A3 1.95013 -0.00216 0.00000 -0.04480 -0.04419 1.90595 A4 1.93909 0.00078 0.00000 0.03660 0.03722 1.97630 A5 1.90776 -0.00340 0.00000 -0.04420 -0.04479 1.86297 A6 1.84390 0.00088 0.00000 0.00685 0.00728 1.85119 A7 2.02756 -0.00321 0.00000 0.02804 0.02426 2.05182 A8 2.13441 0.00145 0.00000 -0.00556 -0.00434 2.13008 A9 2.11221 0.00113 0.00000 -0.01471 -0.01387 2.09834 A10 1.94477 0.00690 0.00000 0.03848 0.03420 1.97897 A11 2.16803 -0.03663 0.00000 -0.08439 -0.08222 2.08581 A12 2.13590 0.03153 0.00000 0.02464 0.02364 2.15954 A13 1.92251 -0.00116 0.00000 0.03496 0.03278 1.95529 A14 1.92277 0.00211 0.00000 0.04088 0.03989 1.96266 A15 1.89502 0.00024 0.00000 -0.04964 -0.04824 1.84678 A16 1.92985 0.00052 0.00000 0.00362 0.00381 1.93366 A17 1.93799 -0.00192 0.00000 -0.02615 -0.02716 1.91083 A18 1.85439 0.00029 0.00000 -0.00580 -0.00551 1.84889 A19 1.94233 0.00164 0.00000 -0.02178 -0.02234 1.91999 A20 1.92680 0.00000 0.00000 0.01254 0.01311 1.93991 A21 1.90927 -0.00094 0.00000 -0.00432 -0.00448 1.90479 A22 1.90940 -0.00059 0.00000 0.00881 0.00951 1.91891 A23 1.91996 -0.00062 0.00000 0.00816 0.00770 1.92766 A24 1.85406 0.00045 0.00000 -0.00233 -0.00246 1.85160 A25 1.96151 0.00148 0.00000 -0.00733 -0.00858 1.95294 A26 1.91906 0.00046 0.00000 0.01474 0.01533 1.93439 A27 1.89222 -0.00104 0.00000 -0.01568 -0.01603 1.87619 A28 1.92598 -0.00021 0.00000 0.01972 0.02017 1.94615 A29 1.89005 -0.00070 0.00000 -0.01648 -0.01665 1.87340 A30 1.87230 -0.00010 0.00000 0.00432 0.00437 1.87667 A31 1.91095 -0.00204 0.00000 -0.04096 -0.04443 1.86653 A32 1.90637 0.00170 0.00000 0.03600 0.03807 1.94444 A33 1.92074 0.00126 0.00000 0.01556 0.01497 1.93571 A34 1.94053 -0.00109 0.00000 0.00262 0.00204 1.94256 A35 1.92974 0.00018 0.00000 -0.00703 -0.00404 1.92570 A36 1.85483 0.00013 0.00000 -0.00384 -0.00473 1.85010 A37 2.14719 0.03254 0.00000 0.13646 0.13859 2.28578 A38 2.17349 -0.03536 0.00000 -0.06367 -0.06034 2.11315 A39 1.93531 0.00438 0.00000 -0.07124 -0.07614 1.85917 A40 2.01355 -0.00188 0.00000 -0.04059 -0.04970 1.96385 A41 2.11605 0.00011 0.00000 -0.00999 -0.01115 2.10490 A42 2.14007 0.00096 0.00000 0.02678 0.02561 2.16568 A43 1.87166 0.00195 0.00000 -0.06672 -0.06911 1.80255 A44 1.96267 -0.00073 0.00000 0.05033 0.05110 2.01377 A45 1.93735 -0.00038 0.00000 -0.00561 -0.00582 1.93153 A46 1.91045 -0.00170 0.00000 -0.00540 -0.00542 1.90503 A47 1.93799 0.00028 0.00000 0.02017 0.02170 1.95969 A48 1.84473 0.00049 0.00000 0.00989 0.00921 1.85394 A49 1.96124 0.00171 0.00000 -0.01268 -0.01529 1.94596 A50 1.89158 -0.00043 0.00000 -0.01386 -0.01374 1.87783 A51 1.91929 -0.00045 0.00000 0.01169 0.01275 1.93204 A52 1.88993 -0.00075 0.00000 -0.01195 -0.01210 1.87783 A53 1.92610 -0.00016 0.00000 0.01647 0.01775 1.94384 A54 1.87301 -0.00002 0.00000 0.01038 0.01014 1.88315 A55 1.94312 0.00239 0.00000 -0.01170 -0.01362 1.92950 A56 1.90900 -0.00046 0.00000 -0.00282 -0.00250 1.90650 A57 1.92610 -0.00096 0.00000 0.00463 0.00546 1.93156 A58 1.91930 -0.00123 0.00000 0.00166 0.00118 1.92048 A59 1.90936 -0.00039 0.00000 0.00705 0.00862 1.91798 A60 1.85494 0.00054 0.00000 0.00185 0.00154 1.85648 D1 0.62334 -0.00758 0.00000 -0.10479 -0.10702 0.51632 D2 -2.37570 -0.00270 0.00000 -0.16485 -0.16718 -2.54288 D3 2.75364 -0.00416 0.00000 -0.03092 -0.03169 2.72194 D4 -0.24540 0.00072 0.00000 -0.09098 -0.09185 -0.33725 D5 -1.47386 -0.00504 0.00000 -0.04756 -0.04810 -1.52196 D6 1.81029 -0.00017 0.00000 -0.10761 -0.10826 1.70203 D7 0.47437 0.00023 0.00000 0.05712 0.05756 0.53193 D8 2.62713 0.00134 0.00000 0.08820 0.08901 2.71614 D9 -1.61416 0.00087 0.00000 0.09258 0.09341 -1.52075 D10 -1.65704 -0.00215 0.00000 0.00234 0.00121 -1.65583 D11 0.49572 -0.00104 0.00000 0.03342 0.03265 0.52837 D12 2.53762 -0.00151 0.00000 0.03780 0.03705 2.57467 D13 2.59805 -0.00162 0.00000 -0.00062 -0.00112 2.59694 D14 -1.53237 -0.00052 0.00000 0.03046 0.03033 -1.50204 D15 0.50952 -0.00098 0.00000 0.03484 0.03473 0.54425 D16 -1.20377 0.01078 0.00000 0.16957 0.16888 -1.03489 D17 2.21225 -0.00228 0.00000 0.24566 0.24276 2.45501 D18 1.79722 0.00600 0.00000 0.22955 0.22866 2.02587 D19 -1.06995 -0.00706 0.00000 0.30564 0.30253 -0.76741 D20 0.52400 -0.00295 0.00000 -0.11634 -0.11841 0.40559 D21 2.65755 -0.00166 0.00000 -0.06131 -0.06057 2.59698 D22 -1.60157 -0.00001 0.00000 -0.07409 -0.07404 -1.67561 D23 -2.88615 -0.00254 0.00000 -0.21082 -0.21509 -3.10124 D24 -0.75260 -0.00125 0.00000 -0.15579 -0.15725 -0.90984 D25 1.27146 0.00040 0.00000 -0.16856 -0.17072 1.10075 D26 2.84899 0.00913 0.00000 -0.10039 -0.09919 2.74980 D27 -0.02124 0.00069 0.00000 -0.09819 -0.09751 -0.11875 D28 0.01074 0.00003 0.00000 -0.01563 -0.01631 -0.00557 D29 -2.85950 -0.00842 0.00000 -0.01342 -0.01463 -2.87412 D30 0.51202 0.00165 0.00000 0.07546 0.07496 0.58698 D31 2.63580 0.00200 0.00000 0.08051 0.08071 2.71651 D32 -1.61315 0.00199 0.00000 0.08239 0.08264 -1.53051 D33 -1.61734 -0.00058 0.00000 -0.00193 -0.00288 -1.62022 D34 0.50644 -0.00023 0.00000 0.00312 0.00287 0.50930 D35 2.54067 -0.00024 0.00000 0.00500 0.00480 2.54547 D36 2.61189 -0.00007 0.00000 0.01934 0.01821 2.63010 D37 -1.54752 0.00029 0.00000 0.02439 0.02396 -1.52356 D38 0.48672 0.00028 0.00000 0.02627 0.02589 0.51261 D39 -1.06230 0.00202 0.00000 -0.02615 -0.02508 -1.08738 D40 3.07200 0.00053 0.00000 -0.05449 -0.05388 3.01811 D41 1.02749 0.00118 0.00000 -0.06111 -0.06052 0.96698 D42 3.08702 0.00135 0.00000 -0.03357 -0.03316 3.05386 D43 0.93813 -0.00015 0.00000 -0.06190 -0.06196 0.87617 D44 -1.10637 0.00051 0.00000 -0.06852 -0.06859 -1.17496 D45 1.05665 0.00150 0.00000 -0.04054 -0.04027 1.01638 D46 -1.09224 0.00000 0.00000 -0.06887 -0.06907 -1.16132 D47 -3.13675 0.00066 0.00000 -0.07549 -0.07570 3.07073 D48 2.82850 0.00023 0.00000 -0.09442 -0.09180 2.73671 D49 -0.55169 0.00129 0.00000 -0.10039 -0.09650 -0.64819 D50 -1.32598 -0.00133 0.00000 -0.09421 -0.09423 -1.42022 D51 1.57701 -0.00028 0.00000 -0.10019 -0.09894 1.47807 D52 0.70400 0.00052 0.00000 -0.06912 -0.06778 0.63622 D53 -2.67619 0.00158 0.00000 -0.07510 -0.07249 -2.74868 D54 -0.50428 -0.00004 0.00000 0.00645 0.00811 -0.49617 D55 1.62038 -0.00033 0.00000 -0.00103 -0.00085 1.61953 D56 -2.62807 -0.00050 0.00000 0.00223 0.00270 -2.62537 D57 -2.61236 -0.00010 0.00000 -0.01314 -0.01125 -2.62361 D58 -0.48770 -0.00040 0.00000 -0.02062 -0.02021 -0.50792 D59 1.54704 -0.00057 0.00000 -0.01736 -0.01666 1.53037 D60 1.61480 0.00031 0.00000 -0.00554 -0.00409 1.61071 D61 -2.54372 0.00001 0.00000 -0.01302 -0.01306 -2.55678 D62 -0.50898 -0.00015 0.00000 -0.00976 -0.00951 -0.51849 D63 -2.13206 0.00660 0.00000 0.23733 0.23952 -1.89254 D64 1.18106 0.01165 0.00000 0.38435 0.38533 1.56639 D65 1.25245 -0.00575 0.00000 0.21058 0.21062 1.46307 D66 -1.71761 -0.00070 0.00000 0.35760 0.35644 -1.36118 D67 -0.65450 0.00501 0.00000 -0.12779 -0.12316 -0.77767 D68 1.44643 0.00376 0.00000 -0.14829 -0.14692 1.29951 D69 -2.77419 0.00365 0.00000 -0.10649 -0.10412 -2.87831 D70 2.31295 -0.00021 0.00000 -0.28118 -0.27929 2.03366 D71 -1.86930 -0.00147 0.00000 -0.30168 -0.30305 -2.17234 D72 0.19326 -0.00158 0.00000 -0.25988 -0.26024 -0.06698 D73 -0.46245 0.00036 0.00000 0.00849 0.00952 -0.45293 D74 1.62533 0.00020 0.00000 -0.02338 -0.02313 1.60220 D75 -2.61535 -0.00032 0.00000 -0.01237 -0.01186 -2.62721 D76 -2.59627 0.00105 0.00000 -0.00845 -0.00761 -2.60388 D77 -0.50848 0.00090 0.00000 -0.04032 -0.04026 -0.54875 D78 1.53402 0.00037 0.00000 -0.02932 -0.02900 1.50503 D79 1.65684 0.00131 0.00000 -0.02904 -0.02846 1.62838 D80 -2.53856 0.00116 0.00000 -0.06091 -0.06111 -2.59968 D81 -0.49606 0.00064 0.00000 -0.04991 -0.04984 -0.54590 D82 1.06734 -0.00043 0.00000 0.07263 0.07147 1.13881 D83 -1.05133 -0.00059 0.00000 0.08283 0.08275 -0.96858 D84 -3.08236 -0.00032 0.00000 0.07554 0.07515 -3.00722 D85 -1.02141 -0.00045 0.00000 0.10558 0.10508 -0.91633 D86 -3.14007 -0.00062 0.00000 0.11578 0.11636 -3.02372 D87 1.11208 -0.00035 0.00000 0.10849 0.10875 1.22083 D88 -3.06676 0.00010 0.00000 0.09082 0.09004 -2.97672 D89 1.09776 -0.00007 0.00000 0.10101 0.10131 1.19907 D90 -0.93328 0.00020 0.00000 0.09373 0.09371 -0.83956 Item Value Threshold Converged? Maximum Force 0.036632 0.000450 NO RMS Force 0.005720 0.000300 NO Maximum Displacement 0.659869 0.001800 NO RMS Displacement 0.161238 0.001200 NO Predicted change in Energy=-1.707337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156952 -0.061756 0.091836 2 6 0 -0.949230 0.600824 0.819510 3 6 0 -1.638882 1.660615 0.152129 4 6 0 -0.731361 2.818960 -0.241562 5 6 0 0.742661 2.382389 -0.366662 6 6 0 0.820905 0.940341 -0.885252 7 1 0 0.873996 -0.531261 0.788254 8 1 0 -1.186646 0.358652 1.838560 9 1 0 -1.069142 3.324792 -1.161268 10 1 0 1.301336 3.055128 -1.039419 11 1 0 1.858362 0.645685 -1.102809 12 1 0 -0.256930 -0.889781 -0.529499 13 1 0 0.255278 0.900807 -1.839127 14 1 0 1.230540 2.464233 0.623306 15 1 0 -0.827718 3.568401 0.571281 16 6 0 -3.872769 2.953661 0.101276 17 6 0 -2.950296 1.766278 0.280248 18 6 0 -3.727045 0.736236 0.970164 19 6 0 -4.549496 -0.068290 0.043088 20 6 0 -5.185792 1.009632 -0.902002 21 6 0 -5.290836 2.385090 -0.202920 22 1 0 -3.882239 3.594939 0.998547 23 1 0 -3.899317 0.798499 2.026770 24 1 0 -3.993602 -0.803088 -0.567501 25 1 0 -4.514210 1.128072 -1.774509 26 1 0 -5.853923 2.287217 0.741967 27 1 0 -3.530714 3.597092 -0.729437 28 1 0 -5.862926 3.083969 -0.834427 29 1 0 -6.163905 0.672812 -1.272073 30 1 0 -5.313919 -0.643020 0.597992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480595 0.000000 3 C 2.489019 1.429746 0.000000 4 C 3.032949 2.468494 1.523269 0.000000 5 C 2.554823 2.728272 2.542017 1.542395 0.000000 6 C 1.549107 2.480900 2.765051 2.520531 1.534458 7 H 1.104348 2.146334 3.394633 3.855084 3.136948 8 H 2.243445 1.074001 2.177998 3.253814 3.561003 9 H 3.813434 3.370142 2.195245 1.102643 2.191381 10 H 3.507751 3.813695 3.465449 2.196408 1.103312 11 H 2.196007 3.402924 3.851710 3.488773 2.191539 12 H 1.114890 2.126266 2.979753 3.750033 3.425317 13 H 2.159818 2.934140 2.851360 2.684210 2.144943 14 H 2.795653 2.874402 3.016852 2.173220 1.106689 15 H 3.791765 2.980418 2.115023 1.109802 2.180011 16 C 5.033039 3.820835 2.581628 3.162930 4.674132 17 C 3.610014 2.377678 1.321887 2.510796 3.799476 18 C 4.061242 2.785191 2.425713 3.844495 4.947241 19 C 4.706705 3.743322 3.387134 4.795351 5.846422 20 C 5.538998 4.591207 3.757065 4.853020 6.108813 21 C 5.979325 4.804010 3.740012 4.580234 6.035718 22 H 5.523460 4.195154 3.080695 3.473909 4.972300 23 H 4.575733 3.193676 3.060570 4.389025 5.457580 24 H 4.267481 3.628081 3.483160 4.885456 5.711374 25 H 5.169012 4.440271 3.501864 4.418028 5.584804 26 H 6.486213 5.187094 4.301988 5.243159 6.689770 27 H 5.259329 4.247460 2.847127 2.946165 4.457448 28 H 6.855106 5.748559 4.565280 5.172492 6.659189 29 H 6.507923 5.618962 4.845610 5.931309 7.172382 30 H 5.524897 4.543867 4.360209 5.804308 6.838554 6 7 8 9 10 6 C 0.000000 7 H 2.229138 0.000000 8 H 3.433334 2.478172 0.000000 9 H 3.055171 4.737675 4.220280 0.000000 10 H 2.174145 4.047864 4.663025 2.388877 0.000000 11 H 1.100214 2.435220 4.243362 3.968792 2.473806 12 H 2.153517 1.773133 2.833842 4.338369 4.272063 13 H 1.109673 3.055612 3.987288 2.844167 2.524850 14 H 2.183070 3.021145 3.428280 3.035425 1.766020 15 H 3.427265 4.444113 3.469483 1.766171 2.718579 16 C 5.201660 5.928609 4.119161 3.097108 5.299324 17 C 4.032682 4.490208 2.742300 2.836490 4.634548 18 C 4.916104 4.775900 2.711145 4.278793 5.890696 19 C 5.542595 5.493986 3.835982 5.007628 6.720104 20 C 6.007120 6.477063 4.891586 4.730115 6.803364 21 C 6.317140 6.891494 5.011832 4.429917 6.678728 22 H 5.719716 6.300121 4.294810 3.556866 5.595905 23 H 5.548017 5.107514 2.754536 4.955364 6.445206 24 H 5.130301 5.060185 3.875277 5.093566 6.568478 25 H 5.411975 6.193053 4.971816 4.131602 6.170452 26 H 7.001088 7.294577 5.167722 5.252903 7.413551 27 H 5.100901 6.224802 4.751500 2.513953 4.872219 28 H 7.019353 7.815952 6.036539 4.810944 7.167252 29 H 7.000626 7.431472 5.877740 5.744726 7.839603 30 H 6.507158 6.191848 4.424561 6.070968 7.753645 11 12 13 14 15 11 H 0.000000 12 H 2.675967 0.000000 13 H 1.782450 2.276771 0.000000 14 H 2.584715 3.845898 3.075551 0.000000 15 H 4.308117 4.627408 3.754865 2.336305 0.000000 16 C 6.294636 5.314529 5.002015 5.153234 3.141838 17 C 5.127550 3.868406 3.939099 4.252555 2.799587 18 C 5.958372 4.115170 4.876280 5.261553 4.072636 19 C 6.548548 4.407814 5.250499 6.337124 5.230310 20 C 7.056407 5.295301 5.522254 6.753647 5.264093 21 C 7.412581 6.014287 5.969896 6.573983 4.681777 22 H 6.787363 5.965778 5.694716 5.249744 3.084374 23 H 6.555035 4.759389 5.675940 5.573134 4.384693 24 H 6.052353 3.737871 4.751134 6.275753 5.516300 25 H 6.426006 4.873009 4.775337 6.366867 5.004814 26 H 8.097972 6.560203 6.775435 7.087667 5.189730 27 H 6.155676 5.557847 4.778609 5.077679 2.999814 28 H 8.101577 6.878289 6.573283 7.268172 5.250144 29 H 8.024098 6.155117 6.448212 7.840884 6.344862 30 H 7.482987 5.187028 6.272074 7.244695 6.153274 16 17 18 19 20 16 C 0.000000 17 C 1.514221 0.000000 18 C 2.386038 1.462980 0.000000 19 C 3.097344 2.445266 1.477552 0.000000 20 C 2.551440 2.639634 2.389078 1.568433 0.000000 21 C 1.557794 2.468705 2.557399 2.574720 1.546492 22 H 1.102916 2.174505 2.863053 3.844136 3.463402 23 H 2.890149 2.210786 1.072366 2.260321 3.205822 24 H 3.817726 2.899794 2.192028 1.105334 2.195259 25 H 2.694956 2.659918 2.882082 2.176278 1.107393 26 H 2.186230 2.985901 2.642201 2.781793 2.186608 27 H 1.105028 2.169845 3.333420 3.881976 3.076363 28 H 2.203008 3.385591 3.651081 3.525886 2.183106 29 H 3.512501 3.732646 3.312089 2.210248 1.098683 30 H 3.906374 3.390043 2.135188 1.105701 2.235543 21 22 23 24 25 21 C 0.000000 22 H 2.211652 0.000000 23 H 3.070035 2.979532 0.000000 24 H 3.461245 4.669856 3.050280 0.000000 25 H 2.157112 3.764925 3.864768 2.336083 0.000000 26 H 1.104290 2.379812 2.772631 3.837380 3.077515 27 H 2.200953 1.763379 3.945208 4.427423 2.855783 28 H 1.102053 2.746636 4.155188 4.321439 2.555058 29 H 2.199371 4.347475 4.003313 2.717520 1.783591 30 H 3.132323 4.491153 2.473961 1.768398 3.066768 26 27 28 29 30 26 H 0.000000 27 H 3.045997 0.000000 28 H 1.766328 2.390299 0.000000 29 H 2.599759 3.972349 2.468967 0.000000 30 H 2.983056 4.787529 4.030345 2.439474 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450284 -1.458835 0.003948 2 6 0 -1.310180 -0.923471 -0.774325 3 6 0 -0.615964 0.205947 -0.238927 4 6 0 -1.508231 1.423817 -0.036438 5 6 0 -2.994395 1.035410 0.102986 6 6 0 -3.118621 -0.319260 0.812915 7 1 0 -3.158072 -2.007283 -0.642446 8 1 0 -1.050219 -1.308699 -1.742570 9 1 0 -1.184810 2.045997 0.814510 10 1 0 -3.556405 1.804805 0.659290 11 1 0 -4.167908 -0.562202 1.037516 12 1 0 -2.071988 -2.200135 0.745802 13 1 0 -2.580450 -0.236471 1.779814 14 1 0 -3.452942 0.988116 -0.903125 15 1 0 -1.373069 2.051585 -0.941590 16 6 0 1.643623 1.453117 -0.299285 17 6 0 0.700487 0.269203 -0.340622 18 6 0 1.473037 -0.860298 -0.858024 19 6 0 2.251757 -1.543341 0.195639 20 6 0 2.885412 -0.356541 1.001847 21 6 0 3.039917 0.906708 0.123231 22 1 0 1.691891 1.963653 -1.275731 23 1 0 1.675632 -0.948104 -1.907412 24 1 0 1.663228 -2.176345 0.884626 25 1 0 2.192860 -0.106308 1.828935 26 1 0 3.626485 0.668770 -0.781634 27 1 0 1.293108 2.211467 0.423994 28 1 0 3.609680 1.675902 0.669337 29 1 0 3.845319 -0.656419 1.444289 30 1 0 3.018305 -2.203070 -0.251280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9395026 0.5729822 0.4980483 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 408.9996207683 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 -0.021532 0.009693 0.006701 Ang= -2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.135396908580 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 1.0031 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 0.006301479 0.005046111 0.000357212 2 6 -0.025613222 0.002409612 -0.014456927 3 6 0.073707954 0.001496735 0.008923365 4 6 -0.000891688 -0.004689675 -0.011127180 5 6 -0.001675528 -0.000594976 0.001094116 6 6 -0.000778179 -0.002143119 0.000280582 7 1 0.002459909 0.001956680 -0.001636632 8 1 -0.003814294 -0.008056090 -0.002444472 9 1 -0.000439874 -0.001933775 -0.001291751 10 1 -0.001148507 0.000927987 -0.000178469 11 1 0.000392873 0.000174143 0.000778104 12 1 -0.001017010 -0.001716131 0.003421769 13 1 0.002551954 -0.001203332 -0.002138425 14 1 0.000706126 -0.001156444 -0.000270298 15 1 0.000249671 0.001159317 -0.000718994 16 6 0.000584393 -0.001432954 -0.003891918 17 6 -0.068786546 0.016737319 0.040677598 18 6 0.032170374 -0.010452003 -0.014428295 19 6 -0.002624192 -0.001653410 0.001832399 20 6 -0.000774769 -0.002582895 0.002596469 21 6 0.001433845 0.002652285 -0.002843821 22 1 -0.001061929 -0.000043056 0.000682728 23 1 -0.010972618 0.006374423 -0.002256503 24 1 0.001988305 0.000664855 0.001125145 25 1 -0.001844779 -0.001497808 -0.002396955 26 1 -0.001079048 -0.000059357 -0.000134437 27 1 0.000678836 -0.001153095 -0.000060114 28 1 0.000847386 0.000581712 -0.000258249 29 1 -0.000422426 0.000011764 0.001103534 30 1 -0.001128497 0.000175176 -0.002339581 ------------------------------------------------------------------- Cartesian Forces: Max 0.073707954 RMS 0.012919950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053133991 RMS 0.005384002 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 --- -0.02735 0.00060 0.00104 0.00194 0.00262 Eigenvalues --- 0.00360 0.00759 0.01180 0.01574 0.02343 Eigenvalues --- 0.02520 0.02617 0.03049 0.03053 0.03103 Eigenvalues --- 0.03152 0.03156 0.03268 0.03294 0.03340 Eigenvalues --- 0.03427 0.03457 0.03913 0.04025 0.04255 Eigenvalues --- 0.04560 0.04993 0.05820 0.06001 0.06625 Eigenvalues --- 0.06684 0.06835 0.06872 0.06908 0.07289 Eigenvalues --- 0.07357 0.07438 0.07483 0.07818 0.08152 Eigenvalues --- 0.08424 0.09141 0.09350 0.09484 0.09616 Eigenvalues --- 0.09882 0.10792 0.12700 0.14320 0.15435 Eigenvalues --- 0.16395 0.16828 0.22456 0.24135 0.24465 Eigenvalues --- 0.24536 0.24980 0.25243 0.25305 0.25402 Eigenvalues --- 0.25419 0.25432 0.25439 0.25455 0.25490 Eigenvalues --- 0.26079 0.26343 0.26948 0.27087 0.27461 Eigenvalues --- 0.27504 0.31525 0.31739 0.34542 0.34600 Eigenvalues --- 0.34785 0.34935 0.36488 0.38255 0.40142 Eigenvalues --- 0.40818 0.46695 0.47483 0.75914 Eigenvectors required to have negative eigenvalues: A38 D66 A11 D19 D64 1 -0.29140 -0.26950 -0.26324 -0.26067 -0.22376 D70 A39 D65 D71 D67 1 0.22287 0.21915 -0.21805 0.19048 0.17273 RFO step: Lambda0=2.284741422D-03 Lambda=-3.97752361D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.12659739 RMS(Int)= 0.00740421 Iteration 2 RMS(Cart)= 0.01896931 RMS(Int)= 0.00164934 Iteration 3 RMS(Cart)= 0.00020091 RMS(Int)= 0.00164503 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00164503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79792 0.00453 0.00000 0.02135 0.02086 2.81877 R2 2.92739 -0.00173 0.00000 -0.00632 -0.00559 2.92180 R3 2.08692 -0.00027 0.00000 -0.00232 -0.00232 2.08460 R4 2.10684 -0.00025 0.00000 0.00179 0.00179 2.10862 R5 2.70183 -0.01490 0.00000 -0.06358 -0.06446 2.63737 R6 2.02957 0.00034 0.00000 0.00794 0.00794 2.03751 R7 2.87856 -0.00171 0.00000 -0.03212 -0.03301 2.84555 R8 2.49801 0.05313 0.00000 0.08938 0.08938 2.58739 R9 2.91470 0.00015 0.00000 -0.00031 -0.00001 2.91469 R10 2.08369 0.00033 0.00000 0.00117 0.00117 2.08486 R11 2.09722 0.00023 0.00000 0.00461 0.00461 2.10183 R12 2.89971 -0.00043 0.00000 -0.00052 0.00061 2.90031 R13 2.08496 0.00009 0.00000 0.00047 0.00047 2.08543 R14 2.09134 -0.00002 0.00000 0.00044 0.00044 2.09178 R15 2.07910 0.00017 0.00000 0.00050 0.00050 2.07960 R16 2.09698 0.00058 0.00000 0.00452 0.00452 2.10150 R17 2.86146 -0.00207 0.00000 -0.02969 -0.02929 2.83218 R18 2.94380 0.00088 0.00000 0.01208 0.01212 2.95592 R19 2.08421 0.00054 0.00000 -0.00103 -0.00103 2.08318 R20 2.08820 -0.00042 0.00000 0.00043 0.00043 2.08863 R21 2.76463 -0.01248 0.00000 -0.05369 -0.05245 2.71218 R22 2.79217 0.00108 0.00000 0.01446 0.01363 2.80580 R23 2.02648 -0.00009 0.00000 0.00830 0.00830 2.03478 R24 2.96391 -0.00034 0.00000 0.00968 0.00842 2.97233 R25 2.08878 -0.00006 0.00000 -0.00581 -0.00581 2.08297 R26 2.08947 -0.00049 0.00000 -0.00405 -0.00405 2.08542 R27 2.92245 0.00368 0.00000 0.01636 0.01685 2.93929 R28 2.09267 0.00061 0.00000 0.00308 0.00308 2.09575 R29 2.07621 0.00000 0.00000 -0.00233 -0.00233 2.07388 R30 2.08681 0.00044 0.00000 0.00060 0.00060 2.08741 R31 2.08258 0.00008 0.00000 -0.00237 -0.00237 2.08021 A1 1.91848 0.00185 0.00000 0.02539 0.02227 1.94075 A2 1.94488 0.00015 0.00000 -0.00061 0.00038 1.94527 A3 1.90595 -0.00131 0.00000 -0.02187 -0.02115 1.88479 A4 1.97630 0.00028 0.00000 0.00456 0.00454 1.98084 A5 1.86297 -0.00129 0.00000 -0.00883 -0.00706 1.85591 A6 1.85119 0.00009 0.00000 -0.00162 -0.00209 1.84909 A7 2.05182 0.00015 0.00000 0.00574 0.00180 2.05362 A8 2.13008 -0.00292 0.00000 -0.04249 -0.04069 2.08939 A9 2.09834 0.00258 0.00000 0.03738 0.03946 2.13780 A10 1.97897 0.00914 0.00000 0.10850 0.10626 2.08523 A11 2.08581 -0.01860 0.00000 -0.13662 -0.13720 1.94862 A12 2.15954 0.01165 0.00000 0.04588 0.04770 2.20724 A13 1.95529 -0.00292 0.00000 -0.01929 -0.02190 1.93338 A14 1.96266 0.00091 0.00000 0.00681 0.00708 1.96974 A15 1.84678 0.00072 0.00000 0.00118 0.00238 1.84916 A16 1.93366 0.00238 0.00000 0.02449 0.02546 1.95912 A17 1.91083 -0.00103 0.00000 -0.01122 -0.01080 1.90003 A18 1.84889 -0.00007 0.00000 -0.00295 -0.00324 1.84565 A19 1.91999 0.00153 0.00000 0.00896 0.00867 1.92866 A20 1.93991 0.00048 0.00000 0.00104 0.00090 1.94080 A21 1.90479 -0.00151 0.00000 -0.00827 -0.00795 1.89684 A22 1.91891 -0.00101 0.00000 -0.00416 -0.00336 1.91556 A23 1.92766 -0.00002 0.00000 -0.00163 -0.00227 1.92540 A24 1.85160 0.00048 0.00000 0.00371 0.00365 1.85525 A25 1.95294 0.00028 0.00000 0.01431 0.01176 1.96470 A26 1.93439 0.00135 0.00000 0.00628 0.00685 1.94123 A27 1.87619 -0.00125 0.00000 -0.00934 -0.00843 1.86776 A28 1.94615 -0.00017 0.00000 -0.00088 -0.00034 1.94581 A29 1.87340 0.00035 0.00000 -0.00456 -0.00370 1.86970 A30 1.87667 -0.00069 0.00000 -0.00751 -0.00790 1.86877 A31 1.86653 -0.00285 0.00000 -0.03902 -0.03859 1.82794 A32 1.94444 0.00114 0.00000 0.02342 0.02243 1.96688 A33 1.93571 0.00039 0.00000 -0.00034 0.00016 1.93587 A34 1.94256 0.00053 0.00000 0.00991 0.01175 1.95432 A35 1.92570 0.00078 0.00000 0.00476 0.00258 1.92829 A36 1.85010 0.00010 0.00000 0.00238 0.00234 1.85244 A37 2.28578 0.01087 0.00000 0.07327 0.07126 2.35704 A38 2.11315 -0.01641 0.00000 -0.11044 -0.11446 1.99869 A39 1.85917 0.00709 0.00000 0.06296 0.06206 1.92122 A40 1.96385 0.00395 0.00000 0.00130 0.00133 1.96518 A41 2.10490 -0.00113 0.00000 0.00080 -0.00529 2.09961 A42 2.16568 -0.00456 0.00000 -0.04901 -0.05444 2.11124 A43 1.80255 -0.00117 0.00000 -0.02303 -0.02419 1.77836 A44 2.01377 -0.00096 0.00000 0.00930 0.00988 2.02365 A45 1.93153 0.00177 0.00000 0.00358 0.00346 1.93499 A46 1.90503 0.00078 0.00000 0.00312 0.00410 1.90913 A47 1.95969 -0.00057 0.00000 -0.00219 -0.00254 1.95714 A48 1.85394 0.00010 0.00000 0.00858 0.00835 1.86229 A49 1.94596 0.00154 0.00000 0.02822 0.02825 1.97420 A50 1.87783 -0.00166 0.00000 -0.01919 -0.01900 1.85883 A51 1.93204 0.00063 0.00000 0.00355 0.00326 1.93530 A52 1.87783 0.00042 0.00000 -0.00908 -0.00924 1.86859 A53 1.94384 -0.00069 0.00000 -0.00470 -0.00469 1.93916 A54 1.88315 -0.00035 0.00000 -0.00075 -0.00079 1.88237 A55 1.92950 0.00122 0.00000 0.00994 0.00843 1.93793 A56 1.90650 -0.00138 0.00000 -0.01132 -0.01077 1.89573 A57 1.93156 0.00057 0.00000 0.00540 0.00579 1.93735 A58 1.92048 -0.00014 0.00000 -0.00194 -0.00068 1.91980 A59 1.91798 -0.00052 0.00000 -0.00487 -0.00523 1.91275 A60 1.85648 0.00019 0.00000 0.00233 0.00210 1.85858 D1 0.51632 -0.00741 0.00000 -0.11906 -0.11799 0.39833 D2 -2.54288 -0.00483 0.00000 -0.12978 -0.12818 -2.67106 D3 2.72194 -0.00554 0.00000 -0.09441 -0.09444 2.62750 D4 -0.33725 -0.00296 0.00000 -0.10513 -0.10463 -0.44189 D5 -1.52196 -0.00615 0.00000 -0.11022 -0.10958 -1.63154 D6 1.70203 -0.00357 0.00000 -0.12094 -0.11978 1.58225 D7 0.53193 -0.00011 0.00000 0.00913 0.00926 0.54120 D8 2.71614 0.00090 0.00000 0.02345 0.02313 2.73927 D9 -1.52075 0.00008 0.00000 0.01235 0.01239 -1.50836 D10 -1.65583 -0.00197 0.00000 -0.01337 -0.01273 -1.66856 D11 0.52837 -0.00096 0.00000 0.00095 0.00114 0.52951 D12 2.57467 -0.00178 0.00000 -0.01015 -0.00960 2.56507 D13 2.59694 -0.00142 0.00000 -0.00836 -0.00821 2.58873 D14 -1.50204 -0.00041 0.00000 0.00596 0.00565 -1.49639 D15 0.54425 -0.00123 0.00000 -0.00514 -0.00508 0.53917 D16 -1.03489 0.00922 0.00000 0.15944 0.15972 -0.87517 D17 2.45501 0.00020 0.00000 0.09640 0.09938 2.55439 D18 2.02587 0.00642 0.00000 0.16604 0.16620 2.19207 D19 -0.76741 -0.00260 0.00000 0.10299 0.10587 -0.66155 D20 0.40559 -0.00436 0.00000 -0.09936 -0.10203 0.30356 D21 2.59698 -0.00277 0.00000 -0.07650 -0.07988 2.51710 D22 -1.67561 -0.00195 0.00000 -0.07587 -0.07873 -1.75434 D23 -3.10124 -0.00186 0.00000 -0.07425 -0.07124 3.11070 D24 -0.90984 -0.00027 0.00000 -0.05138 -0.04909 -0.95893 D25 1.10075 0.00054 0.00000 -0.05076 -0.04794 1.05281 D26 2.74980 0.00918 0.00000 0.09022 0.08564 2.83544 D27 -0.11875 0.00036 0.00000 -0.05352 -0.05246 -0.17121 D28 -0.00557 0.00063 0.00000 0.01300 0.01193 0.00636 D29 -2.87412 -0.00818 0.00000 -0.13075 -0.12617 -3.00029 D30 0.58698 0.00193 0.00000 0.04163 0.03988 0.62687 D31 2.71651 0.00202 0.00000 0.04319 0.04220 2.75871 D32 -1.53051 0.00197 0.00000 0.04329 0.04235 -1.48816 D33 -1.62022 0.00111 0.00000 0.02828 0.02769 -1.59253 D34 0.50930 0.00119 0.00000 0.02984 0.03001 0.53931 D35 2.54547 0.00114 0.00000 0.02995 0.03016 2.57563 D36 2.63010 0.00041 0.00000 0.02431 0.02337 2.65347 D37 -1.52356 0.00049 0.00000 0.02587 0.02569 -1.49787 D38 0.51261 0.00044 0.00000 0.02597 0.02584 0.53845 D39 -1.08738 0.00337 0.00000 0.02255 0.02228 -1.06510 D40 3.01811 0.00151 0.00000 0.00409 0.00438 3.02249 D41 0.96698 0.00223 0.00000 0.01644 0.01633 0.98330 D42 3.05386 0.00243 0.00000 0.01806 0.01762 3.07148 D43 0.87617 0.00057 0.00000 -0.00040 -0.00029 0.87589 D44 -1.17496 0.00129 0.00000 0.01195 0.01167 -1.16330 D45 1.01638 0.00246 0.00000 0.01700 0.01651 1.03289 D46 -1.16132 0.00061 0.00000 -0.00146 -0.00139 -1.16271 D47 3.07073 0.00132 0.00000 0.01089 0.01056 3.08129 D48 2.73671 -0.00311 0.00000 -0.11274 -0.11858 2.61813 D49 -0.64819 0.00173 0.00000 -0.00648 -0.00597 -0.65416 D50 -1.42022 -0.00362 0.00000 -0.11183 -0.11621 -1.53643 D51 1.47807 0.00122 0.00000 -0.00557 -0.00360 1.47447 D52 0.63622 -0.00252 0.00000 -0.09411 -0.09851 0.53770 D53 -2.74868 0.00232 0.00000 0.01215 0.01410 -2.73459 D54 -0.49617 0.00019 0.00000 0.00807 0.00667 -0.48950 D55 1.61953 -0.00011 0.00000 0.00463 0.00413 1.62365 D56 -2.62537 -0.00037 0.00000 0.00382 0.00355 -2.62181 D57 -2.62361 0.00031 0.00000 -0.00139 -0.00270 -2.62631 D58 -0.50792 0.00002 0.00000 -0.00484 -0.00525 -0.51317 D59 1.53037 -0.00024 0.00000 -0.00564 -0.00582 1.52455 D60 1.61071 -0.00063 0.00000 -0.01349 -0.01468 1.59603 D61 -2.55678 -0.00092 0.00000 -0.01694 -0.01722 -2.57401 D62 -0.51849 -0.00118 0.00000 -0.01774 -0.01780 -0.53629 D63 -1.89254 0.00569 0.00000 0.13547 0.12896 -1.76359 D64 1.56639 0.01199 0.00000 0.29247 0.28801 1.85440 D65 1.46307 -0.00274 0.00000 0.01413 0.01631 1.47938 D66 -1.36118 0.00355 0.00000 0.17113 0.17536 -1.18582 D67 -0.77767 0.00380 0.00000 0.01193 0.00955 -0.76812 D68 1.29951 0.00346 0.00000 0.00521 0.00346 1.30297 D69 -2.87831 0.00427 0.00000 0.02599 0.02457 -2.85374 D70 2.03366 -0.00195 0.00000 -0.14041 -0.14015 1.89351 D71 -2.17234 -0.00228 0.00000 -0.14713 -0.14624 -2.31858 D72 -0.06698 -0.00148 0.00000 -0.12635 -0.12513 -0.19211 D73 -0.45293 -0.00003 0.00000 0.02124 0.02219 -0.43074 D74 1.60220 0.00034 0.00000 0.01442 0.01493 1.61713 D75 -2.62721 -0.00072 0.00000 0.00411 0.00461 -2.62260 D76 -2.60388 0.00137 0.00000 0.02185 0.02225 -2.58163 D77 -0.54875 0.00173 0.00000 0.01503 0.01499 -0.53376 D78 1.50503 0.00068 0.00000 0.00472 0.00467 1.50970 D79 1.62838 0.00109 0.00000 0.01054 0.01079 1.63916 D80 -2.59968 0.00146 0.00000 0.00372 0.00353 -2.59615 D81 -0.54590 0.00040 0.00000 -0.00658 -0.00679 -0.55269 D82 1.13881 -0.00303 0.00000 -0.01938 -0.01894 1.11987 D83 -0.96858 -0.00201 0.00000 -0.01042 -0.01048 -0.97906 D84 -3.00722 -0.00185 0.00000 -0.00923 -0.00954 -3.01676 D85 -0.91633 -0.00215 0.00000 -0.00647 -0.00594 -0.92227 D86 -3.02372 -0.00113 0.00000 0.00249 0.00252 -3.02120 D87 1.22083 -0.00097 0.00000 0.00368 0.00345 1.22429 D88 -2.97672 -0.00159 0.00000 0.00266 0.00320 -2.97353 D89 1.19907 -0.00056 0.00000 0.01163 0.01166 1.21073 D90 -0.83956 -0.00040 0.00000 0.01282 0.01259 -0.82697 Item Value Threshold Converged? Maximum Force 0.053134 0.000450 NO RMS Force 0.005384 0.000300 NO Maximum Displacement 0.581413 0.001800 NO RMS Displacement 0.137261 0.001200 NO Predicted change in Energy=-2.777355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005954 -0.064507 0.113697 2 6 0 -1.118516 0.657810 0.776109 3 6 0 -1.628703 1.788381 0.136330 4 6 0 -0.684519 2.863097 -0.333706 5 6 0 0.760884 2.329314 -0.403322 6 6 0 0.771306 0.863404 -0.857793 7 1 0 0.657436 -0.561100 0.852510 8 1 0 -1.460612 0.338169 1.747358 9 1 0 -1.003669 3.329540 -1.281209 10 1 0 1.377961 2.936402 -1.087800 11 1 0 1.796431 0.501910 -1.029524 12 1 0 -0.428876 -0.881459 -0.509680 13 1 0 0.241736 0.819646 -1.834692 14 1 0 1.222604 2.424497 0.598192 15 1 0 -0.733767 3.669100 0.431158 16 6 0 -3.963361 3.041118 0.209394 17 6 0 -2.975170 1.922563 0.345365 18 6 0 -3.597345 0.788266 0.966767 19 6 0 -4.317777 -0.071405 -0.006102 20 6 0 -5.069001 0.994122 -0.886045 21 6 0 -5.315484 2.337004 -0.140924 22 1 0 -4.041505 3.652990 1.123026 23 1 0 -3.902590 0.833487 1.998363 24 1 0 -3.685931 -0.700880 -0.653796 25 1 0 -4.405503 1.216416 -1.746444 26 1 0 -5.870256 2.152646 0.796307 27 1 0 -3.666875 3.733430 -0.599551 28 1 0 -5.952100 2.989864 -0.757572 29 1 0 -6.006827 0.583765 -1.281628 30 1 0 -5.016793 -0.750464 0.511673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491631 0.000000 3 C 2.470994 1.395636 0.000000 4 C 3.041017 2.506658 1.505799 0.000000 5 C 2.562734 2.777972 2.508776 1.542388 0.000000 6 C 1.546149 2.506658 2.757518 2.528412 1.534778 7 H 1.103122 2.155362 3.355504 3.864334 3.153143 8 H 2.231997 1.078204 2.174117 3.362797 3.677652 9 H 3.805871 3.374002 2.185235 1.103262 2.210154 10 H 3.511616 3.859862 3.443323 2.197239 1.103562 11 H 2.198543 3.432423 3.840022 3.494922 2.191779 12 H 1.115835 2.120897 2.997492 3.757395 3.425770 13 H 2.152565 2.948348 2.884773 2.699370 2.144162 14 H 2.812492 2.938313 2.957687 2.167469 1.106922 15 H 3.819396 3.055306 2.103554 1.112242 2.173790 16 C 5.040786 3.754260 2.650531 3.328280 4.816697 17 C 3.590156 2.287423 1.369188 2.567649 3.831981 18 C 3.799831 2.489571 2.359112 3.805352 4.821424 19 C 4.325397 3.373260 3.272646 4.681793 5.631522 20 C 5.279712 4.299092 3.675833 4.798107 6.000276 21 C 5.843782 4.612503 3.737675 4.664737 6.082036 22 H 5.587527 4.199443 3.204988 3.743708 5.210067 23 H 4.431148 3.045625 3.090235 4.462492 5.454684 24 H 3.824139 3.237636 3.324591 4.670424 5.386927 25 H 4.955991 4.180861 3.403322 4.307332 5.452896 26 H 6.317561 4.981363 4.308019 5.354767 6.741093 27 H 5.331296 4.224454 2.911852 3.118108 4.649203 28 H 6.751793 5.581594 4.575411 5.286127 6.754700 29 H 6.206507 5.304276 4.757066 5.866930 7.044165 30 H 5.084970 4.153279 4.250385 5.704480 6.610885 6 7 8 9 10 6 C 0.000000 7 H 2.228748 0.000000 8 H 3.470467 2.468919 0.000000 9 H 3.067840 4.738049 4.281275 0.000000 10 H 2.172153 4.064047 4.779794 2.421595 0.000000 11 H 1.100477 2.443226 4.283248 3.987405 2.470883 12 H 2.146198 1.771515 2.765175 4.319509 4.263207 13 H 1.112066 3.049643 3.995107 2.856036 2.515851 14 H 2.181874 3.049243 3.587896 3.050826 1.768828 15 H 3.434904 4.472983 3.654557 1.766450 2.702494 16 C 5.319624 5.894178 3.991869 3.326388 5.497581 17 C 4.074984 4.429628 2.601879 2.917558 4.693781 18 C 4.734953 4.465088 2.318952 4.270671 5.795637 19 C 5.243855 5.072451 3.377243 4.916873 6.531340 20 C 5.841838 6.183314 4.515037 4.705025 6.736206 21 C 6.303524 6.712801 4.735081 4.569150 6.786609 22 H 5.904963 6.317577 4.247216 3.887598 5.896767 23 H 5.477575 4.904252 2.504316 5.038811 6.467679 24 H 4.728167 4.599276 3.434707 4.881851 6.249895 25 H 5.264378 5.962171 4.652995 4.031652 6.069647 26 H 6.964807 7.069536 4.862283 5.420777 7.529992 27 H 5.291615 6.265073 4.680104 2.778570 5.130693 28 H 7.052381 7.673831 5.786159 4.987640 7.337691 29 H 6.797126 7.090674 5.468377 5.707090 7.752906 30 H 6.162962 5.687610 3.918988 5.997168 7.552759 11 12 13 14 15 11 H 0.000000 12 H 2.671317 0.000000 13 H 1.779418 2.258126 0.000000 14 H 2.583617 3.857993 3.075154 0.000000 15 H 4.308896 4.656793 3.768961 2.324720 0.000000 16 C 6.415426 5.328814 5.176491 5.236947 3.297547 17 C 5.164954 3.882944 4.039499 4.235230 2.842823 18 C 5.758472 3.873897 4.752652 5.103432 4.097092 19 C 6.225723 4.004165 4.992682 6.106597 5.198818 20 C 6.884549 5.018986 5.397620 6.620667 5.261634 21 C 7.398413 5.862885 6.004491 6.580315 4.805611 22 H 6.974545 6.023126 5.926389 5.430976 3.379360 23 H 6.461956 4.614976 5.645169 5.546117 4.531918 24 H 5.625315 3.265240 4.374138 5.952241 5.384155 25 H 6.283986 4.663071 4.664981 6.215495 4.923338 26 H 8.052123 6.365534 6.786419 7.100833 5.368099 27 H 6.362021 5.638255 5.029209 5.201433 3.109602 28 H 8.142703 6.749415 6.650838 7.323532 5.394946 29 H 7.807758 5.818618 6.277424 7.693289 6.344926 30 H 7.096743 4.702054 5.968484 7.001282 6.154945 16 17 18 19 20 16 C 0.000000 17 C 1.498724 0.000000 18 C 2.404771 1.435225 0.000000 19 C 3.140040 2.429409 1.484767 0.000000 20 C 2.571502 2.600481 2.375092 1.572891 0.000000 21 C 1.564205 2.425965 2.564677 2.610369 1.555407 22 H 1.102369 2.176282 2.903160 3.901586 3.487362 23 H 2.842136 2.186000 1.076758 2.238099 3.115466 24 H 3.850275 2.895851 2.202641 1.102259 2.199967 25 H 2.711149 2.630620 2.863206 2.166788 1.109023 26 H 2.184056 2.939015 2.656447 2.828508 2.194196 27 H 1.105256 2.156516 3.336491 3.905461 3.090605 28 H 2.211953 3.349286 3.655852 3.550646 2.186174 29 H 3.526682 3.691941 3.301924 2.215649 1.097450 30 H 3.946795 3.367634 2.142343 1.103556 2.236051 21 22 23 24 25 21 C 0.000000 22 H 2.225401 0.000000 23 H 2.972100 2.955522 0.000000 24 H 3.485286 4.715900 3.071671 0.000000 25 H 2.159045 3.781963 3.797780 2.321140 0.000000 26 H 1.104609 2.387908 2.656470 3.875137 3.080197 27 H 2.208677 1.764678 3.900562 4.434682 2.862917 28 H 1.100800 2.761658 4.055321 4.332192 2.552440 29 H 2.202954 4.366348 3.904934 2.725993 1.783407 30 H 3.169788 4.551412 2.441433 1.769737 3.056368 26 27 28 29 30 26 H 0.000000 27 H 3.049948 0.000000 28 H 1.766967 2.408343 0.000000 29 H 2.607270 3.982586 2.463117 0.000000 30 H 3.039320 4.812733 4.059044 2.444639 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313854 -1.454599 -0.103237 2 6 0 -1.137123 -0.837593 -0.781154 3 6 0 -0.614060 0.334205 -0.232432 4 6 0 -1.537963 1.479632 0.086677 5 6 0 -3.003294 1.001423 0.142184 6 6 0 -3.085676 -0.411041 0.736913 7 1 0 -2.950986 -2.001234 -0.818870 8 1 0 -0.766018 -1.262772 -1.699864 9 1 0 -1.242554 2.027524 0.997575 10 1 0 -3.626490 1.692710 0.735142 11 1 0 -4.129490 -0.721063 0.896252 12 1 0 -1.935446 -2.218961 0.616239 13 1 0 -2.599779 -0.374313 1.736536 14 1 0 -3.418554 1.011247 -0.883846 15 1 0 -1.427455 2.203731 -0.750312 16 6 0 1.765181 1.498961 -0.321139 17 6 0 0.743995 0.404275 -0.391969 18 6 0 1.350637 -0.805246 -0.870418 19 6 0 1.997900 -1.586429 0.213711 20 6 0 2.749138 -0.463101 1.018548 21 6 0 3.075069 0.790669 0.157666 22 1 0 1.903840 2.014297 -1.285722 23 1 0 1.700632 -0.872378 -1.886491 24 1 0 1.316998 -2.128155 0.890380 25 1 0 2.058306 -0.135573 1.821921 26 1 0 3.661955 0.496682 -0.730759 27 1 0 1.459891 2.277219 0.401842 28 1 0 3.708147 1.481059 0.735884 29 1 0 3.654028 -0.861627 1.494728 30 1 0 2.693273 -2.335334 -0.202740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9135333 0.5974745 0.5147094 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 411.1356972702 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 -0.022308 0.006119 0.005721 Ang= -2.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112913675962 A.U. after 18 cycles NFock= 17 Conv=0.54D-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 0.001836685 0.000685539 -0.000443851 2 6 0.000208316 -0.010429993 -0.006602908 3 6 0.013250807 0.015521165 0.003671237 4 6 -0.000880973 -0.004013194 -0.005716244 5 6 -0.000760071 -0.000240656 0.000399308 6 6 -0.003290254 -0.000677791 -0.000883061 7 1 0.002800711 0.002447962 -0.001041716 8 1 -0.000665668 -0.005756952 -0.000644362 9 1 0.000623671 -0.002880343 -0.001009001 10 1 -0.001097173 0.001037325 -0.000061546 11 1 0.000254107 0.000036861 0.001648100 12 1 -0.000339483 -0.002240266 0.003387947 13 1 0.002898977 -0.001027005 -0.001555109 14 1 0.001041224 -0.001196347 -0.000286850 15 1 -0.000046445 0.001736008 -0.001468960 16 6 0.000078598 -0.001655019 -0.006627644 17 6 -0.017449807 0.018545892 0.027312784 18 6 0.015799570 -0.012378672 -0.006247614 19 6 -0.003488728 0.001782707 0.000804599 20 6 0.000253009 -0.000756033 0.000974678 21 6 0.001408091 0.000313923 -0.001764972 22 1 -0.001526395 -0.000888941 0.000445311 23 1 -0.008845907 0.002948538 -0.001751820 24 1 0.001703259 0.000656353 0.001076745 25 1 -0.002616019 -0.001140442 -0.002545407 26 1 -0.001114262 -0.000557789 -0.000721552 27 1 0.000355823 -0.000467070 0.000204654 28 1 0.001208408 0.000845331 -0.000392151 29 1 -0.000718883 -0.000097042 0.001558590 30 1 -0.000881188 -0.000154045 -0.001719186 ------------------------------------------------------------------- Cartesian Forces: Max 0.027312784 RMS 0.005556303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017876838 RMS 0.002492328 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 --- -0.03040 0.00058 0.00109 0.00203 0.00271 Eigenvalues --- 0.00351 0.00684 0.01314 0.01629 0.02430 Eigenvalues --- 0.02598 0.02989 0.03050 0.03054 0.03139 Eigenvalues --- 0.03155 0.03257 0.03280 0.03330 0.03381 Eigenvalues --- 0.03439 0.03741 0.04021 0.04102 0.04523 Eigenvalues --- 0.04651 0.05447 0.05836 0.06180 0.06634 Eigenvalues --- 0.06703 0.06834 0.06870 0.06994 0.07306 Eigenvalues --- 0.07358 0.07437 0.07484 0.07854 0.08360 Eigenvalues --- 0.08438 0.09185 0.09480 0.09500 0.09664 Eigenvalues --- 0.09945 0.11227 0.12738 0.14438 0.15459 Eigenvalues --- 0.16391 0.16826 0.22829 0.24136 0.24473 Eigenvalues --- 0.24537 0.25012 0.25246 0.25375 0.25402 Eigenvalues --- 0.25425 0.25432 0.25445 0.25456 0.25507 Eigenvalues --- 0.26077 0.26440 0.26983 0.27107 0.27461 Eigenvalues --- 0.27504 0.31523 0.31769 0.34538 0.34607 Eigenvalues --- 0.34783 0.34938 0.36988 0.38358 0.40462 Eigenvalues --- 0.41064 0.46865 0.47614 0.76092 Eigenvectors required to have negative eigenvalues: A38 D64 A11 D66 D19 1 -0.27864 -0.27289 -0.26785 -0.26736 -0.24578 D70 A39 D63 D71 D65 1 0.22858 0.20972 -0.20042 0.19534 -0.19490 RFO step: Lambda0=7.953752735D-04 Lambda=-1.93876860D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14331577 RMS(Int)= 0.00789949 Iteration 2 RMS(Cart)= 0.02475515 RMS(Int)= 0.00257476 Iteration 3 RMS(Cart)= 0.00019727 RMS(Int)= 0.00257314 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00257314 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00257314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81877 0.00165 0.00000 -0.00189 -0.00278 2.81600 R2 2.92180 -0.00162 0.00000 -0.00619 -0.00685 2.91494 R3 2.08460 -0.00015 0.00000 0.00416 0.00416 2.08876 R4 2.10862 -0.00012 0.00000 -0.00166 -0.00166 2.10696 R5 2.63737 0.01222 0.00000 0.05041 0.05097 2.68834 R6 2.03751 0.00134 0.00000 0.00451 0.00451 2.04202 R7 2.84555 -0.00133 0.00000 -0.03191 -0.03208 2.81347 R8 2.58739 0.01788 0.00000 0.00994 0.00994 2.59733 R9 2.91469 0.00045 0.00000 -0.00454 -0.00480 2.90989 R10 2.08486 -0.00053 0.00000 0.00956 0.00956 2.09442 R11 2.10183 0.00025 0.00000 -0.00170 -0.00170 2.10014 R12 2.90031 0.00057 0.00000 0.00815 0.00958 2.90989 R13 2.08543 0.00000 0.00000 0.00220 0.00220 2.08763 R14 2.09178 0.00007 0.00000 -0.00003 -0.00003 2.09175 R15 2.07960 -0.00003 0.00000 0.00387 0.00387 2.08347 R16 2.10150 0.00003 0.00000 -0.00189 -0.00189 2.09961 R17 2.83218 -0.00071 0.00000 -0.02477 -0.02455 2.80763 R18 2.95592 0.00086 0.00000 -0.00331 -0.00355 2.95237 R19 2.08318 -0.00002 0.00000 0.00129 0.00129 2.08447 R20 2.08863 -0.00035 0.00000 0.00448 0.00448 2.09311 R21 2.71218 0.00216 0.00000 0.00755 0.00832 2.72050 R22 2.80580 0.00113 0.00000 0.00691 0.00671 2.81252 R23 2.03478 0.00095 0.00000 0.00547 0.00547 2.04025 R24 2.97233 -0.00032 0.00000 -0.01080 -0.01138 2.96095 R25 2.08297 -0.00003 0.00000 0.00405 0.00405 2.08701 R26 2.08542 -0.00015 0.00000 -0.00060 -0.00060 2.08482 R27 2.93929 0.00051 0.00000 -0.00026 -0.00017 2.93912 R28 2.09575 0.00018 0.00000 0.00174 0.00174 2.09749 R29 2.07388 0.00009 0.00000 0.00241 0.00241 2.07629 R30 2.08741 0.00004 0.00000 0.00172 0.00172 2.08913 R31 2.08021 0.00002 0.00000 0.00130 0.00130 2.08151 A1 1.94075 0.00048 0.00000 0.01000 0.00795 1.94870 A2 1.94527 0.00061 0.00000 -0.00072 0.00040 1.94566 A3 1.88479 -0.00039 0.00000 0.00417 0.00376 1.88856 A4 1.98084 -0.00161 0.00000 -0.02953 -0.03051 1.95033 A5 1.85591 0.00116 0.00000 0.02796 0.03000 1.88591 A6 1.84909 -0.00021 0.00000 -0.00975 -0.00978 1.83931 A7 2.05362 0.00185 0.00000 0.00493 0.00526 2.05887 A8 2.08939 -0.00485 0.00000 -0.04189 -0.04254 2.04685 A9 2.13780 0.00285 0.00000 0.03510 0.03502 2.17282 A10 2.08523 -0.00242 0.00000 0.05826 0.05258 2.13781 A11 1.94862 0.00346 0.00000 -0.06144 -0.07074 1.87787 A12 2.20724 0.00046 0.00000 0.06475 0.05685 2.26409 A13 1.93338 0.00125 0.00000 -0.01401 -0.01420 1.91918 A14 1.96974 -0.00068 0.00000 -0.02938 -0.02943 1.94031 A15 1.84916 0.00037 0.00000 0.03825 0.03790 1.88706 A16 1.95912 -0.00099 0.00000 -0.00445 -0.00666 1.95247 A17 1.90003 -0.00032 0.00000 0.01939 0.02072 1.92075 A18 1.84565 0.00042 0.00000 -0.00441 -0.00405 1.84160 A19 1.92866 0.00275 0.00000 0.01777 0.01772 1.94638 A20 1.94080 -0.00128 0.00000 -0.01296 -0.01293 1.92787 A21 1.89684 -0.00034 0.00000 0.00503 0.00505 1.90189 A22 1.91556 -0.00068 0.00000 -0.00829 -0.00851 1.90704 A23 1.92540 -0.00111 0.00000 -0.00451 -0.00433 1.92107 A24 1.85525 0.00053 0.00000 0.00230 0.00229 1.85754 A25 1.96470 0.00000 0.00000 0.01482 0.01338 1.97807 A26 1.94123 -0.00026 0.00000 -0.01133 -0.01088 1.93036 A27 1.86776 0.00054 0.00000 0.01293 0.01302 1.88078 A28 1.94581 -0.00024 0.00000 -0.01646 -0.01643 1.92938 A29 1.86970 0.00055 0.00000 0.01231 0.01282 1.88252 A30 1.86877 -0.00055 0.00000 -0.01128 -0.01137 1.85740 A31 1.82794 0.00025 0.00000 0.00259 0.00191 1.82985 A32 1.96688 -0.00002 0.00000 -0.00428 -0.00371 1.96317 A33 1.93587 0.00011 0.00000 -0.00721 -0.00739 1.92848 A34 1.95432 -0.00015 0.00000 -0.00539 -0.00496 1.94936 A35 1.92829 -0.00079 0.00000 0.00721 0.00716 1.93545 A36 1.85244 0.00056 0.00000 0.00690 0.00680 1.85925 A37 2.35704 0.00141 0.00000 0.02548 0.01550 2.37253 A38 1.99869 -0.00185 0.00000 -0.11839 -0.12680 1.87189 A39 1.92122 0.00116 0.00000 0.11840 0.11110 2.03233 A40 1.96518 0.00188 0.00000 0.01096 0.00792 1.97311 A41 2.09961 0.00013 0.00000 -0.00363 -0.00486 2.09475 A42 2.11124 -0.00431 0.00000 -0.05644 -0.05800 2.05324 A43 1.77836 0.00121 0.00000 0.05522 0.05212 1.83048 A44 2.02365 -0.00117 0.00000 -0.03521 -0.03470 1.98895 A45 1.93499 0.00036 0.00000 -0.00101 -0.00001 1.93497 A46 1.90913 0.00043 0.00000 -0.01136 -0.00904 1.90009 A47 1.95714 -0.00127 0.00000 -0.00936 -0.00981 1.94734 A48 1.86229 0.00035 0.00000 0.00192 0.00116 1.86346 A49 1.97420 -0.00046 0.00000 0.02784 0.02420 1.99841 A50 1.85883 0.00017 0.00000 0.00008 0.00085 1.85968 A51 1.93530 0.00051 0.00000 -0.00516 -0.00389 1.93141 A52 1.86859 0.00048 0.00000 -0.00205 -0.00093 1.86766 A53 1.93916 -0.00002 0.00000 -0.00890 -0.00810 1.93106 A54 1.88237 -0.00069 0.00000 -0.01328 -0.01387 1.86850 A55 1.93793 0.00195 0.00000 0.02032 0.01952 1.95745 A56 1.89573 -0.00058 0.00000 -0.00528 -0.00510 1.89063 A57 1.93735 -0.00053 0.00000 -0.00635 -0.00601 1.93133 A58 1.91980 -0.00073 0.00000 -0.00541 -0.00553 1.91427 A59 1.91275 -0.00060 0.00000 -0.00779 -0.00718 1.90558 A60 1.85858 0.00041 0.00000 0.00368 0.00351 1.86209 D1 0.39833 -0.00319 0.00000 -0.08564 -0.08264 0.31569 D2 -2.67106 -0.00116 0.00000 -0.05899 -0.05618 -2.72724 D3 2.62750 -0.00447 0.00000 -0.11770 -0.11668 2.51083 D4 -0.44189 -0.00244 0.00000 -0.09105 -0.09022 -0.53210 D5 -1.63154 -0.00463 0.00000 -0.12740 -0.12604 -1.75759 D6 1.58225 -0.00259 0.00000 -0.10075 -0.09958 1.48267 D7 0.54120 -0.00016 0.00000 -0.00042 0.00000 0.54119 D8 2.73927 -0.00068 0.00000 -0.01982 -0.02018 2.71909 D9 -1.50836 -0.00117 0.00000 -0.03185 -0.03209 -1.54045 D10 -1.66856 -0.00009 0.00000 0.01606 0.01719 -1.65137 D11 0.52951 -0.00061 0.00000 -0.00334 -0.00299 0.52652 D12 2.56507 -0.00109 0.00000 -0.01537 -0.01490 2.55017 D13 2.58873 0.00031 0.00000 0.02630 0.02732 2.61604 D14 -1.49639 -0.00022 0.00000 0.00690 0.00714 -1.48925 D15 0.53917 -0.00070 0.00000 -0.00512 -0.00477 0.53440 D16 -0.87517 0.00560 0.00000 0.12337 0.12310 -0.75208 D17 2.55439 0.00045 0.00000 -0.09124 -0.08412 2.47028 D18 2.19207 0.00316 0.00000 0.09247 0.09102 2.28309 D19 -0.66155 -0.00198 0.00000 -0.12213 -0.11620 -0.77774 D20 0.30356 -0.00372 0.00000 -0.08546 -0.08693 0.21663 D21 2.51710 -0.00457 0.00000 -0.12598 -0.12849 2.38862 D22 -1.75434 -0.00420 0.00000 -0.12342 -0.12651 -1.88085 D23 3.11070 0.00267 0.00000 0.14121 0.14737 -3.02511 D24 -0.95893 0.00182 0.00000 0.10068 0.10581 -0.85312 D25 1.05281 0.00219 0.00000 0.10324 0.10779 1.16060 D26 2.83544 0.00492 0.00000 0.23491 0.22498 3.06042 D27 -0.17121 -0.00278 0.00000 -0.04619 -0.04161 -0.21281 D28 0.00636 -0.00013 0.00000 0.00565 0.00106 0.00742 D29 -3.00029 -0.00784 0.00000 -0.27545 -0.26553 3.01737 D30 0.62687 0.00017 0.00000 0.02154 0.02175 0.64862 D31 2.75871 0.00034 0.00000 0.01443 0.01418 2.77289 D32 -1.48816 0.00005 0.00000 0.01284 0.01257 -1.47559 D33 -1.59253 0.00087 0.00000 0.07552 0.07620 -1.51633 D34 0.53931 0.00103 0.00000 0.06840 0.06863 0.60794 D35 2.57563 0.00074 0.00000 0.06681 0.06702 2.64265 D36 2.65347 0.00113 0.00000 0.07134 0.07208 2.72556 D37 -1.49787 0.00130 0.00000 0.06423 0.06451 -1.43335 D38 0.53845 0.00101 0.00000 0.06264 0.06291 0.60135 D39 -1.06510 -0.00002 0.00000 0.01172 0.01119 -1.05391 D40 3.02249 0.00052 0.00000 0.02834 0.02836 3.05085 D41 0.98330 0.00098 0.00000 0.04355 0.04343 1.02674 D42 3.07148 0.00021 0.00000 0.02177 0.02151 3.09299 D43 0.87589 0.00074 0.00000 0.03839 0.03868 0.91457 D44 -1.16330 0.00120 0.00000 0.05360 0.05375 -1.10955 D45 1.03289 0.00062 0.00000 0.02656 0.02626 1.05915 D46 -1.16271 0.00115 0.00000 0.04318 0.04344 -1.11927 D47 3.08129 0.00161 0.00000 0.05839 0.05851 3.13980 D48 2.61813 -0.00528 0.00000 -0.18604 -0.19246 2.42567 D49 -0.65416 0.00202 0.00000 0.07333 0.07870 -0.57546 D50 -1.53643 -0.00532 0.00000 -0.19338 -0.19939 -1.73582 D51 1.47447 0.00198 0.00000 0.06599 0.07177 1.54624 D52 0.53770 -0.00454 0.00000 -0.19240 -0.19826 0.33944 D53 -2.73459 0.00276 0.00000 0.06696 0.07290 -2.66168 D54 -0.48950 -0.00019 0.00000 -0.02554 -0.02456 -0.51406 D55 1.62365 -0.00026 0.00000 -0.02299 -0.02256 1.60109 D56 -2.62181 -0.00041 0.00000 -0.02530 -0.02474 -2.64655 D57 -2.62631 -0.00023 0.00000 -0.01894 -0.01847 -2.64478 D58 -0.51317 -0.00030 0.00000 -0.01639 -0.01647 -0.52963 D59 1.52455 -0.00046 0.00000 -0.01870 -0.01865 1.50591 D60 1.59603 -0.00032 0.00000 -0.02888 -0.02853 1.56750 D61 -2.57401 -0.00039 0.00000 -0.02633 -0.02653 -2.60053 D62 -0.53629 -0.00055 0.00000 -0.02865 -0.02870 -0.56499 D63 -1.76359 0.00189 0.00000 0.04794 0.04335 -1.72024 D64 1.85440 0.00783 0.00000 0.16493 0.16187 2.01627 D65 1.47938 -0.00398 0.00000 -0.16086 -0.16015 1.31922 D66 -1.18582 0.00196 0.00000 -0.04387 -0.04164 -1.22745 D67 -0.76812 0.00227 0.00000 0.09787 0.09586 -0.67226 D68 1.30297 0.00301 0.00000 0.10315 0.10101 1.40398 D69 -2.85374 0.00290 0.00000 0.07846 0.07731 -2.77643 D70 1.89351 -0.00234 0.00000 -0.00362 -0.00388 1.88963 D71 -2.31858 -0.00160 0.00000 0.00166 0.00127 -2.31731 D72 -0.19211 -0.00171 0.00000 -0.02303 -0.02243 -0.21454 D73 -0.43074 0.00037 0.00000 0.02434 0.02385 -0.40689 D74 1.61713 0.00081 0.00000 0.03730 0.03699 1.65412 D75 -2.62260 0.00035 0.00000 0.01877 0.01894 -2.60366 D76 -2.58163 0.00085 0.00000 0.03998 0.03966 -2.54197 D77 -0.53376 0.00129 0.00000 0.05294 0.05280 -0.48096 D78 1.50970 0.00083 0.00000 0.03441 0.03475 1.54445 D79 1.63916 0.00091 0.00000 0.05075 0.04991 1.68907 D80 -2.59615 0.00135 0.00000 0.06372 0.06305 -2.53310 D81 -0.55269 0.00090 0.00000 0.04518 0.04500 -0.50770 D82 1.11987 -0.00122 0.00000 -0.05284 -0.05298 1.06689 D83 -0.97906 -0.00127 0.00000 -0.05580 -0.05555 -1.03461 D84 -3.01676 -0.00099 0.00000 -0.05255 -0.05245 -3.06921 D85 -0.92227 -0.00147 0.00000 -0.06727 -0.06732 -0.98959 D86 -3.02120 -0.00152 0.00000 -0.07023 -0.06988 -3.09108 D87 1.22429 -0.00124 0.00000 -0.06698 -0.06678 1.15750 D88 -2.97353 -0.00092 0.00000 -0.04519 -0.04582 -3.01934 D89 1.21073 -0.00097 0.00000 -0.04815 -0.04838 1.16235 D90 -0.82697 -0.00069 0.00000 -0.04490 -0.04528 -0.87225 Item Value Threshold Converged? Maximum Force 0.017877 0.000450 NO RMS Force 0.002492 0.000300 NO Maximum Displacement 0.642880 0.001800 NO RMS Displacement 0.160918 0.001200 NO Predicted change in Energy=-1.590824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177776 -0.068965 0.157187 2 6 0 -1.200483 0.726561 0.893248 3 6 0 -1.632408 1.953640 0.317461 4 6 0 -0.686676 2.924554 -0.298582 5 6 0 0.693488 2.267752 -0.485370 6 6 0 0.564553 0.787408 -0.889210 7 1 0 0.523868 -0.567006 0.851010 8 1 0 -1.491278 0.374255 1.872533 9 1 0 -1.086758 3.322915 -1.252320 10 1 0 1.276339 2.805880 -1.254215 11 1 0 1.556206 0.358425 -1.108667 12 1 0 -0.699372 -0.895283 -0.379711 13 1 0 -0.014056 0.741803 -1.836627 14 1 0 1.264511 2.355548 0.458802 15 1 0 -0.602603 3.802077 0.378153 16 6 0 -4.023254 3.100341 0.305445 17 6 0 -2.982784 2.067593 0.546807 18 6 0 -3.446973 0.785725 1.009262 19 6 0 -4.072671 -0.030327 -0.066682 20 6 0 -4.878831 0.996484 -0.933196 21 6 0 -5.273256 2.302007 -0.185499 22 1 0 -4.246872 3.692906 1.208544 23 1 0 -3.840426 0.682367 2.009344 24 1 0 -3.345734 -0.551346 -0.714603 25 1 0 -4.215560 1.291035 -1.773007 26 1 0 -5.894765 2.053802 0.694439 27 1 0 -3.684928 3.818577 -0.466893 28 1 0 -5.896225 2.924074 -0.847479 29 1 0 -5.765113 0.519953 -1.374359 30 1 0 -4.731031 -0.805628 0.360645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490161 0.000000 3 C 2.496512 1.422607 0.000000 4 C 3.070482 2.552573 1.488822 0.000000 5 C 2.575311 2.804101 2.480523 1.539848 0.000000 6 C 1.542522 2.509225 2.764559 2.545939 1.539847 7 H 1.105324 2.156036 3.359741 3.870138 3.138556 8 H 2.205480 1.080592 2.220951 3.444582 3.730715 9 H 3.783887 3.370081 2.153336 1.108319 2.207002 10 H 3.517277 3.881985 3.414277 2.186492 1.104726 11 H 2.189005 3.426737 3.840027 3.503109 2.185934 12 H 1.114954 2.121772 3.077818 3.820719 3.457746 13 H 2.158574 2.976585 2.954269 2.753616 2.157553 14 H 2.837152 2.986393 2.928079 2.168993 1.106904 15 H 3.900548 3.175151 2.116814 1.111345 2.186248 16 C 4.985397 3.734753 2.651644 3.395365 4.854508 17 C 3.547500 2.257207 1.374446 2.592523 3.823667 18 C 3.484849 2.250261 2.266111 3.728844 4.644754 19 C 3.901514 3.121508 3.168371 4.500006 5.307799 20 C 4.942067 4.115701 3.608262 4.657719 5.733010 21 C 5.630529 4.498133 3.691897 4.630018 5.974372 22 H 5.640440 4.263695 3.264123 3.941673 5.413646 23 H 4.172528 2.866517 3.058422 4.505559 5.412339 24 H 3.320943 2.969905 3.205557 4.396082 4.931042 25 H 4.677494 4.064264 3.388477 4.158766 5.168243 26 H 6.121988 4.882353 4.280167 5.372940 6.696476 27 H 5.272814 4.193210 2.882020 3.133228 4.644989 28 H 6.532097 5.468929 4.525369 5.238385 6.632209 29 H 5.823297 5.101037 4.690092 5.721007 6.749713 30 H 4.616946 3.885362 4.149324 5.541267 6.291805 6 7 8 9 10 6 C 0.000000 7 H 2.205551 0.000000 8 H 3.467616 2.447508 0.000000 9 H 3.047535 4.706336 4.315430 0.000000 10 H 2.171197 4.046547 4.832086 2.418999 0.000000 11 H 1.102526 2.400516 4.263210 3.974178 2.467700 12 H 2.165305 1.766000 2.703968 4.324893 4.285650 13 H 1.111066 3.037389 4.009381 2.855563 2.502946 14 H 2.183149 3.040346 3.676756 3.064670 1.771261 15 H 3.472275 4.536675 3.843550 1.767044 2.680944 16 C 5.274925 5.867146 4.037105 3.331543 5.532172 17 C 4.035421 4.396620 2.617161 2.899587 4.682828 18 C 4.438078 4.197916 2.176990 4.137958 5.613735 19 C 4.780072 4.717876 3.253895 4.643882 6.169782 20 C 5.447575 5.900597 4.442387 4.460262 6.423635 21 C 6.072004 6.550743 4.717530 4.439270 6.655316 22 H 5.999358 6.405829 4.364359 4.022320 6.112107 23 H 5.274134 4.685055 2.373215 5.019325 6.429728 24 H 4.136798 4.174352 3.314969 4.516858 5.738092 25 H 4.887149 5.727126 4.642431 3.766836 5.720564 26 H 6.770117 6.934840 4.857930 5.340172 7.469109 27 H 5.236833 6.219660 4.706205 2.759178 5.124412 28 H 6.805052 7.502673 5.770927 4.842926 7.185059 29 H 6.353863 6.759070 5.369283 5.455134 7.404184 30 H 5.669489 5.283121 3.764828 5.738227 7.193000 11 12 13 14 15 11 H 0.000000 12 H 2.681566 0.000000 13 H 1.772745 2.296151 0.000000 14 H 2.555493 3.889453 3.083489 0.000000 15 H 4.327797 4.759088 3.823208 2.363274 0.000000 16 C 6.375593 5.242389 5.121019 5.342162 3.492646 17 C 5.124869 3.853705 4.031355 4.257956 2.949940 18 C 5.449771 3.507754 4.459364 4.996542 4.193700 19 C 5.737693 3.496467 4.494579 5.869757 5.189082 20 C 6.468973 4.620931 4.954501 6.444018 5.279879 21 C 7.160398 5.583976 5.728843 6.569657 4.937906 22 H 7.082650 6.013217 5.991561 5.720663 3.739273 23 H 6.241039 4.250033 5.425507 5.591432 4.782978 24 H 5.001198 2.689549 3.745831 5.575058 5.260340 25 H 5.884249 4.368620 4.237728 6.012100 4.897579 26 H 7.851271 6.069843 6.535317 7.169505 5.582426 27 H 6.313003 5.580467 4.981767 5.243502 3.196107 28 H 7.886031 6.466341 6.351427 7.301077 5.504134 29 H 7.327919 5.352938 5.773869 7.493031 6.363580 30 H 6.560735 4.100053 5.428848 6.778584 6.186693 16 17 18 19 20 16 C 0.000000 17 C 1.485733 0.000000 18 C 2.486948 1.439625 0.000000 19 C 3.153094 2.442435 1.488319 0.000000 20 C 2.586979 2.632998 2.422350 1.566869 0.000000 21 C 1.562328 2.416088 2.657420 2.625891 1.555317 22 H 1.103053 2.162743 3.021797 3.939417 3.501016 23 H 2.963663 2.189386 1.079653 2.207204 3.136158 24 H 3.851539 2.929459 2.183969 1.104400 2.189508 25 H 2.762342 2.739401 2.930374 2.162859 1.109942 26 H 2.179246 2.915753 2.774675 2.871049 2.190716 27 H 1.107624 2.141620 3.381397 3.889032 3.099525 28 H 2.206427 3.341516 3.744177 3.558578 2.181294 29 H 3.537544 3.718524 3.335575 2.208435 1.098728 30 H 3.969962 3.368445 2.145207 1.103240 2.223393 21 22 23 24 25 21 C 0.000000 22 H 2.220680 0.000000 23 H 3.081164 3.141627 0.000000 24 H 3.483807 4.745968 3.030949 0.000000 25 H 2.158927 3.828787 3.849335 2.295906 0.000000 26 H 1.105518 2.380444 2.798234 3.907653 3.080557 27 H 2.214035 1.771627 3.998967 4.390061 2.894127 28 H 1.101487 2.745668 4.172888 4.312911 2.519534 29 H 2.197959 4.363951 3.896182 2.726968 1.776120 30 H 3.201512 4.603276 2.392804 1.771966 3.035487 26 27 28 29 30 26 H 0.000000 27 H 3.057204 0.000000 28 H 1.770561 2.415536 0.000000 29 H 2.578648 4.003946 2.464669 0.000000 30 H 3.105163 4.812736 4.089978 2.415933 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159325 -1.438141 -0.165889 2 6 0 -1.060837 -0.751697 -0.902569 3 6 0 -0.586097 0.487348 -0.389537 4 6 0 -1.501780 1.548073 0.113430 5 6 0 -2.924130 0.980955 0.276005 6 6 0 -2.898059 -0.472614 0.783533 7 1 0 -2.856225 -1.944642 -0.858369 8 1 0 -0.746755 -1.186172 -1.840793 9 1 0 -1.123036 1.989511 1.056858 10 1 0 -3.509430 1.601648 0.977848 11 1 0 -3.921418 -0.831413 0.982437 12 1 0 -1.710368 -2.252092 0.449776 13 1 0 -2.366264 -0.483467 1.759004 14 1 0 -3.446102 1.033654 -0.698677 15 1 0 -1.505152 2.379815 -0.623646 16 6 0 1.863215 1.501922 -0.337322 17 6 0 0.777538 0.512360 -0.559758 18 6 0 1.188317 -0.821583 -0.912430 19 6 0 1.717397 -1.593532 0.244835 20 6 0 2.540877 -0.553948 1.079236 21 6 0 3.042318 0.673499 0.266251 22 1 0 2.160689 2.017567 -1.265947 23 1 0 1.619905 -1.015031 -1.882977 24 1 0 0.933507 -2.028540 0.889803 25 1 0 1.858297 -0.166648 1.864128 26 1 0 3.687694 0.331831 -0.563763 27 1 0 1.531896 2.289123 0.367926 28 1 0 3.669250 1.305570 0.914878 29 1 0 3.377795 -1.045704 1.593964 30 1 0 2.349108 -2.430866 -0.097148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8099670 0.6406952 0.5514155 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 414.0803010120 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.015897 0.002337 0.009814 Ang= -2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955109509379E-01 A.U. after 17 cycles NFock= 16 Conv=0.95D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550493 -0.001830095 -0.003153567 2 6 -0.021506969 -0.013938062 -0.000976653 3 6 -0.011542282 0.016111898 0.007976947 4 6 0.000328623 -0.001106299 -0.002628552 5 6 0.000979431 -0.001214129 -0.000659490 6 6 -0.002412669 0.001478771 -0.002168702 7 1 0.001192254 0.001981972 0.000114228 8 1 0.006813575 0.003486281 0.005251625 9 1 0.001319299 -0.002027756 0.000053519 10 1 -0.000315651 0.000756592 0.000375644 11 1 0.000284165 0.000094792 0.001307521 12 1 0.000778236 -0.001161388 0.001226471 13 1 0.001564562 -0.000213034 -0.000590878 14 1 0.000387686 -0.001174853 -0.000286712 15 1 0.000845018 0.000551972 -0.001175767 16 6 -0.001059629 -0.003928299 -0.005976753 17 6 0.014364268 0.019603850 0.003407141 18 6 0.016616350 -0.019115000 0.001643641 19 6 -0.004641768 0.003106324 -0.003792837 20 6 0.002329871 0.001962239 -0.000673407 21 6 0.001534829 -0.001682332 0.000198351 22 1 -0.001408047 -0.000636559 -0.000040689 23 1 -0.002271833 0.000500571 0.000730826 24 1 0.000543497 -0.000277093 0.000908510 25 1 -0.001978660 -0.000692303 -0.001629917 26 1 -0.000547814 -0.000734317 -0.000933212 27 1 -0.000964718 -0.000389486 0.000775086 28 1 0.000866920 0.000828641 0.000031949 29 1 -0.000897269 -0.000192266 0.001789671 30 1 -0.000650782 -0.000150635 -0.001103994 ------------------------------------------------------------------- Cartesian Forces: Max 0.021506969 RMS 0.005424558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022800469 RMS 0.003909170 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 --- -0.05894 0.00059 0.00107 0.00204 0.00305 Eigenvalues --- 0.00384 0.00814 0.01275 0.01681 0.02418 Eigenvalues --- 0.02610 0.02998 0.03049 0.03054 0.03142 Eigenvalues --- 0.03158 0.03269 0.03296 0.03367 0.03397 Eigenvalues --- 0.03477 0.03693 0.04027 0.04091 0.04528 Eigenvalues --- 0.04641 0.05685 0.05839 0.06401 0.06638 Eigenvalues --- 0.06753 0.06837 0.06873 0.07021 0.07350 Eigenvalues --- 0.07369 0.07449 0.07509 0.07999 0.08416 Eigenvalues --- 0.08620 0.09192 0.09511 0.09565 0.09867 Eigenvalues --- 0.10184 0.11732 0.12916 0.14567 0.15564 Eigenvalues --- 0.16446 0.16865 0.23422 0.24139 0.24488 Eigenvalues --- 0.24544 0.25051 0.25248 0.25402 0.25410 Eigenvalues --- 0.25432 0.25433 0.25455 0.25469 0.25664 Eigenvalues --- 0.26091 0.26793 0.27068 0.27163 0.27470 Eigenvalues --- 0.27506 0.31534 0.31860 0.34561 0.34636 Eigenvalues --- 0.34781 0.35038 0.37007 0.38408 0.40754 Eigenvalues --- 0.41314 0.46865 0.47695 0.76363 Eigenvectors required to have negative eigenvalues: A38 A11 D19 A39 D65 1 -0.35409 -0.32147 -0.25392 0.23453 -0.21664 D66 D23 A12 D67 A10 1 -0.18404 0.17907 0.17496 0.17053 0.15950 RFO step: Lambda0=1.748957173D-02 Lambda=-1.33172969D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10695253 RMS(Int)= 0.00989611 Iteration 2 RMS(Cart)= 0.01570367 RMS(Int)= 0.00093766 Iteration 3 RMS(Cart)= 0.00031412 RMS(Int)= 0.00088469 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00088469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81600 0.00228 0.00000 0.01072 0.01046 2.82646 R2 2.91494 0.00140 0.00000 -0.01134 -0.01193 2.90301 R3 2.08876 -0.00006 0.00000 0.00122 0.00122 2.08998 R4 2.10696 -0.00009 0.00000 -0.00523 -0.00523 2.10172 R5 2.68834 0.00562 0.00000 -0.02997 -0.02963 2.65870 R6 2.04202 0.00179 0.00000 0.01248 0.01248 2.05450 R7 2.81347 0.00090 0.00000 0.02261 0.02312 2.83659 R8 2.59733 -0.02238 0.00000 0.01614 0.01614 2.61347 R9 2.90989 0.00080 0.00000 0.00085 0.00100 2.91090 R10 2.09442 -0.00125 0.00000 -0.00922 -0.00922 2.08520 R11 2.10014 -0.00022 0.00000 0.00290 0.00290 2.10304 R12 2.90989 0.00045 0.00000 -0.00716 -0.00729 2.90260 R13 2.08763 -0.00006 0.00000 -0.00020 -0.00020 2.08743 R14 2.09175 -0.00014 0.00000 0.00124 0.00124 2.09298 R15 2.08347 -0.00004 0.00000 0.00134 0.00134 2.08481 R16 2.09961 -0.00030 0.00000 -0.00281 -0.00281 2.09680 R17 2.80763 -0.00082 0.00000 0.00609 0.00571 2.81334 R18 2.95237 -0.00017 0.00000 0.01278 0.01282 2.96519 R19 2.08447 -0.00009 0.00000 -0.00196 -0.00196 2.08251 R20 2.09311 -0.00109 0.00000 -0.00700 -0.00700 2.08610 R21 2.72050 0.01020 0.00000 0.00968 0.00869 2.72919 R22 2.81252 0.00377 0.00000 0.00824 0.00878 2.82129 R23 2.04025 0.00146 0.00000 0.00831 0.00831 2.04856 R24 2.96095 0.00001 0.00000 0.00818 0.00915 2.97010 R25 2.08701 -0.00004 0.00000 -0.01157 -0.01157 2.07544 R26 2.08482 0.00007 0.00000 0.00132 0.00132 2.08615 R27 2.93912 -0.00146 0.00000 0.00212 0.00185 2.94098 R28 2.09749 -0.00013 0.00000 -0.00332 -0.00332 2.09416 R29 2.07629 0.00009 0.00000 -0.00043 -0.00043 2.07586 R30 2.08913 -0.00027 0.00000 -0.00092 -0.00092 2.08821 R31 2.08151 -0.00004 0.00000 -0.00125 -0.00125 2.08026 A1 1.94870 0.00055 0.00000 0.00657 0.00572 1.95442 A2 1.94566 -0.00034 0.00000 -0.00450 -0.00455 1.94112 A3 1.88856 0.00034 0.00000 -0.00654 -0.00607 1.88249 A4 1.95033 -0.00137 0.00000 -0.00915 -0.00825 1.94208 A5 1.88591 0.00074 0.00000 0.01320 0.01278 1.89869 A6 1.83931 0.00015 0.00000 0.00075 0.00066 1.83997 A7 2.05887 -0.00292 0.00000 0.04667 0.04698 2.10585 A8 2.04685 0.00076 0.00000 -0.05699 -0.05720 1.98965 A9 2.17282 0.00173 0.00000 0.01194 0.01166 2.18448 A10 2.13781 0.00316 0.00000 -0.05082 -0.05148 2.08633 A11 1.87787 -0.02087 0.00000 0.07114 0.07118 1.94905 A12 2.26409 0.01802 0.00000 -0.02253 -0.02236 2.24173 A13 1.91918 -0.00181 0.00000 0.03558 0.03517 1.95435 A14 1.94031 0.00132 0.00000 0.03966 0.04097 1.98128 A15 1.88706 0.00112 0.00000 -0.02700 -0.02722 1.85984 A16 1.95247 -0.00144 0.00000 -0.04275 -0.04391 1.90855 A17 1.92075 0.00085 0.00000 -0.01100 -0.01049 1.91026 A18 1.84160 0.00016 0.00000 0.00359 0.00319 1.84479 A19 1.94638 0.00078 0.00000 -0.00977 -0.01100 1.93538 A20 1.92787 -0.00059 0.00000 -0.00014 0.00065 1.92852 A21 1.90189 0.00033 0.00000 0.00416 0.00413 1.90602 A22 1.90704 -0.00011 0.00000 0.00832 0.00801 1.91505 A23 1.92107 -0.00057 0.00000 0.00094 0.00200 1.92307 A24 1.85754 0.00013 0.00000 -0.00319 -0.00340 1.85415 A25 1.97807 0.00108 0.00000 -0.02898 -0.02822 1.94986 A26 1.93036 -0.00078 0.00000 0.00415 0.00407 1.93443 A27 1.88078 0.00041 0.00000 0.01318 0.01271 1.89350 A28 1.92938 -0.00087 0.00000 0.00062 0.00051 1.92988 A29 1.88252 0.00010 0.00000 0.01465 0.01426 1.89678 A30 1.85740 0.00006 0.00000 -0.00123 -0.00117 1.85623 A31 1.82985 -0.00058 0.00000 -0.00484 -0.00744 1.82241 A32 1.96317 -0.00032 0.00000 0.01445 0.01600 1.97917 A33 1.92848 0.00169 0.00000 0.02683 0.02642 1.95491 A34 1.94936 0.00029 0.00000 0.00142 0.00092 1.95028 A35 1.93545 -0.00127 0.00000 -0.04195 -0.03987 1.89557 A36 1.85925 0.00018 0.00000 0.00335 0.00240 1.86165 A37 2.37253 0.01837 0.00000 0.05013 0.05111 2.42365 A38 1.87189 -0.02280 0.00000 0.04726 0.04816 1.92006 A39 2.03233 0.00406 0.00000 -0.10026 -0.10253 1.92980 A40 1.97311 -0.00472 0.00000 -0.01331 -0.01977 1.95334 A41 2.09475 0.00139 0.00000 -0.02393 -0.02567 2.06908 A42 2.05324 0.00054 0.00000 -0.03240 -0.03337 2.01988 A43 1.83048 0.00229 0.00000 -0.04058 -0.04238 1.78810 A44 1.98895 -0.00004 0.00000 0.03588 0.03664 2.02558 A45 1.93497 -0.00114 0.00000 -0.01050 -0.01120 1.92377 A46 1.90009 -0.00090 0.00000 0.02499 0.02533 1.92542 A47 1.94734 -0.00044 0.00000 -0.01550 -0.01539 1.93195 A48 1.86346 0.00020 0.00000 0.00556 0.00547 1.86893 A49 1.99841 0.00184 0.00000 -0.02953 -0.03148 1.96693 A50 1.85968 0.00044 0.00000 0.01129 0.01177 1.87146 A51 1.93141 -0.00111 0.00000 0.00399 0.00460 1.93601 A52 1.86766 -0.00101 0.00000 0.01160 0.01218 1.87984 A53 1.93106 -0.00029 0.00000 0.00363 0.00414 1.93519 A54 1.86850 0.00006 0.00000 0.00158 0.00121 1.86971 A55 1.95745 0.00045 0.00000 -0.00635 -0.00730 1.95014 A56 1.89063 0.00068 0.00000 0.00611 0.00628 1.89690 A57 1.93133 -0.00084 0.00000 -0.00455 -0.00413 1.92720 A58 1.91427 -0.00005 0.00000 -0.00276 -0.00323 1.91103 A59 1.90558 -0.00038 0.00000 0.00928 0.01031 1.91589 A60 1.86209 0.00015 0.00000 -0.00160 -0.00174 1.86035 D1 0.31569 -0.00190 0.00000 -0.04230 -0.04376 0.27193 D2 -2.72724 0.00257 0.00000 -0.06018 -0.06083 -2.78807 D3 2.51083 -0.00355 0.00000 -0.05282 -0.05378 2.45704 D4 -0.53210 0.00092 0.00000 -0.07070 -0.07086 -0.60296 D5 -1.75759 -0.00336 0.00000 -0.05827 -0.05902 -1.81660 D6 1.48267 0.00111 0.00000 -0.07615 -0.07609 1.40658 D7 0.54119 -0.00003 0.00000 0.04473 0.04406 0.58525 D8 2.71909 -0.00098 0.00000 0.02688 0.02692 2.74600 D9 -1.54045 -0.00109 0.00000 0.03521 0.03516 -1.50530 D10 -1.65137 0.00105 0.00000 0.05269 0.05205 -1.59932 D11 0.52652 0.00010 0.00000 0.03483 0.03490 0.56143 D12 2.55017 -0.00001 0.00000 0.04317 0.04314 2.59331 D13 2.61604 0.00118 0.00000 0.04894 0.04822 2.66427 D14 -1.48925 0.00024 0.00000 0.03108 0.03108 -1.45817 D15 0.53440 0.00012 0.00000 0.03942 0.03932 0.57372 D16 -0.75208 0.00156 0.00000 0.07608 0.07526 -0.67682 D17 2.47028 -0.00289 0.00000 0.10262 0.10289 2.57317 D18 2.28309 -0.00335 0.00000 0.09136 0.09049 2.37358 D19 -0.77774 -0.00780 0.00000 0.11790 0.11812 -0.65962 D20 0.21663 -0.00019 0.00000 -0.06768 -0.06775 0.14887 D21 2.38862 -0.00241 0.00000 -0.06899 -0.06812 2.32050 D22 -1.88085 -0.00084 0.00000 -0.05880 -0.05846 -1.93931 D23 -3.02511 0.00316 0.00000 -0.09648 -0.09632 -3.12143 D24 -0.85312 0.00094 0.00000 -0.09779 -0.09668 -0.94981 D25 1.16060 0.00251 0.00000 -0.08760 -0.08703 1.07357 D26 3.06042 0.00130 0.00000 -0.06179 -0.06129 2.99913 D27 -0.21281 -0.00317 0.00000 -0.09892 -0.10096 -0.31378 D28 0.00742 -0.00243 0.00000 -0.03146 -0.02941 -0.02200 D29 3.01737 -0.00690 0.00000 -0.06859 -0.06909 2.94828 D30 0.64862 0.00017 0.00000 0.04376 0.04483 0.69345 D31 2.77289 0.00015 0.00000 0.04760 0.04796 2.82085 D32 -1.47559 0.00016 0.00000 0.04610 0.04666 -1.42892 D33 -1.51633 0.00081 0.00000 -0.00303 -0.00179 -1.51812 D34 0.60794 0.00079 0.00000 0.00080 0.00135 0.60929 D35 2.64265 0.00080 0.00000 -0.00070 0.00004 2.64269 D36 2.72556 0.00095 0.00000 0.02574 0.02624 2.75180 D37 -1.43335 0.00093 0.00000 0.02958 0.02938 -1.40397 D38 0.60135 0.00094 0.00000 0.02808 0.02808 0.62943 D39 -1.05391 -0.00071 0.00000 -0.02494 -0.02413 -1.07804 D40 3.05085 0.00019 0.00000 -0.00902 -0.00902 3.04183 D41 1.02674 0.00053 0.00000 -0.01629 -0.01617 1.01057 D42 3.09299 -0.00041 0.00000 -0.02400 -0.02311 3.06987 D43 0.91457 0.00050 0.00000 -0.00808 -0.00800 0.90657 D44 -1.10955 0.00083 0.00000 -0.01535 -0.01514 -1.12469 D45 1.05915 -0.00017 0.00000 -0.02553 -0.02485 1.03430 D46 -1.11927 0.00074 0.00000 -0.00961 -0.00974 -1.12901 D47 3.13980 0.00108 0.00000 -0.01688 -0.01689 3.12292 D48 2.42567 -0.00469 0.00000 -0.10536 -0.10400 2.32167 D49 -0.57546 0.00137 0.00000 -0.07483 -0.07252 -0.64798 D50 -1.73582 -0.00489 0.00000 -0.09859 -0.09867 -1.83449 D51 1.54624 0.00118 0.00000 -0.06806 -0.06719 1.47905 D52 0.33944 -0.00373 0.00000 -0.06665 -0.06573 0.27371 D53 -2.66168 0.00234 0.00000 -0.03613 -0.03426 -2.69594 D54 -0.51406 -0.00173 0.00000 0.01101 0.01245 -0.50161 D55 1.60109 -0.00105 0.00000 0.00767 0.00799 1.60909 D56 -2.64655 -0.00094 0.00000 0.00678 0.00725 -2.63930 D57 -2.64478 -0.00114 0.00000 -0.00426 -0.00276 -2.64755 D58 -0.52963 -0.00046 0.00000 -0.00760 -0.00722 -0.53685 D59 1.50591 -0.00036 0.00000 -0.00849 -0.00796 1.49795 D60 1.56750 -0.00072 0.00000 0.01835 0.01930 1.58680 D61 -2.60053 -0.00004 0.00000 0.01501 0.01485 -2.58569 D62 -0.56499 0.00007 0.00000 0.01413 0.01410 -0.55089 D63 -1.72024 -0.00268 0.00000 0.17749 0.17716 -1.54307 D64 2.01627 0.00184 0.00000 0.30247 0.30248 2.31875 D65 1.31922 -0.00441 0.00000 0.15917 0.15922 1.47845 D66 -1.22745 0.00011 0.00000 0.28415 0.28454 -0.94292 D67 -0.67226 0.00325 0.00000 -0.10757 -0.10638 -0.77864 D68 1.40398 0.00363 0.00000 -0.08382 -0.08385 1.32014 D69 -2.77643 0.00302 0.00000 -0.05910 -0.05888 -2.83531 D70 1.88963 -0.00078 0.00000 -0.22644 -0.22526 1.66437 D71 -2.31731 -0.00041 0.00000 -0.20269 -0.20272 -2.52003 D72 -0.21454 -0.00101 0.00000 -0.17797 -0.17776 -0.39230 D73 -0.40689 0.00147 0.00000 0.00312 0.00286 -0.40403 D74 1.65412 0.00157 0.00000 0.00803 0.00743 1.66155 D75 -2.60366 0.00132 0.00000 0.01834 0.01806 -2.58560 D76 -2.54197 0.00068 0.00000 -0.02935 -0.02900 -2.57097 D77 -0.48096 0.00079 0.00000 -0.02444 -0.02443 -0.50539 D78 1.54445 0.00053 0.00000 -0.01413 -0.01380 1.53065 D79 1.68907 0.00125 0.00000 -0.04261 -0.04226 1.64682 D80 -2.53310 0.00136 0.00000 -0.03770 -0.03768 -2.57079 D81 -0.50770 0.00111 0.00000 -0.02739 -0.02706 -0.53475 D82 1.06689 0.00078 0.00000 0.04453 0.04383 1.11072 D83 -1.03461 -0.00034 0.00000 0.04284 0.04286 -0.99175 D84 -3.06921 -0.00027 0.00000 0.04101 0.04088 -3.02833 D85 -0.98959 -0.00016 0.00000 0.03993 0.03964 -0.94995 D86 -3.09108 -0.00128 0.00000 0.03825 0.03867 -3.05241 D87 1.15750 -0.00121 0.00000 0.03642 0.03669 1.19420 D88 -3.01934 0.00050 0.00000 0.02950 0.02889 -2.99046 D89 1.16235 -0.00062 0.00000 0.02782 0.02792 1.19027 D90 -0.87225 -0.00055 0.00000 0.02599 0.02594 -0.84631 Item Value Threshold Converged? Maximum Force 0.022800 0.000450 NO RMS Force 0.003909 0.000300 NO Maximum Displacement 0.657672 0.001800 NO RMS Displacement 0.109355 0.001200 NO Predicted change in Energy= 1.444804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062384 -0.062560 0.206889 2 6 0 -1.145107 0.715563 0.884640 3 6 0 -1.656823 1.889661 0.302332 4 6 0 -0.724446 2.836687 -0.395516 5 6 0 0.690481 2.246615 -0.545736 6 6 0 0.626406 0.752911 -0.897880 7 1 0 0.672111 -0.447376 0.938738 8 1 0 -1.415556 0.334252 1.866195 9 1 0 -1.089783 3.166587 -1.383080 10 1 0 1.255204 2.789374 -1.324638 11 1 0 1.636271 0.359564 -1.104230 12 1 0 -0.525454 -0.964788 -0.249733 13 1 0 0.046849 0.633671 -1.836527 14 1 0 1.248473 2.392731 0.399769 15 1 0 -0.678220 3.755459 0.230762 16 6 0 -4.056923 3.095234 0.431060 17 6 0 -2.997821 2.061647 0.593537 18 6 0 -3.571613 0.812395 1.036159 19 6 0 -4.083494 -0.001448 -0.106024 20 6 0 -4.845488 1.068109 -0.969553 21 6 0 -5.288459 2.306584 -0.137675 22 1 0 -4.304977 3.618770 1.368512 23 1 0 -4.188452 0.812620 1.927604 24 1 0 -3.323938 -0.511346 -0.713714 25 1 0 -4.142696 1.420522 -1.750551 26 1 0 -5.918676 1.976583 0.707915 27 1 0 -3.768543 3.871894 -0.298509 28 1 0 -5.914482 2.966846 -0.757327 29 1 0 -5.703227 0.616405 -1.486224 30 1 0 -4.780102 -0.776037 0.259264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495698 0.000000 3 C 2.522402 1.406926 0.000000 4 C 3.034279 2.512951 1.501059 0.000000 5 C 2.542742 2.785584 2.521204 1.540379 0.000000 6 C 1.536209 2.513370 2.818837 2.533632 1.535990 7 H 1.105970 2.158155 3.360161 3.809944 3.075969 8 H 2.177575 1.087194 2.218822 3.443131 3.729603 9 H 3.743119 3.339630 2.189221 1.103443 2.171827 10 H 3.495017 3.865630 3.454912 2.187355 1.104621 11 H 2.186927 3.437790 3.894108 3.494481 2.183437 12 H 1.112184 2.119989 3.119720 3.809470 3.446625 13 H 2.161531 2.971904 3.009107 2.743116 2.163791 14 H 2.789983 2.962637 2.950139 2.173013 1.107558 15 H 3.867441 3.144282 2.108077 1.112881 2.180115 16 C 5.096887 3.787775 2.688951 3.443178 4.920582 17 C 3.643973 2.308513 1.382988 2.597527 3.864676 18 C 3.710516 2.433160 2.316339 3.775423 4.767056 19 C 4.033730 3.182710 3.103511 4.407042 5.295089 20 C 5.053762 4.153931 3.529904 4.521103 5.675865 21 C 5.748342 4.554541 3.681877 4.601924 5.993149 22 H 5.735953 4.318277 3.337555 4.067389 5.522839 23 H 4.555352 3.218562 3.195414 4.636062 5.654886 24 H 3.418575 2.967718 3.094586 4.250639 4.873410 25 H 4.762358 4.052992 3.257912 3.940314 5.049120 26 H 6.221358 4.940483 4.281991 5.379346 6.732423 27 H 5.428718 4.271380 2.957976 3.216768 4.752426 28 H 6.659885 5.523701 4.517839 5.204260 6.647483 29 H 5.928469 5.138803 4.603641 5.559457 6.664954 30 H 4.771651 3.978587 4.106418 5.470727 6.301724 6 7 8 9 10 6 C 0.000000 7 H 2.194526 0.000000 8 H 3.461935 2.414430 0.000000 9 H 3.001092 4.642826 4.322735 0.000000 10 H 2.173636 3.992420 4.831356 2.375851 0.000000 11 H 1.103236 2.398849 4.258839 3.922818 2.469366 12 H 2.167341 1.764750 2.637601 4.321018 4.291841 13 H 1.109577 3.043306 3.992296 2.813043 2.523730 14 H 2.181713 2.947692 3.672165 3.040534 1.769450 15 H 3.462829 4.470844 3.863026 1.766534 2.662841 16 C 5.402419 5.930563 4.081599 3.478522 5.603099 17 C 4.131844 4.459008 2.665917 2.961168 4.721991 18 C 4.622490 4.427833 2.359272 4.189799 5.725380 19 C 4.835209 4.889392 3.334701 4.541985 6.146170 20 C 5.481433 6.031763 4.510481 4.322029 6.348802 21 C 6.162584 6.653672 4.785913 4.463129 6.667946 22 H 6.137444 6.441245 4.402783 4.255960 6.233503 23 H 5.582990 5.117667 2.814526 5.109162 6.642140 24 H 4.151804 4.324708 3.318567 4.355076 5.677722 25 H 4.890510 5.822687 4.658125 3.536107 5.585023 26 H 6.849383 7.026189 4.931223 5.395052 7.500431 27 H 5.422443 6.317142 4.768376 2.974813 5.240499 28 H 6.906842 7.610306 5.835559 4.869208 7.194285 29 H 6.358383 6.903406 5.449995 5.272375 7.291617 30 H 5.736461 5.504210 3.890390 5.644469 7.186503 11 12 13 14 15 11 H 0.000000 12 H 2.675281 0.000000 13 H 1.771343 2.323901 0.000000 14 H 2.558548 3.852481 3.088562 0.000000 15 H 4.321016 4.747099 3.813787 2.365954 0.000000 16 C 6.500266 5.423885 5.295487 5.351796 3.448427 17 C 5.220565 3.997876 4.149017 4.263587 2.895022 18 C 5.648750 3.753796 4.623585 5.112308 4.204999 19 C 5.817427 3.688946 4.523025 5.866668 5.081700 20 C 6.521761 4.828406 4.987518 6.384828 5.101836 21 C 7.257892 5.779330 5.843822 6.559554 4.846575 22 H 7.213549 6.157313 6.174259 5.769093 3.803488 23 H 6.582148 4.617091 5.669080 5.864399 4.884803 24 H 5.051204 2.872699 3.732824 5.529960 5.108570 25 H 5.910992 4.585477 4.263662 5.885047 4.623865 26 H 7.935732 6.217363 6.623073 7.185831 5.554679 27 H 6.495973 5.823530 5.235342 5.276928 3.137480 28 H 7.995757 6.690068 6.491983 7.278489 5.386712 29 H 7.353919 5.553235 5.760763 7.418790 6.168663 30 H 6.657217 4.289141 5.447850 6.812088 6.112340 16 17 18 19 20 16 C 0.000000 17 C 1.488757 0.000000 18 C 2.411022 1.444224 0.000000 19 C 3.143025 2.434016 1.492965 0.000000 20 C 2.587042 2.616150 2.389775 1.571709 0.000000 21 C 1.569111 2.416959 2.560869 2.603835 1.556299 22 H 1.102015 2.175747 2.919593 3.915263 3.502081 23 H 2.732630 2.181147 1.084050 2.193026 2.981692 24 H 3.854244 2.904403 2.208096 1.098276 2.207996 25 H 2.751626 2.686360 2.908902 2.174851 1.108183 26 H 2.189556 2.924332 2.640414 2.818333 2.188826 27 H 1.103918 2.160267 3.343749 3.890890 3.077551 28 H 2.208908 3.339331 3.653394 3.547884 2.189290 29 H 3.539900 3.705855 3.308263 2.215904 1.098500 30 H 3.941984 3.367598 2.141757 1.103941 2.217011 21 22 23 24 25 21 C 0.000000 22 H 2.226582 0.000000 23 H 2.776206 2.863675 0.000000 24 H 3.483087 4.728209 3.078447 0.000000 25 H 2.167775 3.819317 3.728333 2.340409 0.000000 26 H 1.105032 2.395243 2.415808 3.865681 3.083402 27 H 2.187741 1.769404 3.806713 4.425254 2.873611 28 H 1.100827 2.744942 3.850808 4.337123 2.552809 29 H 2.201664 4.372507 3.739956 2.744014 1.775312 30 H 3.149371 4.557466 2.378495 1.771204 3.044752 26 27 28 29 30 26 H 0.000000 27 H 3.037790 0.000000 28 H 1.768495 2.373748 0.000000 29 H 2.590512 3.968864 2.469917 0.000000 30 H 3.012400 4.789324 4.040971 2.416150 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297527 -1.377798 -0.242017 2 6 0 -1.118685 -0.738832 -0.904714 3 6 0 -0.550890 0.436769 -0.380298 4 6 0 -1.444909 1.503107 0.182580 5 6 0 -2.908437 1.033612 0.284700 6 6 0 -2.983482 -0.427823 0.751436 7 1 0 -3.015817 -1.764223 -0.988946 8 1 0 -0.821956 -1.216335 -1.835270 9 1 0 -1.113364 1.882775 1.164169 10 1 0 -3.473322 1.677267 0.982412 11 1 0 -4.031669 -0.727360 0.920879 12 1 0 -1.934902 -2.272566 0.310112 13 1 0 -2.471392 -0.514428 1.731959 14 1 0 -3.396540 1.144784 -0.703268 15 1 0 -1.381429 2.369821 -0.512605 16 6 0 1.940413 1.446659 -0.443427 17 6 0 0.814308 0.484902 -0.596100 18 6 0 1.312580 -0.834853 -0.905545 19 6 0 1.690435 -1.590641 0.325290 20 6 0 2.482480 -0.515083 1.153607 21 6 0 3.070147 0.616684 0.261522 22 1 0 2.283798 1.873793 -1.399502 23 1 0 1.978874 -0.951618 -1.752646 24 1 0 0.858514 -1.992571 0.919066 25 1 0 1.765028 -0.050220 1.858754 26 1 0 3.720950 0.174330 -0.514284 27 1 0 1.671922 2.298362 0.205534 28 1 0 3.708871 1.276008 0.869094 29 1 0 3.269939 -0.986524 1.757226 30 1 0 2.343901 -2.441506 0.065107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8408443 0.6211521 0.5444070 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 412.9518251854 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.005733 0.005556 0.009391 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.985681990618E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0023 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 0.000317153 0.002216144 -0.000088598 2 6 -0.005465205 0.001049725 -0.005645449 3 6 0.021159168 -0.002238396 0.005406578 4 6 -0.001200688 0.001069775 -0.001600193 5 6 -0.000060826 -0.001049571 0.000744428 6 6 -0.000294628 0.001206412 -0.002347143 7 1 0.000848351 0.001465402 0.000243596 8 1 -0.005339379 0.002250600 -0.002711258 9 1 -0.003777387 -0.002228583 -0.000109905 10 1 -0.000619796 0.000725517 0.000221370 11 1 0.000169832 -0.000083145 0.000894477 12 1 -0.000029746 -0.001248990 0.000794034 13 1 0.001102640 0.000135591 -0.000650411 14 1 0.000306868 -0.001183855 -0.000421563 15 1 0.000476932 0.000802746 -0.001623947 16 6 -0.000521031 0.000977949 -0.008187253 17 6 -0.012939378 -0.013162981 0.021523410 18 6 0.004781643 0.010891881 -0.007761002 19 6 -0.004484405 0.000349227 0.001628476 20 6 0.001000878 0.000805810 0.000934433 21 6 0.000524061 0.000461515 -0.001870154 22 1 -0.000859598 -0.001121492 0.000277554 23 1 0.002193525 -0.001943086 0.001477557 24 1 0.001804047 0.000722341 0.000256134 25 1 -0.001522225 -0.000721607 -0.001531321 26 1 -0.001116526 0.000122701 -0.000899908 27 1 0.003004776 0.000912279 0.000981750 28 1 0.000965821 0.000565911 -0.000345923 29 1 -0.000724636 -0.000361167 0.001837497 30 1 0.000299762 -0.001388655 -0.001427264 ------------------------------------------------------------------- Cartesian Forces: Max 0.021523410 RMS 0.004453653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011622061 RMS 0.002149388 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 --- -0.07121 0.00059 0.00115 0.00202 0.00261 Eigenvalues --- 0.00372 0.01151 0.01204 0.01809 0.02451 Eigenvalues --- 0.02602 0.02984 0.03050 0.03054 0.03140 Eigenvalues --- 0.03155 0.03262 0.03293 0.03369 0.03398 Eigenvalues --- 0.03476 0.03685 0.04020 0.04079 0.04525 Eigenvalues --- 0.04630 0.05823 0.05832 0.06437 0.06633 Eigenvalues --- 0.06740 0.06835 0.06873 0.07013 0.07344 Eigenvalues --- 0.07362 0.07441 0.07495 0.08025 0.08325 Eigenvalues --- 0.08678 0.09147 0.09506 0.09562 0.09844 Eigenvalues --- 0.10257 0.11765 0.12802 0.14458 0.15453 Eigenvalues --- 0.16437 0.16821 0.23581 0.24143 0.24479 Eigenvalues --- 0.24541 0.25068 0.25248 0.25402 0.25411 Eigenvalues --- 0.25432 0.25434 0.25455 0.25475 0.25749 Eigenvalues --- 0.26081 0.26865 0.27080 0.27414 0.27486 Eigenvalues --- 0.27503 0.31515 0.31947 0.34542 0.34616 Eigenvalues --- 0.34770 0.35033 0.37241 0.38391 0.40716 Eigenvalues --- 0.41241 0.46993 0.47700 0.76353 Eigenvectors required to have negative eigenvalues: A38 A11 D19 A39 D65 1 -0.36901 -0.30917 -0.26895 0.23081 -0.20381 D66 A12 D23 D67 D17 1 -0.18162 0.17906 0.17827 0.16346 -0.15649 RFO step: Lambda0=6.400087790D-06 Lambda=-6.55857399D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05779595 RMS(Int)= 0.00175602 Iteration 2 RMS(Cart)= 0.00297206 RMS(Int)= 0.00055974 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00055974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82646 0.00049 0.00000 0.00110 0.00089 2.82734 R2 2.90301 0.00153 0.00000 0.00396 0.00413 2.90714 R3 2.08998 0.00021 0.00000 0.00414 0.00414 2.09412 R4 2.10172 0.00070 0.00000 -0.00216 -0.00216 2.09956 R5 2.65870 -0.01162 0.00000 -0.01628 -0.01653 2.64218 R6 2.05450 -0.00191 0.00000 0.00127 0.00127 2.05576 R7 2.83659 -0.00191 0.00000 -0.00558 -0.00590 2.83069 R8 2.61347 0.00846 0.00000 0.02591 0.02591 2.63938 R9 2.91090 -0.00030 0.00000 0.00118 0.00120 2.91209 R10 2.08520 0.00068 0.00000 0.00616 0.00616 2.09137 R11 2.10304 -0.00023 0.00000 -0.00324 -0.00324 2.09981 R12 2.90260 -0.00097 0.00000 -0.00638 -0.00582 2.89678 R13 2.08743 -0.00012 0.00000 -0.00033 -0.00033 2.08710 R14 2.09298 -0.00036 0.00000 -0.00112 -0.00112 2.09186 R15 2.08481 0.00002 0.00000 0.00125 0.00125 2.08606 R16 2.09680 -0.00004 0.00000 -0.00268 -0.00268 2.09412 R17 2.81334 0.00126 0.00000 0.01062 0.01116 2.82451 R18 2.96519 0.00009 0.00000 0.00028 0.00007 2.96526 R19 2.08251 -0.00010 0.00000 0.00116 0.00116 2.08366 R20 2.08610 0.00078 0.00000 -0.00024 -0.00024 2.08586 R21 2.72919 -0.01054 0.00000 -0.04191 -0.04177 2.68742 R22 2.82129 0.00124 0.00000 0.00904 0.00966 2.83096 R23 2.04856 -0.00003 0.00000 0.00591 0.00591 2.05447 R24 2.97010 0.00023 0.00000 -0.00141 -0.00161 2.96849 R25 2.07544 0.00077 0.00000 0.00463 0.00463 2.08007 R26 2.08615 0.00031 0.00000 -0.00232 -0.00232 2.08383 R27 2.94098 -0.00098 0.00000 -0.00362 -0.00446 2.93652 R28 2.09416 -0.00012 0.00000 -0.00029 -0.00029 2.09387 R29 2.07586 -0.00015 0.00000 0.00084 0.00084 2.07671 R30 2.08821 -0.00009 0.00000 0.00105 0.00105 2.08926 R31 2.08026 -0.00002 0.00000 -0.00016 -0.00016 2.08010 A1 1.95442 -0.00021 0.00000 0.00541 0.00449 1.95891 A2 1.94112 -0.00016 0.00000 -0.01510 -0.01477 1.92635 A3 1.88249 0.00016 0.00000 0.00991 0.00998 1.89247 A4 1.94208 0.00050 0.00000 -0.01135 -0.01158 1.93050 A5 1.89869 -0.00038 0.00000 0.00725 0.00781 1.90650 A6 1.83997 0.00010 0.00000 0.00518 0.00515 1.84512 A7 2.10585 -0.00092 0.00000 0.01135 0.00975 2.11560 A8 1.98965 0.00543 0.00000 0.04565 0.04532 2.03497 A9 2.18448 -0.00458 0.00000 -0.06163 -0.06134 2.12314 A10 2.08633 0.00585 0.00000 0.02150 0.02061 2.10694 A11 1.94905 -0.00150 0.00000 -0.04121 -0.04089 1.90817 A12 2.24173 -0.00416 0.00000 0.02103 0.02153 2.26326 A13 1.95435 -0.00207 0.00000 -0.00226 -0.00313 1.95122 A14 1.98128 -0.00202 0.00000 -0.02464 -0.02449 1.95679 A15 1.85984 0.00141 0.00000 0.02306 0.02345 1.88329 A16 1.90855 0.00307 0.00000 0.00401 0.00387 1.91242 A17 1.91026 -0.00002 0.00000 -0.00178 -0.00143 1.90883 A18 1.84479 -0.00030 0.00000 0.00291 0.00293 1.84773 A19 1.93538 -0.00059 0.00000 -0.00371 -0.00384 1.93154 A20 1.92852 0.00071 0.00000 -0.00319 -0.00321 1.92531 A21 1.90602 -0.00025 0.00000 0.00420 0.00428 1.91031 A22 1.91505 -0.00024 0.00000 0.00623 0.00639 1.92144 A23 1.92307 0.00041 0.00000 -0.00480 -0.00487 1.91819 A24 1.85415 0.00000 0.00000 0.00146 0.00144 1.85559 A25 1.94986 0.00024 0.00000 -0.01040 -0.01103 1.93883 A26 1.93443 0.00053 0.00000 -0.00596 -0.00589 1.92854 A27 1.89350 -0.00044 0.00000 0.01026 0.01052 1.90401 A28 1.92988 -0.00030 0.00000 -0.00120 -0.00120 1.92868 A29 1.89678 -0.00002 0.00000 0.00737 0.00766 1.90444 A30 1.85623 -0.00003 0.00000 0.00111 0.00103 1.85726 A31 1.82241 -0.00021 0.00000 0.00684 0.00754 1.82995 A32 1.97917 -0.00009 0.00000 -0.00781 -0.00784 1.97133 A33 1.95491 -0.00114 0.00000 0.00446 0.00390 1.95881 A34 1.95028 -0.00047 0.00000 -0.01679 -0.01749 1.93279 A35 1.89557 0.00203 0.00000 0.01121 0.01142 1.90699 A36 1.86165 -0.00002 0.00000 0.00256 0.00274 1.86438 A37 2.42365 -0.01114 0.00000 -0.04908 -0.05017 2.37348 A38 1.92006 0.00635 0.00000 0.02064 0.01805 1.93810 A39 1.92980 0.00440 0.00000 0.01529 0.01415 1.94395 A40 1.95334 0.00085 0.00000 0.00623 0.00634 1.95967 A41 2.06908 0.00002 0.00000 0.00873 0.00839 2.07746 A42 2.01988 -0.00069 0.00000 -0.02224 -0.02177 1.99811 A43 1.78810 0.00035 0.00000 0.01117 0.01153 1.79963 A44 2.02558 -0.00103 0.00000 -0.01838 -0.01852 2.00706 A45 1.92377 0.00076 0.00000 0.01086 0.01049 1.93426 A46 1.92542 -0.00100 0.00000 -0.01409 -0.01447 1.91095 A47 1.93195 0.00115 0.00000 0.01335 0.01327 1.94522 A48 1.86893 -0.00011 0.00000 -0.00131 -0.00113 1.86780 A49 1.96693 0.00187 0.00000 0.01439 0.01353 1.98046 A50 1.87146 -0.00140 0.00000 -0.00558 -0.00541 1.86604 A51 1.93601 0.00034 0.00000 -0.00231 -0.00198 1.93404 A52 1.87984 -0.00022 0.00000 0.00100 0.00124 1.88108 A53 1.93519 -0.00091 0.00000 -0.00842 -0.00815 1.92704 A54 1.86971 0.00019 0.00000 0.00047 0.00032 1.87003 A55 1.95014 -0.00090 0.00000 0.01123 0.01100 1.96114 A56 1.89690 -0.00056 0.00000 -0.00638 -0.00633 1.89058 A57 1.92720 0.00122 0.00000 0.00087 0.00093 1.92813 A58 1.91103 0.00064 0.00000 -0.00521 -0.00533 1.90570 A59 1.91589 -0.00018 0.00000 0.00021 0.00044 1.91633 A60 1.86035 -0.00019 0.00000 -0.00149 -0.00153 1.85882 D1 0.27193 -0.00261 0.00000 -0.08616 -0.08625 0.18569 D2 -2.78807 -0.00150 0.00000 -0.02429 -0.02270 -2.81077 D3 2.45704 -0.00224 0.00000 -0.10861 -0.10922 2.34782 D4 -0.60296 -0.00112 0.00000 -0.04674 -0.04567 -0.64863 D5 -1.81660 -0.00211 0.00000 -0.10478 -0.10531 -1.92191 D6 1.40658 -0.00100 0.00000 -0.04290 -0.04176 1.36482 D7 0.58525 0.00000 0.00000 0.04450 0.04452 0.62978 D8 2.74600 0.00017 0.00000 0.03103 0.03091 2.77692 D9 -1.50530 0.00017 0.00000 0.03508 0.03503 -1.47027 D10 -1.59932 -0.00001 0.00000 0.06903 0.06928 -1.53004 D11 0.56143 0.00016 0.00000 0.05556 0.05567 0.61710 D12 2.59331 0.00015 0.00000 0.05961 0.05979 2.65310 D13 2.66427 -0.00018 0.00000 0.06484 0.06499 2.72926 D14 -1.45817 -0.00001 0.00000 0.05137 0.05138 -1.40679 D15 0.57372 -0.00002 0.00000 0.05542 0.05550 0.62922 D16 -0.67682 0.00286 0.00000 0.10132 0.10107 -0.57575 D17 2.57317 0.00154 0.00000 0.08844 0.08820 2.66137 D18 2.37358 0.00213 0.00000 0.03795 0.03976 2.41333 D19 -0.65962 0.00081 0.00000 0.02507 0.02689 -0.63273 D20 0.14887 -0.00135 0.00000 -0.06584 -0.06567 0.08320 D21 2.32050 -0.00047 0.00000 -0.08166 -0.08176 2.23874 D22 -1.93931 -0.00104 0.00000 -0.07698 -0.07714 -2.01645 D23 -3.12143 0.00057 0.00000 -0.05480 -0.05417 3.10759 D24 -0.94981 0.00145 0.00000 -0.07062 -0.07026 -1.02006 D25 1.07357 0.00088 0.00000 -0.06595 -0.06564 1.00793 D26 2.99913 0.00187 0.00000 0.04339 0.04282 3.04196 D27 -0.31378 -0.00061 0.00000 -0.06835 -0.06785 -0.38162 D28 -0.02200 -0.00039 0.00000 0.02962 0.02911 0.00711 D29 2.94828 -0.00287 0.00000 -0.08213 -0.08156 2.86671 D30 0.69345 0.00033 0.00000 0.03245 0.03208 0.72552 D31 2.82085 0.00010 0.00000 0.03564 0.03538 2.85624 D32 -1.42892 0.00036 0.00000 0.03805 0.03781 -1.39111 D33 -1.51812 0.00214 0.00000 0.06326 0.06326 -1.45486 D34 0.60929 0.00192 0.00000 0.06645 0.06657 0.67585 D35 2.64269 0.00217 0.00000 0.06886 0.06900 2.71169 D36 2.75180 0.00080 0.00000 0.05853 0.05838 2.81018 D37 -1.40397 0.00057 0.00000 0.06172 0.06168 -1.34229 D38 0.62943 0.00083 0.00000 0.06413 0.06411 0.69355 D39 -1.07804 0.00168 0.00000 -0.01841 -0.01853 -1.09657 D40 3.04183 0.00104 0.00000 -0.00232 -0.00228 3.03956 D41 1.01057 0.00127 0.00000 -0.00730 -0.00736 1.00322 D42 3.06987 0.00135 0.00000 -0.01614 -0.01625 3.05363 D43 0.90657 0.00071 0.00000 -0.00004 0.00001 0.90657 D44 -1.12469 0.00094 0.00000 -0.00503 -0.00507 -1.12977 D45 1.03430 0.00125 0.00000 -0.01878 -0.01890 1.01540 D46 -1.12901 0.00062 0.00000 -0.00269 -0.00265 -1.13166 D47 3.12292 0.00084 0.00000 -0.00767 -0.00773 3.11519 D48 2.32167 -0.00147 0.00000 -0.11836 -0.11702 2.20465 D49 -0.64798 0.00090 0.00000 -0.00650 -0.00632 -0.65430 D50 -1.83449 -0.00225 0.00000 -0.13891 -0.13793 -1.97242 D51 1.47905 0.00013 0.00000 -0.02705 -0.02722 1.45182 D52 0.27371 -0.00319 0.00000 -0.13793 -0.13716 0.13654 D53 -2.69594 -0.00081 0.00000 -0.02607 -0.02646 -2.72240 D54 -0.50161 -0.00030 0.00000 0.02573 0.02609 -0.47552 D55 1.60909 -0.00044 0.00000 0.02208 0.02213 1.63121 D56 -2.63930 -0.00030 0.00000 0.01703 0.01712 -2.62219 D57 -2.64755 0.00022 0.00000 0.04032 0.04059 -2.60695 D58 -0.53685 0.00008 0.00000 0.03667 0.03662 -0.50022 D59 1.49795 0.00021 0.00000 0.03163 0.03162 1.52956 D60 1.58680 -0.00075 0.00000 0.04003 0.04050 1.62730 D61 -2.58569 -0.00089 0.00000 0.03638 0.03653 -2.54916 D62 -0.55089 -0.00076 0.00000 0.03134 0.03152 -0.51937 D63 -1.54307 0.00001 0.00000 0.06339 0.06616 -1.47691 D64 2.31875 0.00005 0.00000 0.08193 0.08422 2.40297 D65 1.47845 -0.00345 0.00000 -0.02201 -0.02290 1.45554 D66 -0.94292 -0.00342 0.00000 -0.00348 -0.00484 -0.94776 D67 -0.77864 0.00196 0.00000 0.00157 0.00191 -0.77673 D68 1.32014 0.00040 0.00000 -0.01804 -0.01793 1.30220 D69 -2.83531 0.00011 0.00000 -0.02463 -0.02473 -2.86004 D70 1.66437 0.00222 0.00000 -0.00318 -0.00264 1.66173 D71 -2.52003 0.00066 0.00000 -0.02279 -0.02249 -2.54252 D72 -0.39230 0.00037 0.00000 -0.02937 -0.02929 -0.42158 D73 -0.40403 -0.00029 0.00000 0.02213 0.02201 -0.38202 D74 1.66155 -0.00038 0.00000 0.02809 0.02787 1.68942 D75 -2.58560 -0.00078 0.00000 0.02414 0.02407 -2.56154 D76 -2.57097 0.00125 0.00000 0.04455 0.04454 -2.52643 D77 -0.50539 0.00116 0.00000 0.05051 0.05040 -0.45498 D78 1.53065 0.00076 0.00000 0.04656 0.04660 1.57724 D79 1.64682 0.00129 0.00000 0.04670 0.04688 1.69369 D80 -2.57079 0.00120 0.00000 0.05266 0.05274 -2.51805 D81 -0.53475 0.00081 0.00000 0.04872 0.04893 -0.48582 D82 1.11072 -0.00275 0.00000 -0.05227 -0.05244 1.05827 D83 -0.99175 -0.00190 0.00000 -0.04802 -0.04798 -1.03973 D84 -3.02833 -0.00194 0.00000 -0.04332 -0.04331 -3.07163 D85 -0.94995 -0.00198 0.00000 -0.05446 -0.05455 -1.00450 D86 -3.05241 -0.00113 0.00000 -0.05021 -0.05008 -3.10250 D87 1.19420 -0.00117 0.00000 -0.04550 -0.04541 1.14879 D88 -2.99046 -0.00159 0.00000 -0.05096 -0.05118 -3.04164 D89 1.19027 -0.00074 0.00000 -0.04671 -0.04672 1.14355 D90 -0.84631 -0.00077 0.00000 -0.04201 -0.04205 -0.88836 Item Value Threshold Converged? Maximum Force 0.011622 0.000450 NO RMS Force 0.002149 0.000300 NO Maximum Displacement 0.241663 0.001800 NO RMS Displacement 0.057445 0.001200 NO Predicted change in Energy=-4.208206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039357 -0.053878 0.236714 2 6 0 -1.160948 0.700503 0.878165 3 6 0 -1.662008 1.875710 0.310069 4 6 0 -0.760616 2.807887 -0.439836 5 6 0 0.664721 2.238480 -0.577353 6 6 0 0.620142 0.741269 -0.903221 7 1 0 0.713691 -0.344840 0.995849 8 1 0 -1.466972 0.369554 1.868251 9 1 0 -1.158922 3.056319 -1.442047 10 1 0 1.220311 2.781256 -1.362539 11 1 0 1.636023 0.358796 -1.103937 12 1 0 -0.442942 -1.006824 -0.167541 13 1 0 0.038837 0.589691 -1.834420 14 1 0 1.219821 2.402432 0.366234 15 1 0 -0.721634 3.768008 0.118145 16 6 0 -4.047185 3.084812 0.501647 17 6 0 -3.000833 2.031838 0.676054 18 6 0 -3.575904 0.786817 1.052409 19 6 0 -4.075312 0.011775 -0.128329 20 6 0 -4.824661 1.100069 -0.977852 21 6 0 -5.264715 2.338096 -0.148174 22 1 0 -4.342272 3.559293 1.452215 23 1 0 -4.224178 0.747188 1.924263 24 1 0 -3.291266 -0.457504 -0.742042 25 1 0 -4.114897 1.448056 -1.754296 26 1 0 -5.943626 2.010804 0.660705 27 1 0 -3.716115 3.895240 -0.170627 28 1 0 -5.843756 3.025848 -0.783270 29 1 0 -5.686947 0.662390 -1.499945 30 1 0 -4.759351 -0.791958 0.191169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496166 0.000000 3 C 2.522238 1.398179 0.000000 4 C 3.027810 2.517630 1.497939 0.000000 5 C 2.532456 2.795885 2.516504 1.541013 0.000000 6 C 1.538392 2.519381 2.822630 2.528266 1.532912 7 H 1.108163 2.149618 3.323414 3.764898 3.025046 8 H 2.208911 1.087864 2.175884 3.430987 3.744059 9 H 3.707423 3.306548 2.171830 1.106703 2.177666 10 H 3.490323 3.875652 3.453317 2.185443 1.104447 11 H 2.185073 3.445074 3.895825 3.490409 2.180351 12 H 1.111040 2.126969 3.165949 3.837588 3.453529 13 H 2.170228 2.968144 3.024161 2.739413 2.165745 14 H 2.763288 2.970975 2.930108 2.176298 1.106965 15 H 3.884118 3.190645 2.121776 1.111169 2.178338 16 C 5.097474 3.762587 2.680988 3.429958 4.907400 17 C 3.648776 2.280018 1.396701 2.620312 3.879435 18 C 3.725492 2.422773 2.323737 3.773243 4.769314 19 C 4.052962 3.159256 3.080662 4.347699 5.256211 20 C 5.070098 4.126408 3.501818 4.441008 5.620471 21 C 5.759691 4.536077 3.661050 4.537915 5.945783 22 H 5.748697 4.315442 3.364931 4.119797 5.561805 23 H 4.582821 3.237264 3.231701 4.672441 5.690639 24 H 3.419911 2.916215 3.034024 4.142257 4.790124 25 H 4.778069 4.026723 3.234370 3.850733 4.985450 26 H 6.269215 4.963687 4.298074 5.358182 6.727174 27 H 5.411100 4.223173 2.920433 3.160662 4.701277 28 H 6.649520 5.486009 4.472720 5.099388 6.559164 29 H 5.951831 5.112879 4.576945 5.476835 6.609003 30 H 4.777570 3.955744 4.089513 5.417281 6.260570 6 7 8 9 10 6 C 0.000000 7 H 2.189715 0.000000 8 H 3.489308 2.454941 0.000000 9 H 2.968982 4.584528 4.274537 0.000000 10 H 2.175482 3.948560 4.845183 2.396399 0.000000 11 H 1.103896 2.398937 4.296812 3.899059 2.471437 12 H 2.174213 1.769039 2.662237 4.318116 4.306272 13 H 1.108162 3.056010 4.003210 2.769988 2.534069 14 H 2.174992 2.863579 3.688835 3.058736 1.769792 15 H 3.464781 4.443652 3.894597 1.769724 2.633868 16 C 5.408308 5.888351 3.987196 3.481497 5.595878 17 C 4.155856 4.421374 2.556805 2.988068 4.747162 18 C 4.629619 4.436719 2.299413 4.149067 5.728302 19 C 4.814552 4.932089 3.304206 4.415930 6.102206 20 C 5.457122 6.054469 4.461841 4.180913 6.286179 21 C 6.144225 6.651937 4.729057 4.364343 6.612612 22 H 6.173726 6.404161 4.314495 4.331680 6.282556 23 H 5.609112 5.141695 2.783510 5.104892 6.677047 24 H 4.094161 4.367223 3.290244 4.169394 5.588283 25 H 4.862558 5.838924 4.614923 3.379615 5.513197 26 H 6.865904 7.069741 4.918567 5.329921 7.483922 27 H 5.411780 6.241965 4.652540 2.976498 5.199031 28 H 6.856797 7.584649 5.765648 4.731024 7.091997 29 H 6.335746 6.943462 5.407281 5.122232 7.226249 30 H 5.699774 5.549920 3.873174 5.517220 7.137102 11 12 13 14 15 11 H 0.000000 12 H 2.657791 0.000000 13 H 1.771418 2.357850 0.000000 14 H 2.551680 3.830499 3.086037 0.000000 15 H 4.321431 4.791483 3.806905 2.386545 0.000000 16 C 6.504454 5.493621 5.327139 5.312752 3.416594 17 C 5.240980 4.060533 4.197840 4.248205 2.918955 18 C 5.656608 3.810627 4.630226 5.106861 4.231691 19 C 5.804445 3.772691 4.491209 5.830803 5.041547 20 C 6.504292 4.929002 4.964655 6.327596 5.015370 21 C 7.242327 5.868421 5.833353 6.505226 4.770237 22 H 7.246868 6.219149 6.230138 5.783992 3.864236 23 H 6.607783 4.663684 5.685578 5.899526 4.965403 24 H 5.007544 2.957153 3.657799 5.455036 5.019749 25 H 5.889188 4.693344 4.242254 5.819510 4.516907 26 H 7.955763 6.328475 6.635892 7.180185 5.536364 27 H 6.482507 5.894397 5.272052 5.184608 3.011062 28 H 7.947521 6.768335 6.453269 7.183601 5.253521 29 H 7.339951 5.662258 5.736005 7.363003 6.075970 30 H 6.625885 4.336615 5.388374 6.781244 6.091123 16 17 18 19 20 16 C 0.000000 17 C 1.494665 0.000000 18 C 2.409611 1.422121 0.000000 19 C 3.137072 2.425323 1.498079 0.000000 20 C 2.594724 2.632478 2.404054 1.570858 0.000000 21 C 1.569150 2.428643 2.588426 2.612823 1.553938 22 H 1.102627 2.176006 2.904099 3.892849 3.490803 23 H 2.742197 2.169083 1.087179 2.185435 2.984522 24 H 3.829645 2.879613 2.202137 1.100724 2.198394 25 H 2.787981 2.736519 2.933486 2.169847 1.108027 26 H 2.185242 2.942908 2.694008 2.847681 2.183206 27 H 1.103790 2.168125 3.343317 3.900271 3.113433 28 H 2.209561 3.346624 3.677788 3.555415 2.187473 29 H 3.544478 3.718275 3.314588 2.214045 1.098946 30 H 3.953850 3.361744 2.152861 1.102713 2.225004 21 22 23 24 25 21 C 0.000000 22 H 2.214378 0.000000 23 H 2.812241 2.853894 0.000000 24 H 3.473119 4.696172 3.070959 0.000000 25 H 2.166536 3.845872 3.746325 2.309584 0.000000 26 H 1.105588 2.364031 2.479880 3.885261 3.081097 27 H 2.196216 1.771594 3.815353 4.410600 2.942065 28 H 1.100744 2.745253 3.891793 4.318639 2.534023 29 H 2.193982 4.349190 3.724525 2.750975 1.775755 30 H 3.188697 4.549460 2.378865 1.771445 3.036085 26 27 28 29 30 26 H 0.000000 27 H 3.033812 0.000000 28 H 1.767866 2.378662 0.000000 29 H 2.559788 4.012803 2.474701 0.000000 30 H 3.078709 4.815503 4.086699 2.415663 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328519 -1.349897 -0.266728 2 6 0 -1.106244 -0.752455 -0.889321 3 6 0 -0.541128 0.425344 -0.390985 4 6 0 -1.403144 1.493561 0.208733 5 6 0 -2.878892 1.057873 0.292797 6 6 0 -2.987054 -0.401343 0.749750 7 1 0 -3.054167 -1.647295 -1.049680 8 1 0 -0.767851 -1.197572 -1.822492 9 1 0 -1.049412 1.800285 1.211522 10 1 0 -3.433649 1.714644 0.986121 11 1 0 -4.043374 -0.679180 0.909688 12 1 0 -2.036956 -2.291137 0.246564 13 1 0 -2.482040 -0.513111 1.729797 14 1 0 -3.355976 1.178629 -0.698758 15 1 0 -1.321808 2.397855 -0.431838 16 6 0 1.948474 1.412283 -0.515602 17 6 0 0.826884 0.436846 -0.672383 18 6 0 1.313128 -0.880533 -0.897120 19 6 0 1.665960 -1.581183 0.379140 20 6 0 2.452263 -0.483891 1.182429 21 6 0 3.051598 0.631829 0.282047 22 1 0 2.344290 1.770978 -1.480203 23 1 0 2.009801 -1.053620 -1.713604 24 1 0 0.806071 -1.925894 0.973580 25 1 0 1.727676 -0.008611 1.872942 26 1 0 3.749407 0.176607 -0.444699 27 1 0 1.647658 2.305831 0.058362 28 1 0 3.647088 1.325731 0.894852 29 1 0 3.237584 -0.940435 1.800912 30 1 0 2.295695 -2.464308 0.180392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8342186 0.6230554 0.5496723 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 413.3117207881 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007982 0.001628 0.003615 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.939699899997E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382243 0.001219598 0.001788461 2 6 0.002976298 0.004462050 -0.003859336 3 6 0.014237474 -0.003310454 0.007225020 4 6 -0.002901782 0.001071430 -0.003292861 5 6 -0.000885449 0.000741698 0.000126530 6 6 -0.000339184 -0.000887026 -0.000718140 7 1 0.000340928 0.000659177 -0.000304965 8 1 -0.001539670 -0.004474577 -0.003044971 9 1 -0.002077411 -0.001484537 0.000575678 10 1 -0.000433031 0.000551515 0.000085357 11 1 0.000003675 -0.000210837 0.000491298 12 1 0.000040633 -0.000644197 0.000671888 13 1 0.000564560 -0.000136670 -0.000440165 14 1 0.000289601 -0.000367848 -0.000043562 15 1 -0.000413938 0.000311870 -0.000890897 16 6 0.000714371 0.000320257 -0.003889675 17 6 -0.009530919 0.000937769 0.006487405 18 6 -0.008432455 0.003858408 -0.004013129 19 6 0.000561209 -0.000336650 0.001188076 20 6 0.001321457 0.000852641 0.000874499 21 6 0.001598751 -0.000648949 -0.000008899 22 1 -0.000369947 -0.000219949 0.000144521 23 1 0.002730287 -0.001441432 0.001341358 24 1 0.001045001 -0.000125128 0.000479682 25 1 -0.001473755 -0.000286248 -0.001492072 26 1 -0.000951851 0.000054319 -0.000791888 27 1 0.002670701 -0.000243185 0.001130029 28 1 0.001247155 0.000672194 -0.000413091 29 1 -0.000566807 -0.000698716 0.001559324 30 1 -0.000043659 -0.000196523 -0.000965477 ------------------------------------------------------------------- Cartesian Forces: Max 0.014237474 RMS 0.002735808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015059097 RMS 0.002274783 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 --- -0.07676 -0.00094 0.00109 0.00152 0.00340 Eigenvalues --- 0.00378 0.00918 0.01282 0.01830 0.02455 Eigenvalues --- 0.02626 0.03018 0.03052 0.03054 0.03140 Eigenvalues --- 0.03157 0.03274 0.03294 0.03373 0.03393 Eigenvalues --- 0.03449 0.03782 0.04021 0.04115 0.04547 Eigenvalues --- 0.04665 0.05779 0.05842 0.06487 0.06635 Eigenvalues --- 0.06783 0.06836 0.06872 0.07016 0.07352 Eigenvalues --- 0.07368 0.07444 0.07504 0.08309 0.08439 Eigenvalues --- 0.08719 0.09270 0.09507 0.09560 0.09866 Eigenvalues --- 0.10272 0.11877 0.12751 0.14412 0.15362 Eigenvalues --- 0.16393 0.16771 0.23495 0.24139 0.24479 Eigenvalues --- 0.24540 0.25058 0.25248 0.25402 0.25411 Eigenvalues --- 0.25432 0.25434 0.25455 0.25473 0.25694 Eigenvalues --- 0.26077 0.26834 0.27064 0.27201 0.27458 Eigenvalues --- 0.27498 0.31507 0.31869 0.34534 0.34614 Eigenvalues --- 0.34764 0.35021 0.37190 0.38375 0.40769 Eigenvalues --- 0.41219 0.46952 0.47698 0.76343 Eigenvectors required to have negative eigenvalues: A38 A11 D19 A39 D23 1 -0.36331 -0.30712 -0.25793 0.21872 0.19203 D65 D63 A12 D17 D25 1 -0.18907 -0.18424 0.18046 -0.18041 0.17028 RFO step: Lambda0=1.992198573D-03 Lambda=-8.55423007D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15630037 RMS(Int)= 0.01074638 Iteration 2 RMS(Cart)= 0.03339666 RMS(Int)= 0.00253592 Iteration 3 RMS(Cart)= 0.00053891 RMS(Int)= 0.00252138 Iteration 4 RMS(Cart)= 0.00000404 RMS(Int)= 0.00252138 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00252138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82734 -0.00107 0.00000 0.00033 0.00140 2.82875 R2 2.90714 -0.00009 0.00000 0.00270 0.00183 2.90897 R3 2.09412 -0.00015 0.00000 0.00357 0.00357 2.09769 R4 2.09956 0.00029 0.00000 0.00005 0.00005 2.09961 R5 2.64218 -0.00201 0.00000 0.00250 0.00409 2.64627 R6 2.05576 -0.00098 0.00000 -0.00195 -0.00195 2.05381 R7 2.83069 -0.00171 0.00000 -0.00617 -0.00442 2.82627 R8 2.63938 0.00979 0.00000 0.00158 0.00158 2.64097 R9 2.91209 -0.00089 0.00000 -0.00760 -0.00755 2.90454 R10 2.09137 -0.00011 0.00000 0.00784 0.00784 2.09920 R11 2.09981 -0.00019 0.00000 -0.00815 -0.00815 2.09166 R12 2.89678 0.00067 0.00000 0.01467 0.01130 2.90808 R13 2.08710 -0.00001 0.00000 -0.00076 -0.00076 2.08634 R14 2.09186 0.00005 0.00000 -0.00004 -0.00004 2.09182 R15 2.08606 -0.00001 0.00000 0.00053 0.00053 2.08659 R16 2.09412 0.00009 0.00000 -0.00182 -0.00182 2.09230 R17 2.82451 -0.00237 0.00000 -0.02440 -0.02397 2.80054 R18 2.96526 -0.00047 0.00000 -0.00632 -0.00668 2.95859 R19 2.08366 0.00013 0.00000 0.00442 0.00442 2.08809 R20 2.08586 -0.00007 0.00000 0.00163 0.00163 2.08749 R21 2.68742 -0.00047 0.00000 0.03348 0.03403 2.72145 R22 2.83096 -0.00086 0.00000 -0.00603 -0.00563 2.82533 R23 2.05447 -0.00050 0.00000 -0.00734 -0.00734 2.04713 R24 2.96849 -0.00029 0.00000 -0.00698 -0.00736 2.96114 R25 2.08007 0.00053 0.00000 0.01144 0.01144 2.09151 R26 2.08383 -0.00011 0.00000 -0.00128 -0.00128 2.08254 R27 2.93652 -0.00077 0.00000 -0.00732 -0.00788 2.92863 R28 2.09387 0.00001 0.00000 -0.00260 -0.00260 2.09127 R29 2.07671 -0.00002 0.00000 0.00627 0.00627 2.08298 R30 2.08926 -0.00001 0.00000 0.00073 0.00073 2.08999 R31 2.08010 0.00000 0.00000 0.00433 0.00433 2.08444 A1 1.95891 0.00005 0.00000 0.00566 0.00447 1.96338 A2 1.92635 -0.00012 0.00000 -0.01864 -0.01827 1.90808 A3 1.89247 0.00012 0.00000 0.01844 0.01815 1.91062 A4 1.93050 0.00041 0.00000 -0.02262 -0.02137 1.90913 A5 1.90650 -0.00044 0.00000 0.01812 0.01699 1.92349 A6 1.84512 -0.00003 0.00000 0.00010 0.00024 1.84536 A7 2.11560 -0.00013 0.00000 -0.01267 -0.01177 2.10383 A8 2.03497 -0.00252 0.00000 -0.06140 -0.06162 1.97335 A9 2.12314 0.00271 0.00000 0.06513 0.06268 2.18582 A10 2.10694 0.00159 0.00000 0.06110 0.05065 2.15759 A11 1.90817 0.01361 0.00000 0.03584 0.02028 1.92845 A12 2.26326 -0.01506 0.00000 -0.07024 -0.08158 2.18168 A13 1.95122 -0.00005 0.00000 -0.02707 -0.02574 1.92548 A14 1.95679 -0.00166 0.00000 -0.04334 -0.04574 1.91104 A15 1.88329 0.00015 0.00000 0.04563 0.04624 1.92953 A16 1.91242 0.00147 0.00000 -0.00337 -0.00278 1.90964 A17 1.90883 0.00018 0.00000 0.03163 0.02822 1.93705 A18 1.84773 -0.00009 0.00000 0.00097 0.00176 1.84949 A19 1.93154 -0.00048 0.00000 -0.01664 -0.01489 1.91665 A20 1.92531 0.00029 0.00000 -0.00315 -0.00325 1.92206 A21 1.91031 -0.00015 0.00000 0.00975 0.00879 1.91909 A22 1.92144 0.00004 0.00000 0.01117 0.01151 1.93294 A23 1.91819 0.00038 0.00000 -0.00207 -0.00348 1.91471 A24 1.85559 -0.00006 0.00000 0.00178 0.00206 1.85765 A25 1.93883 0.00035 0.00000 -0.00854 -0.01221 1.92661 A26 1.92854 0.00009 0.00000 -0.00918 -0.00765 1.92089 A27 1.90401 -0.00037 0.00000 0.01218 0.01284 1.91685 A28 1.92868 0.00009 0.00000 0.00133 0.00201 1.93069 A29 1.90444 -0.00016 0.00000 0.00561 0.00703 1.91146 A30 1.85726 -0.00003 0.00000 -0.00062 -0.00117 1.85609 A31 1.82995 -0.00018 0.00000 -0.00964 -0.01030 1.81965 A32 1.97133 0.00053 0.00000 -0.00161 -0.00170 1.96963 A33 1.95881 -0.00191 0.00000 -0.00760 -0.00743 1.95137 A34 1.93279 -0.00033 0.00000 -0.01697 -0.01678 1.91601 A35 1.90699 0.00205 0.00000 0.03780 0.03793 1.94492 A36 1.86438 -0.00008 0.00000 -0.00065 -0.00064 1.86374 A37 2.37348 -0.01245 0.00000 0.00190 0.00095 2.37443 A38 1.93810 0.01091 0.00000 -0.05320 -0.05383 1.88428 A39 1.94395 0.00100 0.00000 0.03575 0.03523 1.97917 A40 1.95967 0.00088 0.00000 -0.02637 -0.02677 1.93290 A41 2.07746 -0.00082 0.00000 0.03338 0.03143 2.10889 A42 1.99811 0.00127 0.00000 0.05972 0.05817 2.05627 A43 1.79963 -0.00047 0.00000 0.02664 0.02604 1.82567 A44 2.00706 -0.00007 0.00000 -0.03078 -0.03048 1.97658 A45 1.93426 0.00027 0.00000 0.01366 0.01338 1.94764 A46 1.91095 -0.00018 0.00000 -0.00515 -0.00484 1.90611 A47 1.94522 0.00064 0.00000 0.00374 0.00348 1.94871 A48 1.86780 -0.00016 0.00000 -0.00709 -0.00712 1.86068 A49 1.98046 0.00051 0.00000 0.02350 0.02192 2.00238 A50 1.86604 -0.00001 0.00000 0.01594 0.01586 1.88190 A51 1.93404 -0.00024 0.00000 -0.02172 -0.02105 1.91299 A52 1.88108 -0.00029 0.00000 0.00686 0.00664 1.88772 A53 1.92704 0.00002 0.00000 -0.01913 -0.01851 1.90853 A54 1.87003 -0.00003 0.00000 -0.00479 -0.00486 1.86517 A55 1.96114 0.00050 0.00000 0.03747 0.03591 1.99705 A56 1.89058 -0.00017 0.00000 0.00022 0.00056 1.89113 A57 1.92813 -0.00016 0.00000 -0.01932 -0.01866 1.90947 A58 1.90570 -0.00024 0.00000 -0.01233 -0.01207 1.89363 A59 1.91633 -0.00012 0.00000 -0.01046 -0.00985 1.90648 A60 1.85882 0.00015 0.00000 0.00273 0.00237 1.86120 D1 0.18569 -0.00127 0.00000 -0.13123 -0.13123 0.05445 D2 -2.81077 -0.00194 0.00000 -0.06856 -0.07281 -2.88357 D3 2.34782 -0.00079 0.00000 -0.17036 -0.16879 2.17904 D4 -0.64863 -0.00146 0.00000 -0.10769 -0.11036 -0.75899 D5 -1.92191 -0.00083 0.00000 -0.16990 -0.16836 -2.09028 D6 1.36482 -0.00151 0.00000 -0.10723 -0.10994 1.25488 D7 0.62978 -0.00026 0.00000 0.06586 0.06688 0.69666 D8 2.77692 0.00017 0.00000 0.05516 0.05584 2.83276 D9 -1.47027 -0.00003 0.00000 0.05634 0.05757 -1.41270 D10 -1.53004 -0.00044 0.00000 0.10282 0.10272 -1.42732 D11 0.61710 -0.00001 0.00000 0.09211 0.09168 0.70877 D12 2.65310 -0.00021 0.00000 0.09329 0.09340 2.74650 D13 2.72926 -0.00038 0.00000 0.10495 0.10489 2.83415 D14 -1.40679 0.00005 0.00000 0.09425 0.09385 -1.31294 D15 0.62922 -0.00015 0.00000 0.09543 0.09557 0.72479 D16 -0.57575 0.00201 0.00000 0.16128 0.16562 -0.41013 D17 2.66137 0.00141 0.00000 -0.09814 -0.10992 2.55146 D18 2.41333 0.00226 0.00000 0.08448 0.08838 2.50171 D19 -0.63273 0.00167 0.00000 -0.17494 -0.18715 -0.81988 D20 0.08320 -0.00160 0.00000 -0.12529 -0.12855 -0.04535 D21 2.23874 -0.00095 0.00000 -0.18253 -0.18145 2.05729 D22 -2.01645 -0.00190 0.00000 -0.17770 -0.17813 -2.19459 D23 3.10759 0.00116 0.00000 0.20184 0.19485 -2.98075 D24 -1.02006 0.00182 0.00000 0.14461 0.14195 -0.87811 D25 1.00793 0.00086 0.00000 0.14943 0.14527 1.15320 D26 3.04196 0.00116 0.00000 0.07776 0.07167 3.11363 D27 -0.38162 -0.00031 0.00000 0.00309 -0.00128 -0.38291 D28 0.00711 -0.00095 0.00000 -0.22247 -0.21809 -0.21098 D29 2.86671 -0.00241 0.00000 -0.29713 -0.29105 2.57566 D30 0.72552 0.00010 0.00000 0.07470 0.07346 0.79898 D31 2.85624 0.00002 0.00000 0.07547 0.07583 2.93206 D32 -1.39111 0.00003 0.00000 0.08157 0.08164 -1.30947 D33 -1.45486 0.00120 0.00000 0.15246 0.15036 -1.30450 D34 0.67585 0.00112 0.00000 0.15323 0.15273 0.82858 D35 2.71169 0.00113 0.00000 0.15933 0.15854 2.87023 D36 2.81018 0.00038 0.00000 0.13538 0.13365 2.94383 D37 -1.34229 0.00030 0.00000 0.13615 0.13601 -1.20628 D38 0.69355 0.00031 0.00000 0.14226 0.14183 0.83537 D39 -1.09657 0.00094 0.00000 -0.05321 -0.05196 -1.14853 D40 3.03956 0.00051 0.00000 -0.03645 -0.03523 3.00432 D41 1.00322 0.00059 0.00000 -0.03980 -0.03918 0.96404 D42 3.05363 0.00087 0.00000 -0.04564 -0.04558 3.00805 D43 0.90657 0.00045 0.00000 -0.02889 -0.02885 0.87772 D44 -1.12977 0.00052 0.00000 -0.03223 -0.03279 -1.16256 D45 1.01540 0.00070 0.00000 -0.05318 -0.05283 0.96257 D46 -1.13166 0.00027 0.00000 -0.03643 -0.03610 -1.16776 D47 3.11519 0.00034 0.00000 -0.03977 -0.04005 3.07514 D48 2.20465 -0.00011 0.00000 -0.12451 -0.12518 2.07947 D49 -0.65430 0.00025 0.00000 -0.03965 -0.03932 -0.69361 D50 -1.97242 -0.00034 0.00000 -0.15240 -0.15302 -2.12543 D51 1.45182 0.00002 0.00000 -0.06754 -0.06716 1.38467 D52 0.13654 -0.00146 0.00000 -0.16003 -0.16050 -0.02396 D53 -2.72240 -0.00110 0.00000 -0.07517 -0.07464 -2.79705 D54 -0.47552 0.00063 0.00000 0.06312 0.06313 -0.41239 D55 1.63121 0.00054 0.00000 0.07143 0.07142 1.70263 D56 -2.62219 0.00054 0.00000 0.06414 0.06437 -2.55782 D57 -2.60695 0.00029 0.00000 0.08033 0.08019 -2.52676 D58 -0.50022 0.00020 0.00000 0.08863 0.08849 -0.41174 D59 1.52956 0.00020 0.00000 0.08134 0.08144 1.61100 D60 1.62730 -0.00067 0.00000 0.06816 0.06805 1.69535 D61 -2.54916 -0.00076 0.00000 0.07647 0.07635 -2.47281 D62 -0.51937 -0.00076 0.00000 0.06918 0.06930 -0.45007 D63 -1.47691 0.00333 0.00000 0.04926 0.04903 -1.42788 D64 2.40297 0.00108 0.00000 -0.05762 -0.05786 2.34512 D65 1.45554 -0.00056 0.00000 -0.00799 -0.00779 1.44775 D66 -0.94776 -0.00281 0.00000 -0.11488 -0.11468 -1.06244 D67 -0.77673 0.00074 0.00000 0.00328 0.00319 -0.77354 D68 1.30220 0.00017 0.00000 -0.00154 -0.00197 1.30023 D69 -2.86004 0.00012 0.00000 -0.02280 -0.02319 -2.88323 D70 1.66173 0.00196 0.00000 0.09550 0.09606 1.75779 D71 -2.54252 0.00139 0.00000 0.09068 0.09090 -2.45162 D72 -0.42158 0.00134 0.00000 0.06942 0.06968 -0.35190 D73 -0.38202 0.00040 0.00000 0.07114 0.07120 -0.31082 D74 1.68942 0.00034 0.00000 0.10391 0.10398 1.79340 D75 -2.56154 0.00017 0.00000 0.09588 0.09600 -2.46554 D76 -2.52643 0.00084 0.00000 0.09469 0.09472 -2.43170 D77 -0.45498 0.00078 0.00000 0.12745 0.12750 -0.32748 D78 1.57724 0.00061 0.00000 0.11942 0.11952 1.69676 D79 1.69369 0.00076 0.00000 0.10444 0.10447 1.79816 D80 -2.51805 0.00070 0.00000 0.13720 0.13725 -2.38080 D81 -0.48582 0.00053 0.00000 0.12918 0.12926 -0.35656 D82 1.05827 -0.00094 0.00000 -0.09356 -0.09378 0.96450 D83 -1.03973 -0.00090 0.00000 -0.10952 -0.10943 -1.14915 D84 -3.07163 -0.00088 0.00000 -0.09979 -0.10002 3.11154 D85 -1.00450 -0.00105 0.00000 -0.13195 -0.13202 -1.13652 D86 -3.10250 -0.00100 0.00000 -0.14791 -0.14767 3.03302 D87 1.14879 -0.00099 0.00000 -0.13818 -0.13826 1.01052 D88 -3.04164 -0.00085 0.00000 -0.11971 -0.11995 3.12160 D89 1.14355 -0.00081 0.00000 -0.13568 -0.13560 1.00795 D90 -0.88836 -0.00079 0.00000 -0.12595 -0.12619 -1.01455 Item Value Threshold Converged? Maximum Force 0.015059 0.000450 NO RMS Force 0.002275 0.000300 NO Maximum Displacement 0.680697 0.001800 NO RMS Displacement 0.179145 0.001200 NO Predicted change in Energy=-7.618226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104691 -0.048994 0.313104 2 6 0 -1.165053 0.713431 1.044594 3 6 0 -1.652412 1.922785 0.533805 4 6 0 -0.885322 2.791506 -0.411558 5 6 0 0.507493 2.196329 -0.672806 6 6 0 0.386788 0.686796 -0.946533 7 1 0 0.753889 -0.228777 0.993349 8 1 0 -1.337574 0.343182 2.051746 9 1 0 -1.438064 2.872985 -1.371677 10 1 0 0.987053 2.711030 -1.523701 11 1 0 1.356570 0.272059 -1.273220 12 1 0 -0.491285 -1.055153 0.043557 13 1 0 -0.321372 0.517546 -1.780648 14 1 0 1.161215 2.365496 0.204323 15 1 0 -0.808050 3.822475 -0.016257 16 6 0 -4.045169 3.105943 0.612330 17 6 0 -3.008028 2.071923 0.839058 18 6 0 -3.551674 0.763566 1.097174 19 6 0 -3.889428 0.068439 -0.182685 20 6 0 -4.609055 1.159595 -1.046917 21 6 0 -5.133544 2.378620 -0.246504 22 1 0 -4.495239 3.475435 1.551408 23 1 0 -4.192810 0.587597 1.952454 24 1 0 -2.999419 -0.299557 -0.728052 25 1 0 -3.885851 1.526681 -1.799847 26 1 0 -5.938160 2.034465 0.429761 27 1 0 -3.637685 3.987242 0.085526 28 1 0 -5.593262 3.100007 -0.942889 29 1 0 -5.443486 0.700751 -1.602054 30 1 0 -4.537246 -0.806275 -0.010382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496909 0.000000 3 C 2.516359 1.400344 0.000000 4 C 3.033639 2.552847 1.495599 0.000000 5 C 2.527502 2.818840 2.489161 1.537016 0.000000 6 C 1.539358 2.524580 2.806672 2.516797 1.538892 7 H 1.110052 2.138392 3.260473 3.712531 2.952613 8 H 2.167183 1.086832 2.213236 3.502384 3.776455 9 H 3.626890 3.252164 2.140020 1.110851 2.175195 10 H 3.490486 3.901038 3.438232 2.179249 1.104046 11 H 2.180546 3.453354 3.878686 3.480826 2.187292 12 H 1.111065 2.141011 3.233679 3.893480 3.476042 13 H 2.179843 2.955022 3.017127 2.713548 2.175464 14 H 2.728391 2.974374 2.867237 2.179245 1.106944 15 H 3.948603 3.304393 2.150427 1.106856 2.192272 16 C 5.056732 3.769090 2.670452 3.336443 4.817229 17 C 3.633770 2.298761 1.397539 2.566656 3.828850 18 C 3.627218 2.387726 2.295293 3.673996 4.654296 19 C 3.818879 3.056869 2.992691 4.061051 4.909282 20 C 4.857946 4.053965 3.438442 4.114973 5.233912 21 C 5.612115 4.493184 3.596519 4.271429 5.660058 22 H 5.764713 4.356107 3.395277 4.165633 5.622327 23 H 4.450330 3.163441 3.201393 4.624419 5.618972 24 H 3.086461 2.744689 2.888861 3.758224 4.304757 25 H 4.609175 4.019324 3.254395 3.539817 4.584771 26 H 6.195464 4.990561 4.288465 5.178041 6.541276 27 H 5.368896 4.213260 2.899007 3.041772 4.578748 28 H 6.451212 5.408777 4.369986 4.747861 6.173231 29 H 5.721248 5.030893 4.519679 5.154163 6.205997 30 H 4.508399 3.846318 4.008264 5.142132 5.907946 6 7 8 9 10 6 C 0.000000 7 H 2.176277 0.000000 8 H 3.475798 2.412791 0.000000 9 H 2.879280 4.474252 4.257913 0.000000 10 H 2.188827 3.877160 4.877952 2.435268 0.000000 11 H 1.104177 2.398207 4.280055 3.818964 2.479488 12 H 2.187619 1.770724 2.589280 4.281302 4.338884 13 H 1.107196 3.067286 3.968666 2.638627 2.566977 14 H 2.177669 2.742030 3.707651 3.081813 1.770817 15 H 3.482174 4.457757 4.081974 1.770766 2.594242 16 C 5.284371 5.856321 4.127450 3.284441 5.481044 17 C 4.078196 4.412374 2.692503 2.827337 4.685270 18 C 4.437805 4.419660 2.447482 3.874561 5.591211 19 C 4.387694 4.799145 3.402958 3.910034 5.706284 20 C 5.019169 5.903510 4.579392 3.618889 5.826723 21 C 5.816044 6.557257 4.882043 3.894481 6.261265 22 H 6.152269 6.448718 4.475735 4.272434 6.332151 23 H 5.420949 5.104525 2.867398 4.884820 6.589659 24 H 3.533699 4.129837 3.301836 3.594038 5.058523 25 H 4.437229 5.693046 4.767511 2.826221 5.022363 26 H 6.611760 7.086848 5.163009 4.919264 7.227194 27 H 5.306079 6.155069 4.736634 2.864148 5.060289 28 H 6.448612 7.424025 5.888871 4.183428 6.617340 29 H 5.867026 6.782890 5.507869 4.562354 6.737892 30 H 5.229890 5.416373 3.976371 4.999501 6.721566 11 12 13 14 15 11 H 0.000000 12 H 2.628681 0.000000 13 H 1.770095 2.414534 0.000000 14 H 2.569781 3.802295 3.090808 0.000000 15 H 4.344075 4.888270 3.777895 2.459563 0.000000 16 C 6.384746 5.501665 5.127651 5.274578 3.374534 17 C 5.172131 4.092117 4.061657 4.227488 2.938690 18 C 5.472769 3.712658 4.333270 5.057142 4.257244 19 C 5.362017 3.586227 3.935252 5.561946 4.859566 20 C 6.035529 4.801070 4.397137 6.026261 4.754034 21 C 6.900241 5.781479 5.382768 6.310896 4.565921 22 H 7.244571 6.231493 6.105151 5.919635 4.021614 23 H 6.426520 4.477031 5.378567 5.906139 5.079061 24 H 4.427030 2.730759 2.991246 5.028192 4.722277 25 H 5.416123 4.646191 3.704623 5.494833 4.233761 26 H 7.695408 6.274022 6.223765 7.110663 5.451050 27 H 6.371134 5.943681 5.149692 5.066914 2.836255 28 H 7.510431 6.653465 5.929905 6.890469 4.927359 29 H 6.821485 5.505954 5.128499 7.046733 5.809232 30 H 6.123286 4.053968 4.760245 6.525235 5.944095 16 17 18 19 20 16 C 0.000000 17 C 1.481980 0.000000 18 C 2.442405 1.440129 0.000000 19 C 3.143682 2.415527 1.495098 0.000000 20 C 2.619035 2.636766 2.423226 1.566965 0.000000 21 C 1.565616 2.406310 2.629864 2.624658 1.549765 22 H 1.104968 2.165430 2.907040 3.870621 3.482437 23 H 2.856536 2.201496 1.083293 2.218193 3.081666 24 H 3.806264 2.842503 2.183270 1.106780 2.195843 25 H 2.887568 2.834022 3.014424 2.177544 1.106653 26 H 2.182845 2.958818 2.784949 2.904763 2.170829 27 H 1.104651 2.152376 3.379780 3.936029 3.197120 28 H 2.194386 3.303895 3.713340 3.559685 2.178230 29 H 3.555803 3.710875 3.296776 2.197617 1.102265 30 H 3.991912 3.368097 2.159267 1.102035 2.223557 21 22 23 24 25 21 C 0.000000 22 H 2.200664 0.000000 23 H 2.988002 2.931196 0.000000 24 H 3.458180 4.656606 3.065344 0.000000 25 H 2.166890 3.924272 3.880189 2.295573 0.000000 26 H 1.105976 2.327339 2.730983 3.927389 3.072616 27 H 2.221599 1.773740 3.918057 4.409755 3.109756 28 H 1.103037 2.751020 4.081234 4.281496 2.474870 29 H 2.179180 4.306085 3.769817 2.781718 1.774122 30 H 3.248828 4.557850 2.431921 1.771080 3.011509 26 27 28 29 30 26 H 0.000000 27 H 3.037107 0.000000 28 H 1.771581 2.380989 0.000000 29 H 2.480276 4.112161 2.492661 0.000000 30 H 3.197826 4.878136 4.152563 2.371880 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317311 -1.270702 -0.295601 2 6 0 -1.122560 -0.732895 -1.019529 3 6 0 -0.514436 0.457688 -0.602804 4 6 0 -1.219325 1.516266 0.184191 5 6 0 -2.691608 1.130559 0.398740 6 6 0 -2.786622 -0.341201 0.838152 7 1 0 -3.147556 -1.419993 -1.017141 8 1 0 -0.936942 -1.234015 -1.965905 9 1 0 -0.722120 1.638175 1.170048 10 1 0 -3.152326 1.794004 1.151400 11 1 0 -3.820879 -0.593565 1.131126 12 1 0 -2.083210 -2.279384 0.107170 13 1 0 -2.160483 -0.499951 1.737392 14 1 0 -3.261193 1.277627 -0.538954 15 1 0 -1.136227 2.497030 -0.322097 16 6 0 2.012567 1.320960 -0.621157 17 6 0 0.865526 0.403227 -0.816938 18 6 0 1.248696 -0.982881 -0.893485 19 6 0 1.411617 -1.563666 0.474531 20 6 0 2.211897 -0.477839 1.271971 21 6 0 2.940430 0.568118 0.390502 22 1 0 2.565179 1.522746 -1.556494 23 1 0 1.913818 -1.332758 -1.673692 24 1 0 0.448654 -1.754810 0.985538 25 1 0 1.496979 0.058861 1.924295 26 1 0 3.734077 0.052764 -0.181963 27 1 0 1.691432 2.299973 -0.222838 28 1 0 3.445782 1.302218 1.040431 29 1 0 2.942667 -0.969432 1.934768 30 1 0 1.949126 -2.525290 0.445473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7412738 0.6675676 0.5995852 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 416.9230501070 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 0.010927 0.002587 0.019378 Ang= 2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.922103413248E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 0.003374721 0.001567978 -0.000548889 2 6 0.000439614 0.003083448 -0.001433252 3 6 -0.000845364 -0.001848611 -0.001904098 4 6 0.001680429 -0.001468184 -0.001277767 5 6 0.000754942 -0.000376502 -0.001716127 6 6 0.000877178 0.000441918 0.000276414 7 1 0.000404665 -0.000789802 -0.000130877 8 1 -0.007612869 0.002280277 -0.002396758 9 1 -0.000432619 0.000686322 0.000629421 10 1 0.000141349 -0.000520679 -0.000110932 11 1 0.000025752 0.000378358 0.000110366 12 1 -0.000138126 0.001252086 0.000108572 13 1 0.000295652 -0.000112302 0.000187530 14 1 0.000054920 0.000171825 -0.000285123 15 1 0.000201447 -0.000671541 0.000718097 16 6 0.000603856 0.000121711 -0.001837518 17 6 -0.003097800 -0.013859497 0.012546905 18 6 0.003289022 0.009687758 0.000145558 19 6 0.002137507 -0.000794679 0.000399694 20 6 -0.000176869 -0.000637796 -0.001091752 21 6 -0.001413397 0.002074600 -0.000800753 22 1 0.000382426 0.000351759 0.000024791 23 1 0.001385070 -0.000365250 -0.001609808 24 1 -0.001205521 -0.000281321 0.000147229 25 1 -0.000230809 -0.000354089 -0.000386205 26 1 -0.000293470 0.000396501 -0.000013703 27 1 -0.000307616 -0.000794020 0.000044115 28 1 0.000358589 0.000000120 -0.000130623 29 1 -0.000172681 -0.000121372 0.000557956 30 1 -0.000479998 0.000500985 -0.000222464 ------------------------------------------------------------------- Cartesian Forces: Max 0.013859497 RMS 0.002601988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009061875 RMS 0.001601491 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 --- -0.07410 0.00108 0.00116 0.00299 0.00350 Eigenvalues --- 0.00450 0.01046 0.01303 0.01857 0.02462 Eigenvalues --- 0.02645 0.03020 0.03052 0.03054 0.03142 Eigenvalues --- 0.03158 0.03283 0.03303 0.03373 0.03400 Eigenvalues --- 0.03458 0.03799 0.04020 0.04112 0.04544 Eigenvalues --- 0.04689 0.05781 0.05858 0.06479 0.06639 Eigenvalues --- 0.06787 0.06836 0.06872 0.07016 0.07360 Eigenvalues --- 0.07369 0.07447 0.07519 0.08368 0.08570 Eigenvalues --- 0.08740 0.09426 0.09510 0.09557 0.09901 Eigenvalues --- 0.10271 0.12157 0.12718 0.14181 0.15154 Eigenvalues --- 0.16331 0.16654 0.23549 0.24142 0.24477 Eigenvalues --- 0.24540 0.25065 0.25249 0.25402 0.25410 Eigenvalues --- 0.25432 0.25434 0.25454 0.25473 0.25713 Eigenvalues --- 0.26085 0.26890 0.27064 0.27223 0.27448 Eigenvalues --- 0.27491 0.31490 0.31892 0.34553 0.34615 Eigenvalues --- 0.34755 0.35060 0.37412 0.38408 0.40897 Eigenvalues --- 0.41312 0.46977 0.47708 0.76393 Eigenvectors required to have negative eigenvalues: A38 A11 D19 A39 D23 1 0.36019 0.31557 0.23393 -0.22141 -0.21509 D24 D25 D63 D65 D67 1 -0.19294 -0.19091 0.19071 0.19010 -0.16095 RFO step: Lambda0=1.366716827D-04 Lambda=-3.58746090D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03920993 RMS(Int)= 0.00100501 Iteration 2 RMS(Cart)= 0.00278136 RMS(Int)= 0.00035910 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00035910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82875 0.00310 0.00000 -0.00033 -0.00020 2.82855 R2 2.90897 0.00012 0.00000 -0.00090 -0.00089 2.90808 R3 2.09769 0.00036 0.00000 0.00026 0.00026 2.09796 R4 2.09961 -0.00111 0.00000 -0.00361 -0.00361 2.09600 R5 2.64627 -0.00824 0.00000 0.00800 0.00810 2.65436 R6 2.05381 -0.00179 0.00000 -0.00287 -0.00287 2.05095 R7 2.82627 0.00189 0.00000 -0.00483 -0.00472 2.82155 R8 2.64097 0.00051 0.00000 -0.00279 -0.00279 2.63818 R9 2.90454 0.00111 0.00000 0.00326 0.00327 2.90781 R10 2.09920 -0.00028 0.00000 -0.00239 -0.00239 2.09681 R11 2.09166 -0.00035 0.00000 0.00146 0.00146 2.09311 R12 2.90808 -0.00200 0.00000 -0.00453 -0.00489 2.90320 R13 2.08634 -0.00010 0.00000 -0.00125 -0.00125 2.08509 R14 2.09182 -0.00017 0.00000 0.00115 0.00115 2.09297 R15 2.08659 -0.00015 0.00000 -0.00058 -0.00058 2.08601 R16 2.09230 -0.00031 0.00000 0.00037 0.00037 2.09267 R17 2.80054 0.00116 0.00000 0.00225 0.00247 2.80301 R18 2.95859 -0.00001 0.00000 -0.00349 -0.00349 2.95510 R19 2.08809 -0.00002 0.00000 -0.00012 -0.00012 2.08796 R20 2.08749 -0.00077 0.00000 -0.00188 -0.00188 2.08561 R21 2.72145 -0.00906 0.00000 -0.02089 -0.02103 2.70042 R22 2.82533 0.00095 0.00000 0.00488 0.00517 2.83050 R23 2.04713 -0.00203 0.00000 -0.00461 -0.00461 2.04251 R24 2.96114 0.00076 0.00000 -0.00052 -0.00051 2.96063 R25 2.09151 -0.00095 0.00000 -0.00673 -0.00673 2.08478 R26 2.08254 -0.00015 0.00000 0.00211 0.00211 2.08466 R27 2.92863 0.00112 0.00000 0.00134 0.00096 2.92960 R28 2.09127 -0.00001 0.00000 -0.00117 -0.00117 2.09010 R29 2.08298 -0.00010 0.00000 0.00093 0.00093 2.08391 R30 2.08999 0.00008 0.00000 -0.00039 -0.00039 2.08961 R31 2.08444 -0.00007 0.00000 0.00020 0.00020 2.08464 A1 1.96338 0.00018 0.00000 -0.00075 -0.00082 1.96257 A2 1.90808 0.00049 0.00000 0.00500 0.00500 1.91308 A3 1.91062 -0.00047 0.00000 -0.00203 -0.00203 1.90859 A4 1.90913 0.00034 0.00000 0.00655 0.00673 1.91587 A5 1.92349 -0.00052 0.00000 -0.00656 -0.00674 1.91675 A6 1.84536 -0.00002 0.00000 -0.00219 -0.00218 1.84318 A7 2.10383 0.00096 0.00000 0.00225 0.00228 2.10612 A8 1.97335 0.00538 0.00000 0.04430 0.04438 2.01773 A9 2.18582 -0.00619 0.00000 -0.04810 -0.04818 2.13764 A10 2.15759 -0.00032 0.00000 -0.00077 -0.00120 2.15638 A11 1.92845 -0.00548 0.00000 -0.05106 -0.05180 1.87665 A12 2.18168 0.00602 0.00000 0.06121 0.06090 2.24258 A13 1.92548 0.00098 0.00000 0.00993 0.00992 1.93540 A14 1.91104 -0.00062 0.00000 -0.00343 -0.00371 1.90733 A15 1.92953 -0.00051 0.00000 -0.01021 -0.01009 1.91944 A16 1.90964 0.00088 0.00000 0.01325 0.01355 1.92319 A17 1.93705 -0.00086 0.00000 -0.00963 -0.00993 1.92713 A18 1.84949 0.00011 0.00000 -0.00008 -0.00006 1.84943 A19 1.91665 -0.00035 0.00000 0.00505 0.00515 1.92180 A20 1.92206 0.00102 0.00000 0.00686 0.00684 1.92890 A21 1.91909 -0.00052 0.00000 -0.00806 -0.00813 1.91097 A22 1.93294 -0.00010 0.00000 0.00114 0.00116 1.93411 A23 1.91471 0.00005 0.00000 -0.00400 -0.00415 1.91056 A24 1.85765 -0.00010 0.00000 -0.00137 -0.00133 1.85632 A25 1.92661 -0.00045 0.00000 0.00540 0.00514 1.93175 A26 1.92089 0.00089 0.00000 0.00326 0.00336 1.92425 A27 1.91685 -0.00051 0.00000 -0.00705 -0.00701 1.90984 A28 1.93069 -0.00015 0.00000 -0.00013 -0.00008 1.93061 A29 1.91146 0.00030 0.00000 -0.00217 -0.00209 1.90938 A30 1.85609 -0.00006 0.00000 0.00036 0.00032 1.85641 A31 1.81965 0.00075 0.00000 0.01275 0.01279 1.83244 A32 1.96963 -0.00039 0.00000 -0.00047 -0.00032 1.96931 A33 1.95137 -0.00013 0.00000 -0.00853 -0.00876 1.94262 A34 1.91601 -0.00015 0.00000 0.00216 0.00168 1.91768 A35 1.94492 -0.00016 0.00000 -0.00467 -0.00421 1.94071 A36 1.86374 0.00008 0.00000 -0.00115 -0.00115 1.86259 A37 2.37443 -0.00521 0.00000 -0.04732 -0.04720 2.32723 A38 1.88428 0.00368 0.00000 -0.00739 -0.00827 1.87601 A39 1.97917 0.00133 0.00000 0.03683 0.03563 2.01481 A40 1.93290 0.00126 0.00000 0.01427 0.01358 1.94649 A41 2.10889 -0.00021 0.00000 -0.00217 -0.00212 2.10677 A42 2.05627 -0.00105 0.00000 -0.01853 -0.01796 2.03832 A43 1.82567 0.00022 0.00000 0.01953 0.01939 1.84505 A44 1.97658 0.00010 0.00000 0.00858 0.00852 1.98510 A45 1.94764 0.00028 0.00000 -0.01203 -0.01194 1.93571 A46 1.90611 -0.00028 0.00000 0.00005 -0.00037 1.90573 A47 1.94871 -0.00035 0.00000 -0.01466 -0.01435 1.93436 A48 1.86068 0.00000 0.00000 -0.00172 -0.00174 1.85894 A49 2.00238 -0.00017 0.00000 0.01002 0.00937 2.01175 A50 1.88190 -0.00093 0.00000 0.00015 0.00026 1.88215 A51 1.91299 0.00087 0.00000 -0.00627 -0.00602 1.90697 A52 1.88772 0.00081 0.00000 0.00255 0.00268 1.89040 A53 1.90853 -0.00057 0.00000 -0.00735 -0.00711 1.90142 A54 1.86517 -0.00001 0.00000 0.00063 0.00054 1.86571 A55 1.99705 -0.00095 0.00000 0.00261 0.00243 1.99949 A56 1.89113 -0.00078 0.00000 -0.00114 -0.00112 1.89002 A57 1.90947 0.00122 0.00000 -0.00126 -0.00118 1.90829 A58 1.89363 0.00081 0.00000 0.00285 0.00271 1.89633 A59 1.90648 -0.00010 0.00000 -0.00504 -0.00479 1.90168 A60 1.86120 -0.00015 0.00000 0.00206 0.00204 1.86324 D1 0.05445 -0.00091 0.00000 -0.03208 -0.03240 0.02206 D2 -2.88357 -0.00093 0.00000 -0.01870 -0.01906 -2.90263 D3 2.17904 -0.00001 0.00000 -0.02073 -0.02081 2.15823 D4 -0.75899 -0.00003 0.00000 -0.00735 -0.00748 -0.76647 D5 -2.09028 -0.00003 0.00000 -0.02169 -0.02177 -2.11204 D6 1.25488 -0.00005 0.00000 -0.00830 -0.00843 1.24645 D7 0.69666 0.00045 0.00000 0.01806 0.01812 0.71479 D8 2.83276 0.00056 0.00000 0.02369 0.02377 2.85652 D9 -1.41270 0.00070 0.00000 0.02187 0.02198 -1.39072 D10 -1.42732 -0.00053 0.00000 0.00758 0.00752 -1.41981 D11 0.70877 -0.00043 0.00000 0.01321 0.01316 0.72193 D12 2.74650 -0.00028 0.00000 0.01139 0.01138 2.75788 D13 2.83415 -0.00041 0.00000 0.01017 0.01011 2.84426 D14 -1.31294 -0.00030 0.00000 0.01580 0.01575 -1.29718 D15 0.72479 -0.00016 0.00000 0.01398 0.01397 0.73876 D16 -0.41013 0.00160 0.00000 0.01811 0.01848 -0.39165 D17 2.55146 0.00347 0.00000 0.07824 0.07645 2.62790 D18 2.50171 0.00318 0.00000 0.01531 0.01610 2.51782 D19 -0.81988 0.00505 0.00000 0.07544 0.07407 -0.74581 D20 -0.04535 -0.00047 0.00000 0.01463 0.01467 -0.03068 D21 2.05729 0.00084 0.00000 0.03509 0.03543 2.09272 D22 -2.19459 0.00031 0.00000 0.02702 0.02740 -2.16718 D23 -2.98075 -0.00131 0.00000 -0.04154 -0.04266 -3.02341 D24 -0.87811 0.00000 0.00000 -0.02108 -0.02190 -0.90001 D25 1.15320 -0.00053 0.00000 -0.02914 -0.02993 1.12327 D26 3.11363 0.00072 0.00000 0.03467 0.03405 -3.13550 D27 -0.38291 0.00080 0.00000 -0.02310 -0.02238 -0.40529 D28 -0.21098 0.00180 0.00000 0.08781 0.08709 -0.12389 D29 2.57566 0.00189 0.00000 0.03004 0.03066 2.60632 D30 0.79898 -0.00017 0.00000 -0.02981 -0.02994 0.76904 D31 2.93206 0.00014 0.00000 -0.02055 -0.02047 2.91159 D32 -1.30947 0.00032 0.00000 -0.02294 -0.02291 -1.33238 D33 -1.30450 -0.00058 0.00000 -0.04025 -0.04054 -1.34504 D34 0.82858 -0.00026 0.00000 -0.03099 -0.03107 0.79751 D35 2.87023 -0.00009 0.00000 -0.03338 -0.03351 2.83672 D36 2.94383 -0.00074 0.00000 -0.04254 -0.04276 2.90106 D37 -1.20628 -0.00043 0.00000 -0.03327 -0.03329 -1.23957 D38 0.83537 -0.00025 0.00000 -0.03567 -0.03573 0.79964 D39 -1.14853 0.00156 0.00000 0.01490 0.01505 -1.13349 D40 3.00432 0.00085 0.00000 0.00722 0.00734 3.01166 D41 0.96404 0.00083 0.00000 0.00818 0.00825 0.97229 D42 3.00805 0.00058 0.00000 0.00215 0.00216 3.01021 D43 0.87772 -0.00013 0.00000 -0.00553 -0.00555 0.87217 D44 -1.16256 -0.00015 0.00000 -0.00458 -0.00464 -1.16720 D45 0.96257 0.00074 0.00000 0.00558 0.00561 0.96818 D46 -1.16776 0.00002 0.00000 -0.00210 -0.00209 -1.16985 D47 3.07514 0.00000 0.00000 -0.00114 -0.00118 3.07396 D48 2.07947 0.00061 0.00000 -0.03468 -0.03414 2.04533 D49 -0.69361 0.00028 0.00000 0.03259 0.03339 -0.66023 D50 -2.12543 0.00068 0.00000 -0.02438 -0.02423 -2.14966 D51 1.38467 0.00035 0.00000 0.04289 0.04330 1.42796 D52 -0.02396 0.00041 0.00000 -0.03238 -0.03222 -0.05618 D53 -2.79705 0.00008 0.00000 0.03489 0.03531 -2.76174 D54 -0.41239 -0.00013 0.00000 -0.00352 -0.00315 -0.41555 D55 1.70263 -0.00030 0.00000 0.00103 0.00112 1.70375 D56 -2.55782 -0.00026 0.00000 0.00218 0.00229 -2.55552 D57 -2.52676 -0.00001 0.00000 -0.01139 -0.01108 -2.53784 D58 -0.41174 -0.00018 0.00000 -0.00684 -0.00681 -0.41855 D59 1.61100 -0.00014 0.00000 -0.00569 -0.00564 1.60536 D60 1.69535 0.00009 0.00000 -0.00846 -0.00813 1.68723 D61 -2.47281 -0.00008 0.00000 -0.00391 -0.00386 -2.47666 D62 -0.45007 -0.00004 0.00000 -0.00276 -0.00268 -0.45275 D63 -1.42788 0.00029 0.00000 -0.00884 -0.00750 -1.43538 D64 2.34512 0.00063 0.00000 0.00708 0.00833 2.35344 D65 1.44775 -0.00127 0.00000 -0.06901 -0.06943 1.37831 D66 -1.06244 -0.00094 0.00000 -0.05309 -0.05361 -1.11605 D67 -0.77354 0.00036 0.00000 0.03452 0.03491 -0.73863 D68 1.30023 0.00022 0.00000 0.05154 0.05178 1.35202 D69 -2.88323 0.00050 0.00000 0.04662 0.04681 -2.83642 D70 1.75779 0.00035 0.00000 0.02523 0.02553 1.78331 D71 -2.45162 0.00020 0.00000 0.04225 0.04240 -2.40922 D72 -0.35190 0.00048 0.00000 0.03733 0.03743 -0.31447 D73 -0.31082 -0.00049 0.00000 0.00612 0.00613 -0.30469 D74 1.79340 -0.00024 0.00000 0.01595 0.01587 1.80928 D75 -2.46554 -0.00030 0.00000 0.01344 0.01346 -2.45208 D76 -2.43170 -0.00059 0.00000 -0.01513 -0.01506 -2.44676 D77 -0.32748 -0.00034 0.00000 -0.00531 -0.00531 -0.33280 D78 1.69676 -0.00040 0.00000 -0.00781 -0.00772 1.68903 D79 1.79816 -0.00021 0.00000 -0.00422 -0.00419 1.79397 D80 -2.38080 0.00005 0.00000 0.00560 0.00556 -2.37524 D81 -0.35656 -0.00001 0.00000 0.00310 0.00315 -0.35341 D82 0.96450 -0.00193 0.00000 -0.03067 -0.03083 0.93366 D83 -1.14915 -0.00088 0.00000 -0.03303 -0.03301 -1.18217 D84 3.11154 -0.00109 0.00000 -0.03433 -0.03433 3.07721 D85 -1.13652 -0.00122 0.00000 -0.03923 -0.03931 -1.17583 D86 3.03302 -0.00018 0.00000 -0.04159 -0.04149 2.99153 D87 1.01052 -0.00038 0.00000 -0.04288 -0.04281 0.96772 D88 3.12160 -0.00135 0.00000 -0.03743 -0.03760 3.08400 D89 1.00795 -0.00030 0.00000 -0.03979 -0.03978 0.96817 D90 -1.01455 -0.00051 0.00000 -0.04109 -0.04110 -1.05564 Item Value Threshold Converged? Maximum Force 0.009062 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.204793 0.001800 NO RMS Displacement 0.037967 0.001200 NO Predicted change in Energy=-1.910414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104264 -0.039542 0.312936 2 6 0 -1.199716 0.711447 1.003169 3 6 0 -1.665837 1.932512 0.488668 4 6 0 -0.864549 2.804504 -0.420681 5 6 0 0.530177 2.203706 -0.668724 6 6 0 0.415678 0.695052 -0.935346 7 1 0 0.732192 -0.213652 1.021842 8 1 0 -1.445946 0.368313 2.002937 9 1 0 -1.405395 2.926593 -1.381803 10 1 0 1.026897 2.714228 -1.511395 11 1 0 1.390642 0.279915 -1.244596 12 1 0 -0.470917 -1.047571 0.030675 13 1 0 -0.279043 0.522542 -1.780285 14 1 0 1.169250 2.374071 0.219662 15 1 0 -0.776302 3.820948 0.010477 16 6 0 -4.037005 3.096643 0.606802 17 6 0 -3.008389 2.056218 0.850948 18 6 0 -3.511218 0.740428 1.091587 19 6 0 -3.903262 0.060109 -0.183943 20 6 0 -4.647019 1.146547 -1.033069 21 6 0 -5.141687 2.382698 -0.238973 22 1 0 -4.475959 3.492942 1.540117 23 1 0 -4.118129 0.531958 1.961322 24 1 0 -3.047223 -0.328174 -0.761459 25 1 0 -3.953048 1.494524 -1.820870 26 1 0 -5.950077 2.063544 0.444677 27 1 0 -3.613835 3.959219 0.063709 28 1 0 -5.587353 3.105913 -0.942729 29 1 0 -5.506466 0.682585 -1.545092 30 1 0 -4.563066 -0.801092 0.015898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496804 0.000000 3 C 2.521584 1.404627 0.000000 4 C 3.033945 2.553541 1.493100 0.000000 5 C 2.529493 2.831005 2.497114 1.538747 0.000000 6 C 1.538887 2.523411 2.809239 2.520645 1.536305 7 H 1.110190 2.142061 3.262030 3.706713 2.956763 8 H 2.196033 1.085314 2.188168 3.485251 3.796248 9 H 3.655549 3.261483 2.134172 1.109584 2.185746 10 H 3.491555 3.910495 3.444147 2.185263 1.103385 11 H 2.182362 3.456678 3.882955 3.484003 2.184721 12 H 1.109157 2.137999 3.243221 3.898353 3.473061 13 H 2.174410 2.937847 3.009877 2.720054 2.171801 14 H 2.730580 2.998366 2.881850 2.175236 1.107551 15 H 3.930203 3.291460 2.141525 1.107629 2.187160 16 C 5.038697 3.727798 2.644163 3.347468 4.825293 17 C 3.621548 2.258955 1.396065 2.602503 3.853908 18 C 3.580780 2.313374 2.278159 3.681334 4.644647 19 C 3.832650 3.023680 2.994056 4.101406 4.948273 20 C 4.884174 4.027341 3.438149 4.175035 5.296573 21 C 5.616714 4.458154 3.579618 4.301726 5.690937 22 H 5.752924 4.331142 3.381904 4.166648 5.621610 23 H 4.376631 3.076916 3.184965 4.628627 5.596305 24 H 3.146210 2.758262 2.929461 3.833258 4.383698 25 H 4.660431 4.021100 3.279807 3.635300 4.682914 26 H 6.214005 4.970514 4.286470 5.211570 6.576701 27 H 5.326283 4.154344 2.843032 3.021022 4.559728 28 H 6.444753 5.363893 4.336364 4.761119 6.189768 29 H 5.758256 5.004255 4.522049 5.226302 6.286723 30 H 4.533112 3.817671 4.011240 5.183624 5.953037 6 7 8 9 10 6 C 0.000000 7 H 2.180943 0.000000 8 H 3.493695 2.458763 0.000000 9 H 2.914688 4.495324 4.242983 0.000000 10 H 2.186891 3.882863 4.895794 2.444982 0.000000 11 H 1.103871 2.411205 4.312832 3.852474 2.475757 12 H 2.180822 1.767853 2.616339 4.319992 4.332731 13 H 1.107393 3.068631 3.962098 2.684571 2.565399 14 H 2.172791 2.744235 3.747317 3.082008 1.769896 15 H 3.476581 4.424524 4.042153 1.770331 2.606233 16 C 5.288879 5.820271 4.013298 3.302853 5.502373 17 C 4.094857 4.378751 2.572417 2.883109 4.721989 18 C 4.419392 4.349904 2.287876 3.915542 5.591591 19 C 4.429560 4.797531 3.303912 3.986344 5.754385 20 C 5.083729 5.916816 4.479938 3.714607 5.905907 21 C 5.849563 6.544704 4.768900 3.944840 6.307171 22 H 6.155015 6.413446 4.377040 4.276299 6.340311 23 H 5.382629 4.996416 2.677512 4.926428 6.579769 24 H 3.615095 4.180581 3.269720 3.697828 5.139754 25 H 4.528695 5.740240 4.709077 2.955358 5.136469 26 H 6.655830 7.083182 5.058575 4.973431 7.275148 27 H 5.281086 6.100723 4.621142 2.834259 5.056417 28 H 6.469056 7.403763 5.772577 4.208766 6.650195 29 H 5.953464 6.805384 5.401398 4.677715 6.842042 30 H 5.284998 5.421879 3.877147 5.081348 6.777743 11 12 13 14 15 11 H 0.000000 12 H 2.618002 0.000000 13 H 1.770220 2.404506 0.000000 14 H 2.564870 3.799145 3.086342 0.000000 15 H 4.337023 4.878129 3.785971 2.433595 0.000000 16 C 6.389131 5.497583 5.142613 5.270397 3.392993 17 C 5.186331 4.092080 4.089607 4.237007 2.966964 18 C 5.449592 3.683192 4.329212 5.033471 4.258892 19 C 5.403584 3.613034 3.987120 5.589965 4.894853 20 C 6.103208 4.835860 4.475146 6.074960 4.819113 21 C 6.935727 5.801341 5.429654 6.327587 4.602974 22 H 7.245356 6.239795 6.120658 5.904563 4.016820 23 H 6.378714 4.418650 5.360812 5.863714 5.078490 24 H 4.505312 2.789689 3.069942 5.103271 4.792512 25 H 5.510208 4.692090 3.800620 5.583486 4.342556 26 H 7.740874 6.314399 6.283771 7.129648 5.481327 27 H 6.347734 5.911596 5.131462 5.041321 2.841398 28 H 7.534574 6.661596 5.962672 6.894812 4.956418 29 H 6.915384 5.552768 5.235158 7.109196 5.885878 30 H 6.180944 4.099593 4.830232 6.556115 5.975187 16 17 18 19 20 16 C 0.000000 17 C 1.483288 0.000000 18 C 2.462361 1.429002 0.000000 19 C 3.140653 2.419968 1.497834 0.000000 20 C 2.619956 2.657466 2.443182 1.566696 0.000000 21 C 1.563770 2.417742 2.669433 2.632707 1.550276 22 H 1.104903 2.166308 2.950973 3.883903 3.486563 23 H 2.901537 2.188109 1.080852 2.207028 3.102229 24 H 3.818531 2.878661 2.188831 1.103219 2.192697 25 H 2.909884 2.889029 3.040769 2.177051 1.106034 26 H 2.180235 2.969619 2.849064 2.932297 2.173149 27 H 1.103657 2.146560 3.380485 3.917672 3.190848 28 H 2.191965 3.312128 3.747572 3.562139 2.175202 29 H 3.552132 3.724011 3.307028 2.193277 1.102759 30 H 3.977217 3.358355 2.154014 1.103153 2.213748 21 22 23 24 25 21 C 0.000000 22 H 2.200227 0.000000 23 H 3.051919 3.012123 0.000000 24 H 3.465343 4.683959 3.049624 0.000000 25 H 2.168897 3.945041 3.906246 2.294580 0.000000 26 H 1.105772 2.327272 2.828781 3.949891 3.073208 27 H 2.216160 1.772133 3.949857 4.402691 3.121125 28 H 1.103146 2.747638 4.149383 4.275286 2.457368 29 H 2.174718 4.298671 3.774270 2.771929 1.774374 30 H 3.245964 4.557364 2.399931 1.767970 3.002614 26 27 28 29 30 26 H 0.000000 27 H 3.032614 0.000000 28 H 1.772850 2.373988 0.000000 29 H 2.462320 4.111766 2.498380 0.000000 30 H 3.211509 4.854265 4.151243 2.351168 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304041 -1.281142 -0.301010 2 6 0 -1.083585 -0.742327 -0.979675 3 6 0 -0.505987 0.467556 -0.560699 4 6 0 -1.251423 1.521823 0.189096 5 6 0 -2.721866 1.115776 0.390755 6 6 0 -2.809116 -0.356560 0.820695 7 1 0 -3.108612 -1.437135 -1.049912 8 1 0 -0.817793 -1.221365 -1.916575 9 1 0 -0.762056 1.688512 1.170885 10 1 0 -3.205388 1.770993 1.135306 11 1 0 -3.845072 -0.620372 1.095882 12 1 0 -2.081573 -2.286328 0.111710 13 1 0 -2.195802 -0.511274 1.729667 14 1 0 -3.277555 1.257144 -0.556818 15 1 0 -1.187619 2.486830 -0.350842 16 6 0 1.991951 1.332830 -0.617348 17 6 0 0.861967 0.395794 -0.830052 18 6 0 1.215152 -0.987423 -0.893452 19 6 0 1.439411 -1.560520 0.472116 20 6 0 2.254308 -0.477645 1.258157 21 6 0 2.945364 0.596975 0.380097 22 1 0 2.534433 1.569157 -1.550446 23 1 0 1.846319 -1.360095 -1.687798 24 1 0 0.507435 -1.781280 1.019636 25 1 0 1.559112 0.033472 1.950092 26 1 0 3.750770 0.112942 -0.202796 27 1 0 1.643225 2.293538 -0.200826 28 1 0 3.430033 1.339007 1.036917 29 1 0 3.016504 -0.976222 1.879893 30 1 0 2.000831 -2.508343 0.413944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7466600 0.6654563 0.5949714 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 416.7221476948 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000330 -0.000521 -0.003821 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.906187487801E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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 0.000161434 -0.000060962 0.000538091 2 6 0.000832636 0.002043977 -0.000397785 3 6 0.000388127 -0.002683042 0.002247032 4 6 -0.000531829 0.000415380 -0.000068326 5 6 -0.000433356 -0.000068051 0.000371605 6 6 0.000011695 -0.000027558 -0.000376673 7 1 -0.000024744 0.000026165 -0.000110321 8 1 -0.000230828 -0.001394044 -0.000101245 9 1 0.000284470 0.000235670 -0.000166306 10 1 -0.000466062 -0.000181811 -0.000334708 11 1 0.000145509 0.000127454 0.000328035 12 1 -0.000221624 -0.000248450 -0.000010399 13 1 0.000332614 -0.000123715 -0.000300932 14 1 0.000355063 0.000315399 -0.000328535 15 1 0.000118233 -0.000002064 0.000154822 16 6 -0.000681254 -0.000641353 0.000609659 17 6 0.001113600 0.003213599 -0.002348831 18 6 -0.002300289 -0.000404182 0.000001283 19 6 -0.000083504 0.000140013 0.000178410 20 6 0.000133319 -0.000163399 0.000036717 21 6 0.000250103 0.000354809 -0.000068576 22 1 0.000128379 0.000197788 -0.000033497 23 1 0.000764229 -0.000842727 0.000616390 24 1 0.000294025 -0.000258575 -0.000049050 25 1 -0.000092598 -0.000035620 -0.000208720 26 1 -0.000152721 0.000059614 -0.000096530 27 1 -0.000088212 0.000022274 -0.000199025 28 1 0.000109234 0.000125703 0.000045319 29 1 -0.000014882 -0.000132849 0.000136872 30 1 -0.000100766 -0.000009443 -0.000064777 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213599 RMS 0.000732270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002799305 RMS 0.000379333 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 --- -0.07279 0.00068 0.00123 0.00262 0.00348 Eigenvalues --- 0.00504 0.01024 0.01182 0.01912 0.02456 Eigenvalues --- 0.02608 0.03026 0.03052 0.03055 0.03140 Eigenvalues --- 0.03159 0.03272 0.03302 0.03363 0.03380 Eigenvalues --- 0.03422 0.03846 0.04027 0.04117 0.04544 Eigenvalues --- 0.04691 0.05747 0.05871 0.06489 0.06640 Eigenvalues --- 0.06804 0.06837 0.06873 0.07019 0.07368 Eigenvalues --- 0.07374 0.07451 0.07524 0.08368 0.08597 Eigenvalues --- 0.08854 0.09431 0.09520 0.09572 0.10037 Eigenvalues --- 0.10346 0.12518 0.12869 0.14201 0.15180 Eigenvalues --- 0.16349 0.16649 0.23544 0.24147 0.24479 Eigenvalues --- 0.24541 0.25067 0.25250 0.25402 0.25410 Eigenvalues --- 0.25432 0.25434 0.25454 0.25474 0.25702 Eigenvalues --- 0.26084 0.26882 0.27063 0.27211 0.27448 Eigenvalues --- 0.27492 0.31492 0.31872 0.34551 0.34623 Eigenvalues --- 0.34759 0.35053 0.37502 0.38384 0.40926 Eigenvalues --- 0.41325 0.47020 0.47711 0.76385 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D23 A39 1 -0.35610 -0.30691 -0.24013 0.21937 0.21362 D63 D24 D25 D65 D64 1 -0.19611 0.19432 0.19404 -0.18268 -0.16779 RFO step: Lambda0=2.820870925D-05 Lambda=-4.73016402D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03682037 RMS(Int)= 0.00078388 Iteration 2 RMS(Cart)= 0.00103821 RMS(Int)= 0.00016832 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00016832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82855 0.00031 0.00000 -0.00109 -0.00104 2.82751 R2 2.90808 0.00033 0.00000 -0.00255 -0.00261 2.90546 R3 2.09796 -0.00009 0.00000 0.00062 0.00062 2.09858 R4 2.09600 0.00030 0.00000 -0.00032 -0.00032 2.09568 R5 2.65436 -0.00012 0.00000 -0.00110 -0.00100 2.65336 R6 2.05095 0.00040 0.00000 0.00198 0.00198 2.05292 R7 2.82155 0.00047 0.00000 0.00484 0.00479 2.82634 R8 2.63818 0.00046 0.00000 -0.00643 -0.00643 2.63175 R9 2.90781 -0.00029 0.00000 0.00215 0.00201 2.90982 R10 2.09681 0.00003 0.00000 -0.00087 -0.00087 2.09594 R11 2.09311 0.00007 0.00000 0.00090 0.00090 2.09402 R12 2.90320 -0.00015 0.00000 0.00101 0.00114 2.90433 R13 2.08509 -0.00004 0.00000 0.00136 0.00136 2.08645 R14 2.09297 -0.00001 0.00000 -0.00166 -0.00166 2.09131 R15 2.08601 -0.00001 0.00000 -0.00009 -0.00009 2.08592 R16 2.09267 0.00004 0.00000 0.00067 0.00067 2.09334 R17 2.80301 0.00014 0.00000 -0.00347 -0.00348 2.79953 R18 2.95510 -0.00011 0.00000 -0.00270 -0.00270 2.95239 R19 2.08796 -0.00001 0.00000 0.00041 0.00041 2.08837 R20 2.08561 0.00008 0.00000 0.00214 0.00214 2.08775 R21 2.70042 0.00177 0.00000 0.01754 0.01754 2.71797 R22 2.83050 0.00000 0.00000 -0.00204 -0.00204 2.82846 R23 2.04251 0.00023 0.00000 -0.00101 -0.00101 2.04150 R24 2.96063 0.00003 0.00000 -0.00218 -0.00218 2.95845 R25 2.08478 0.00034 0.00000 0.00163 0.00163 2.08642 R26 2.08466 0.00006 0.00000 0.00164 0.00164 2.08630 R27 2.92960 0.00024 0.00000 -0.00060 -0.00060 2.92900 R28 2.09010 0.00008 0.00000 0.00023 0.00023 2.09033 R29 2.08391 0.00000 0.00000 0.00089 0.00089 2.08480 R30 2.08961 0.00003 0.00000 0.00029 0.00029 2.08989 R31 2.08464 0.00001 0.00000 0.00080 0.00080 2.08545 A1 1.96257 0.00011 0.00000 -0.00518 -0.00578 1.95678 A2 1.91308 -0.00011 0.00000 -0.00549 -0.00531 1.90776 A3 1.90859 -0.00001 0.00000 0.00769 0.00785 1.91644 A4 1.91587 0.00013 0.00000 -0.00224 -0.00225 1.91362 A5 1.91675 -0.00016 0.00000 0.00486 0.00516 1.92191 A6 1.84318 0.00003 0.00000 0.00077 0.00071 1.84389 A7 2.10612 0.00004 0.00000 -0.00151 -0.00194 2.10418 A8 2.01773 -0.00092 0.00000 -0.01477 -0.01464 2.00310 A9 2.13764 0.00093 0.00000 0.01579 0.01605 2.15369 A10 2.15638 -0.00020 0.00000 0.00130 0.00051 2.15689 A11 1.87665 0.00280 0.00000 0.02032 0.02037 1.89701 A12 2.24258 -0.00261 0.00000 -0.01668 -0.01674 2.22584 A13 1.93540 0.00018 0.00000 0.00850 0.00766 1.94306 A14 1.90733 0.00010 0.00000 0.00582 0.00615 1.91348 A15 1.91944 0.00003 0.00000 -0.00746 -0.00723 1.91220 A16 1.92319 -0.00020 0.00000 -0.00573 -0.00570 1.91749 A17 1.92713 -0.00016 0.00000 -0.00217 -0.00176 1.92536 A18 1.84943 0.00004 0.00000 0.00066 0.00055 1.84997 A19 1.92180 0.00024 0.00000 0.00760 0.00690 1.92870 A20 1.92890 -0.00007 0.00000 -0.00650 -0.00616 1.92274 A21 1.91097 -0.00009 0.00000 0.00354 0.00356 1.91453 A22 1.93411 -0.00015 0.00000 -0.00954 -0.00938 1.92472 A23 1.91056 0.00003 0.00000 0.00465 0.00485 1.91541 A24 1.85632 0.00004 0.00000 0.00020 0.00011 1.85643 A25 1.93175 -0.00012 0.00000 -0.00054 -0.00100 1.93075 A26 1.92425 0.00014 0.00000 0.00023 0.00049 1.92474 A27 1.90984 0.00001 0.00000 0.00124 0.00126 1.91110 A28 1.93061 -0.00002 0.00000 0.00075 0.00086 1.93147 A29 1.90938 0.00003 0.00000 -0.00133 -0.00116 1.90821 A30 1.85641 -0.00004 0.00000 -0.00035 -0.00043 1.85599 A31 1.83244 0.00027 0.00000 0.00773 0.00766 1.84009 A32 1.96931 0.00009 0.00000 0.00130 0.00130 1.97061 A33 1.94262 -0.00018 0.00000 -0.00219 -0.00216 1.94046 A34 1.91768 -0.00002 0.00000 0.00038 0.00038 1.91806 A35 1.94071 -0.00017 0.00000 -0.00371 -0.00370 1.93701 A36 1.86259 0.00001 0.00000 -0.00350 -0.00351 1.85907 A37 2.32723 0.00024 0.00000 0.01009 0.01004 2.33727 A38 1.87601 0.00050 0.00000 -0.01221 -0.01219 1.86382 A39 2.01481 -0.00066 0.00000 -0.00211 -0.00214 2.01267 A40 1.94649 -0.00006 0.00000 0.00415 0.00401 1.95050 A41 2.10677 0.00031 0.00000 0.00672 0.00655 2.11332 A42 2.03832 0.00005 0.00000 0.00783 0.00765 2.04596 A43 1.84505 0.00009 0.00000 0.00792 0.00789 1.85294 A44 1.98510 -0.00002 0.00000 -0.00053 -0.00053 1.98456 A45 1.93571 -0.00005 0.00000 -0.00270 -0.00270 1.93301 A46 1.90573 0.00001 0.00000 0.00128 0.00128 1.90702 A47 1.93436 -0.00001 0.00000 -0.00296 -0.00295 1.93142 A48 1.85894 -0.00002 0.00000 -0.00309 -0.00310 1.85584 A49 2.01175 -0.00006 0.00000 0.00085 0.00081 2.01256 A50 1.88215 0.00009 0.00000 0.00303 0.00304 1.88520 A51 1.90697 -0.00011 0.00000 -0.00369 -0.00368 1.90329 A52 1.89040 0.00000 0.00000 0.00131 0.00130 1.89170 A53 1.90142 0.00011 0.00000 -0.00077 -0.00075 1.90067 A54 1.86571 -0.00003 0.00000 -0.00076 -0.00076 1.86495 A55 1.99949 0.00016 0.00000 0.00443 0.00436 2.00385 A56 1.89002 0.00004 0.00000 0.00196 0.00198 1.89200 A57 1.90829 -0.00019 0.00000 -0.00443 -0.00441 1.90387 A58 1.89633 -0.00018 0.00000 -0.00129 -0.00128 1.89505 A59 1.90168 0.00015 0.00000 0.00041 0.00044 1.90212 A60 1.86324 0.00000 0.00000 -0.00145 -0.00146 1.86178 D1 0.02206 -0.00015 0.00000 -0.04919 -0.04902 -0.02696 D2 -2.90263 -0.00053 0.00000 -0.04871 -0.04846 -2.95109 D3 2.15823 0.00001 0.00000 -0.05953 -0.05953 2.09870 D4 -0.76647 -0.00036 0.00000 -0.05905 -0.05897 -0.82543 D5 -2.11204 -0.00002 0.00000 -0.05735 -0.05726 -2.16930 D6 1.24645 -0.00039 0.00000 -0.05688 -0.05670 1.18975 D7 0.71479 -0.00009 0.00000 0.05031 0.05027 0.76506 D8 2.85652 -0.00010 0.00000 0.05106 0.05102 2.90755 D9 -1.39072 -0.00007 0.00000 0.05149 0.05154 -1.33918 D10 -1.41981 -0.00012 0.00000 0.06251 0.06256 -1.35725 D11 0.72193 -0.00013 0.00000 0.06325 0.06331 0.78524 D12 2.75788 -0.00010 0.00000 0.06369 0.06382 2.82170 D13 2.84426 -0.00014 0.00000 0.06008 0.06004 2.90430 D14 -1.29718 -0.00015 0.00000 0.06082 0.06079 -1.23639 D15 0.73876 -0.00012 0.00000 0.06126 0.06130 0.80006 D16 -0.39165 0.00023 0.00000 -0.01391 -0.01380 -0.40545 D17 2.62790 -0.00004 0.00000 0.02450 0.02518 2.65308 D18 2.51782 0.00039 0.00000 -0.01847 -0.01854 2.49928 D19 -0.74581 0.00011 0.00000 0.01994 0.02045 -0.72537 D20 -0.03068 0.00001 0.00000 0.07215 0.07225 0.04156 D21 2.09272 -0.00005 0.00000 0.07434 0.07423 2.16695 D22 -2.16718 0.00007 0.00000 0.07426 0.07430 -2.09289 D23 -3.02341 -0.00010 0.00000 0.02224 0.02264 -3.00077 D24 -0.90001 -0.00016 0.00000 0.02443 0.02463 -0.87538 D25 1.12327 -0.00003 0.00000 0.02435 0.02469 1.14796 D26 -3.13550 0.00020 0.00000 0.01404 0.01408 -3.12142 D27 -0.40529 0.00029 0.00000 -0.00068 -0.00067 -0.40595 D28 -0.12389 0.00016 0.00000 0.05682 0.05680 -0.06709 D29 2.60632 0.00025 0.00000 0.04210 0.04205 2.64837 D30 0.76904 -0.00007 0.00000 -0.06722 -0.06720 0.70184 D31 2.91159 -0.00014 0.00000 -0.07850 -0.07854 2.83306 D32 -1.33238 -0.00019 0.00000 -0.07995 -0.07989 -1.41227 D33 -1.34504 -0.00018 0.00000 -0.07632 -0.07618 -1.42122 D34 0.79751 -0.00026 0.00000 -0.08760 -0.08751 0.71000 D35 2.83672 -0.00030 0.00000 -0.08905 -0.08887 2.74785 D36 2.90106 -0.00002 0.00000 -0.07238 -0.07240 2.82867 D37 -1.23957 -0.00009 0.00000 -0.08366 -0.08373 -1.32330 D38 0.79964 -0.00014 0.00000 -0.08511 -0.08508 0.71456 D39 -1.13349 0.00025 0.00000 0.00810 0.00834 -1.12514 D40 3.01166 0.00016 0.00000 0.00766 0.00781 3.01948 D41 0.97229 0.00020 0.00000 0.00845 0.00852 0.98081 D42 3.01021 0.00027 0.00000 0.01759 0.01778 3.02799 D43 0.87217 0.00019 0.00000 0.01715 0.01725 0.88942 D44 -1.16720 0.00023 0.00000 0.01793 0.01796 -1.14924 D45 0.96818 0.00030 0.00000 0.02016 0.02026 0.98844 D46 -1.16985 0.00021 0.00000 0.01972 0.01973 -1.15012 D47 3.07396 0.00025 0.00000 0.02050 0.02044 3.09440 D48 2.04533 0.00019 0.00000 -0.02197 -0.02202 2.02331 D49 -0.66023 -0.00012 0.00000 -0.00492 -0.00492 -0.66515 D50 -2.14966 0.00038 0.00000 -0.01588 -0.01591 -2.16558 D51 1.42796 0.00007 0.00000 0.00116 0.00118 1.42914 D52 -0.05618 0.00033 0.00000 -0.02105 -0.02107 -0.07725 D53 -2.76174 0.00001 0.00000 -0.00400 -0.00397 -2.76571 D54 -0.41555 0.00033 0.00000 0.01687 0.01688 -0.39867 D55 1.70375 0.00024 0.00000 0.01961 0.01962 1.72337 D56 -2.55552 0.00016 0.00000 0.01658 0.01660 -2.53892 D57 -2.53784 0.00007 0.00000 0.01057 0.01057 -2.52728 D58 -0.41855 -0.00002 0.00000 0.01331 0.01331 -0.40524 D59 1.60536 -0.00009 0.00000 0.01028 0.01029 1.61566 D60 1.68723 0.00019 0.00000 0.01694 0.01693 1.70415 D61 -2.47666 0.00010 0.00000 0.01969 0.01967 -2.45699 D62 -0.45275 0.00002 0.00000 0.01666 0.01665 -0.43610 D63 -1.43538 -0.00017 0.00000 -0.00835 -0.00842 -1.44381 D64 2.35344 -0.00063 0.00000 -0.03878 -0.03887 2.31458 D65 1.37831 0.00008 0.00000 -0.01624 -0.01619 1.36212 D66 -1.11605 -0.00038 0.00000 -0.04668 -0.04664 -1.16269 D67 -0.73863 -0.00014 0.00000 0.01618 0.01615 -0.72248 D68 1.35202 -0.00008 0.00000 0.02275 0.02273 1.37475 D69 -2.83642 -0.00015 0.00000 0.01641 0.01640 -2.82001 D70 1.78331 0.00041 0.00000 0.04493 0.04494 1.82825 D71 -2.40922 0.00047 0.00000 0.05150 0.05151 -2.35771 D72 -0.31447 0.00040 0.00000 0.04516 0.04519 -0.26928 D73 -0.30469 0.00007 0.00000 -0.00473 -0.00470 -0.30939 D74 1.80928 0.00010 0.00000 -0.00023 -0.00021 1.80907 D75 -2.45208 0.00006 0.00000 -0.00141 -0.00139 -2.45347 D76 -2.44676 0.00003 0.00000 -0.00952 -0.00952 -2.45628 D77 -0.33280 0.00007 0.00000 -0.00502 -0.00502 -0.33782 D78 1.68903 0.00003 0.00000 -0.00621 -0.00621 1.68282 D79 1.79397 0.00006 0.00000 -0.00480 -0.00479 1.78918 D80 -2.37524 0.00009 0.00000 -0.00030 -0.00030 -2.37554 D81 -0.35341 0.00005 0.00000 -0.00149 -0.00149 -0.35490 D82 0.93366 0.00004 0.00000 -0.01177 -0.01177 0.92189 D83 -1.18217 0.00001 0.00000 -0.01633 -0.01632 -1.19849 D84 3.07721 0.00003 0.00000 -0.01412 -0.01413 3.06308 D85 -1.17583 -0.00004 0.00000 -0.01723 -0.01723 -1.19305 D86 2.99153 -0.00007 0.00000 -0.02178 -0.02177 2.96975 D87 0.96772 -0.00005 0.00000 -0.01958 -0.01958 0.94814 D88 3.08400 -0.00006 0.00000 -0.01664 -0.01663 3.06736 D89 0.96817 -0.00009 0.00000 -0.02119 -0.02118 0.94699 D90 -1.05564 -0.00008 0.00000 -0.01898 -0.01899 -1.07463 Item Value Threshold Converged? Maximum Force 0.002799 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.193286 0.001800 NO RMS Displacement 0.036771 0.001200 NO Predicted change in Energy=-2.583569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082351 -0.033693 0.325500 2 6 0 -1.198088 0.694337 1.006586 3 6 0 -1.670749 1.914208 0.496692 4 6 0 -0.858707 2.815324 -0.378238 5 6 0 0.520325 2.203323 -0.686032 6 6 0 0.394057 0.693279 -0.942752 7 1 0 0.766976 -0.147486 1.031865 8 1 0 -1.443621 0.325516 1.998486 9 1 0 -1.405103 3.007990 -1.324012 10 1 0 0.972197 2.703661 -1.560401 11 1 0 1.356277 0.274549 -1.285132 12 1 0 -0.403988 -1.065222 0.075808 13 1 0 -0.330558 0.519991 -1.762512 14 1 0 1.205812 2.381977 0.164210 15 1 0 -0.740940 3.801707 0.112760 16 6 0 -4.035489 3.095112 0.595089 17 6 0 -3.009609 2.057729 0.852175 18 6 0 -3.519665 0.734642 1.092908 19 6 0 -3.921493 0.055114 -0.178728 20 6 0 -4.646679 1.140719 -1.042730 21 6 0 -5.132770 2.390380 -0.265279 22 1 0 -4.484140 3.495516 1.522277 23 1 0 -4.100217 0.512900 1.976577 24 1 0 -3.071086 -0.356683 -0.749894 25 1 0 -3.947512 1.471814 -1.833375 26 1 0 -5.960777 2.089429 0.403227 27 1 0 -3.604310 3.958108 0.056677 28 1 0 -5.552350 3.117852 -0.981244 29 1 0 -5.509476 0.678546 -1.551746 30 1 0 -4.596837 -0.793509 0.027697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496254 0.000000 3 C 2.519252 1.404096 0.000000 4 C 3.035601 2.555680 1.495635 0.000000 5 C 2.527975 2.845161 2.506637 1.539809 0.000000 6 C 1.537504 2.516913 2.797515 2.528076 1.536906 7 H 1.110521 2.137939 3.237205 3.661895 2.922039 8 H 2.186543 1.086361 2.197934 3.491430 3.819670 9 H 3.704375 3.290522 2.140535 1.109125 2.182150 10 H 3.487377 3.916241 3.440934 2.182243 1.104104 11 H 2.181467 3.457308 3.876372 3.490580 2.185842 12 H 1.108986 2.143127 3.264786 3.933391 3.481112 13 H 2.174389 2.907045 2.973879 2.731979 2.171731 14 H 2.742414 3.055562 2.933250 2.178136 1.106671 15 H 3.897343 3.265525 2.138832 1.108106 2.187164 16 C 5.048703 3.739505 2.645035 3.334306 4.815808 17 C 3.635969 2.272507 1.392664 2.591186 3.853273 18 C 3.604772 2.323530 2.272738 3.684319 4.652222 19 C 3.873131 3.038175 2.996375 4.127859 4.960031 20 C 4.907584 4.036302 3.438643 4.194590 5.287182 21 C 5.633105 4.469443 3.576720 4.296621 5.671817 22 H 5.767438 4.348641 3.386374 4.149504 5.620593 23 H 4.378135 3.065314 3.171126 4.621006 5.594321 24 H 3.192699 2.774524 2.944803 3.885148 4.410889 25 H 4.676191 4.028545 3.287639 3.669217 4.670446 26 H 6.250566 4.999352 4.294621 5.212363 6.572985 27 H 5.330191 4.164664 2.847771 3.005569 4.543512 28 H 6.446759 5.365118 4.324336 4.741880 6.148243 29 H 5.786624 5.013320 4.523138 5.250961 6.279563 30 H 4.587656 3.837108 4.014184 5.211725 5.972919 6 7 8 9 10 6 C 0.000000 7 H 2.178318 0.000000 8 H 3.487577 2.458623 0.000000 9 H 2.956386 4.497234 4.270380 0.000000 10 H 2.181140 3.858886 4.915020 2.408329 0.000000 11 H 1.103823 2.427728 4.315573 3.885670 2.474647 12 H 2.183270 1.768457 2.590691 4.421853 4.333075 13 H 1.107746 3.075492 3.927065 2.745372 2.550772 14 H 2.176238 2.709905 3.822707 3.069784 1.769841 15 H 3.473420 4.326048 4.016668 1.770710 2.634389 16 C 5.268267 5.811100 4.044498 3.257219 5.465921 17 C 4.082699 4.376969 2.601328 2.865873 4.700269 18 C 4.411671 4.376890 2.301611 3.934589 5.576191 19 C 4.428878 4.846475 3.309566 4.045166 5.733412 20 C 5.061543 5.938946 4.491451 3.751485 5.855129 21 C 5.821077 6.552125 4.795635 3.924011 6.248688 22 H 6.142126 6.409851 4.418193 4.221317 6.316768 23 H 5.362231 5.001815 2.663286 4.937915 6.560414 24 H 3.625856 4.236643 3.266134 3.798175 5.135247 25 H 4.499838 5.749620 4.718752 3.013823 5.078926 26 H 6.644156 7.117698 5.104991 4.957951 7.231821 27 H 5.257842 6.075774 4.651335 2.765057 5.013282 28 H 6.421822 7.392491 5.792891 4.162838 6.563284 29 H 5.934879 6.837487 5.409247 4.724833 6.790674 30 H 5.297295 5.495105 3.883168 5.144481 6.765086 11 12 13 14 15 11 H 0.000000 12 H 2.597244 0.000000 13 H 1.770183 2.428521 0.000000 14 H 2.562125 3.805581 3.088637 0.000000 15 H 4.335119 4.878719 3.801936 2.410004 0.000000 16 C 6.368826 5.546696 5.090780 5.307114 3.403818 17 C 5.177719 4.140631 4.047041 4.283480 2.955513 18 C 5.444407 3.739177 4.286012 5.089825 4.253104 19 C 5.396956 3.700376 3.952125 5.641023 4.923194 20 C 6.069966 4.910980 4.419535 6.103202 4.865266 21 C 6.901056 5.866762 5.366684 6.353121 4.628491 22 H 7.236480 6.288104 6.074194 5.954819 4.011489 23 H 6.361516 4.445841 5.309535 5.910335 5.057154 24 H 4.504051 2.880489 3.050319 5.160203 4.844167 25 H 5.464814 4.757950 3.740767 5.601382 4.415647 26 H 7.725517 6.398197 6.233211 7.176538 5.501178 27 H 6.322696 5.956196 5.084048 5.062907 2.868187 28 H 7.477021 6.717224 5.884418 6.893934 4.981383 29 H 6.882795 5.635217 5.185629 7.137315 5.938320 30 H 6.189009 4.201919 4.809497 6.616122 5.999265 16 17 18 19 20 16 C 0.000000 17 C 1.481448 0.000000 18 C 2.466925 1.438287 0.000000 19 C 3.139008 2.429970 1.496756 0.000000 20 C 2.622147 2.666753 2.448675 1.565545 0.000000 21 C 1.562339 2.422224 2.681091 2.632138 1.549957 22 H 1.105120 2.165759 2.955841 3.878963 3.485793 23 H 2.929252 2.200046 1.080316 2.210622 3.131931 24 H 3.828047 2.898239 2.188180 1.104083 2.193276 25 H 2.922374 2.904330 3.047885 2.178434 1.106155 26 H 2.180582 2.985289 2.875784 2.938671 2.172026 27 H 1.104791 2.144277 3.386985 3.922930 3.198892 28 H 2.187740 3.309202 3.756808 3.561473 2.175564 29 H 3.552650 3.732334 3.310089 2.189872 1.103231 30 H 3.969687 3.365800 2.151794 1.104021 2.211230 21 22 23 24 25 21 C 0.000000 22 H 2.199409 0.000000 23 H 3.101131 3.041345 0.000000 24 H 3.468681 4.690301 3.041206 0.000000 25 H 2.169683 3.955216 3.931739 2.299012 0.000000 26 H 1.105923 2.325899 2.902164 3.957710 3.071982 27 H 2.213056 1.770897 3.975097 4.421799 3.141932 28 H 1.103571 2.747966 4.200377 4.275815 2.451749 29 H 2.174231 4.293745 3.802962 2.767746 1.774351 30 H 3.241945 4.543369 2.398222 1.767309 3.002816 26 27 28 29 30 26 H 0.000000 27 H 3.027373 0.000000 28 H 1.772350 2.361815 0.000000 29 H 2.452791 4.119734 2.505499 0.000000 30 H 3.211337 4.854257 4.150869 2.344035 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326430 -1.274060 -0.301385 2 6 0 -1.092217 -0.761376 -0.974178 3 6 0 -0.506477 0.447675 -0.566023 4 6 0 -1.254007 1.530483 0.145067 5 6 0 -2.712852 1.118971 0.416066 6 6 0 -2.785879 -0.355669 0.842898 7 1 0 -3.139757 -1.371646 -1.051206 8 1 0 -0.834597 -1.268112 -1.899937 9 1 0 -0.745529 1.768057 1.101711 10 1 0 -3.152007 1.765317 1.196083 11 1 0 -3.810375 -0.619835 1.157620 12 1 0 -2.147507 -2.299545 0.080997 13 1 0 -2.137634 -0.514050 1.727090 14 1 0 -3.319863 1.274669 -0.496083 15 1 0 -1.222040 2.460299 -0.456863 16 6 0 1.985504 1.332783 -0.619180 17 6 0 0.858666 0.395958 -0.836621 18 6 0 1.218147 -0.995444 -0.895293 19 6 0 1.458371 -1.564326 0.468138 20 6 0 2.257006 -0.475442 1.260252 21 6 0 2.936232 0.612354 0.389781 22 1 0 2.533692 1.569487 -1.549100 23 1 0 1.819097 -1.382588 -1.705269 24 1 0 0.531897 -1.807857 1.017082 25 1 0 1.557301 0.022311 1.957557 26 1 0 3.759984 0.143853 -0.180312 27 1 0 1.630754 2.295711 -0.209929 28 1 0 3.397489 1.365436 1.051580 29 1 0 3.025667 -0.970578 1.877600 30 1 0 2.037048 -2.502364 0.404249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7338924 0.6653645 0.5946989 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 416.4017054085 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002176 -0.001534 -0.000258 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.905685437701E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 0.000368041 0.000070127 -0.000000051 2 6 -0.000793153 0.001392487 0.000217389 3 6 0.003751078 0.001132758 0.002238969 4 6 0.000102011 -0.001177516 -0.000494820 5 6 -0.000661003 -0.000061339 -0.000461535 6 6 -0.000009058 0.000201526 -0.000631117 7 1 0.000137109 -0.000327263 -0.000012246 8 1 -0.001491243 0.000218918 -0.000703275 9 1 -0.000225744 -0.000003217 0.000144058 10 1 -0.000124300 0.000172036 -0.000018331 11 1 0.000239726 0.000274927 0.000311962 12 1 -0.000331330 0.000151936 -0.000133647 13 1 0.000309322 -0.000162299 -0.000148138 14 1 0.000086298 -0.000064664 -0.000096391 15 1 0.000126922 -0.000080357 -0.000051724 16 6 0.000115724 0.000604996 0.000570894 17 6 -0.002685290 -0.006121533 -0.000844364 18 6 0.000067574 0.003720851 -0.000352050 19 6 0.000492281 0.000019619 0.000261240 20 6 0.000181851 0.000056056 0.000260234 21 6 -0.000202852 -0.000027317 -0.000107532 22 1 0.000146252 -0.000087128 0.000090076 23 1 0.000311932 0.000085938 -0.000039310 24 1 0.000100413 0.000097412 0.000061000 25 1 0.000010675 -0.000066085 0.000061055 26 1 0.000044163 0.000054498 0.000054440 27 1 -0.000091823 -0.000093352 -0.000051575 28 1 -0.000018121 -0.000127789 -0.000091952 29 1 0.000009121 0.000065140 0.000014105 30 1 0.000033422 0.000080635 -0.000047365 ------------------------------------------------------------------- Cartesian Forces: Max 0.006121533 RMS 0.001001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003707736 RMS 0.000461045 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07320 -0.00140 0.00134 0.00304 0.00402 Eigenvalues --- 0.00629 0.01086 0.01223 0.01911 0.02456 Eigenvalues --- 0.02604 0.03027 0.03052 0.03055 0.03140 Eigenvalues --- 0.03160 0.03273 0.03303 0.03360 0.03379 Eigenvalues --- 0.03421 0.03848 0.04027 0.04114 0.04545 Eigenvalues --- 0.04693 0.05751 0.05873 0.06494 0.06640 Eigenvalues --- 0.06807 0.06838 0.06873 0.07024 0.07370 Eigenvalues --- 0.07376 0.07452 0.07527 0.08388 0.08601 Eigenvalues --- 0.08858 0.09443 0.09523 0.09575 0.10044 Eigenvalues --- 0.10359 0.12551 0.12942 0.14197 0.15203 Eigenvalues --- 0.16366 0.16653 0.23533 0.24150 0.24482 Eigenvalues --- 0.24542 0.25068 0.25250 0.25402 0.25410 Eigenvalues --- 0.25432 0.25433 0.25455 0.25474 0.25702 Eigenvalues --- 0.26081 0.26874 0.27066 0.27202 0.27448 Eigenvalues --- 0.27491 0.31491 0.31863 0.34536 0.34615 Eigenvalues --- 0.34766 0.35051 0.37615 0.38363 0.40939 Eigenvalues --- 0.41370 0.47099 0.47720 0.76379 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D23 A39 1 0.35463 0.30799 0.24579 -0.21526 -0.21301 D63 D25 D24 D65 D64 1 0.19720 -0.19159 -0.19119 0.18125 0.16924 RFO step: Lambda0=7.079471218D-09 Lambda=-1.73773680D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08233960 RMS(Int)= 0.00310442 Iteration 2 RMS(Cart)= 0.00564414 RMS(Int)= 0.00057766 Iteration 3 RMS(Cart)= 0.00001758 RMS(Int)= 0.00057756 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82751 0.00080 0.00000 0.00137 0.00125 2.82876 R2 2.90546 0.00065 0.00000 -0.00253 -0.00315 2.90231 R3 2.09858 0.00013 0.00000 0.00241 0.00241 2.10099 R4 2.09568 -0.00002 0.00000 -0.00001 -0.00001 2.09567 R5 2.65336 -0.00237 0.00000 -0.00195 -0.00154 2.65182 R6 2.05292 -0.00038 0.00000 -0.00342 -0.00342 2.04950 R7 2.82634 -0.00036 0.00000 -0.00494 -0.00459 2.82175 R8 2.63175 0.00121 0.00000 0.00576 0.00576 2.63752 R9 2.90982 -0.00052 0.00000 0.00165 0.00161 2.91143 R10 2.09594 -0.00001 0.00000 -0.00068 -0.00068 2.09526 R11 2.09402 -0.00008 0.00000 0.00268 0.00268 2.09669 R12 2.90433 -0.00033 0.00000 -0.00531 -0.00525 2.89908 R13 2.08645 0.00004 0.00000 0.00192 0.00192 2.08838 R14 2.09131 -0.00003 0.00000 -0.00093 -0.00093 2.09037 R15 2.08592 0.00001 0.00000 0.00044 0.00044 2.08636 R16 2.09334 -0.00007 0.00000 0.00055 0.00055 2.09389 R17 2.79953 0.00018 0.00000 0.00160 0.00181 2.80134 R18 2.95239 -0.00013 0.00000 0.00502 0.00491 2.95731 R19 2.08837 -0.00002 0.00000 -0.00001 -0.00001 2.08836 R20 2.08775 -0.00008 0.00000 -0.00344 -0.00344 2.08431 R21 2.71797 -0.00371 0.00000 -0.03259 -0.03231 2.68566 R22 2.82846 -0.00059 0.00000 0.00077 0.00087 2.82933 R23 2.04150 -0.00022 0.00000 -0.00075 -0.00075 2.04075 R24 2.95845 -0.00033 0.00000 0.00303 0.00280 2.96125 R25 2.08642 0.00001 0.00000 -0.00101 -0.00101 2.08541 R26 2.08630 -0.00009 0.00000 -0.00150 -0.00150 2.08480 R27 2.92900 -0.00021 0.00000 0.00252 0.00231 2.93130 R28 2.09033 -0.00006 0.00000 -0.00030 -0.00030 2.09003 R29 2.08480 -0.00004 0.00000 -0.00052 -0.00052 2.08428 R30 2.08989 -0.00001 0.00000 -0.00104 -0.00104 2.08885 R31 2.08545 -0.00002 0.00000 -0.00055 -0.00055 2.08490 A1 1.95678 -0.00007 0.00000 -0.00080 -0.00303 1.95376 A2 1.90776 0.00002 0.00000 -0.00329 -0.00250 1.90526 A3 1.91644 0.00002 0.00000 0.00154 0.00215 1.91859 A4 1.91362 0.00024 0.00000 0.00443 0.00476 1.91838 A5 1.92191 -0.00020 0.00000 -0.00233 -0.00141 1.92050 A6 1.84389 0.00001 0.00000 0.00053 0.00024 1.84413 A7 2.10418 -0.00039 0.00000 -0.01198 -0.01328 2.09090 A8 2.00310 0.00125 0.00000 0.04078 0.04114 2.04423 A9 2.15369 -0.00079 0.00000 -0.02202 -0.02161 2.13208 A10 2.15689 0.00087 0.00000 0.01631 0.01387 2.17076 A11 1.89701 -0.00186 0.00000 -0.03836 -0.03957 1.85745 A12 2.22584 0.00094 0.00000 0.01338 0.01166 2.23750 A13 1.94306 0.00011 0.00000 0.01369 0.01258 1.95563 A14 1.91348 -0.00010 0.00000 -0.00152 -0.00117 1.91232 A15 1.91220 -0.00006 0.00000 -0.00637 -0.00618 1.90602 A16 1.91749 0.00005 0.00000 0.00963 0.00964 1.92713 A17 1.92536 -0.00001 0.00000 -0.01321 -0.01264 1.91272 A18 1.84997 0.00001 0.00000 -0.00310 -0.00322 1.84676 A19 1.92870 -0.00024 0.00000 0.01019 0.00908 1.93779 A20 1.92274 0.00017 0.00000 -0.00512 -0.00439 1.91835 A21 1.91453 -0.00007 0.00000 -0.00044 -0.00052 1.91401 A22 1.92472 0.00007 0.00000 -0.00518 -0.00502 1.91970 A23 1.91541 0.00012 0.00000 0.00104 0.00153 1.91694 A24 1.85643 -0.00004 0.00000 -0.00095 -0.00113 1.85530 A25 1.93075 0.00003 0.00000 -0.00206 -0.00375 1.92700 A26 1.92474 0.00021 0.00000 0.00201 0.00292 1.92766 A27 1.91110 -0.00014 0.00000 -0.00111 -0.00101 1.91010 A28 1.93147 -0.00010 0.00000 0.00124 0.00166 1.93313 A29 1.90821 -0.00003 0.00000 -0.00127 -0.00069 1.90753 A30 1.85599 0.00002 0.00000 0.00128 0.00101 1.85700 A31 1.84009 -0.00026 0.00000 -0.01403 -0.01387 1.82622 A32 1.97061 -0.00011 0.00000 -0.01033 -0.01050 1.96011 A33 1.94046 0.00019 0.00000 0.01436 0.01439 1.95485 A34 1.91806 0.00023 0.00000 0.00102 0.00078 1.91884 A35 1.93701 -0.00005 0.00000 0.00671 0.00673 1.94374 A36 1.85907 0.00000 0.00000 0.00250 0.00255 1.86163 A37 2.33727 -0.00045 0.00000 0.02365 0.02142 2.35869 A38 1.86382 0.00027 0.00000 0.02676 0.02427 1.88809 A39 2.01267 0.00032 0.00000 -0.00728 -0.00947 2.00320 A40 1.95050 0.00013 0.00000 -0.01759 -0.01752 1.93298 A41 2.11332 -0.00013 0.00000 0.00623 0.00608 2.11940 A42 2.04596 0.00029 0.00000 0.00092 0.00091 2.04688 A43 1.85294 -0.00015 0.00000 -0.01131 -0.01147 1.84148 A44 1.98456 -0.00016 0.00000 0.00315 0.00308 1.98764 A45 1.93301 0.00020 0.00000 0.00262 0.00276 1.93577 A46 1.90702 0.00019 0.00000 -0.00042 -0.00037 1.90664 A47 1.93142 -0.00010 0.00000 0.00384 0.00388 1.93530 A48 1.85584 0.00002 0.00000 0.00235 0.00232 1.85815 A49 2.01256 -0.00010 0.00000 0.00788 0.00748 2.02004 A50 1.88520 -0.00010 0.00000 -0.00518 -0.00517 1.88003 A51 1.90329 0.00015 0.00000 0.00094 0.00117 1.90445 A52 1.89170 0.00017 0.00000 -0.00280 -0.00258 1.88911 A53 1.90067 -0.00010 0.00000 -0.00243 -0.00241 1.89826 A54 1.86495 -0.00001 0.00000 0.00115 0.00109 1.86604 A55 2.00385 -0.00046 0.00000 -0.00240 -0.00252 2.00133 A56 1.89200 -0.00002 0.00000 -0.00250 -0.00257 1.88943 A57 1.90387 0.00033 0.00000 0.00501 0.00516 1.90903 A58 1.89505 0.00025 0.00000 0.00413 0.00421 1.89926 A59 1.90212 -0.00003 0.00000 -0.00473 -0.00474 1.89739 A60 1.86178 -0.00006 0.00000 0.00071 0.00070 1.86248 D1 -0.02696 -0.00020 0.00000 -0.12824 -0.12756 -0.15452 D2 -2.95109 -0.00046 0.00000 -0.15837 -0.15809 -3.10918 D3 2.09870 0.00007 0.00000 -0.12544 -0.12527 1.97343 D4 -0.82543 -0.00019 0.00000 -0.15558 -0.15580 -0.98123 D5 -2.16930 0.00010 0.00000 -0.12580 -0.12520 -2.29450 D6 1.18975 -0.00016 0.00000 -0.15594 -0.15572 1.03403 D7 0.76506 -0.00013 0.00000 0.08990 0.08984 0.85490 D8 2.90755 -0.00010 0.00000 0.09145 0.09137 2.99892 D9 -1.33918 -0.00003 0.00000 0.09351 0.09370 -1.24548 D10 -1.35725 -0.00028 0.00000 0.09153 0.09173 -1.26552 D11 0.78524 -0.00024 0.00000 0.09307 0.09326 0.87850 D12 2.82170 -0.00017 0.00000 0.09514 0.09559 2.91729 D13 2.90430 -0.00031 0.00000 0.08965 0.08948 2.99378 D14 -1.23639 -0.00027 0.00000 0.09119 0.09102 -1.14538 D15 0.80006 -0.00020 0.00000 0.09326 0.09335 0.89341 D16 -0.40545 0.00039 0.00000 0.05528 0.05548 -0.34998 D17 2.65308 -0.00012 0.00000 -0.04884 -0.04733 2.60576 D18 2.49928 0.00094 0.00000 0.09625 0.09569 2.59497 D19 -0.72537 0.00043 0.00000 -0.00788 -0.00712 -0.73248 D20 0.04156 -0.00020 0.00000 0.06273 0.06238 0.10395 D21 2.16695 -0.00014 0.00000 0.08290 0.08229 2.24924 D22 -2.09289 -0.00021 0.00000 0.07467 0.07428 -2.01861 D23 -3.00077 0.00055 0.00000 0.18961 0.19063 -2.81014 D24 -0.87538 0.00061 0.00000 0.20977 0.21053 -0.66485 D25 1.14796 0.00054 0.00000 0.20155 0.20253 1.35049 D26 -3.12142 0.00022 0.00000 -0.07993 -0.08146 3.08031 D27 -0.40595 0.00078 0.00000 0.04454 0.04474 -0.36122 D28 -0.06709 -0.00034 0.00000 -0.18931 -0.18951 -0.25660 D29 2.64837 0.00022 0.00000 -0.06484 -0.06332 2.58506 D30 0.70184 0.00006 0.00000 -0.09273 -0.09251 0.60932 D31 2.83306 0.00011 0.00000 -0.09589 -0.09574 2.73731 D32 -1.41227 0.00011 0.00000 -0.10031 -0.09998 -1.51226 D33 -1.42122 0.00009 0.00000 -0.10648 -0.10634 -1.52756 D34 0.71000 0.00013 0.00000 -0.10964 -0.10957 0.60043 D35 2.74785 0.00014 0.00000 -0.11405 -0.11381 2.63405 D36 2.82867 0.00005 0.00000 -0.10065 -0.10064 2.72803 D37 -1.32330 0.00010 0.00000 -0.10381 -0.10387 -1.42716 D38 0.71456 0.00010 0.00000 -0.10823 -0.10811 0.60645 D39 -1.12514 0.00044 0.00000 0.02416 0.02495 -1.10019 D40 3.01948 0.00023 0.00000 0.02217 0.02269 3.04217 D41 0.98081 0.00027 0.00000 0.02066 0.02091 1.00173 D42 3.02799 0.00034 0.00000 0.02727 0.02781 3.05580 D43 0.88942 0.00013 0.00000 0.02528 0.02555 0.91497 D44 -1.14924 0.00017 0.00000 0.02377 0.02376 -1.12547 D45 0.98844 0.00028 0.00000 0.03086 0.03123 1.01967 D46 -1.15012 0.00006 0.00000 0.02888 0.02897 -1.12115 D47 3.09440 0.00011 0.00000 0.02736 0.02719 3.12159 D48 2.02331 0.00021 0.00000 0.07543 0.07528 2.09860 D49 -0.66515 -0.00035 0.00000 -0.06369 -0.06353 -0.72868 D50 -2.16558 0.00027 0.00000 0.06179 0.06174 -2.10384 D51 1.42914 -0.00029 0.00000 -0.07733 -0.07707 1.35207 D52 -0.07725 0.00033 0.00000 0.06806 0.06790 -0.00935 D53 -2.76571 -0.00023 0.00000 -0.07106 -0.07092 -2.83663 D54 -0.39867 -0.00013 0.00000 0.04337 0.04331 -0.35536 D55 1.72337 -0.00013 0.00000 0.04522 0.04514 1.76851 D56 -2.53892 -0.00003 0.00000 0.04740 0.04733 -2.49159 D57 -2.52728 0.00003 0.00000 0.06359 0.06357 -2.46371 D58 -0.40524 0.00003 0.00000 0.06544 0.06539 -0.33985 D59 1.61566 0.00013 0.00000 0.06761 0.06758 1.68324 D60 1.70415 -0.00008 0.00000 0.05578 0.05580 1.75995 D61 -2.45699 -0.00008 0.00000 0.05763 0.05762 -2.39937 D62 -0.43610 0.00002 0.00000 0.05981 0.05981 -0.37629 D63 -1.44381 0.00043 0.00000 -0.04240 -0.04183 -1.48564 D64 2.31458 -0.00015 0.00000 -0.02556 -0.02512 2.28946 D65 1.36212 0.00065 0.00000 0.06241 0.06225 1.42437 D66 -1.16269 0.00008 0.00000 0.07925 0.07896 -1.08372 D67 -0.72248 -0.00037 0.00000 -0.02022 -0.02027 -0.74275 D68 1.37475 -0.00032 0.00000 -0.02653 -0.02666 1.34809 D69 -2.82001 -0.00026 0.00000 -0.01944 -0.01952 -2.83954 D70 1.82825 0.00003 0.00000 -0.03395 -0.03384 1.79441 D71 -2.35771 0.00007 0.00000 -0.04026 -0.04023 -2.39793 D72 -0.26928 0.00013 0.00000 -0.03317 -0.03310 -0.30238 D73 -0.30939 -0.00021 0.00000 0.00718 0.00703 -0.30236 D74 1.80907 -0.00014 0.00000 0.00494 0.00478 1.81385 D75 -2.45347 -0.00012 0.00000 0.00400 0.00390 -2.44957 D76 -2.45628 -0.00004 0.00000 0.01046 0.01042 -2.44586 D77 -0.33782 0.00003 0.00000 0.00822 0.00817 -0.32964 D78 1.68282 0.00004 0.00000 0.00728 0.00729 1.69011 D79 1.78918 -0.00012 0.00000 0.00562 0.00556 1.79474 D80 -2.37554 -0.00004 0.00000 0.00338 0.00331 -2.37224 D81 -0.35490 -0.00003 0.00000 0.00244 0.00242 -0.35248 D82 0.92189 -0.00017 0.00000 -0.02164 -0.02186 0.90003 D83 -1.19849 -0.00002 0.00000 -0.01987 -0.01997 -1.21846 D84 3.06308 -0.00008 0.00000 -0.02041 -0.02053 3.04255 D85 -1.19305 -0.00010 0.00000 -0.01813 -0.01824 -1.21130 D86 2.96975 0.00005 0.00000 -0.01637 -0.01635 2.95340 D87 0.94814 0.00000 0.00000 -0.01691 -0.01691 0.93123 D88 3.06736 -0.00012 0.00000 -0.01668 -0.01686 3.05050 D89 0.94699 0.00002 0.00000 -0.01492 -0.01497 0.93202 D90 -1.07463 -0.00003 0.00000 -0.01546 -0.01552 -1.09016 Item Value Threshold Converged? Maximum Force 0.003708 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.311607 0.001800 NO RMS Displacement 0.083173 0.001200 NO Predicted change in Energy=-1.113474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081701 0.000547 0.397805 2 6 0 -1.209840 0.727557 1.060762 3 6 0 -1.644195 1.958712 0.546180 4 6 0 -0.828981 2.833461 -0.348196 5 6 0 0.494080 2.162512 -0.764093 6 6 0 0.313083 0.648977 -0.937287 7 1 0 0.793459 -0.017950 1.083260 8 1 0 -1.536425 0.358093 2.026727 9 1 0 -1.423167 3.105199 -1.243999 10 1 0 0.862981 2.609047 -1.705270 11 1 0 1.234780 0.187330 -1.332632 12 1 0 -0.358739 -1.061208 0.237297 13 1 0 -0.479098 0.458564 -1.688249 14 1 0 1.269124 2.362873 -0.000685 15 1 0 -0.613773 3.788965 0.173089 16 6 0 -4.058175 3.073867 0.635530 17 6 0 -3.008359 2.045156 0.828313 18 6 0 -3.497584 0.730921 1.059024 19 6 0 -3.860381 0.065629 -0.232263 20 6 0 -4.604344 1.159269 -1.072523 21 6 0 -5.127247 2.382150 -0.274221 22 1 0 -4.520206 3.385626 1.589791 23 1 0 -4.103169 0.498936 1.922548 24 1 0 -2.991803 -0.303888 -0.803976 25 1 0 -3.902888 1.524782 -1.845559 26 1 0 -5.968241 2.057331 0.365366 27 1 0 -3.659630 3.987686 0.163678 28 1 0 -5.535936 3.120376 -0.985012 29 1 0 -5.451719 0.693050 -1.602715 30 1 0 -4.512776 -0.806441 -0.056230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496915 0.000000 3 C 2.509545 1.403283 0.000000 4 C 3.023301 2.562235 1.493208 0.000000 5 C 2.521037 2.879677 2.516063 1.540660 0.000000 6 C 1.535835 2.513498 2.783347 2.534425 1.534127 7 H 1.111798 2.137637 3.183992 3.579375 2.873458 8 H 2.213018 1.084550 2.183029 3.502597 3.894555 9 H 3.759510 3.318225 2.137294 1.108765 2.189704 10 H 3.481324 3.935419 3.431893 2.180538 1.105122 11 H 2.182297 3.463575 3.867329 3.497175 2.184770 12 H 1.108979 2.145261 3.296623 3.966406 3.481731 13 H 2.172401 2.857167 2.932673 2.749236 2.169005 14 H 2.750292 3.153758 2.991627 2.178132 1.106177 15 H 3.832193 3.242757 2.133258 1.109522 2.179678 16 C 5.031318 3.714702 2.660612 3.384259 4.848974 17 C 3.595983 2.241600 1.395713 2.599094 3.849236 18 C 3.555125 2.287747 2.281563 3.677280 4.615907 19 C 3.831402 3.022487 3.016823 4.106546 4.862211 20 C 4.894773 4.032361 3.467246 4.192963 5.205339 21 C 5.619714 4.457122 3.603333 4.322528 5.646905 22 H 5.707882 4.278285 3.375891 4.205451 5.672728 23 H 4.329600 3.027589 3.173624 4.618073 5.578551 24 H 3.163171 2.777861 2.959447 3.837771 4.270375 25 H 4.685877 4.041631 3.318193 3.661099 4.572702 26 H 6.235605 4.989414 4.328948 5.246288 6.561123 27 H 5.362245 4.175484 2.885311 3.099488 4.630910 28 H 6.433832 5.350316 4.340468 4.758496 6.109616 29 H 5.772238 5.008876 4.551581 5.246416 6.181839 30 H 4.526787 3.809226 4.029606 5.186952 5.863818 6 7 8 9 10 6 C 0.000000 7 H 2.181321 0.000000 8 H 3.505806 2.541633 0.000000 9 H 3.023519 4.481476 4.272829 0.000000 10 H 2.175789 3.831690 4.975112 2.384409 0.000000 11 H 1.104056 2.464434 4.358214 3.947974 2.478267 12 H 2.180762 1.769632 2.569711 4.548207 4.328618 13 H 1.108040 3.086702 3.863817 2.844873 2.534964 14 H 2.174552 2.658855 4.000081 3.057009 1.769509 15 H 3.457098 4.159485 4.007261 1.769404 2.664815 16 C 5.240396 5.770455 3.958546 3.236801 5.469294 17 C 4.012311 4.333039 2.539482 2.816204 4.660932 18 C 4.302692 4.355966 2.218466 3.904397 5.493924 19 C 4.272605 4.836921 3.254126 4.025247 5.563171 20 C 4.945683 5.930389 4.433887 3.733087 5.691561 21 C 5.748108 6.531309 4.720717 3.896599 6.162971 22 H 6.102135 6.330555 4.273151 4.207214 6.359182 23 H 5.263502 4.994851 2.572715 4.899187 6.502020 24 H 3.442091 4.239295 3.251033 3.778374 4.914964 25 H 4.400728 5.745753 4.685713 3.001435 4.889664 26 H 6.567755 7.109342 5.028769 4.934144 7.159435 27 H 5.304861 6.059765 4.599228 2.786055 5.084055 28 H 6.349892 7.361255 5.718118 4.120944 6.459595 29 H 5.803248 6.835366 5.349259 4.709179 6.599772 30 H 5.116973 5.484184 3.814906 5.124198 6.579030 11 12 13 14 15 11 H 0.000000 12 H 2.561801 0.000000 13 H 1.771274 2.455997 0.000000 14 H 2.551127 3.798802 3.087158 0.000000 15 H 4.319273 4.857297 3.817629 2.368383 0.000000 16 C 6.342014 5.562667 5.004953 5.412060 3.548115 17 C 5.111305 4.125443 3.904808 4.368643 3.033847 18 C 5.330176 3.706657 4.090592 5.148568 4.295681 19 C 5.214047 3.708334 3.702346 5.625191 4.956612 20 C 5.925174 4.967022 4.229392 6.090576 4.938776 21 C 6.812699 5.903985 5.225414 6.402246 4.748754 22 H 7.203438 6.238700 5.970242 6.090318 4.174918 23 H 6.259951 4.392593 5.115992 6.002884 5.104976 24 H 4.287747 2.931008 2.770732 5.090420 4.833334 25 H 5.333621 4.856607 3.589416 5.554787 4.474342 26 H 7.633061 6.419361 6.074873 7.253054 5.630795 27 H 6.374708 6.032630 5.099031 5.192268 3.052347 28 H 7.386894 6.766318 5.757725 6.917482 5.100578 29 H 6.711033 5.692233 4.978881 7.108061 6.011978 30 H 5.970861 4.172180 4.531476 6.593784 6.030966 16 17 18 19 20 16 C 0.000000 17 C 1.482405 0.000000 18 C 2.446018 1.421190 0.000000 19 C 3.137146 2.401935 1.497217 0.000000 20 C 2.623249 2.635363 2.439650 1.567025 0.000000 21 C 1.564939 2.412226 2.675799 2.640640 1.551178 22 H 1.105115 2.159256 2.893946 3.844168 3.471550 23 H 2.879012 2.187865 1.079918 2.211314 3.107678 24 H 3.823422 2.860532 2.190300 1.103551 2.193908 25 H 2.929092 2.867152 3.038271 2.175698 1.105995 26 H 2.180524 2.995892 2.888715 2.960931 2.175834 27 H 1.102972 2.153907 3.381482 3.947100 3.228098 28 H 2.193649 3.291336 3.747327 3.564492 2.172893 29 H 3.552463 3.702444 3.302262 2.191838 1.102954 30 H 3.967617 3.343245 2.153576 1.103228 2.214779 21 22 23 24 25 21 C 0.000000 22 H 2.202272 0.000000 23 H 3.069369 2.935579 0.000000 24 H 3.472112 4.656033 3.051817 0.000000 25 H 2.168695 3.955432 3.910383 2.293252 0.000000 26 H 1.105373 2.315251 2.886504 3.975160 3.072048 27 H 2.218874 1.771119 3.932140 4.449713 3.187805 28 H 1.103281 2.780588 4.168774 4.269774 2.439940 29 H 2.173300 4.278992 3.779384 2.771833 1.774719 30 H 3.254567 4.503650 2.405691 1.767779 3.001376 26 27 28 29 30 26 H 0.000000 27 H 3.016062 0.000000 28 H 1.772138 2.364791 0.000000 29 H 2.449775 4.145642 2.506105 0.000000 30 H 3.239955 4.874409 4.162858 2.349830 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325082 -1.233215 -0.377139 2 6 0 -1.078804 -0.723397 -1.031075 3 6 0 -0.521129 0.495125 -0.614656 4 6 0 -1.267279 1.553407 0.128963 5 6 0 -2.685770 1.095533 0.518664 6 6 0 -2.708023 -0.400981 0.855553 7 1 0 -3.156085 -1.220637 -1.115631 8 1 0 -0.748544 -1.232087 -1.930193 9 1 0 -0.694123 1.847338 1.031437 10 1 0 -3.046791 1.682673 1.382507 11 1 0 -3.701336 -0.702806 1.231279 12 1 0 -2.194236 -2.296838 -0.091798 13 1 0 -1.989323 -0.602624 1.674433 14 1 0 -3.385544 1.303581 -0.312397 15 1 0 -1.330318 2.465593 -0.499513 16 6 0 2.015957 1.295614 -0.650213 17 6 0 0.856536 0.385787 -0.809848 18 6 0 1.187248 -0.994954 -0.872804 19 6 0 1.390476 -1.554937 0.500795 20 6 0 2.219253 -0.473994 1.275558 21 6 0 2.936506 0.583228 0.395795 22 1 0 2.566074 1.444137 -1.597097 23 1 0 1.805562 -1.390407 -1.664971 24 1 0 0.451653 -1.753092 1.045929 25 1 0 1.527947 0.054931 1.957877 26 1 0 3.763753 0.092167 -0.148604 27 1 0 1.710891 2.296495 -0.301331 28 1 0 3.395368 1.339711 1.054890 29 1 0 2.969912 -0.978397 1.906903 30 1 0 1.935809 -2.513036 0.458726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7243531 0.6717054 0.6060150 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 417.2812815163 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004532 -0.000377 0.002853 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915203104299E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 -0.000448068 -0.001956804 0.002807895 2 6 0.002080602 0.000105357 -0.001167398 3 6 -0.003752754 -0.002782159 -0.004442489 4 6 0.000569594 0.001894139 0.002664305 5 6 -0.000969888 0.001057890 -0.001063297 6 6 -0.000156604 -0.000424388 -0.000584363 7 1 -0.000150231 -0.000262286 -0.000456064 8 1 0.003774520 -0.002084007 0.001569105 9 1 0.000296045 -0.000619272 -0.000176265 10 1 -0.000043026 0.000374768 0.000251157 11 1 0.000206433 0.000290278 0.000424534 12 1 -0.000265445 0.000154403 0.000050220 13 1 0.000298241 -0.000381307 -0.000313012 14 1 0.000119681 -0.000152632 0.000122339 15 1 -0.000238289 0.000349657 -0.000344307 16 6 -0.000297427 -0.000308189 -0.002185299 17 6 0.003145310 0.014759203 0.005018733 18 6 -0.002014127 -0.009082354 -0.001280956 19 6 -0.001380631 -0.000553185 -0.000096550 20 6 -0.000596984 -0.000683687 -0.000623149 21 6 0.000384220 0.000436142 0.000201708 22 1 -0.000094196 0.000436695 -0.000047160 23 1 -0.000719952 -0.000280325 0.000231025 24 1 0.000257699 0.000009752 0.000206724 25 1 -0.000038914 0.000048055 -0.000216443 26 1 -0.000019010 -0.000203021 -0.000122093 27 1 0.000114445 -0.000283208 -0.000395794 28 1 0.000105370 0.000193635 0.000195179 29 1 -0.000010930 -0.000066198 -0.000018523 30 1 -0.000155684 0.000013049 -0.000209764 ------------------------------------------------------------------- Cartesian Forces: Max 0.014759203 RMS 0.002232139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009623367 RMS 0.001342963 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 --- -0.07261 -0.00040 0.00133 0.00308 0.00434 Eigenvalues --- 0.00782 0.01098 0.01251 0.01937 0.02451 Eigenvalues --- 0.02627 0.03023 0.03054 0.03054 0.03141 Eigenvalues --- 0.03160 0.03272 0.03304 0.03366 0.03379 Eigenvalues --- 0.03422 0.03855 0.04020 0.04098 0.04543 Eigenvalues --- 0.04688 0.05743 0.05872 0.06487 0.06638 Eigenvalues --- 0.06807 0.06838 0.06873 0.07010 0.07368 Eigenvalues --- 0.07371 0.07454 0.07523 0.08377 0.08578 Eigenvalues --- 0.08871 0.09449 0.09536 0.09573 0.10045 Eigenvalues --- 0.10392 0.12474 0.13081 0.14052 0.15158 Eigenvalues --- 0.16362 0.16596 0.23540 0.24150 0.24480 Eigenvalues --- 0.24535 0.25073 0.25249 0.25402 0.25411 Eigenvalues --- 0.25432 0.25434 0.25454 0.25474 0.25716 Eigenvalues --- 0.26081 0.26918 0.27061 0.27261 0.27443 Eigenvalues --- 0.27485 0.31488 0.31893 0.34487 0.34591 Eigenvalues --- 0.34746 0.35095 0.37727 0.38244 0.41064 Eigenvalues --- 0.41492 0.47238 0.47726 0.76437 Eigenvectors required to have negative eigenvalues: A38 A11 D19 A39 D23 1 -0.36333 -0.30550 -0.23097 0.21774 0.21292 D65 D25 D24 D63 D66 1 -0.18591 0.18569 0.18408 -0.18277 -0.16147 RFO step: Lambda0=1.387525075D-04 Lambda=-2.13763445D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09778384 RMS(Int)= 0.00468381 Iteration 2 RMS(Cart)= 0.00658716 RMS(Int)= 0.00081231 Iteration 3 RMS(Cart)= 0.00001750 RMS(Int)= 0.00081218 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82876 -0.00070 0.00000 -0.00312 -0.00264 2.82612 R2 2.90231 0.00093 0.00000 0.00195 0.00196 2.90427 R3 2.10099 -0.00040 0.00000 -0.00060 -0.00060 2.10040 R4 2.09567 -0.00009 0.00000 -0.00322 -0.00322 2.09245 R5 2.65182 0.00527 0.00000 0.00382 0.00405 2.65587 R6 2.04950 0.00097 0.00000 0.00325 0.00325 2.05275 R7 2.82175 0.00003 0.00000 0.00558 0.00515 2.82690 R8 2.63752 0.00170 0.00000 -0.00925 -0.00925 2.62827 R9 2.91143 -0.00040 0.00000 -0.00111 -0.00164 2.90978 R10 2.09526 -0.00017 0.00000 -0.00046 -0.00046 2.09480 R11 2.09669 0.00009 0.00000 0.00066 0.00066 2.09735 R12 2.89908 0.00108 0.00000 0.00658 0.00684 2.90592 R13 2.08838 -0.00008 0.00000 0.00080 0.00080 2.08918 R14 2.09037 0.00014 0.00000 0.00074 0.00074 2.09112 R15 2.08636 -0.00010 0.00000 -0.00013 -0.00013 2.08624 R16 2.09389 0.00006 0.00000 -0.00193 -0.00193 2.09196 R17 2.80134 0.00015 0.00000 -0.00174 -0.00156 2.79978 R18 2.95731 0.00066 0.00000 -0.00365 -0.00370 2.95360 R19 2.08836 0.00012 0.00000 0.00137 0.00137 2.08973 R20 2.08431 -0.00002 0.00000 0.00130 0.00130 2.08561 R21 2.68566 0.00962 0.00000 0.04061 0.04083 2.72649 R22 2.82933 0.00084 0.00000 -0.00444 -0.00441 2.82492 R23 2.04075 0.00065 0.00000 -0.00019 -0.00019 2.04056 R24 2.96125 0.00060 0.00000 -0.00591 -0.00611 2.95514 R25 2.08541 0.00009 0.00000 0.00438 0.00438 2.08979 R26 2.08480 0.00005 0.00000 -0.00008 -0.00008 2.08472 R27 2.93130 0.00083 0.00000 -0.00137 -0.00152 2.92978 R28 2.09003 0.00014 0.00000 0.00110 0.00110 2.09113 R29 2.08428 0.00005 0.00000 0.00082 0.00082 2.08510 R30 2.08885 0.00000 0.00000 -0.00014 -0.00014 2.08871 R31 2.08490 -0.00004 0.00000 0.00159 0.00159 2.08649 A1 1.95376 -0.00040 0.00000 -0.01874 -0.02101 1.93275 A2 1.90526 0.00020 0.00000 -0.00113 -0.00084 1.90442 A3 1.91859 0.00009 0.00000 0.01332 0.01419 1.93277 A4 1.91838 -0.00011 0.00000 -0.00976 -0.00978 1.90861 A5 1.92050 0.00030 0.00000 0.01444 0.01561 1.93611 A6 1.84413 -0.00006 0.00000 0.00306 0.00280 1.84693 A7 2.09090 0.00120 0.00000 -0.00050 -0.00296 2.08794 A8 2.04423 -0.00446 0.00000 -0.04952 -0.04851 1.99572 A9 2.13208 0.00316 0.00000 0.04779 0.04907 2.18115 A10 2.17076 -0.00230 0.00000 -0.01134 -0.01485 2.15592 A11 1.85745 0.00842 0.00000 0.04505 0.04644 1.90389 A12 2.23750 -0.00604 0.00000 -0.02473 -0.02376 2.21374 A13 1.95563 0.00089 0.00000 0.01616 0.01153 1.96716 A14 1.91232 -0.00043 0.00000 0.00340 0.00496 1.91728 A15 1.90602 0.00006 0.00000 -0.00612 -0.00475 1.90127 A16 1.92713 -0.00051 0.00000 -0.01468 -0.01364 1.91350 A17 1.91272 -0.00021 0.00000 0.00041 0.00194 1.91466 A18 1.84676 0.00016 0.00000 -0.00012 -0.00075 1.84601 A19 1.93779 0.00082 0.00000 0.01908 0.01546 1.95324 A20 1.91835 -0.00049 0.00000 -0.00849 -0.00701 1.91134 A21 1.91401 -0.00013 0.00000 0.00073 0.00142 1.91542 A22 1.91970 0.00024 0.00000 -0.00356 -0.00249 1.91721 A23 1.91694 -0.00058 0.00000 -0.00551 -0.00444 1.91250 A24 1.85530 0.00010 0.00000 -0.00334 -0.00393 1.85137 A25 1.92700 -0.00023 0.00000 -0.00591 -0.00836 1.91864 A26 1.92766 -0.00008 0.00000 -0.00312 -0.00206 1.92559 A27 1.91010 0.00023 0.00000 0.00643 0.00677 1.91686 A28 1.93313 0.00001 0.00000 -0.00613 -0.00534 1.92779 A29 1.90753 0.00015 0.00000 0.00599 0.00662 1.91415 A30 1.85700 -0.00005 0.00000 0.00339 0.00302 1.86001 A31 1.82622 0.00060 0.00000 0.01693 0.01717 1.84339 A32 1.96011 0.00033 0.00000 -0.00230 -0.00236 1.95774 A33 1.95485 -0.00058 0.00000 -0.00197 -0.00201 1.95284 A34 1.91884 -0.00044 0.00000 -0.00300 -0.00308 1.91576 A35 1.94374 -0.00005 0.00000 -0.01159 -0.01169 1.93205 A36 1.86163 0.00013 0.00000 0.00147 0.00146 1.86309 A37 2.35869 -0.00189 0.00000 -0.01082 -0.01301 2.34568 A38 1.88809 0.00257 0.00000 -0.02464 -0.02684 1.86125 A39 2.00320 -0.00117 0.00000 0.00734 0.00561 2.00881 A40 1.93298 0.00032 0.00000 0.01230 0.01234 1.94532 A41 2.11940 -0.00009 0.00000 -0.00647 -0.00655 2.11285 A42 2.04688 -0.00072 0.00000 0.00465 0.00456 2.05144 A43 1.84148 0.00040 0.00000 0.01717 0.01685 1.85833 A44 1.98764 -0.00003 0.00000 -0.01575 -0.01571 1.97193 A45 1.93577 -0.00024 0.00000 0.00416 0.00425 1.94002 A46 1.90664 -0.00025 0.00000 -0.00343 -0.00318 1.90346 A47 1.93530 0.00003 0.00000 -0.00172 -0.00182 1.93348 A48 1.85815 0.00010 0.00000 -0.00064 -0.00069 1.85746 A49 2.02004 0.00013 0.00000 0.00278 0.00225 2.02229 A50 1.88003 0.00026 0.00000 0.00209 0.00222 1.88224 A51 1.90445 -0.00031 0.00000 -0.00121 -0.00101 1.90344 A52 1.88911 -0.00038 0.00000 -0.00018 0.00002 1.88914 A53 1.89826 0.00031 0.00000 -0.00184 -0.00174 1.89652 A54 1.86604 -0.00003 0.00000 -0.00197 -0.00204 1.86400 A55 2.00133 0.00134 0.00000 0.01427 0.01415 2.01548 A56 1.88943 0.00000 0.00000 0.00159 0.00156 1.89099 A57 1.90903 -0.00085 0.00000 -0.00946 -0.00937 1.89967 A58 1.89926 -0.00077 0.00000 -0.00215 -0.00220 1.89707 A59 1.89739 -0.00001 0.00000 -0.00599 -0.00589 1.89149 A60 1.86248 0.00022 0.00000 0.00101 0.00098 1.86346 D1 -0.15452 0.00010 0.00000 -0.10014 -0.09933 -0.25386 D2 -3.10918 0.00036 0.00000 -0.09240 -0.09158 3.08242 D3 1.97343 -0.00017 0.00000 -0.12563 -0.12561 1.84782 D4 -0.98123 0.00010 0.00000 -0.11789 -0.11786 -1.09909 D5 -2.29450 -0.00007 0.00000 -0.11517 -0.11472 -2.40922 D6 1.03403 0.00019 0.00000 -0.10743 -0.10696 0.92706 D7 0.85490 -0.00013 0.00000 0.09407 0.09353 0.94842 D8 2.99892 -0.00034 0.00000 0.08013 0.07978 3.07870 D9 -1.24548 -0.00032 0.00000 0.08626 0.08629 -1.15919 D10 -1.26552 -0.00005 0.00000 0.11487 0.11477 -1.15075 D11 0.87850 -0.00026 0.00000 0.10093 0.10102 0.97952 D12 2.91729 -0.00023 0.00000 0.10706 0.10753 3.02482 D13 2.99378 -0.00008 0.00000 0.10846 0.10808 3.10186 D14 -1.14538 -0.00029 0.00000 0.09452 0.09433 -1.05105 D15 0.89341 -0.00026 0.00000 0.10065 0.10084 0.99425 D16 -0.34998 -0.00049 0.00000 -0.03224 -0.03122 -0.38120 D17 2.60576 -0.00055 0.00000 0.01299 0.01486 2.62062 D18 2.59497 -0.00162 0.00000 -0.05143 -0.05136 2.54361 D19 -0.73248 -0.00168 0.00000 -0.00620 -0.00527 -0.73776 D20 0.10395 0.00069 0.00000 0.16612 0.16605 0.27000 D21 2.24924 0.00034 0.00000 0.16086 0.16009 2.40933 D22 -2.01861 0.00033 0.00000 0.15919 0.15928 -1.85933 D23 -2.81014 -0.00091 0.00000 0.10286 0.10381 -2.70633 D24 -0.66485 -0.00126 0.00000 0.09760 0.09785 -0.56700 D25 1.35049 -0.00127 0.00000 0.09592 0.09703 1.44753 D26 3.08031 0.00047 0.00000 0.08742 0.08684 -3.11603 D27 -0.36122 -0.00169 0.00000 -0.03608 -0.03528 -0.39650 D28 -0.25660 0.00103 0.00000 0.13733 0.13652 -0.12008 D29 2.58506 -0.00113 0.00000 0.01382 0.01440 2.59946 D30 0.60932 -0.00062 0.00000 -0.15900 -0.15921 0.45011 D31 2.73731 -0.00010 0.00000 -0.15653 -0.15686 2.58046 D32 -1.51226 -0.00034 0.00000 -0.16508 -0.16484 -1.67709 D33 -1.52756 -0.00032 0.00000 -0.16414 -0.16378 -1.69133 D34 0.60043 0.00020 0.00000 -0.16167 -0.16142 0.43901 D35 2.63405 -0.00004 0.00000 -0.17022 -0.16940 2.46465 D36 2.72803 -0.00009 0.00000 -0.15574 -0.15616 2.57187 D37 -1.42716 0.00042 0.00000 -0.15327 -0.15381 -1.58097 D38 0.60645 0.00018 0.00000 -0.16182 -0.16179 0.44466 D39 -1.10019 -0.00012 0.00000 0.03857 0.03955 -1.06064 D40 3.04217 0.00014 0.00000 0.05080 0.05141 3.09358 D41 1.00173 0.00011 0.00000 0.04664 0.04688 1.04861 D42 3.05580 -0.00021 0.00000 0.03896 0.03978 3.09557 D43 0.91497 0.00005 0.00000 0.05119 0.05163 0.96660 D44 -1.12547 0.00002 0.00000 0.04704 0.04710 -1.07837 D45 1.01967 -0.00014 0.00000 0.04834 0.04857 1.06824 D46 -1.12115 0.00013 0.00000 0.06057 0.06043 -1.06072 D47 3.12159 0.00009 0.00000 0.05642 0.05590 -3.10570 D48 2.09860 -0.00052 0.00000 -0.08750 -0.08773 2.01087 D49 -0.72868 0.00130 0.00000 0.04606 0.04621 -0.68247 D50 -2.10384 -0.00051 0.00000 -0.08190 -0.08206 -2.18590 D51 1.35207 0.00131 0.00000 0.05166 0.05188 1.40395 D52 -0.00935 -0.00052 0.00000 -0.08302 -0.08325 -0.09260 D53 -2.83663 0.00130 0.00000 0.05054 0.05069 -2.78594 D54 -0.35536 0.00053 0.00000 -0.00707 -0.00700 -0.36235 D55 1.76851 0.00044 0.00000 0.00093 0.00098 1.76948 D56 -2.49159 0.00024 0.00000 -0.00208 -0.00202 -2.49361 D57 -2.46371 0.00003 0.00000 -0.01256 -0.01256 -2.47627 D58 -0.33985 -0.00007 0.00000 -0.00457 -0.00459 -0.34444 D59 1.68324 -0.00026 0.00000 -0.00758 -0.00759 1.67565 D60 1.75995 0.00018 0.00000 -0.00530 -0.00530 1.75465 D61 -2.39937 0.00008 0.00000 0.00269 0.00267 -2.39670 D62 -0.37629 -0.00011 0.00000 -0.00032 -0.00032 -0.37661 D63 -1.48564 0.00016 0.00000 0.04386 0.04384 -1.44180 D64 2.28946 0.00116 0.00000 0.02559 0.02556 2.31502 D65 1.42437 -0.00181 0.00000 -0.05368 -0.05368 1.37069 D66 -1.08372 -0.00081 0.00000 -0.07195 -0.07196 -1.15568 D67 -0.74275 0.00080 0.00000 -0.00104 -0.00121 -0.74396 D68 1.34809 0.00073 0.00000 -0.00281 -0.00303 1.34506 D69 -2.83954 0.00066 0.00000 -0.01158 -0.01173 -2.85127 D70 1.79441 0.00008 0.00000 0.01175 0.01176 1.80616 D71 -2.39793 0.00001 0.00000 0.00998 0.00993 -2.38800 D72 -0.30238 -0.00006 0.00000 0.00120 0.00123 -0.30114 D73 -0.30236 0.00045 0.00000 0.03416 0.03405 -0.26831 D74 1.81385 0.00025 0.00000 0.03737 0.03728 1.85114 D75 -2.44957 0.00019 0.00000 0.03555 0.03554 -2.41404 D76 -2.44586 0.00040 0.00000 0.04469 0.04464 -2.40122 D77 -0.32964 0.00019 0.00000 0.04790 0.04787 -0.28177 D78 1.69011 0.00014 0.00000 0.04608 0.04612 1.73623 D79 1.79474 0.00042 0.00000 0.04856 0.04846 1.84320 D80 -2.37224 0.00021 0.00000 0.05177 0.05169 -2.32054 D81 -0.35248 0.00016 0.00000 0.04995 0.04994 -0.30254 D82 0.90003 0.00039 0.00000 -0.03047 -0.03052 0.86951 D83 -1.21846 0.00005 0.00000 -0.04062 -0.04062 -1.25907 D84 3.04255 0.00021 0.00000 -0.03741 -0.03742 3.00513 D85 -1.21130 0.00025 0.00000 -0.03493 -0.03494 -1.24624 D86 2.95340 -0.00008 0.00000 -0.04508 -0.04504 2.90836 D87 0.93123 0.00008 0.00000 -0.04187 -0.04185 0.88938 D88 3.05050 0.00032 0.00000 -0.03153 -0.03163 3.01888 D89 0.93202 -0.00001 0.00000 -0.04169 -0.04172 0.89029 D90 -1.09016 0.00015 0.00000 -0.03847 -0.03853 -1.12869 Item Value Threshold Converged? Maximum Force 0.009623 0.000450 NO RMS Force 0.001343 0.000300 NO Maximum Displacement 0.436854 0.001800 NO RMS Displacement 0.098373 0.001200 NO Predicted change in Energy=-1.252747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055930 0.015642 0.429457 2 6 0 -1.194367 0.703880 1.112737 3 6 0 -1.658971 1.935093 0.619306 4 6 0 -0.836144 2.846073 -0.235611 5 6 0 0.402182 2.148189 -0.827608 6 6 0 0.198292 0.629467 -0.956389 7 1 0 0.858920 0.119962 1.051999 8 1 0 -1.462638 0.277680 2.075214 9 1 0 -1.458964 3.257855 -1.054973 10 1 0 0.631807 2.581451 -1.818459 11 1 0 1.079572 0.160490 -1.427770 12 1 0 -0.245505 -1.072487 0.351397 13 1 0 -0.662360 0.424079 -1.621661 14 1 0 1.285178 2.351223 -0.192318 15 1 0 -0.519062 3.720001 0.370625 16 6 0 -4.046424 3.080886 0.617151 17 6 0 -3.016141 2.054193 0.899097 18 6 0 -3.520345 0.714223 1.077775 19 6 0 -3.832187 0.067855 -0.233575 20 6 0 -4.548277 1.152342 -1.103371 21 6 0 -5.074939 2.393658 -0.338245 22 1 0 -4.559023 3.421038 1.536075 23 1 0 -4.147527 0.462701 1.920026 24 1 0 -2.929689 -0.284570 -0.766718 25 1 0 -3.831479 1.497864 -1.872349 26 1 0 -5.957013 2.094939 0.257070 27 1 0 -3.613633 3.978874 0.143469 28 1 0 -5.425708 3.135118 -1.077356 29 1 0 -5.391172 0.684687 -1.640297 30 1 0 -4.479322 -0.815276 -0.098237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495520 0.000000 3 C 2.508002 1.405424 0.000000 4 C 3.010381 2.556435 1.495932 0.000000 5 C 2.517506 2.898264 2.527315 1.539790 0.000000 6 C 1.536874 2.495259 2.763494 2.550083 1.537749 7 H 1.111482 2.135565 3.133959 3.458738 2.802719 8 H 2.180827 1.086268 2.214776 3.511275 3.924631 9 H 3.831969 3.360322 2.143108 1.108522 2.178743 10 H 3.479869 3.930915 3.407072 2.174928 1.105545 11 H 2.181660 3.452571 3.852188 3.507644 2.184033 12 H 1.107274 2.153011 3.333947 4.006064 3.490316 13 H 2.177536 2.799688 2.880682 2.795960 2.176310 14 H 2.764076 3.250392 3.082193 2.178706 1.106571 15 H 3.733662 3.178640 2.132400 1.109870 2.180606 16 C 5.035374 3.745663 2.648165 3.329901 4.769418 17 C 3.624790 2.277685 1.390819 2.582058 3.830832 18 C 3.593118 2.326264 2.272758 3.670790 4.590529 19 C 3.834378 3.029055 2.989456 4.085923 4.755054 20 C 4.880864 4.044869 3.453752 4.171530 5.057153 21 C 5.606672 4.474319 3.577152 4.264105 5.504414 22 H 5.753188 4.345466 3.385085 4.162845 5.640983 23 H 4.377536 3.071000 3.170603 4.614379 5.575860 24 H 3.127212 2.742395 2.909070 3.803411 4.125941 25 H 4.663696 4.061466 3.334562 3.669960 4.408888 26 H 6.259071 5.034879 4.316240 5.199061 6.451257 27 H 5.333502 4.185441 2.867780 3.023472 4.518979 28 H 6.390316 5.348988 4.301980 4.675059 5.916139 29 H 5.761624 5.019237 4.538573 5.233833 6.030361 30 H 4.531587 3.816441 4.004219 5.166923 5.757011 6 7 8 9 10 6 C 0.000000 7 H 2.174775 0.000000 8 H 3.474631 2.541944 0.000000 9 H 3.108801 4.433767 4.321982 0.000000 10 H 2.177462 3.788144 4.985454 2.326319 0.000000 11 H 1.103990 2.489897 4.329834 4.022041 2.492826 12 H 2.191782 1.769896 2.505176 4.711924 4.339264 13 H 1.107020 3.091155 3.785335 2.997666 2.523460 14 H 2.174758 2.590086 4.122108 3.016036 1.767550 15 H 3.439035 3.914510 3.955444 1.768989 2.722661 16 C 5.148116 5.746179 4.081650 3.085817 5.297875 17 C 3.975582 4.333674 2.636783 2.773444 4.579371 18 C 4.239489 4.419477 2.328005 3.907425 5.395839 19 C 4.133113 4.864350 3.315010 4.059923 5.362579 20 C 4.777543 5.911786 4.515485 3.738901 5.420975 21 C 5.594769 6.504856 4.832273 3.786265 5.898580 22 H 6.052875 6.362825 4.445107 4.043578 6.237189 23 H 5.214185 5.092687 2.695727 4.887932 6.427084 24 H 3.264308 4.221960 3.247298 3.846414 4.690894 25 H 4.222813 5.696514 4.762720 3.065045 4.593255 26 H 6.442660 7.140686 5.177594 4.827657 6.925104 27 H 5.192205 5.976651 4.696515 2.568799 4.881159 28 H 6.158108 7.288475 5.814600 3.968705 6.127746 29 H 5.631420 6.828692 5.422551 4.735616 6.317099 30 H 4.970290 5.540265 3.875412 5.160262 6.373426 11 12 13 14 15 11 H 0.000000 12 H 2.538010 0.000000 13 H 1.772399 2.511262 0.000000 14 H 2.523476 3.789513 3.090277 0.000000 15 H 4.296507 4.800328 3.853938 2.333611 0.000000 16 C 6.243897 5.636322 4.850031 5.441841 3.593261 17 C 5.076937 4.213375 3.814680 4.447557 3.047885 18 C 5.267220 3.800597 3.941982 5.233159 4.306096 19 C 5.055695 3.808787 3.478718 5.603829 4.967899 20 C 5.723782 5.057674 3.987398 6.024660 5.000011 21 C 6.637176 5.984413 4.999725 6.361932 4.797676 22 H 7.156067 6.340479 5.842692 6.187611 4.215322 23 H 6.214631 4.476961 4.969048 6.127218 5.116288 24 H 4.087694 3.012614 2.524657 5.004243 4.810536 25 H 5.109269 4.940745 3.355469 5.452606 4.576126 26 H 7.489613 6.531677 5.861293 7.260645 5.676709 27 H 6.251001 6.074847 4.945934 5.173041 3.113677 28 H 7.161694 6.824939 5.507766 6.814233 5.149166 29 H 6.495420 5.790717 4.736025 7.031902 6.082301 30 H 5.798368 4.265388 4.292554 6.577616 6.039224 16 17 18 19 20 16 C 0.000000 17 C 1.481579 0.000000 18 C 2.467798 1.442798 0.000000 19 C 3.138150 2.427842 1.494884 0.000000 20 C 2.632743 2.677807 2.450713 1.563791 0.000000 21 C 1.562980 2.425881 2.691167 2.639081 1.550373 22 H 1.105840 2.157427 2.935258 3.860542 3.480484 23 H 2.926192 2.203447 1.079819 2.212090 3.126841 24 H 3.806374 2.872669 2.179132 1.105869 2.190405 25 H 2.958001 2.941970 3.068245 2.174972 1.106576 26 H 2.179931 3.010413 2.918439 2.977363 2.173437 27 H 1.103660 2.152293 3.396995 3.935225 3.227607 28 H 2.185571 3.298602 3.759752 3.558002 2.168401 29 H 3.556148 3.736956 3.299816 2.188558 1.103387 30 H 3.984878 3.371857 2.154532 1.103187 2.210559 21 22 23 24 25 21 C 0.000000 22 H 2.198807 0.000000 23 H 3.112632 3.011396 0.000000 24 H 3.458119 4.657157 3.043048 0.000000 25 H 2.168436 3.980612 3.943800 2.283136 0.000000 26 H 1.105300 2.312740 2.950231 3.984331 3.067380 27 H 2.209156 1.773215 3.975508 4.412841 3.204121 28 H 1.104123 2.768197 4.214245 4.245100 2.419542 29 H 2.171618 4.274275 3.777808 2.785946 1.774189 30 H 3.272556 4.541330 2.411783 1.769146 2.986267 26 27 28 29 30 26 H 0.000000 27 H 3.008911 0.000000 28 H 1.773402 2.342211 0.000000 29 H 2.430841 4.146460 2.514499 0.000000 30 H 3.283164 4.877674 4.178509 2.336517 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367783 -1.188494 -0.382153 2 6 0 -1.115661 -0.735147 -1.062775 3 6 0 -0.509888 0.471183 -0.671591 4 6 0 -1.238493 1.570859 0.033859 5 6 0 -2.586592 1.111073 0.618821 6 6 0 -2.598813 -0.397776 0.915295 7 1 0 -3.230188 -1.034143 -1.066131 8 1 0 -0.864445 -1.296244 -1.958341 9 1 0 -0.603377 1.984992 0.842527 10 1 0 -2.799901 1.677177 1.544161 11 1 0 -3.556718 -0.692201 1.378463 12 1 0 -2.332852 -2.276824 -0.181222 13 1 0 -1.805844 -0.639878 1.648834 14 1 0 -3.403368 1.357092 -0.086055 15 1 0 -1.404713 2.406742 -0.677115 16 6 0 2.009391 1.286792 -0.643483 17 6 0 0.862194 0.379517 -0.879839 18 6 0 1.185728 -1.026509 -0.888928 19 6 0 1.345595 -1.559871 0.498388 20 6 0 2.162849 -0.489676 1.293511 21 6 0 2.889142 0.579882 0.437823 22 1 0 2.605364 1.453428 -1.559961 23 1 0 1.810505 -1.449398 -1.661473 24 1 0 0.379829 -1.729882 1.009601 25 1 0 1.465636 0.029521 1.978228 26 1 0 3.748344 0.104215 -0.069327 27 1 0 1.682438 2.280479 -0.291700 28 1 0 3.303908 1.345701 1.116482 29 1 0 2.908205 -1.001966 1.925545 30 1 0 1.871160 -2.529810 0.493923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6781435 0.6850128 0.6219593 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 417.8106439062 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001413 -0.003053 0.005091 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917238835721E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 0.000660812 0.000779272 -0.001210587 2 6 -0.002304305 0.000845789 0.000907410 3 6 0.004745811 -0.001509990 -0.000286883 4 6 0.000157341 0.000681788 0.000776724 5 6 0.000163108 -0.000617188 -0.001290650 6 6 0.001684242 0.000564509 -0.000127726 7 1 0.000132330 -0.000981615 0.000420743 8 1 -0.002437566 0.002734094 -0.000665210 9 1 -0.000592928 -0.000373222 0.000157754 10 1 0.000233742 -0.000075478 0.000099605 11 1 0.000111039 0.000268125 -0.000086369 12 1 -0.000619117 0.000489314 -0.000636758 13 1 0.000179085 -0.000153386 -0.000070562 14 1 -0.000159815 -0.000261734 0.000116269 15 1 -0.000208995 0.000064964 -0.000271678 16 6 -0.000042774 -0.000940471 0.000939490 17 6 -0.004891353 -0.008764904 0.000564363 18 6 0.001440845 0.007356961 0.000350132 19 6 0.001606537 -0.000842189 -0.000004881 20 6 0.000379153 0.000893403 0.000211193 21 6 -0.000107607 0.000017695 -0.000408662 22 1 -0.000029640 0.000503370 -0.000189356 23 1 0.000348779 -0.000052766 -0.000029573 24 1 -0.000598589 -0.000381226 -0.000180566 25 1 -0.000016224 -0.000029088 0.000111052 26 1 0.000055877 -0.000203951 0.000137262 27 1 0.000699274 -0.000109569 0.000270034 28 1 -0.000458310 0.000120175 0.000223963 29 1 0.000005153 -0.000039794 -0.000010277 30 1 -0.000135905 0.000017113 0.000183744 ------------------------------------------------------------------- Cartesian Forces: Max 0.008764904 RMS 0.001574595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006540801 RMS 0.000975024 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 --- -0.07299 -0.00002 0.00133 0.00307 0.00422 Eigenvalues --- 0.00807 0.01090 0.01250 0.01944 0.02459 Eigenvalues --- 0.02654 0.03019 0.03053 0.03054 0.03142 Eigenvalues --- 0.03163 0.03273 0.03304 0.03368 0.03378 Eigenvalues --- 0.03424 0.03867 0.04008 0.04088 0.04541 Eigenvalues --- 0.04687 0.05756 0.05872 0.06503 0.06637 Eigenvalues --- 0.06813 0.06839 0.06872 0.07018 0.07371 Eigenvalues --- 0.07377 0.07456 0.07528 0.08387 0.08590 Eigenvalues --- 0.08887 0.09473 0.09549 0.09584 0.10063 Eigenvalues --- 0.10427 0.12419 0.13209 0.14054 0.15194 Eigenvalues --- 0.16364 0.16577 0.23498 0.24139 0.24471 Eigenvalues --- 0.24517 0.25072 0.25248 0.25402 0.25410 Eigenvalues --- 0.25431 0.25433 0.25454 0.25474 0.25713 Eigenvalues --- 0.26078 0.26912 0.27064 0.27197 0.27434 Eigenvalues --- 0.27478 0.31477 0.31861 0.34323 0.34555 Eigenvalues --- 0.34713 0.35049 0.37851 0.38096 0.41055 Eigenvalues --- 0.41576 0.47328 0.47727 0.76416 Eigenvectors required to have negative eigenvalues: A38 A11 D19 A39 D23 1 0.35632 0.30627 0.24034 -0.21339 -0.20838 D63 D65 D25 D24 D64 1 0.19201 0.18478 -0.18434 -0.18187 0.16616 RFO step: Lambda0=9.099793969D-06 Lambda=-1.49968961D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07697832 RMS(Int)= 0.00285514 Iteration 2 RMS(Cart)= 0.00389631 RMS(Int)= 0.00041993 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00041989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82612 0.00179 0.00000 0.00197 0.00203 2.82816 R2 2.90427 0.00069 0.00000 0.00248 0.00231 2.90658 R3 2.10040 0.00025 0.00000 -0.00072 -0.00072 2.09967 R4 2.09245 -0.00033 0.00000 0.00187 0.00187 2.09431 R5 2.65587 -0.00516 0.00000 -0.00388 -0.00372 2.65214 R6 2.05275 -0.00106 0.00000 -0.00140 -0.00140 2.05135 R7 2.82690 0.00027 0.00000 -0.00276 -0.00277 2.82414 R8 2.62827 0.00193 0.00000 0.00459 0.00459 2.63286 R9 2.90978 0.00126 0.00000 0.00096 0.00084 2.91062 R10 2.09480 0.00008 0.00000 0.00053 0.00053 2.09533 R11 2.09735 -0.00016 0.00000 -0.00127 -0.00127 2.09608 R12 2.90592 -0.00066 0.00000 -0.00264 -0.00255 2.90338 R13 2.08918 -0.00007 0.00000 -0.00101 -0.00101 2.08817 R14 2.09112 -0.00011 0.00000 0.00007 0.00007 2.09119 R15 2.08624 0.00001 0.00000 -0.00015 -0.00015 2.08609 R16 2.09196 -0.00007 0.00000 0.00083 0.00083 2.09280 R17 2.79978 -0.00081 0.00000 0.00035 0.00036 2.80014 R18 2.95360 -0.00043 0.00000 0.00079 0.00078 2.95438 R19 2.08973 0.00001 0.00000 -0.00084 -0.00084 2.08889 R20 2.08561 0.00007 0.00000 0.00044 0.00044 2.08605 R21 2.72649 -0.00654 0.00000 -0.01504 -0.01504 2.71145 R22 2.82492 0.00010 0.00000 0.00192 0.00193 2.82685 R23 2.04056 -0.00021 0.00000 0.00071 0.00071 2.04128 R24 2.95514 0.00017 0.00000 0.00339 0.00339 2.95852 R25 2.08979 -0.00028 0.00000 -0.00195 -0.00195 2.08784 R26 2.08472 0.00009 0.00000 0.00026 0.00026 2.08498 R27 2.92978 -0.00025 0.00000 0.00028 0.00026 2.93004 R28 2.09113 -0.00010 0.00000 -0.00068 -0.00068 2.09044 R29 2.08510 0.00002 0.00000 -0.00026 -0.00026 2.08484 R30 2.08871 0.00008 0.00000 0.00065 0.00065 2.08936 R31 2.08649 0.00008 0.00000 -0.00077 -0.00077 2.08572 A1 1.93275 0.00023 0.00000 0.01967 0.01758 1.95033 A2 1.90442 -0.00016 0.00000 -0.00026 0.00025 1.90467 A3 1.93277 -0.00001 0.00000 -0.01140 -0.01071 1.92207 A4 1.90861 0.00026 0.00000 0.00312 0.00337 1.91197 A5 1.93611 -0.00031 0.00000 -0.01171 -0.01083 1.92528 A6 1.84693 -0.00001 0.00000 -0.00011 -0.00040 1.84654 A7 2.08794 -0.00064 0.00000 0.00805 0.00630 2.09424 A8 1.99572 0.00372 0.00000 0.01687 0.01765 2.01337 A9 2.18115 -0.00305 0.00000 -0.02518 -0.02425 2.15690 A10 2.15592 0.00194 0.00000 0.00804 0.00639 2.16230 A11 1.90389 -0.00532 0.00000 -0.01728 -0.01652 1.88737 A12 2.21374 0.00341 0.00000 0.01170 0.01240 2.22614 A13 1.96716 -0.00042 0.00000 -0.00397 -0.00608 1.96108 A14 1.91728 -0.00017 0.00000 -0.00446 -0.00380 1.91348 A15 1.90127 0.00002 0.00000 0.00305 0.00372 1.90499 A16 1.91350 0.00054 0.00000 0.00268 0.00322 1.91672 A17 1.91466 0.00011 0.00000 0.00106 0.00169 1.91635 A18 1.84601 -0.00007 0.00000 0.00202 0.00174 1.84775 A19 1.95324 -0.00052 0.00000 -0.00406 -0.00564 1.94760 A20 1.91134 0.00068 0.00000 0.00268 0.00346 1.91479 A21 1.91542 -0.00022 0.00000 -0.00190 -0.00174 1.91369 A22 1.91721 -0.00016 0.00000 0.00118 0.00165 1.91887 A23 1.91250 0.00031 0.00000 -0.00027 0.00019 1.91269 A24 1.85137 -0.00007 0.00000 0.00275 0.00250 1.85387 A25 1.91864 0.00024 0.00000 0.01366 0.01194 1.93058 A26 1.92559 0.00041 0.00000 -0.00234 -0.00155 1.92405 A27 1.91686 -0.00040 0.00000 -0.00493 -0.00472 1.91214 A28 1.92779 0.00000 0.00000 0.00007 0.00055 1.92834 A29 1.91415 -0.00026 0.00000 -0.00624 -0.00570 1.90845 A30 1.86001 0.00000 0.00000 -0.00087 -0.00116 1.85885 A31 1.84339 -0.00014 0.00000 -0.00533 -0.00537 1.83803 A32 1.95774 0.00007 0.00000 0.00627 0.00630 1.96404 A33 1.95284 -0.00025 0.00000 -0.00451 -0.00450 1.94834 A34 1.91576 0.00002 0.00000 0.00135 0.00136 1.91712 A35 1.93205 0.00049 0.00000 0.00469 0.00470 1.93675 A36 1.86309 -0.00017 0.00000 -0.00216 -0.00217 1.86092 A37 2.34568 -0.00020 0.00000 -0.00021 -0.00028 2.34540 A38 1.86125 -0.00020 0.00000 0.00861 0.00856 1.86981 A39 2.00881 0.00072 0.00000 -0.00165 -0.00170 2.00710 A40 1.94532 0.00073 0.00000 -0.00123 -0.00126 1.94407 A41 2.11285 -0.00031 0.00000 0.00215 0.00216 2.11501 A42 2.05144 -0.00005 0.00000 -0.00226 -0.00226 2.04919 A43 1.85833 -0.00089 0.00000 -0.00821 -0.00826 1.85007 A44 1.97193 0.00038 0.00000 0.00790 0.00792 1.97985 A45 1.94002 0.00035 0.00000 -0.00185 -0.00185 1.93816 A46 1.90346 0.00028 0.00000 0.00178 0.00181 1.90527 A47 1.93348 0.00015 0.00000 0.00080 0.00079 1.93427 A48 1.85746 -0.00024 0.00000 -0.00022 -0.00023 1.85723 A49 2.02229 -0.00003 0.00000 -0.00335 -0.00342 2.01887 A50 1.88224 -0.00026 0.00000 0.00007 0.00009 1.88234 A51 1.90344 0.00024 0.00000 0.00025 0.00027 1.90371 A52 1.88914 0.00035 0.00000 0.00118 0.00120 1.89034 A53 1.89652 -0.00030 0.00000 0.00131 0.00133 1.89785 A54 1.86400 0.00001 0.00000 0.00084 0.00083 1.86483 A55 2.01548 -0.00068 0.00000 -0.00614 -0.00621 2.00927 A56 1.89099 -0.00013 0.00000 -0.00069 -0.00069 1.89030 A57 1.89967 0.00050 0.00000 0.00371 0.00374 1.90340 A58 1.89707 0.00037 0.00000 -0.00079 -0.00080 1.89626 A59 1.89149 0.00013 0.00000 0.00539 0.00543 1.89692 A60 1.86346 -0.00017 0.00000 -0.00121 -0.00122 1.86224 D1 -0.25386 0.00017 0.00000 0.10479 0.10511 -0.14875 D2 3.08242 0.00037 0.00000 0.10910 0.10950 -3.09126 D3 1.84782 0.00053 0.00000 0.12077 0.12066 1.96848 D4 -1.09909 0.00072 0.00000 0.12507 0.12506 -0.97403 D5 -2.40922 0.00042 0.00000 0.11396 0.11427 -2.29495 D6 0.92706 0.00061 0.00000 0.11827 0.11866 1.04573 D7 0.94842 -0.00051 0.00000 -0.09348 -0.09362 0.85480 D8 3.07870 -0.00009 0.00000 -0.08586 -0.08596 2.99274 D9 -1.15919 -0.00009 0.00000 -0.09128 -0.09111 -1.25030 D10 -1.15075 -0.00062 0.00000 -0.10751 -0.10744 -1.25819 D11 0.97952 -0.00019 0.00000 -0.09989 -0.09978 0.87974 D12 3.02482 -0.00019 0.00000 -0.10532 -0.10493 2.91989 D13 3.10186 -0.00059 0.00000 -0.10244 -0.10268 2.99918 D14 -1.05105 -0.00016 0.00000 -0.09482 -0.09503 -1.14607 D15 0.99425 -0.00016 0.00000 -0.10024 -0.10017 0.89408 D16 -0.38120 0.00033 0.00000 -0.01020 -0.00963 -0.39083 D17 2.62062 0.00083 0.00000 0.00822 0.00855 2.62917 D18 2.54361 0.00096 0.00000 -0.00945 -0.00905 2.53456 D19 -0.73776 0.00146 0.00000 0.00896 0.00913 -0.72862 D20 0.27000 -0.00030 0.00000 -0.10126 -0.10119 0.16881 D21 2.40933 -0.00001 0.00000 -0.10381 -0.10399 2.30534 D22 -1.85933 -0.00018 0.00000 -0.10213 -0.10191 -1.96124 D23 -2.70633 -0.00016 0.00000 -0.12063 -0.12055 -2.82688 D24 -0.56700 0.00013 0.00000 -0.12318 -0.12335 -0.69035 D25 1.44753 -0.00004 0.00000 -0.12150 -0.12127 1.32626 D26 -3.11603 -0.00015 0.00000 -0.01852 -0.01834 -3.13437 D27 -0.39650 0.00098 0.00000 0.00185 0.00207 -0.39443 D28 -0.12008 0.00019 0.00000 0.00017 -0.00004 -0.12012 D29 2.59946 0.00131 0.00000 0.02055 0.02036 2.61982 D30 0.45011 0.00028 0.00000 0.10484 0.10468 0.55479 D31 2.58046 0.00020 0.00000 0.10548 0.10540 2.68586 D32 -1.67709 0.00039 0.00000 0.10925 0.10941 -1.56768 D33 -1.69133 0.00039 0.00000 0.11138 0.11143 -1.57991 D34 0.43901 0.00031 0.00000 0.11202 0.11214 0.55116 D35 2.46465 0.00050 0.00000 0.11578 0.11616 2.58080 D36 2.57187 0.00010 0.00000 0.10682 0.10651 2.67838 D37 -1.58097 0.00003 0.00000 0.10746 0.10723 -1.47374 D38 0.44466 0.00021 0.00000 0.11122 0.11124 0.55591 D39 -1.06064 0.00093 0.00000 -0.01482 -0.01407 -1.07471 D40 3.09358 0.00026 0.00000 -0.02103 -0.02053 3.07305 D41 1.04861 0.00042 0.00000 -0.01625 -0.01602 1.03259 D42 3.09557 0.00052 0.00000 -0.01630 -0.01581 3.07976 D43 0.96660 -0.00015 0.00000 -0.02252 -0.02227 0.94433 D44 -1.07837 0.00001 0.00000 -0.01773 -0.01776 -1.09613 D45 1.06824 0.00051 0.00000 -0.02015 -0.01990 1.04834 D46 -1.06072 -0.00015 0.00000 -0.02636 -0.02636 -1.08708 D47 -3.10570 0.00000 0.00000 -0.02157 -0.02185 -3.12755 D48 2.01087 0.00059 0.00000 0.02233 0.02232 2.03319 D49 -0.68247 -0.00042 0.00000 -0.00110 -0.00106 -0.68353 D50 -2.18590 0.00057 0.00000 0.02408 0.02406 -2.16184 D51 1.40395 -0.00045 0.00000 0.00066 0.00068 1.40463 D52 -0.09260 0.00022 0.00000 0.02252 0.02249 -0.07011 D53 -2.78594 -0.00079 0.00000 -0.00091 -0.00088 -2.78682 D54 -0.36235 -0.00020 0.00000 -0.01398 -0.01395 -0.37630 D55 1.76948 -0.00029 0.00000 -0.01979 -0.01977 1.74971 D56 -2.49361 -0.00029 0.00000 -0.01962 -0.01960 -2.51321 D57 -2.47627 -0.00021 0.00000 -0.01905 -0.01904 -2.49531 D58 -0.34444 -0.00029 0.00000 -0.02487 -0.02486 -0.36930 D59 1.67565 -0.00029 0.00000 -0.02470 -0.02469 1.65097 D60 1.75465 -0.00031 0.00000 -0.02006 -0.02005 1.73459 D61 -2.39670 -0.00040 0.00000 -0.02587 -0.02588 -2.42258 D62 -0.37661 -0.00040 0.00000 -0.02570 -0.02570 -0.40231 D63 -1.44180 0.00021 0.00000 -0.00063 -0.00067 -1.44246 D64 2.31502 -0.00040 0.00000 0.00240 0.00238 2.31740 D65 1.37069 0.00088 0.00000 0.01505 0.01505 1.38574 D66 -1.15568 0.00028 0.00000 0.01809 0.01810 -1.13759 D67 -0.74396 -0.00034 0.00000 -0.00440 -0.00439 -0.74835 D68 1.34506 -0.00037 0.00000 -0.00300 -0.00301 1.34205 D69 -2.85127 -0.00017 0.00000 0.00083 0.00083 -2.85044 D70 1.80616 0.00012 0.00000 -0.00562 -0.00561 1.80055 D71 -2.38800 0.00010 0.00000 -0.00422 -0.00424 -2.39224 D72 -0.30114 0.00029 0.00000 -0.00039 -0.00040 -0.30154 D73 -0.26831 -0.00039 0.00000 -0.01164 -0.01163 -0.27994 D74 1.85114 -0.00016 0.00000 -0.01230 -0.01230 1.83883 D75 -2.41404 -0.00016 0.00000 -0.01114 -0.01113 -2.42517 D76 -2.40122 -0.00047 0.00000 -0.01725 -0.01724 -2.41846 D77 -0.28177 -0.00024 0.00000 -0.01791 -0.01791 -0.29969 D78 1.73623 -0.00024 0.00000 -0.01675 -0.01674 1.71949 D79 1.84320 -0.00043 0.00000 -0.01851 -0.01851 1.82469 D80 -2.32054 -0.00020 0.00000 -0.01918 -0.01918 -2.33973 D81 -0.30254 -0.00021 0.00000 -0.01802 -0.01801 -0.32055 D82 0.86951 -0.00046 0.00000 0.02120 0.02121 0.89072 D83 -1.25907 -0.00011 0.00000 0.02700 0.02700 -1.23207 D84 3.00513 -0.00017 0.00000 0.02596 0.02596 3.03109 D85 -1.24624 -0.00036 0.00000 0.02248 0.02249 -1.22375 D86 2.90836 -0.00001 0.00000 0.02828 0.02829 2.93665 D87 0.88938 -0.00007 0.00000 0.02724 0.02725 0.91663 D88 3.01888 -0.00040 0.00000 0.02017 0.02017 3.03904 D89 0.89029 -0.00005 0.00000 0.02596 0.02596 0.91626 D90 -1.12869 -0.00012 0.00000 0.02493 0.02492 -1.10376 Item Value Threshold Converged? Maximum Force 0.006541 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.313245 0.001800 NO RMS Displacement 0.076666 0.001200 NO Predicted change in Energy=-1.024861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076605 -0.008055 0.388557 2 6 0 -1.203579 0.707355 1.065252 3 6 0 -1.660057 1.934313 0.559401 4 6 0 -0.839447 2.836864 -0.303984 5 6 0 0.467576 2.170348 -0.772780 6 6 0 0.297206 0.653588 -0.948693 7 1 0 0.807819 -0.012691 1.061100 8 1 0 -1.483316 0.318011 2.039176 9 1 0 -1.435637 3.154867 -1.183117 10 1 0 0.797569 2.625405 -1.724137 11 1 0 1.222039 0.205064 -1.351349 12 1 0 -0.340973 -1.072637 0.230382 13 1 0 -0.497922 0.457747 -1.694269 14 1 0 1.271383 2.370784 -0.039087 15 1 0 -0.607559 3.765174 0.257072 16 6 0 -4.047123 3.084829 0.613432 17 6 0 -3.013224 2.054514 0.868655 18 6 0 -3.518081 0.728065 1.079414 19 6 0 -3.863130 0.063550 -0.215615 20 6 0 -4.597448 1.147136 -1.074491 21 6 0 -5.109449 2.387021 -0.296912 22 1 0 -4.526614 3.443051 1.542766 23 1 0 -4.130017 0.492390 1.937793 24 1 0 -2.980648 -0.302334 -0.770606 25 1 0 -3.895565 1.492851 -1.856509 26 1 0 -5.961749 2.079739 0.336813 27 1 0 -3.621977 3.973167 0.114754 28 1 0 -5.501541 3.121625 -1.021348 29 1 0 -5.449875 0.678111 -1.594630 30 1 0 -4.512923 -0.812723 -0.050581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496595 0.000000 3 C 2.511832 1.403453 0.000000 4 C 3.025741 2.557774 1.494468 0.000000 5 C 2.527900 2.882962 2.521358 1.540235 0.000000 6 C 1.538098 2.512214 2.783071 2.544469 1.536402 7 H 1.111099 2.136400 3.183228 3.563272 2.871332 8 H 2.193103 1.085528 2.198500 3.499941 3.891559 9 H 3.784337 3.331566 2.139273 1.108802 2.181713 10 H 3.487516 3.932454 3.425213 2.177469 1.105012 11 H 2.181552 3.460618 3.866232 3.503294 2.183186 12 H 1.108261 2.146967 3.299997 3.977213 3.489561 13 H 2.175464 2.859232 2.934252 2.776640 2.171251 14 H 2.767459 3.179937 3.023581 2.177845 1.106610 15 H 3.812671 3.218486 2.133357 1.109196 2.181738 16 C 5.038007 3.733934 2.650413 3.345493 4.810444 17 C 3.620554 2.264575 1.393250 2.590842 3.850155 18 C 3.586490 2.314638 2.275456 3.679117 4.625610 19 C 3.835090 3.021310 2.992312 4.103869 4.848097 20 C 4.890092 4.036118 3.452176 4.191829 5.176144 21 C 5.615672 4.464592 3.582809 4.293638 5.601482 22 H 5.748470 4.330660 3.385328 4.168111 5.650085 23 H 4.368149 3.061304 3.174871 4.620604 5.594695 24 H 3.140656 2.747330 2.918128 3.828452 4.243160 25 H 4.677339 4.049751 3.320995 3.681924 4.546479 26 H 6.244716 5.005421 4.309901 5.217455 6.525000 27 H 5.338048 4.173442 2.864222 3.034633 4.556568 28 H 6.419709 5.353043 4.320356 4.725550 6.049551 29 H 5.768525 5.010674 4.536586 5.251860 6.157795 30 H 4.530038 3.808868 4.007135 5.184412 5.850270 6 7 8 9 10 6 C 0.000000 7 H 2.178055 0.000000 8 H 3.494314 2.513025 0.000000 9 H 3.051900 4.483641 4.293390 0.000000 10 H 2.177094 3.836301 4.968806 2.358017 0.000000 11 H 1.103912 2.457418 4.339051 3.974026 2.485397 12 H 2.185714 1.770112 2.551585 4.589996 4.334967 13 H 1.107459 3.085179 3.863825 2.900870 2.525457 14 H 2.173745 2.665757 4.015150 3.041636 1.768820 15 H 3.457519 4.113638 3.978163 1.769840 2.683029 16 C 5.217697 5.776287 4.032509 3.170545 5.398735 17 C 4.027939 4.348648 2.593487 2.812353 4.644419 18 C 4.321479 4.388903 2.286822 3.917268 5.484946 19 C 4.265436 4.842889 3.288213 4.047842 5.528187 20 C 4.921082 5.926454 4.481092 3.746977 5.631477 21 C 5.715026 6.528160 4.784030 3.856403 6.081666 22 H 6.103909 6.374192 4.390211 4.131299 6.299851 23 H 5.287541 5.040429 2.654376 4.908009 6.499276 24 H 3.419039 4.217999 3.243718 3.809130 4.873992 25 H 4.371250 5.735933 4.730281 3.044175 4.829670 26 H 6.546827 7.122493 5.104712 4.894056 7.087570 27 H 5.245047 6.033716 4.651605 2.670986 4.972963 28 H 6.302535 7.346329 5.776953 4.069257 6.357589 29 H 5.783319 6.832923 5.391457 4.734741 6.545173 30 H 5.108230 5.494195 3.850216 5.147242 6.543916 11 12 13 14 15 11 H 0.000000 12 H 2.564644 0.000000 13 H 1.771923 2.463938 0.000000 14 H 2.532748 3.811752 3.087034 0.000000 15 H 4.313796 4.845224 3.841722 2.358486 0.000000 16 C 6.318028 5.582723 4.982356 5.405752 3.524268 17 C 5.127020 4.162618 3.930011 4.391114 3.014568 18 C 5.352651 3.749320 4.109471 5.185416 4.286189 19 C 5.212375 3.727656 3.696813 5.631848 4.952191 20 C 5.901744 4.974703 4.203034 6.083795 4.954433 21 C 6.779418 5.914865 5.190461 6.386060 4.740593 22 H 7.204684 6.295505 5.968316 6.104817 4.137120 23 H 6.288523 4.440881 5.136652 6.050748 5.093491 24 H 4.272855 2.926299 2.755867 5.075475 4.819990 25 H 5.301270 4.855098 3.555523 5.547175 4.521246 26 H 7.613876 6.445303 6.050583 7.248739 5.613769 27 H 6.309719 6.019842 5.038895 5.151337 3.024935 28 H 7.336332 6.766840 5.708351 6.884846 5.098978 29 H 6.693086 5.700585 4.957855 7.103532 6.033804 30 H 5.968055 4.189471 4.520623 6.602503 6.025252 16 17 18 19 20 16 C 0.000000 17 C 1.481768 0.000000 18 C 2.459951 1.434840 0.000000 19 C 3.138359 2.421140 1.495907 0.000000 20 C 2.628040 2.666256 2.445395 1.565583 0.000000 21 C 1.563393 2.421418 2.679339 2.637885 1.550512 22 H 1.105394 2.161669 2.933084 3.866930 3.482281 23 H 2.912308 2.197843 1.080196 2.211854 3.117858 24 H 3.811273 2.871058 2.184750 1.104835 2.192568 25 H 2.942443 2.918992 3.057292 2.176348 1.106215 26 H 2.180027 2.996213 2.889635 2.962161 2.173211 27 H 1.103891 2.149460 3.387041 3.930955 3.217499 28 H 2.188422 3.301903 3.751858 3.561660 2.172283 29 H 3.554651 3.728207 3.299217 2.190235 1.103250 30 H 3.981054 3.363798 2.154212 1.103323 2.212823 21 22 23 24 25 21 C 0.000000 22 H 2.199844 0.000000 23 H 3.089145 3.003287 0.000000 24 H 3.462486 4.665792 3.047633 0.000000 25 H 2.169192 3.969455 3.930982 2.288876 0.000000 26 H 1.105642 2.317878 2.904833 3.973363 3.069888 27 H 2.213120 1.771612 3.961993 4.413058 3.180046 28 H 1.103715 2.761971 4.189328 4.259257 2.435068 29 H 2.172633 4.282588 3.775517 2.781613 1.774334 30 H 3.264182 4.544289 2.409060 1.768276 2.993022 26 27 28 29 30 26 H 0.000000 27 H 3.018098 0.000000 28 H 1.772546 2.355550 0.000000 29 H 2.440706 4.137705 2.510395 0.000000 30 H 3.258145 4.870921 4.171193 2.341912 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337693 -1.233319 -0.358616 2 6 0 -1.092951 -0.740694 -1.027747 3 6 0 -0.510179 0.469718 -0.621593 4 6 0 -1.253118 1.556078 0.086432 5 6 0 -2.658588 1.110624 0.532020 6 6 0 -2.694916 -0.386619 0.874767 7 1 0 -3.177634 -1.204353 -1.085390 8 1 0 -0.813441 -1.267002 -1.935075 9 1 0 -0.669368 1.894361 0.966343 10 1 0 -2.978169 1.705386 1.406764 11 1 0 -3.690271 -0.671166 1.258073 12 1 0 -2.221702 -2.298061 -0.073811 13 1 0 -1.973187 -0.594281 1.688677 14 1 0 -3.388962 1.325199 -0.271160 15 1 0 -1.332711 2.437732 -0.581900 16 6 0 2.004668 1.306446 -0.632482 17 6 0 0.861929 0.388423 -0.849315 18 6 0 1.202259 -1.004953 -0.887297 19 6 0 1.388183 -1.558815 0.489804 20 6 0 2.208483 -0.484609 1.279893 21 6 0 2.917353 0.589315 0.414862 22 1 0 2.575916 1.497951 -1.559249 23 1 0 1.824260 -1.407514 -1.673352 24 1 0 0.437172 -1.750129 1.018611 25 1 0 1.515735 0.029009 1.972719 26 1 0 3.755971 0.111663 -0.124595 27 1 0 1.671214 2.289936 -0.258140 28 1 0 3.361080 1.346273 1.084421 29 1 0 2.963936 -0.993732 1.902183 30 1 0 1.927578 -2.520853 0.460511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7064677 0.6747575 0.6081662 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 417.1289016710 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000315 0.002535 -0.004130 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907149817478E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 0.000463302 0.000574389 0.000044679 2 6 0.000345325 0.000579999 -0.000463602 3 6 0.002387421 -0.000573492 0.000310306 4 6 -0.000031003 -0.000006369 -0.000033551 5 6 -0.000151758 -0.000118849 -0.000027074 6 6 -0.000370550 0.000145972 0.000141208 7 1 0.000076524 -0.000584863 0.000016101 8 1 -0.000327065 0.000273276 -0.000141027 9 1 -0.000282873 -0.000250939 -0.000008978 10 1 0.000132237 0.000124344 0.000079703 11 1 0.000177626 0.000186712 0.000111782 12 1 -0.000338257 0.000274686 -0.000253753 13 1 0.000158455 -0.000296139 -0.000103556 14 1 -0.000045202 -0.000178202 0.000099012 15 1 -0.000126929 0.000143619 -0.000190473 16 6 -0.000037398 -0.000098352 0.000060201 17 6 -0.002394291 -0.001767568 0.000682689 18 6 0.000070571 0.001848309 -0.000175534 19 6 0.000242724 -0.000488455 -0.000035883 20 6 0.000128593 0.000198166 -0.000003004 21 6 -0.000100794 0.000145155 -0.000109805 22 1 0.000046769 0.000224920 -0.000058196 23 1 0.000129915 -0.000086858 -0.000052250 24 1 -0.000241374 -0.000130854 -0.000004374 25 1 -0.000011409 0.000002280 0.000023322 26 1 0.000039645 -0.000102363 0.000039037 27 1 0.000275302 -0.000137929 -0.000041187 28 1 -0.000120064 0.000035616 0.000088775 29 1 0.000026321 -0.000018672 0.000006529 30 1 -0.000121763 0.000082461 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394291 RMS 0.000498547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002075454 RMS 0.000271919 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 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07238 0.00017 0.00132 0.00333 0.00404 Eigenvalues --- 0.00839 0.01087 0.01216 0.01932 0.02457 Eigenvalues --- 0.02672 0.03023 0.03054 0.03054 0.03142 Eigenvalues --- 0.03163 0.03273 0.03303 0.03372 0.03379 Eigenvalues --- 0.03427 0.03863 0.04019 0.04101 0.04544 Eigenvalues --- 0.04692 0.05750 0.05873 0.06498 0.06639 Eigenvalues --- 0.06811 0.06839 0.06873 0.07020 0.07371 Eigenvalues --- 0.07375 0.07456 0.07527 0.08387 0.08591 Eigenvalues --- 0.08888 0.09476 0.09555 0.09587 0.10057 Eigenvalues --- 0.10421 0.12548 0.13241 0.14130 0.15206 Eigenvalues --- 0.16384 0.16625 0.23535 0.24149 0.24479 Eigenvalues --- 0.24533 0.25073 0.25250 0.25402 0.25410 Eigenvalues --- 0.25432 0.25434 0.25455 0.25474 0.25713 Eigenvalues --- 0.26083 0.26912 0.27065 0.27233 0.27442 Eigenvalues --- 0.27485 0.31488 0.31873 0.34461 0.34588 Eigenvalues --- 0.34741 0.35065 0.37965 0.38239 0.41060 Eigenvalues --- 0.41558 0.47369 0.47732 0.76421 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D23 A39 1 -0.35537 -0.30748 -0.24279 0.22046 0.21447 D63 D25 D24 D65 D64 1 -0.19832 0.19637 0.19500 -0.18335 -0.16996 RFO step: Lambda0=2.858506467D-05 Lambda=-6.48994205D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08464938 RMS(Int)= 0.00413277 Iteration 2 RMS(Cart)= 0.00550173 RMS(Int)= 0.00069312 Iteration 3 RMS(Cart)= 0.00001623 RMS(Int)= 0.00069299 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82816 0.00002 0.00000 -0.00156 -0.00096 2.82719 R2 2.90658 -0.00028 0.00000 -0.00192 -0.00182 2.90477 R3 2.09967 0.00007 0.00000 -0.00115 -0.00115 2.09852 R4 2.09431 -0.00015 0.00000 0.00060 0.00060 2.09491 R5 2.65214 -0.00099 0.00000 0.00436 0.00475 2.65689 R6 2.05135 -0.00014 0.00000 0.00234 0.00234 2.05369 R7 2.82414 -0.00017 0.00000 0.00078 0.00043 2.82457 R8 2.63286 0.00208 0.00000 -0.00051 -0.00051 2.63235 R9 2.91062 -0.00003 0.00000 -0.00459 -0.00536 2.90526 R10 2.09533 0.00009 0.00000 0.00249 0.00249 2.09782 R11 2.09608 0.00000 0.00000 -0.00217 -0.00217 2.09391 R12 2.90338 -0.00026 0.00000 -0.00005 0.00003 2.90341 R13 2.08817 0.00002 0.00000 -0.00151 -0.00151 2.08666 R14 2.09119 0.00000 0.00000 0.00139 0.00139 2.09258 R15 2.08609 0.00003 0.00000 0.00127 0.00127 2.08736 R16 2.09280 0.00001 0.00000 -0.00104 -0.00104 2.09176 R17 2.80014 -0.00008 0.00000 0.00006 0.00008 2.80022 R18 2.95438 -0.00013 0.00000 -0.00184 -0.00184 2.95255 R19 2.08889 0.00000 0.00000 -0.00069 -0.00069 2.08820 R20 2.08605 0.00001 0.00000 0.00083 0.00083 2.08688 R21 2.71145 -0.00124 0.00000 0.00349 0.00350 2.71496 R22 2.82685 0.00028 0.00000 0.00309 0.00308 2.82994 R23 2.04128 -0.00010 0.00000 0.00056 0.00056 2.04184 R24 2.95852 0.00007 0.00000 -0.00104 -0.00106 2.95746 R25 2.08784 -0.00015 0.00000 -0.00376 -0.00376 2.08408 R26 2.08498 0.00001 0.00000 0.00115 0.00115 2.08613 R27 2.93004 -0.00004 0.00000 -0.00030 -0.00031 2.92973 R28 2.09044 -0.00002 0.00000 0.00010 0.00010 2.09055 R29 2.08484 -0.00002 0.00000 -0.00043 -0.00043 2.08441 R30 2.08936 0.00002 0.00000 -0.00029 -0.00029 2.08907 R31 2.08572 0.00001 0.00000 -0.00051 -0.00051 2.08521 A1 1.95033 -0.00005 0.00000 0.00775 0.00562 1.95596 A2 1.90467 0.00008 0.00000 0.00758 0.00815 1.91282 A3 1.92207 -0.00001 0.00000 -0.00853 -0.00783 1.91423 A4 1.91197 0.00017 0.00000 0.00288 0.00320 1.91517 A5 1.92528 -0.00014 0.00000 -0.00562 -0.00483 1.92044 A6 1.84654 -0.00004 0.00000 -0.00452 -0.00477 1.84177 A7 2.09424 0.00011 0.00000 0.01288 0.01097 2.10521 A8 2.01337 0.00032 0.00000 -0.01144 -0.01066 2.00271 A9 2.15690 -0.00041 0.00000 -0.00285 -0.00184 2.15506 A10 2.16230 0.00010 0.00000 -0.00122 -0.00435 2.15795 A11 1.88737 0.00057 0.00000 0.00209 0.00346 1.89083 A12 2.22614 -0.00068 0.00000 -0.00499 -0.00384 2.22230 A13 1.96108 -0.00003 0.00000 -0.01424 -0.01874 1.94234 A14 1.91348 -0.00016 0.00000 -0.00854 -0.00720 1.90628 A15 1.90499 0.00001 0.00000 0.01296 0.01440 1.91939 A16 1.91672 0.00021 0.00000 0.00101 0.00177 1.91849 A17 1.91635 -0.00002 0.00000 0.00903 0.01065 1.92700 A18 1.84775 -0.00002 0.00000 0.00077 0.00019 1.84794 A19 1.94760 -0.00008 0.00000 -0.01756 -0.02104 1.92656 A20 1.91479 0.00007 0.00000 0.00767 0.00929 1.92408 A21 1.91369 0.00000 0.00000 0.00054 0.00095 1.91464 A22 1.91887 0.00001 0.00000 0.01080 0.01186 1.93072 A23 1.91269 0.00001 0.00000 -0.00192 -0.00094 1.91175 A24 1.85387 -0.00001 0.00000 0.00146 0.00089 1.85476 A25 1.93058 0.00001 0.00000 -0.00230 -0.00430 1.92629 A26 1.92405 0.00003 0.00000 -0.00287 -0.00178 1.92227 A27 1.91214 -0.00004 0.00000 0.00284 0.00293 1.91507 A28 1.92834 -0.00003 0.00000 -0.00237 -0.00177 1.92657 A29 1.90845 0.00005 0.00000 0.00701 0.00758 1.91604 A30 1.85885 -0.00002 0.00000 -0.00213 -0.00243 1.85642 A31 1.83803 0.00018 0.00000 0.00188 0.00169 1.83972 A32 1.96404 0.00002 0.00000 0.00039 0.00048 1.96452 A33 1.94834 -0.00024 0.00000 -0.00495 -0.00494 1.94340 A34 1.91712 -0.00012 0.00000 0.00367 0.00365 1.92077 A35 1.93675 0.00016 0.00000 -0.00254 -0.00243 1.93432 A36 1.86092 0.00001 0.00000 0.00155 0.00153 1.86244 A37 2.34540 -0.00116 0.00000 -0.00260 -0.00268 2.34272 A38 1.86981 0.00122 0.00000 -0.00449 -0.00456 1.86525 A39 2.00710 -0.00007 0.00000 0.01463 0.01451 2.02161 A40 1.94407 0.00039 0.00000 0.00771 0.00725 1.95132 A41 2.11501 -0.00014 0.00000 -0.00885 -0.00879 2.10623 A42 2.04919 -0.00017 0.00000 -0.01332 -0.01326 2.03592 A43 1.85007 -0.00021 0.00000 0.00601 0.00563 1.85570 A44 1.97985 0.00007 0.00000 0.00510 0.00515 1.98501 A45 1.93816 0.00015 0.00000 -0.00732 -0.00716 1.93100 A46 1.90527 0.00004 0.00000 0.00153 0.00160 1.90687 A47 1.93427 -0.00001 0.00000 -0.00613 -0.00601 1.92825 A48 1.85723 -0.00005 0.00000 0.00055 0.00050 1.85774 A49 2.01887 -0.00003 0.00000 -0.00324 -0.00359 2.01529 A50 1.88234 -0.00007 0.00000 0.00156 0.00162 1.88396 A51 1.90371 0.00007 0.00000 -0.00038 -0.00023 1.90348 A52 1.89034 0.00013 0.00000 -0.00077 -0.00064 1.88970 A53 1.89785 -0.00009 0.00000 0.00276 0.00283 1.90068 A54 1.86483 0.00000 0.00000 0.00029 0.00024 1.86507 A55 2.00927 -0.00006 0.00000 -0.00883 -0.00895 2.00032 A56 1.89030 -0.00007 0.00000 0.00264 0.00263 1.89293 A57 1.90340 0.00010 0.00000 0.00181 0.00188 1.90528 A58 1.89626 0.00001 0.00000 0.00154 0.00154 1.89781 A59 1.89692 0.00004 0.00000 0.00211 0.00217 1.89909 A60 1.86224 -0.00002 0.00000 0.00143 0.00141 1.86365 D1 -0.14875 -0.00001 0.00000 0.09937 0.09951 -0.04924 D2 -3.09126 -0.00006 0.00000 0.10728 0.10778 -2.98347 D3 1.96848 0.00023 0.00000 0.11315 0.11290 2.08138 D4 -0.97403 0.00017 0.00000 0.12106 0.12117 -0.85286 D5 -2.29495 0.00022 0.00000 0.10727 0.10739 -2.18756 D6 1.04573 0.00017 0.00000 0.11518 0.11566 1.16139 D7 0.85480 -0.00004 0.00000 -0.07712 -0.07746 0.77734 D8 2.99274 -0.00006 0.00000 -0.08363 -0.08378 2.90895 D9 -1.25030 -0.00009 0.00000 -0.08621 -0.08605 -1.33635 D10 -1.25819 -0.00023 0.00000 -0.09370 -0.09374 -1.35193 D11 0.87974 -0.00025 0.00000 -0.10021 -0.10006 0.77968 D12 2.91989 -0.00027 0.00000 -0.10279 -0.10233 2.81757 D13 2.99918 -0.00020 0.00000 -0.08667 -0.08704 2.91213 D14 -1.14607 -0.00021 0.00000 -0.09318 -0.09337 -1.23944 D15 0.89408 -0.00024 0.00000 -0.09576 -0.09563 0.79845 D16 -0.39083 0.00013 0.00000 0.01502 0.01594 -0.37489 D17 2.62917 0.00008 0.00000 -0.01918 -0.01829 2.61088 D18 2.53456 0.00028 0.00000 0.00564 0.00607 2.54063 D19 -0.72862 0.00023 0.00000 -0.02856 -0.02816 -0.75678 D20 0.16881 -0.00017 0.00000 -0.15370 -0.15318 0.01563 D21 2.30534 -0.00003 0.00000 -0.16824 -0.16841 2.13693 D22 -1.96124 -0.00013 0.00000 -0.16479 -0.16415 -2.12539 D23 -2.82688 -0.00021 0.00000 -0.11324 -0.11276 -2.93964 D24 -0.69035 -0.00007 0.00000 -0.12778 -0.12798 -0.81833 D25 1.32626 -0.00018 0.00000 -0.12433 -0.12372 1.20254 D26 -3.13437 -0.00005 0.00000 -0.01354 -0.01323 3.13559 D27 -0.39443 0.00008 0.00000 0.01354 0.01364 -0.38079 D28 -0.12012 -0.00002 0.00000 -0.04899 -0.04909 -0.16921 D29 2.61982 0.00010 0.00000 -0.02190 -0.02222 2.59760 D30 0.55479 0.00009 0.00000 0.16376 0.16351 0.71831 D31 2.68586 0.00010 0.00000 0.17097 0.17071 2.85656 D32 -1.56768 0.00013 0.00000 0.17745 0.17774 -1.38994 D33 -1.57991 0.00016 0.00000 0.18375 0.18403 -1.39587 D34 0.55116 0.00017 0.00000 0.19097 0.19123 0.74238 D35 2.58080 0.00020 0.00000 0.19745 0.19826 2.77906 D36 2.67838 0.00008 0.00000 0.17703 0.17656 2.85494 D37 -1.47374 0.00009 0.00000 0.18425 0.18375 -1.28999 D38 0.55591 0.00011 0.00000 0.19073 0.19078 0.74669 D39 -1.07471 0.00006 0.00000 -0.06268 -0.06150 -1.13621 D40 3.07305 0.00004 0.00000 -0.05585 -0.05515 3.01790 D41 1.03259 0.00005 0.00000 -0.05607 -0.05568 0.97690 D42 3.07976 0.00002 0.00000 -0.06805 -0.06714 3.01262 D43 0.94433 -0.00001 0.00000 -0.06123 -0.06079 0.88354 D44 -1.09613 0.00000 0.00000 -0.06145 -0.06133 -1.15745 D45 1.04834 0.00002 0.00000 -0.07493 -0.07458 0.97377 D46 -1.08708 0.00000 0.00000 -0.06811 -0.06823 -1.15531 D47 -3.12755 0.00001 0.00000 -0.06833 -0.06876 3.08688 D48 2.03319 0.00036 0.00000 0.04002 0.04011 2.07330 D49 -0.68353 0.00004 0.00000 0.01488 0.01500 -0.66853 D50 -2.16184 0.00034 0.00000 0.04589 0.04590 -2.11594 D51 1.40463 0.00002 0.00000 0.02074 0.02078 1.42541 D52 -0.07011 0.00019 0.00000 0.04466 0.04471 -0.02540 D53 -2.78682 -0.00013 0.00000 0.01952 0.01959 -2.76723 D54 -0.37630 0.00004 0.00000 -0.01849 -0.01841 -0.39471 D55 1.74971 -0.00004 0.00000 -0.02051 -0.02050 1.72920 D56 -2.51321 -0.00005 0.00000 -0.01641 -0.01639 -2.52959 D57 -2.49531 -0.00002 0.00000 -0.02206 -0.02197 -2.51728 D58 -0.36930 -0.00011 0.00000 -0.02407 -0.02407 -0.39337 D59 1.65097 -0.00011 0.00000 -0.01997 -0.01995 1.63102 D60 1.73459 -0.00005 0.00000 -0.02470 -0.02464 1.70995 D61 -2.42258 -0.00014 0.00000 -0.02671 -0.02674 -2.44932 D62 -0.40231 -0.00014 0.00000 -0.02262 -0.02262 -0.42493 D63 -1.44246 0.00017 0.00000 -0.05323 -0.05331 -1.49577 D64 2.31740 0.00010 0.00000 -0.02642 -0.02642 2.29097 D65 1.38574 -0.00009 0.00000 -0.03560 -0.03564 1.35010 D66 -1.13759 -0.00016 0.00000 -0.00878 -0.00876 -1.14634 D67 -0.74835 0.00002 0.00000 0.04727 0.04729 -0.70106 D68 1.34205 -0.00003 0.00000 0.05610 0.05607 1.39812 D69 -2.85044 0.00007 0.00000 0.05506 0.05511 -2.79533 D70 1.80055 0.00009 0.00000 0.02293 0.02293 1.82348 D71 -2.39224 0.00004 0.00000 0.03175 0.03171 -2.36053 D72 -0.30154 0.00014 0.00000 0.03072 0.03074 -0.27080 D73 -0.27994 -0.00019 0.00000 -0.04573 -0.04578 -0.32572 D74 1.83883 -0.00010 0.00000 -0.04772 -0.04779 1.79104 D75 -2.42517 -0.00010 0.00000 -0.04674 -0.04675 -2.47193 D76 -2.41846 -0.00018 0.00000 -0.05628 -0.05627 -2.47473 D77 -0.29969 -0.00008 0.00000 -0.05827 -0.05828 -0.35797 D78 1.71949 -0.00009 0.00000 -0.05729 -0.05725 1.66225 D79 1.82469 -0.00013 0.00000 -0.05430 -0.05435 1.77034 D80 -2.33973 -0.00004 0.00000 -0.05629 -0.05636 -2.39608 D81 -0.32055 -0.00004 0.00000 -0.05531 -0.05532 -0.37587 D82 0.89072 -0.00015 0.00000 0.03566 0.03556 0.92627 D83 -1.23207 -0.00002 0.00000 0.03711 0.03709 -1.19498 D84 3.03109 -0.00003 0.00000 0.03345 0.03341 3.06451 D85 -1.22375 -0.00014 0.00000 0.03641 0.03636 -1.18739 D86 2.93665 -0.00001 0.00000 0.03787 0.03790 2.97455 D87 0.91663 -0.00002 0.00000 0.03420 0.03422 0.95085 D88 3.03904 -0.00016 0.00000 0.03502 0.03492 3.07396 D89 0.91626 -0.00003 0.00000 0.03647 0.03646 0.95271 D90 -1.10376 -0.00003 0.00000 0.03281 0.03278 -1.07099 Item Value Threshold Converged? Maximum Force 0.002075 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.364704 0.001800 NO RMS Displacement 0.084890 0.001200 NO Predicted change in Energy=-5.310783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079338 -0.023991 0.344039 2 6 0 -1.188230 0.709443 1.030120 3 6 0 -1.655416 1.935795 0.525596 4 6 0 -0.856046 2.817724 -0.378467 5 6 0 0.515397 2.198208 -0.693001 6 6 0 0.376573 0.688086 -0.939657 7 1 0 0.780686 -0.132708 1.038105 8 1 0 -1.440204 0.332546 2.017806 9 1 0 -1.420726 2.984176 -1.319636 10 1 0 0.967329 2.695465 -1.569229 11 1 0 1.335538 0.265526 -1.288842 12 1 0 -0.404253 -1.057716 0.109965 13 1 0 -0.357139 0.506492 -1.748325 14 1 0 1.207063 2.373017 0.153906 15 1 0 -0.731807 3.818102 0.081514 16 6 0 -4.038323 3.089806 0.601122 17 6 0 -3.006831 2.053608 0.842129 18 6 0 -3.497972 0.723729 1.075133 19 6 0 -3.917888 0.055002 -0.197305 20 6 0 -4.643619 1.148332 -1.050087 21 6 0 -5.135978 2.389839 -0.262800 22 1 0 -4.481047 3.473263 1.538162 23 1 0 -4.080668 0.497797 1.956545 24 1 0 -3.077852 -0.361114 -0.778219 25 1 0 -3.941956 1.490539 -1.833922 26 1 0 -5.962841 2.082759 0.403610 27 1 0 -3.616489 3.960982 0.069467 28 1 0 -5.555865 3.119790 -0.975859 29 1 0 -5.502827 0.689758 -1.567901 30 1 0 -4.600141 -0.787126 0.012492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496086 0.000000 3 C 2.521457 1.405968 0.000000 4 C 3.033255 2.557208 1.494698 0.000000 5 C 2.523357 2.843926 2.503251 1.537396 0.000000 6 C 1.537135 2.515768 2.798700 2.523815 1.536417 7 H 1.110490 2.141474 3.236659 3.659320 2.915523 8 H 2.186452 1.086768 2.200775 3.501353 3.827995 9 H 3.690014 3.278691 2.135196 1.110120 2.181510 10 H 3.485907 3.917567 3.441538 2.181183 1.104211 11 H 2.179907 3.456017 3.876569 3.485045 2.182411 12 H 1.108579 2.141064 3.270973 3.932139 3.477291 13 H 2.176367 2.907173 2.983144 2.732620 2.176449 14 H 2.727018 3.045105 2.919436 2.176604 1.107345 15 H 3.905933 3.282063 2.143208 1.108050 2.186195 16 C 5.043351 3.738074 2.648715 3.340735 4.817267 17 C 3.624186 2.269235 1.392981 2.588359 3.844948 18 C 3.575002 2.310224 2.272907 3.671177 4.626825 19 C 3.877339 3.063641 3.029645 4.127993 4.949046 20 C 4.914325 4.057043 3.468751 4.193286 5.276854 21 C 5.635995 4.481081 3.597504 4.302822 5.670964 22 H 5.747326 4.328909 3.372430 4.152569 5.618567 23 H 4.345467 3.044546 3.161851 4.607877 5.570934 24 H 3.219348 2.826102 2.999841 3.898876 4.412349 25 H 4.685844 4.049179 3.315697 3.660957 4.655157 26 H 6.249605 5.007537 4.311658 5.218350 6.571412 27 H 5.335433 4.170348 2.855739 3.021213 4.556447 28 H 6.451189 5.376798 4.343928 4.747253 6.147319 29 H 5.794755 5.036452 4.553889 5.247433 6.265771 30 H 4.596733 3.862178 4.043387 5.212104 5.964785 6 7 8 9 10 6 C 0.000000 7 H 2.179118 0.000000 8 H 3.489079 2.471564 0.000000 9 H 2.940526 4.485546 4.262632 0.000000 10 H 2.185159 3.851180 4.924065 2.418359 0.000000 11 H 1.104582 2.425105 4.317772 3.871562 2.473620 12 H 2.181565 1.766682 2.577960 4.406117 4.334432 13 H 1.106912 3.076916 3.922630 2.730184 2.564740 14 H 2.173611 2.691146 3.826966 3.074104 1.769361 15 H 3.473945 4.337234 4.049710 1.770103 2.621513 16 C 5.256764 5.813639 4.044712 3.248427 5.470145 17 C 4.060398 4.377633 2.607410 2.838118 4.692609 18 C 4.367236 4.363687 2.296968 3.893519 5.551514 19 C 4.403893 4.861900 3.335066 4.009426 5.720102 20 C 5.042454 5.951865 4.509915 3.718872 5.843446 21 C 5.808814 6.562203 4.805451 3.908099 6.249042 22 H 6.123175 6.398353 4.397827 4.215658 6.320257 23 H 5.318947 4.987368 2.646340 4.898034 6.537822 24 H 3.613853 4.270775 3.313730 3.772288 5.131458 25 H 4.482559 5.760800 4.736614 2.975238 5.061916 26 H 6.628548 7.126433 5.111078 4.940945 7.231512 27 H 5.260677 6.085368 4.658088 2.775812 5.029737 28 H 6.411576 7.401802 5.802536 4.151619 6.563856 29 H 5.912870 6.852025 5.430451 4.689300 6.773904 30 H 5.277359 5.516651 3.906424 5.109398 6.754776 11 12 13 14 15 11 H 0.000000 12 H 2.595093 0.000000 13 H 1.770408 2.429447 0.000000 14 H 2.557253 3.790541 3.090166 0.000000 15 H 4.332734 4.886891 3.802032 2.419241 0.000000 16 C 6.358215 5.536211 5.073906 5.312990 3.425413 17 C 5.156980 4.121870 4.015580 4.281656 2.977870 18 C 5.400106 3.698133 4.228940 5.070125 4.267797 19 C 5.369754 3.698403 3.910043 5.635749 4.938600 20 C 6.048691 4.917783 4.390148 6.097535 4.869339 21 C 6.888105 5.866328 5.347063 6.356737 4.642759 22 H 7.219016 6.260172 6.050565 5.956618 4.037020 23 H 6.318369 4.398352 5.252695 5.892883 5.074942 24 H 4.486806 2.902112 3.015978 5.167671 4.869180 25 H 5.445155 4.773640 3.718412 5.589510 4.403578 26 H 7.709285 6.391143 6.208006 7.180121 5.520768 27 H 6.326450 5.958811 5.085394 5.078919 2.888244 28 H 7.465669 6.720838 5.869649 6.897190 4.987706 29 H 6.857192 5.644852 5.152110 7.128857 5.938832 30 H 6.167157 4.205733 4.772524 6.612875 6.014722 16 17 18 19 20 16 C 0.000000 17 C 1.481812 0.000000 18 C 2.472850 1.436694 0.000000 19 C 3.140386 2.429994 1.497539 0.000000 20 C 2.619579 2.660654 2.451399 1.565022 0.000000 21 C 1.562422 2.422228 2.692406 2.634292 1.550347 22 H 1.105028 2.161757 2.956479 3.874726 3.482925 23 H 2.925317 2.194447 1.080494 2.204911 3.127291 24 H 3.838480 2.908857 2.188218 1.102848 2.191795 25 H 2.914855 2.890113 3.041007 2.177122 1.106270 26 H 2.181038 2.988503 2.893698 2.941892 2.174106 27 H 1.104331 2.146338 3.391934 3.926663 3.196778 28 H 2.188768 3.307477 3.765980 3.561185 2.173556 29 H 3.551009 3.728046 3.317564 2.189402 1.103023 30 H 3.961404 3.361056 2.150968 1.103931 2.208385 21 22 23 24 25 21 C 0.000000 22 H 2.201410 0.000000 23 H 3.101450 3.031295 0.000000 24 H 3.474087 4.694360 3.036824 0.000000 25 H 2.168606 3.948767 3.920767 2.299957 0.000000 26 H 1.105487 2.327322 2.909689 3.961363 3.072661 27 H 2.210823 1.772680 3.971168 4.437252 3.135586 28 H 1.103444 2.756897 4.201196 4.277417 2.448556 29 H 2.174429 4.294131 3.805405 2.758338 1.774354 30 H 3.233575 4.526893 2.387513 1.767504 3.005030 26 27 28 29 30 26 H 0.000000 27 H 3.024027 0.000000 28 H 1.773132 2.358281 0.000000 29 H 2.457421 4.115841 2.501675 0.000000 30 H 3.200963 4.849262 4.141767 2.343858 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327639 -1.265454 -0.313213 2 6 0 -1.101558 -0.746610 -0.995709 3 6 0 -0.517732 0.467565 -0.593623 4 6 0 -1.253118 1.532270 0.154531 5 6 0 -2.704944 1.113652 0.438339 6 6 0 -2.764333 -0.364518 0.853148 7 1 0 -3.154623 -1.353226 -1.049136 8 1 0 -0.842735 -1.259745 -1.918080 9 1 0 -0.725550 1.738935 1.109166 10 1 0 -3.141140 1.755785 1.223629 11 1 0 -3.785392 -0.632042 1.178678 12 1 0 -2.144085 -2.296205 0.051213 13 1 0 -2.104128 -0.535757 1.724962 14 1 0 -3.322179 1.269033 -0.467801 15 1 0 -1.229293 2.481444 -0.416673 16 6 0 1.988106 1.325061 -0.627802 17 6 0 0.853467 0.393121 -0.827429 18 6 0 1.191753 -1.002055 -0.883422 19 6 0 1.456096 -1.565373 0.478716 20 6 0 2.260671 -0.472467 1.258145 21 6 0 2.943017 0.606861 0.378923 22 1 0 2.525439 1.546237 -1.567718 23 1 0 1.790761 -1.391979 -1.693741 24 1 0 0.540817 -1.813797 1.041586 25 1 0 1.563292 0.034730 1.951143 26 1 0 3.762220 0.133353 -0.192741 27 1 0 1.646253 2.293577 -0.222018 28 1 0 3.408142 1.360274 1.037419 29 1 0 3.027784 -0.964503 1.879513 30 1 0 2.041691 -2.498430 0.406978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7304693 0.6659493 0.5965238 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 416.4675849814 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001838 -0.000640 -0.003275 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.906006607294E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 -0.000127824 -0.000276474 -0.000337946 2 6 -0.003624233 -0.000646068 0.001028112 3 6 -0.001270159 -0.000383067 -0.001404477 4 6 -0.000296082 0.000795811 0.000535925 5 6 0.000131818 0.000094055 -0.000453793 6 6 0.001820535 -0.000017388 -0.000485661 7 1 -0.000068573 -0.000000115 0.000101216 8 1 -0.000652412 0.001092646 -0.000229212 9 1 0.000090456 0.000142683 0.000131859 10 1 -0.000275926 -0.000207602 -0.000126775 11 1 -0.000009689 0.000072339 0.000042854 12 1 -0.000422700 -0.000262657 -0.000156982 13 1 0.000085627 0.000149313 -0.000061410 14 1 0.000105910 0.000170276 -0.000223128 15 1 0.000109632 -0.000219305 0.000152112 16 6 -0.000126635 -0.000691474 -0.000079256 17 6 0.002312010 -0.001119776 0.000501824 18 6 -0.000149165 0.001093884 -0.000264853 19 6 0.000794124 0.000744754 0.000421223 20 6 0.000171649 0.000248300 0.000135694 21 6 0.000409284 -0.000415987 0.000071211 22 1 -0.000109870 0.000187997 -0.000068488 23 1 0.000364200 -0.000245347 0.000587731 24 1 0.000678554 -0.000082707 -0.000041586 25 1 -0.000014436 -0.000069483 -0.000056802 26 1 -0.000001503 -0.000055134 0.000006545 27 1 0.000163222 0.000018791 0.000140501 28 1 -0.000154212 0.000060045 0.000088374 29 1 -0.000082822 0.000011136 -0.000013160 30 1 0.000149221 -0.000189446 0.000058349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003624233 RMS 0.000644413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005608125 RMS 0.000806742 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 14 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 --- -0.07601 0.00082 0.00117 0.00341 0.00376 Eigenvalues --- 0.00953 0.01161 0.01353 0.01937 0.02451 Eigenvalues --- 0.02664 0.03019 0.03051 0.03055 0.03140 Eigenvalues --- 0.03162 0.03259 0.03296 0.03351 0.03379 Eigenvalues --- 0.03420 0.03867 0.04033 0.04115 0.04545 Eigenvalues --- 0.04710 0.05786 0.05874 0.06516 0.06640 Eigenvalues --- 0.06819 0.06840 0.06874 0.07059 0.07373 Eigenvalues --- 0.07380 0.07465 0.07534 0.08388 0.08654 Eigenvalues --- 0.08885 0.09480 0.09566 0.09605 0.10122 Eigenvalues --- 0.10529 0.12639 0.13317 0.14171 0.15209 Eigenvalues --- 0.16379 0.16644 0.23582 0.24161 0.24482 Eigenvalues --- 0.24544 0.25077 0.25251 0.25402 0.25411 Eigenvalues --- 0.25432 0.25434 0.25455 0.25474 0.25720 Eigenvalues --- 0.26097 0.26932 0.27068 0.27231 0.27448 Eigenvalues --- 0.27493 0.31492 0.31885 0.34551 0.34627 Eigenvalues --- 0.34770 0.35085 0.38042 0.38430 0.41097 Eigenvalues --- 0.41551 0.47395 0.47720 0.76465 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D23 A39 1 -0.35598 -0.31181 -0.23738 0.22210 0.21601 D63 D25 D24 D65 D64 1 -0.20298 0.19597 0.19577 -0.18214 -0.17354 RFO step: Lambda0=3.221871259D-04 Lambda=-6.89832266D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01591805 RMS(Int)= 0.00013780 Iteration 2 RMS(Cart)= 0.00025519 RMS(Int)= 0.00004283 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82719 0.00101 0.00000 0.00175 0.00177 2.82897 R2 2.90477 0.00141 0.00000 0.00330 0.00328 2.90805 R3 2.09852 0.00001 0.00000 -0.00002 -0.00002 2.09850 R4 2.09491 0.00040 0.00000 0.00140 0.00140 2.09631 R5 2.65689 -0.00187 0.00000 -0.00551 -0.00547 2.65142 R6 2.05369 -0.00044 0.00000 -0.00172 -0.00172 2.05197 R7 2.82457 0.00017 0.00000 -0.00126 -0.00123 2.82334 R8 2.63235 -0.00398 0.00000 0.00272 0.00272 2.63507 R9 2.90526 0.00073 0.00000 0.00280 0.00278 2.90804 R10 2.09782 -0.00014 0.00000 -0.00106 -0.00106 2.09676 R11 2.09391 -0.00012 0.00000 0.00020 0.00020 2.09411 R12 2.90341 0.00042 0.00000 -0.00015 -0.00021 2.90320 R13 2.08666 -0.00011 0.00000 -0.00002 -0.00002 2.08663 R14 2.09258 -0.00008 0.00000 -0.00055 -0.00055 2.09202 R15 2.08736 -0.00005 0.00000 -0.00108 -0.00108 2.08628 R16 2.09176 -0.00004 0.00000 0.00071 0.00071 2.09247 R17 2.80022 -0.00070 0.00000 0.00039 0.00038 2.80060 R18 2.95255 -0.00001 0.00000 0.00214 0.00215 2.95470 R19 2.08820 0.00005 0.00000 -0.00012 -0.00012 2.08809 R20 2.08688 0.00001 0.00000 -0.00033 -0.00033 2.08655 R21 2.71496 -0.00177 0.00000 -0.00677 -0.00679 2.70817 R22 2.82994 -0.00138 0.00000 -0.00162 -0.00162 2.82832 R23 2.04184 0.00033 0.00000 0.00010 0.00010 2.04194 R24 2.95746 -0.00013 0.00000 0.00174 0.00176 2.95922 R25 2.08408 0.00057 0.00000 0.00253 0.00253 2.08661 R26 2.08613 0.00006 0.00000 -0.00058 -0.00058 2.08554 R27 2.92973 0.00007 0.00000 0.00043 0.00043 2.93017 R28 2.09055 0.00001 0.00000 -0.00012 -0.00012 2.09042 R29 2.08441 0.00007 0.00000 -0.00008 -0.00008 2.08433 R30 2.08907 0.00002 0.00000 0.00027 0.00027 2.08934 R31 2.08521 0.00004 0.00000 -0.00005 -0.00005 2.08515 A1 1.95596 0.00014 0.00000 0.00456 0.00454 1.96049 A2 1.91282 -0.00023 0.00000 -0.00414 -0.00415 1.90867 A3 1.91423 -0.00005 0.00000 -0.00169 -0.00166 1.91257 A4 1.91517 -0.00003 0.00000 -0.00129 -0.00126 1.91392 A5 1.92044 0.00007 0.00000 -0.00093 -0.00094 1.91950 A6 1.84177 0.00010 0.00000 0.00335 0.00334 1.84511 A7 2.10521 -0.00091 0.00000 -0.00302 -0.00300 2.10221 A8 2.00271 0.00161 0.00000 0.00984 0.00983 2.01254 A9 2.15506 -0.00073 0.00000 -0.00633 -0.00635 2.14871 A10 2.15795 0.00192 0.00000 0.00400 0.00386 2.16181 A11 1.89083 -0.00561 0.00000 -0.00553 -0.00571 1.88512 A12 2.22230 0.00368 0.00000 0.00625 0.00609 2.22840 A13 1.94234 -0.00068 0.00000 0.00383 0.00379 1.94613 A14 1.90628 0.00025 0.00000 0.00315 0.00315 1.90943 A15 1.91939 0.00018 0.00000 -0.00420 -0.00418 1.91522 A16 1.91849 0.00013 0.00000 -0.00009 -0.00008 1.91841 A17 1.92700 0.00021 0.00000 -0.00362 -0.00362 1.92337 A18 1.84794 -0.00006 0.00000 0.00082 0.00082 1.84876 A19 1.92656 -0.00014 0.00000 0.00626 0.00616 1.93272 A20 1.92408 0.00024 0.00000 -0.00221 -0.00217 1.92191 A21 1.91464 -0.00015 0.00000 -0.00145 -0.00142 1.91322 A22 1.93072 -0.00010 0.00000 -0.00389 -0.00385 1.92688 A23 1.91175 0.00016 0.00000 0.00035 0.00037 1.91211 A24 1.85476 -0.00001 0.00000 0.00069 0.00067 1.85544 A25 1.92629 0.00021 0.00000 0.00574 0.00565 1.93193 A26 1.92227 0.00021 0.00000 0.00089 0.00090 1.92317 A27 1.91507 -0.00021 0.00000 -0.00347 -0.00344 1.91163 A28 1.92657 0.00007 0.00000 0.00178 0.00181 1.92838 A29 1.91604 -0.00033 0.00000 -0.00638 -0.00636 1.90968 A30 1.85642 0.00004 0.00000 0.00113 0.00112 1.85754 A31 1.83972 -0.00095 0.00000 -0.00507 -0.00514 1.83458 A32 1.96452 0.00016 0.00000 0.00351 0.00355 1.96806 A33 1.94340 0.00041 0.00000 0.00170 0.00171 1.94511 A34 1.92077 0.00057 0.00000 -0.00116 -0.00118 1.91959 A35 1.93432 0.00005 0.00000 0.00254 0.00261 1.93694 A36 1.86244 -0.00021 0.00000 -0.00142 -0.00143 1.86102 A37 2.34272 0.00244 0.00000 -0.00061 -0.00063 2.34209 A38 1.86525 -0.00356 0.00000 0.00592 0.00587 1.87112 A39 2.02161 0.00123 0.00000 -0.01135 -0.01146 2.01015 A40 1.95132 -0.00052 0.00000 -0.00545 -0.00570 1.94562 A41 2.10623 0.00011 0.00000 0.00722 0.00724 2.11346 A42 2.03592 0.00079 0.00000 0.00952 0.00956 2.04549 A43 1.85570 -0.00026 0.00000 -0.00771 -0.00782 1.84788 A44 1.98501 0.00000 0.00000 -0.00058 -0.00058 1.98443 A45 1.93100 -0.00012 0.00000 0.00341 0.00347 1.93447 A46 1.90687 0.00021 0.00000 0.00063 0.00063 1.90750 A47 1.92825 0.00024 0.00000 0.00448 0.00453 1.93278 A48 1.85774 -0.00005 0.00000 0.00009 0.00007 1.85781 A49 2.01529 0.00022 0.00000 -0.00122 -0.00129 2.01399 A50 1.88396 -0.00002 0.00000 -0.00088 -0.00088 1.88307 A51 1.90348 -0.00011 0.00000 0.00138 0.00143 1.90491 A52 1.88970 -0.00021 0.00000 0.00044 0.00048 1.89018 A53 1.90068 0.00008 0.00000 0.00017 0.00018 1.90086 A54 1.86507 0.00002 0.00000 0.00018 0.00017 1.86524 A55 2.00032 -0.00046 0.00000 0.00180 0.00181 2.00212 A56 1.89293 0.00019 0.00000 -0.00150 -0.00152 1.89141 A57 1.90528 0.00008 0.00000 0.00034 0.00036 1.90564 A58 1.89781 0.00032 0.00000 -0.00081 -0.00082 1.89699 A59 1.89909 -0.00001 0.00000 0.00108 0.00109 1.90018 A60 1.86365 -0.00010 0.00000 -0.00113 -0.00113 1.86252 D1 -0.04924 0.00007 0.00000 0.00502 0.00499 -0.04424 D2 -2.98347 0.00035 0.00000 0.00325 0.00322 -2.98026 D3 2.08138 -0.00004 0.00000 0.00355 0.00353 2.08491 D4 -0.85286 0.00024 0.00000 0.00178 0.00175 -0.85111 D5 -2.18756 -0.00008 0.00000 0.00429 0.00428 -2.18329 D6 1.16139 0.00020 0.00000 0.00251 0.00250 1.16388 D7 0.77734 -0.00050 0.00000 -0.01162 -0.01165 0.76569 D8 2.90895 -0.00013 0.00000 -0.00495 -0.00497 2.90398 D9 -1.33635 -0.00008 0.00000 -0.00511 -0.00512 -1.34146 D10 -1.35193 -0.00028 0.00000 -0.00852 -0.00855 -1.36048 D11 0.77968 0.00009 0.00000 -0.00186 -0.00186 0.77782 D12 2.81757 0.00014 0.00000 -0.00202 -0.00201 2.81556 D13 2.91213 -0.00042 0.00000 -0.01130 -0.01133 2.90080 D14 -1.23944 -0.00005 0.00000 -0.00463 -0.00464 -1.24408 D15 0.79845 0.00000 0.00000 -0.00479 -0.00479 0.79366 D16 -0.37489 0.00021 0.00000 -0.00869 -0.00866 -0.38355 D17 2.61088 0.00045 0.00000 0.02189 0.02182 2.63270 D18 2.54063 0.00018 0.00000 -0.00475 -0.00473 2.53590 D19 -0.75678 0.00042 0.00000 0.02583 0.02575 -0.73103 D20 0.01563 -0.00014 0.00000 0.01859 0.01861 0.03423 D21 2.13693 -0.00025 0.00000 0.02308 0.02312 2.16005 D22 -2.12539 -0.00007 0.00000 0.02351 0.02354 -2.10184 D23 -2.93964 0.00045 0.00000 -0.01686 -0.01694 -2.95657 D24 -0.81833 0.00034 0.00000 -0.01237 -0.01243 -0.83076 D25 1.20254 0.00052 0.00000 -0.01194 -0.01200 1.19054 D26 3.13559 0.00085 0.00000 0.00889 0.00898 -3.13862 D27 -0.38079 0.00111 0.00000 -0.01350 -0.01355 -0.39434 D28 -0.16921 0.00085 0.00000 0.04059 0.04064 -0.12857 D29 2.59760 0.00112 0.00000 0.01820 0.01811 2.61571 D30 0.71831 -0.00002 0.00000 -0.02338 -0.02340 0.69491 D31 2.85656 -0.00008 0.00000 -0.02557 -0.02558 2.83098 D32 -1.38994 -0.00003 0.00000 -0.02688 -0.02688 -1.41682 D33 -1.39587 0.00002 0.00000 -0.02981 -0.02983 -1.42570 D34 0.74238 -0.00004 0.00000 -0.03200 -0.03201 0.71037 D35 2.77906 0.00001 0.00000 -0.03331 -0.03330 2.74576 D36 2.85494 -0.00011 0.00000 -0.02863 -0.02865 2.82629 D37 -1.28999 -0.00017 0.00000 -0.03082 -0.03083 -1.32082 D38 0.74669 -0.00012 0.00000 -0.03213 -0.03213 0.71456 D39 -1.13621 0.00060 0.00000 0.02379 0.02381 -1.11240 D40 3.01790 0.00015 0.00000 0.01762 0.01762 3.03552 D41 0.97690 0.00025 0.00000 0.01901 0.01900 0.99591 D42 3.01262 0.00046 0.00000 0.02497 0.02499 3.03761 D43 0.88354 0.00001 0.00000 0.01880 0.01881 0.90235 D44 -1.15745 0.00011 0.00000 0.02019 0.02019 -1.13727 D45 0.97377 0.00043 0.00000 0.02620 0.02621 0.99997 D46 -1.15531 -0.00002 0.00000 0.02003 0.02002 -1.13529 D47 3.08688 0.00008 0.00000 0.02143 0.02141 3.10828 D48 2.07330 -0.00076 0.00000 -0.03263 -0.03253 2.04077 D49 -0.66853 -0.00034 0.00000 -0.01165 -0.01158 -0.68011 D50 -2.11594 -0.00058 0.00000 -0.03531 -0.03528 -2.15122 D51 1.42541 -0.00016 0.00000 -0.01434 -0.01433 1.41108 D52 -0.02540 -0.00046 0.00000 -0.03351 -0.03346 -0.05886 D53 -2.76723 -0.00004 0.00000 -0.01254 -0.01251 -2.77974 D54 -0.39471 -0.00039 0.00000 0.00286 0.00289 -0.39182 D55 1.72920 -0.00014 0.00000 0.00192 0.00192 1.73112 D56 -2.52959 -0.00012 0.00000 -0.00007 -0.00007 -2.52967 D57 -2.51728 -0.00033 0.00000 0.00232 0.00236 -2.51493 D58 -0.39337 -0.00008 0.00000 0.00138 0.00138 -0.39198 D59 1.63102 -0.00005 0.00000 -0.00061 -0.00061 1.63041 D60 1.70995 -0.00045 0.00000 0.00323 0.00326 1.71321 D61 -2.44932 -0.00020 0.00000 0.00229 0.00228 -2.44704 D62 -0.42493 -0.00018 0.00000 0.00030 0.00029 -0.42464 D63 -1.49577 0.00041 0.00000 0.04796 0.04797 -1.44780 D64 2.29097 -0.00043 0.00000 0.02804 0.02806 2.31903 D65 1.35010 0.00116 0.00000 0.03211 0.03212 1.38222 D66 -1.14634 0.00032 0.00000 0.01219 0.01221 -1.13413 D67 -0.70106 -0.00029 0.00000 -0.02977 -0.02974 -0.73079 D68 1.39812 -0.00021 0.00000 -0.03458 -0.03458 1.36354 D69 -2.79533 -0.00036 0.00000 -0.03240 -0.03238 -2.82772 D70 1.82348 0.00027 0.00000 -0.01134 -0.01131 1.81217 D71 -2.36053 0.00035 0.00000 -0.01615 -0.01616 -2.37669 D72 -0.27080 0.00020 0.00000 -0.01397 -0.01396 -0.28476 D73 -0.32572 0.00032 0.00000 0.01761 0.01757 -0.30815 D74 1.79104 0.00019 0.00000 0.01670 0.01667 1.80771 D75 -2.47193 0.00014 0.00000 0.01717 0.01714 -2.45478 D76 -2.47473 0.00036 0.00000 0.02264 0.02263 -2.45210 D77 -0.35797 0.00023 0.00000 0.02173 0.02173 -0.33624 D78 1.66225 0.00018 0.00000 0.02220 0.02221 1.68445 D79 1.77034 0.00016 0.00000 0.01956 0.01953 1.78987 D80 -2.39608 0.00002 0.00000 0.01865 0.01863 -2.37745 D81 -0.37587 -0.00003 0.00000 0.01912 0.01911 -0.35676 D82 0.92627 0.00014 0.00000 -0.00507 -0.00512 0.92115 D83 -1.19498 -0.00003 0.00000 -0.00375 -0.00377 -1.19874 D84 3.06451 -0.00008 0.00000 -0.00255 -0.00256 3.06194 D85 -1.18739 0.00018 0.00000 -0.00344 -0.00347 -1.19086 D86 2.97455 0.00000 0.00000 -0.00212 -0.00212 2.97243 D87 0.95085 -0.00004 0.00000 -0.00092 -0.00092 0.94993 D88 3.07396 0.00022 0.00000 -0.00398 -0.00403 3.06993 D89 0.95271 0.00005 0.00000 -0.00267 -0.00267 0.95004 D90 -1.07099 0.00001 0.00000 -0.00147 -0.00147 -1.07246 Item Value Threshold Converged? Maximum Force 0.005608 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.073443 0.001800 NO RMS Displacement 0.016015 0.001200 NO Predicted change in Energy=-1.936713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090032 -0.028498 0.339980 2 6 0 -1.201655 0.706015 1.022524 3 6 0 -1.663323 1.929331 0.513634 4 6 0 -0.858904 2.815847 -0.380332 5 6 0 0.510723 2.194741 -0.706626 6 6 0 0.380005 0.682132 -0.941502 7 1 0 0.764036 -0.137834 1.041246 8 1 0 -1.465275 0.336539 2.008971 9 1 0 -1.422172 3.002757 -1.317838 10 1 0 0.948732 2.685557 -1.593476 11 1 0 1.341706 0.259247 -1.280823 12 1 0 -0.417744 -1.061294 0.102222 13 1 0 -0.347820 0.497532 -1.755311 14 1 0 1.211905 2.380659 0.129639 15 1 0 -0.725657 3.806967 0.097095 16 6 0 -4.042480 3.092016 0.611506 17 6 0 -3.009968 2.056521 0.852413 18 6 0 -3.514363 0.736003 1.088195 19 6 0 -3.898748 0.059849 -0.190524 20 6 0 -4.628685 1.148087 -1.047923 21 6 0 -5.130681 2.387115 -0.262367 22 1 0 -4.495116 3.469950 1.545979 23 1 0 -4.109016 0.513671 1.962577 24 1 0 -3.038988 -0.336268 -0.758975 25 1 0 -3.925504 1.493471 -1.828905 26 1 0 -5.960208 2.075258 0.398734 27 1 0 -3.621242 3.967975 0.087658 28 1 0 -5.550703 3.116182 -0.976208 29 1 0 -5.483350 0.684790 -1.568953 30 1 0 -4.566340 -0.797191 0.003851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497024 0.000000 3 C 2.517636 1.403071 0.000000 4 C 3.033202 2.556732 1.494047 0.000000 5 C 2.529641 2.852806 2.507180 1.538869 0.000000 6 C 1.538873 2.521829 2.801449 2.530326 1.536307 7 H 1.110478 2.139246 3.231659 3.657739 2.925770 8 H 2.193188 1.085856 2.193682 3.496201 3.838222 9 H 3.702899 3.286480 2.136513 1.109559 2.182327 10 H 3.490470 3.922526 3.440148 2.180881 1.104199 11 H 2.181668 3.460303 3.878074 3.491386 2.183203 12 H 1.109321 2.141227 3.265664 3.931883 3.481099 13 H 2.175639 2.913566 2.988094 2.743421 2.171947 14 H 2.746511 3.070334 2.935658 2.176628 1.107051 15 H 3.895357 3.270917 2.139683 1.108156 2.184920 16 C 5.043132 3.732589 2.649869 3.345918 4.824337 17 C 3.624350 2.263360 1.394418 2.592935 3.852917 18 C 3.587524 2.313835 2.276071 3.678830 4.642264 19 C 3.846499 3.027099 2.997986 4.107579 4.926211 20 C 4.889785 4.028239 3.441245 4.175925 5.255995 21 C 5.621935 4.462543 3.582501 4.294858 5.662139 22 H 5.753115 4.331307 3.385010 4.166601 5.635496 23 H 4.367951 3.061608 3.175680 4.620873 5.593981 24 H 3.162083 2.763311 2.940225 3.851229 4.359953 25 H 4.661684 4.021205 3.285563 3.640203 4.629406 26 H 6.236040 4.990768 4.300897 5.213321 6.565747 27 H 5.338999 4.167584 2.858491 3.029344 4.566003 28 H 6.437413 5.358923 4.328968 4.739013 6.136987 29 H 5.765474 5.004910 4.525335 5.228741 6.241192 30 H 4.554251 3.823406 4.015135 5.191024 5.935740 6 7 8 9 10 6 C 0.000000 7 H 2.179706 0.000000 8 H 3.497111 2.476156 0.000000 9 H 2.962224 4.495342 4.263594 0.000000 10 H 2.182253 3.866188 4.931829 2.407857 0.000000 11 H 1.104010 2.425568 4.325258 3.894514 2.477733 12 H 2.182957 1.769505 2.585914 4.420629 4.333767 13 H 1.107290 3.075816 3.929941 2.760755 2.548469 14 H 2.173568 2.715589 3.857150 3.069293 1.769562 15 H 3.473581 4.321119 4.030654 1.770288 2.630432 16 C 5.270460 5.806824 4.023375 3.255204 5.471687 17 C 4.074186 4.369664 2.584964 2.850692 4.695675 18 C 4.391888 4.366978 2.281702 3.912088 5.559797 19 C 4.388500 4.826789 3.291827 4.008113 5.688644 20 C 5.031443 5.924497 4.473295 3.714079 5.811112 21 C 5.808258 6.543888 4.774834 3.904623 6.230585 22 H 6.142174 6.397620 4.383213 4.226429 6.333003 23 H 5.349146 5.001994 2.650074 4.916890 6.553122 24 H 3.572110 4.212264 3.254346 3.751735 5.072448 25 H 4.470254 5.735043 4.703245 2.967458 5.023413 26 H 6.628373 7.108168 5.081381 4.939701 7.216288 27 H 5.278818 6.082571 4.639716 2.782620 5.035422 28 H 6.410858 7.384759 5.773078 4.144194 6.542867 29 H 5.896833 6.820534 5.391451 4.682863 6.736123 30 H 5.248660 5.470270 3.862960 5.106101 6.715431 11 12 13 14 15 11 H 0.000000 12 H 2.598519 0.000000 13 H 1.770993 2.425954 0.000000 14 H 2.550813 3.808353 3.087385 0.000000 15 H 4.331163 4.877992 3.811369 2.406151 0.000000 16 C 6.371417 5.536069 5.097419 5.324170 3.431776 17 C 5.168941 4.123491 4.039517 4.295542 2.975339 18 C 5.424108 3.713687 4.262557 5.095227 4.264972 19 C 5.356385 3.668794 3.905024 5.622049 4.918549 20 C 6.040682 4.892465 4.387417 6.084273 4.859458 21 C 6.888895 5.851173 5.354920 6.354692 4.642136 22 H 7.236568 6.264309 6.077322 5.980189 4.052365 23 H 6.347814 4.423451 5.288624 5.929377 5.076706 24 H 4.451678 2.852760 2.988359 5.122638 4.821904 25 H 5.437574 4.749785 3.714450 5.569199 4.393263 26 H 7.709523 6.375326 6.215145 7.183654 5.521804 27 H 6.344940 5.962898 5.114274 5.087303 2.900073 28 H 7.467273 6.705339 5.876591 6.891789 4.991015 29 H 6.844377 5.612664 5.142321 7.112499 5.929532 30 H 6.137708 4.158158 4.750460 6.595656 5.996484 16 17 18 19 20 16 C 0.000000 17 C 1.482015 0.000000 18 C 2.461084 1.433100 0.000000 19 C 3.139737 2.421641 1.496682 0.000000 20 C 2.622251 2.656458 2.444284 1.565951 0.000000 21 C 1.563560 2.418564 2.676317 2.634196 1.550577 22 H 1.104967 2.164366 2.940392 3.872968 3.483851 23 H 2.911646 2.195622 1.080550 2.210433 3.120200 24 H 3.826009 2.884935 2.188101 1.104189 2.194068 25 H 2.919698 2.888719 3.041754 2.177219 1.106204 26 H 2.180997 2.984977 2.872475 2.942569 2.173802 27 H 1.104157 2.147595 3.384988 3.927829 3.202539 28 H 2.190013 3.304855 3.751492 3.561941 2.174548 29 H 3.553202 3.723208 3.307562 2.191251 1.102982 30 H 3.971097 3.359468 2.152473 1.103621 2.212289 21 22 23 24 25 21 C 0.000000 22 H 2.201497 0.000000 23 H 3.082851 3.010350 0.000000 24 H 3.469671 4.681924 3.045358 0.000000 25 H 2.169122 3.952312 3.920334 2.297522 0.000000 26 H 1.105632 2.325475 2.882893 3.960968 3.072599 27 H 2.213604 1.771549 3.960488 4.425191 3.144671 28 H 1.103416 2.756963 4.181864 4.274963 2.449806 29 H 2.174731 4.293777 3.793386 2.770114 1.774380 30 H 3.244867 4.537811 2.400857 1.768378 3.002799 26 27 28 29 30 26 H 0.000000 27 H 3.024881 0.000000 28 H 1.772479 2.362240 0.000000 29 H 2.456132 4.122028 2.503508 0.000000 30 H 3.217105 4.858708 4.152587 2.347528 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319950 -1.265768 -0.318027 2 6 0 -1.086402 -0.749854 -0.991282 3 6 0 -0.508241 0.462038 -0.584275 4 6 0 -1.249199 1.533836 0.146757 5 6 0 -2.702579 1.118547 0.435446 6 6 0 -2.775084 -0.361498 0.840971 7 1 0 -3.136828 -1.355415 -1.064911 8 1 0 -0.811280 -1.259363 -1.909864 9 1 0 -0.725048 1.761263 1.097895 10 1 0 -3.129314 1.756515 1.229265 11 1 0 -3.800641 -0.627271 1.151514 12 1 0 -2.137981 -2.295137 0.053292 13 1 0 -2.126548 -0.534039 1.721721 14 1 0 -3.323201 1.286681 -0.465731 15 1 0 -1.229191 2.471661 -0.443239 16 6 0 1.998331 1.320420 -0.629883 17 6 0 0.861841 0.391357 -0.833837 18 6 0 1.211839 -0.997296 -0.887868 19 6 0 1.431005 -1.560808 0.481247 20 6 0 2.236944 -0.473010 1.268241 21 6 0 2.935574 0.599634 0.393233 22 1 0 2.550254 1.532165 -1.563423 23 1 0 1.826277 -1.387234 -1.686619 24 1 0 0.495824 -1.785492 1.023638 25 1 0 1.535958 0.040123 1.953078 26 1 0 3.758577 0.118752 -0.166981 27 1 0 1.658037 2.294263 -0.236192 28 1 0 3.398710 1.352607 1.053584 29 1 0 2.994291 -0.969173 1.898175 30 1 0 1.997638 -2.506497 0.430454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7318570 0.6677866 0.5984557 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 416.7297328304 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000715 0.002350 0.000842 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.904021205722E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 0.000135952 0.000098395 0.000121945 2 6 0.000887712 0.000855000 -0.000402355 3 6 0.000931446 -0.000561040 0.000402645 4 6 -0.000097322 -0.000068921 -0.000231919 5 6 -0.000139140 -0.000032349 0.000142267 6 6 -0.000247589 -0.000005138 0.000143704 7 1 0.000036267 -0.000234866 -0.000082783 8 1 -0.000172007 -0.000320382 -0.000165207 9 1 -0.000047119 0.000041856 0.000045117 10 1 -0.000145853 -0.000025436 -0.000098516 11 1 0.000111155 0.000091048 0.000197534 12 1 -0.000117234 0.000161029 -0.000064890 13 1 0.000190447 -0.000158425 -0.000141426 14 1 0.000112177 0.000056516 -0.000098870 15 1 0.000005486 -0.000032920 0.000074395 16 6 -0.000068677 0.000009549 -0.000266078 17 6 -0.000893136 -0.000418365 0.000691059 18 6 -0.000743622 0.000843103 -0.000163124 19 6 -0.000006324 -0.000212940 0.000045035 20 6 0.000025067 -0.000008734 -0.000035722 21 6 0.000055060 0.000128726 -0.000077811 22 1 0.000025730 0.000060937 -0.000014088 23 1 0.000231945 -0.000130632 0.000015323 24 1 -0.000067770 0.000031417 0.000052882 25 1 -0.000052605 -0.000056046 -0.000071366 26 1 0.000000976 -0.000040819 -0.000009168 27 1 0.000094019 -0.000090216 -0.000015557 28 1 -0.000005430 0.000017441 0.000032144 29 1 -0.000033423 -0.000003363 0.000078733 30 1 -0.000006187 0.000005577 -0.000103904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931446 RMS 0.000274097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001530360 RMS 0.000243175 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 15 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 --- -0.08501 0.00002 0.00164 0.00286 0.00385 Eigenvalues --- 0.00923 0.01146 0.01426 0.01945 0.02445 Eigenvalues --- 0.02651 0.03013 0.03051 0.03055 0.03139 Eigenvalues --- 0.03161 0.03250 0.03300 0.03343 0.03380 Eigenvalues --- 0.03417 0.03862 0.04032 0.04109 0.04539 Eigenvalues --- 0.04716 0.05832 0.05874 0.06559 0.06640 Eigenvalues --- 0.06833 0.06848 0.06875 0.07095 0.07372 Eigenvalues --- 0.07387 0.07473 0.07541 0.08396 0.08702 Eigenvalues --- 0.08913 0.09480 0.09570 0.09626 0.10119 Eigenvalues --- 0.10868 0.12639 0.13458 0.14210 0.15199 Eigenvalues --- 0.16409 0.16647 0.23669 0.24161 0.24481 Eigenvalues --- 0.24545 0.25081 0.25251 0.25402 0.25412 Eigenvalues --- 0.25432 0.25434 0.25455 0.25474 0.25733 Eigenvalues --- 0.26098 0.26958 0.27067 0.27284 0.27451 Eigenvalues --- 0.27493 0.31493 0.31881 0.34543 0.34622 Eigenvalues --- 0.34766 0.35086 0.38008 0.38420 0.41125 Eigenvalues --- 0.41638 0.47398 0.47725 0.76504 Eigenvectors required to have negative eigenvalues: A38 A11 D19 A39 D63 1 0.35959 0.30670 0.22893 -0.21855 0.20972 D65 D64 D67 D68 D66 1 0.19719 0.18175 -0.17763 -0.17396 0.16922 RFO step: Lambda0=3.762512906D-05 Lambda=-1.82660174D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08898686 RMS(Int)= 0.00331446 Iteration 2 RMS(Cart)= 0.00458440 RMS(Int)= 0.00042185 Iteration 3 RMS(Cart)= 0.00000940 RMS(Int)= 0.00042180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82897 0.00002 0.00000 -0.00560 -0.00525 2.82372 R2 2.90805 -0.00025 0.00000 -0.00357 -0.00329 2.90475 R3 2.09850 0.00000 0.00000 0.00058 0.00058 2.09908 R4 2.09631 -0.00010 0.00000 -0.00294 -0.00294 2.09338 R5 2.65142 -0.00023 0.00000 0.01030 0.01035 2.66177 R6 2.05197 0.00000 0.00000 -0.00054 -0.00054 2.05143 R7 2.82334 0.00002 0.00000 -0.00016 -0.00039 2.82295 R8 2.63507 0.00145 0.00000 -0.01036 -0.01036 2.62471 R9 2.90804 -0.00010 0.00000 0.00087 0.00056 2.90860 R10 2.09676 -0.00001 0.00000 -0.00236 -0.00236 2.09440 R11 2.09411 0.00000 0.00000 0.00262 0.00262 2.09674 R12 2.90320 -0.00017 0.00000 -0.00246 -0.00259 2.90061 R13 2.08663 0.00001 0.00000 0.00344 0.00344 2.09007 R14 2.09202 0.00001 0.00000 -0.00098 -0.00098 2.09105 R15 2.08628 0.00000 0.00000 0.00280 0.00280 2.08908 R16 2.09247 0.00001 0.00000 -0.00055 -0.00055 2.09192 R17 2.80060 0.00009 0.00000 0.00126 0.00137 2.80197 R18 2.95470 -0.00004 0.00000 -0.00451 -0.00448 2.95022 R19 2.08809 0.00000 0.00000 0.00154 0.00154 2.08963 R20 2.08655 -0.00003 0.00000 -0.00145 -0.00145 2.08510 R21 2.70817 -0.00024 0.00000 0.00434 0.00452 2.71269 R22 2.82832 0.00020 0.00000 0.00009 -0.00005 2.82827 R23 2.04194 -0.00009 0.00000 -0.00232 -0.00232 2.03962 R24 2.95922 -0.00002 0.00000 0.00105 0.00086 2.96008 R25 2.08661 -0.00009 0.00000 -0.00203 -0.00203 2.08459 R26 2.08554 -0.00002 0.00000 -0.00241 -0.00241 2.08314 R27 2.93017 -0.00005 0.00000 -0.00242 -0.00239 2.92778 R28 2.09042 0.00000 0.00000 -0.00098 -0.00098 2.08944 R29 2.08433 -0.00001 0.00000 0.00106 0.00106 2.08539 R30 2.08934 0.00001 0.00000 0.00196 0.00196 2.09130 R31 2.08515 -0.00001 0.00000 0.00027 0.00027 2.08542 A1 1.96049 -0.00002 0.00000 0.00580 0.00544 1.96594 A2 1.90867 0.00005 0.00000 0.00072 0.00073 1.90940 A3 1.91257 0.00001 0.00000 0.00303 0.00326 1.91583 A4 1.91392 0.00007 0.00000 -0.00027 -0.00026 1.91366 A5 1.91950 -0.00009 0.00000 -0.00624 -0.00607 1.91343 A6 1.84511 -0.00002 0.00000 -0.00359 -0.00365 1.84146 A7 2.10221 0.00027 0.00000 0.00368 0.00301 2.10523 A8 2.01254 -0.00028 0.00000 0.00448 0.00473 2.01728 A9 2.14871 0.00005 0.00000 -0.00621 -0.00588 2.14283 A10 2.16181 -0.00035 0.00000 -0.01442 -0.01554 2.14627 A11 1.88512 0.00153 0.00000 0.00453 0.00509 1.89021 A12 2.22840 -0.00119 0.00000 0.01064 0.01117 2.23956 A13 1.94613 0.00018 0.00000 0.02087 0.01912 1.96525 A14 1.90943 -0.00011 0.00000 0.00158 0.00185 1.91128 A15 1.91522 -0.00006 0.00000 -0.01220 -0.01139 1.90383 A16 1.91841 0.00007 0.00000 -0.00433 -0.00389 1.91452 A17 1.92337 -0.00011 0.00000 -0.00658 -0.00608 1.91729 A18 1.84876 0.00002 0.00000 -0.00053 -0.00079 1.84797 A19 1.93272 0.00006 0.00000 0.02391 0.02227 1.95500 A20 1.92191 -0.00001 0.00000 -0.01325 -0.01269 1.90922 A21 1.91322 -0.00003 0.00000 0.00359 0.00390 1.91712 A22 1.92688 -0.00003 0.00000 -0.01589 -0.01509 1.91179 A23 1.91211 -0.00001 0.00000 0.00198 0.00201 1.91412 A24 1.85544 0.00001 0.00000 -0.00133 -0.00158 1.85385 A25 1.93193 -0.00004 0.00000 0.02201 0.02088 1.95281 A26 1.92317 0.00003 0.00000 -0.01157 -0.01118 1.91199 A27 1.91163 0.00000 0.00000 0.00228 0.00254 1.91417 A28 1.92838 0.00000 0.00000 -0.01194 -0.01143 1.91694 A29 1.90968 0.00004 0.00000 -0.00155 -0.00147 1.90821 A30 1.85754 -0.00002 0.00000 -0.00006 -0.00026 1.85727 A31 1.83458 0.00021 0.00000 0.01733 0.01608 1.85066 A32 1.96806 -0.00001 0.00000 -0.00908 -0.00869 1.95937 A33 1.94511 -0.00017 0.00000 -0.00303 -0.00271 1.94240 A34 1.91959 -0.00012 0.00000 -0.00703 -0.00662 1.91297 A35 1.93694 0.00006 0.00000 0.00074 0.00106 1.93799 A36 1.86102 0.00003 0.00000 0.00084 0.00063 1.86165 A37 2.34209 -0.00112 0.00000 0.00920 0.00895 2.35104 A38 1.87112 0.00137 0.00000 0.00020 0.00010 1.87121 A39 2.01015 -0.00031 0.00000 0.00877 0.00762 2.01777 A40 1.94562 0.00025 0.00000 0.00007 -0.00123 1.94439 A41 2.11346 -0.00005 0.00000 -0.00904 -0.00871 2.10475 A42 2.04549 -0.00008 0.00000 -0.00943 -0.00936 2.03613 A43 1.84788 0.00001 0.00000 0.00696 0.00504 1.85292 A44 1.98443 -0.00003 0.00000 -0.00748 -0.00699 1.97744 A45 1.93447 0.00008 0.00000 0.01109 0.01162 1.94609 A46 1.90750 -0.00001 0.00000 -0.01268 -0.01219 1.89531 A47 1.93278 -0.00004 0.00000 0.00551 0.00600 1.93878 A48 1.85781 -0.00001 0.00000 -0.00344 -0.00367 1.85414 A49 2.01399 -0.00013 0.00000 0.00760 0.00606 2.02005 A50 1.88307 0.00000 0.00000 -0.00143 -0.00121 1.88187 A51 1.90491 0.00008 0.00000 -0.00158 -0.00091 1.90399 A52 1.89018 0.00010 0.00000 0.00355 0.00403 1.89421 A53 1.90086 -0.00001 0.00000 -0.00754 -0.00712 1.89374 A54 1.86524 -0.00002 0.00000 -0.00103 -0.00125 1.86399 A55 2.00212 0.00009 0.00000 0.01207 0.01094 2.01307 A56 1.89141 -0.00007 0.00000 -0.00546 -0.00531 1.88610 A57 1.90564 0.00001 0.00000 0.00045 0.00095 1.90659 A58 1.89699 -0.00007 0.00000 -0.00629 -0.00593 1.89106 A59 1.90018 0.00001 0.00000 -0.00074 -0.00045 1.89973 A60 1.86252 0.00002 0.00000 -0.00091 -0.00108 1.86144 D1 -0.04424 -0.00001 0.00000 0.02750 0.02765 -0.01660 D2 -2.98026 -0.00018 0.00000 0.01825 0.01847 -2.96179 D3 2.08491 0.00009 0.00000 0.03157 0.03150 2.11641 D4 -0.85111 -0.00007 0.00000 0.02231 0.02233 -0.82878 D5 -2.18329 0.00011 0.00000 0.02935 0.02935 -2.15394 D6 1.16388 -0.00006 0.00000 0.02010 0.02018 1.18406 D7 0.76569 -0.00003 0.00000 -0.03167 -0.03192 0.73377 D8 2.90398 -0.00005 0.00000 -0.03978 -0.04005 2.86394 D9 -1.34146 -0.00006 0.00000 -0.04526 -0.04536 -1.38683 D10 -1.36048 -0.00013 0.00000 -0.03633 -0.03636 -1.39684 D11 0.77782 -0.00015 0.00000 -0.04444 -0.04449 0.73333 D12 2.81556 -0.00015 0.00000 -0.04991 -0.04980 2.76575 D13 2.90080 -0.00010 0.00000 -0.02825 -0.02835 2.87245 D14 -1.24408 -0.00011 0.00000 -0.03636 -0.03648 -1.28057 D15 0.79366 -0.00012 0.00000 -0.04184 -0.04180 0.75186 D16 -0.38355 0.00010 0.00000 -0.06172 -0.06132 -0.44487 D17 2.63270 -0.00001 0.00000 -0.05470 -0.05447 2.57823 D18 2.53590 0.00024 0.00000 -0.05030 -0.05009 2.48582 D19 -0.73103 0.00013 0.00000 -0.04328 -0.04324 -0.77427 D20 0.03423 -0.00007 0.00000 0.09740 0.09727 0.13151 D21 2.16005 0.00006 0.00000 0.10677 0.10644 2.26649 D22 -2.10184 -0.00001 0.00000 0.10014 0.10014 -2.00170 D23 -2.95657 -0.00015 0.00000 0.08997 0.09003 -2.86654 D24 -0.83076 -0.00002 0.00000 0.09934 0.09920 -0.73156 D25 1.19054 -0.00009 0.00000 0.09271 0.09290 1.28343 D26 -3.13862 0.00010 0.00000 -0.03352 -0.03325 3.11132 D27 -0.39434 0.00000 0.00000 0.02575 0.02568 -0.36866 D28 -0.12857 0.00007 0.00000 -0.02853 -0.02845 -0.15702 D29 2.61571 -0.00003 0.00000 0.03075 0.03048 2.64619 D30 0.69491 -0.00001 0.00000 -0.10070 -0.10116 0.59374 D31 2.83098 -0.00002 0.00000 -0.11368 -0.11407 2.71691 D32 -1.41682 -0.00002 0.00000 -0.12090 -0.12108 -1.53790 D33 -1.42570 -0.00004 0.00000 -0.11364 -0.11371 -1.53941 D34 0.71037 -0.00004 0.00000 -0.12663 -0.12662 0.58375 D35 2.74576 -0.00004 0.00000 -0.13385 -0.13362 2.61213 D36 2.82629 -0.00004 0.00000 -0.10658 -0.10695 2.71934 D37 -1.32082 -0.00005 0.00000 -0.11956 -0.11986 -1.44068 D38 0.71456 -0.00005 0.00000 -0.12678 -0.12686 0.58770 D39 -1.11240 0.00009 0.00000 0.07456 0.07457 -1.03783 D40 3.03552 0.00009 0.00000 0.08240 0.08250 3.11802 D41 0.99591 0.00009 0.00000 0.09038 0.09029 1.08620 D42 3.03761 0.00008 0.00000 0.08596 0.08605 3.12366 D43 0.90235 0.00008 0.00000 0.09380 0.09399 0.99633 D44 -1.13727 0.00008 0.00000 0.10177 0.10177 -1.03549 D45 0.99997 0.00009 0.00000 0.09570 0.09554 1.09552 D46 -1.13529 0.00009 0.00000 0.10354 0.10348 -1.03181 D47 3.10828 0.00009 0.00000 0.11151 0.11126 -3.06364 D48 2.04077 0.00020 0.00000 0.14593 0.14593 2.18670 D49 -0.68011 0.00006 0.00000 0.08454 0.08455 -0.59557 D50 -2.15122 0.00019 0.00000 0.14343 0.14325 -2.00797 D51 1.41108 0.00004 0.00000 0.08204 0.08187 1.49295 D52 -0.05886 0.00010 0.00000 0.13606 0.13620 0.07734 D53 -2.77974 -0.00005 0.00000 0.07467 0.07482 -2.70492 D54 -0.39182 0.00008 0.00000 -0.04702 -0.04695 -0.43877 D55 1.73112 0.00001 0.00000 -0.05108 -0.05124 1.67989 D56 -2.52967 0.00000 0.00000 -0.05491 -0.05491 -2.58457 D57 -2.51493 0.00004 0.00000 -0.04267 -0.04246 -2.55739 D58 -0.39198 -0.00003 0.00000 -0.04673 -0.04675 -0.43874 D59 1.63041 -0.00005 0.00000 -0.05056 -0.05042 1.57999 D60 1.71321 0.00004 0.00000 -0.03977 -0.03977 1.67344 D61 -2.44704 -0.00004 0.00000 -0.04383 -0.04406 -2.49110 D62 -0.42464 -0.00005 0.00000 -0.04766 -0.04773 -0.47237 D63 -1.44780 0.00022 0.00000 -0.07698 -0.07750 -1.52530 D64 2.31903 0.00007 0.00000 -0.04547 -0.04549 2.27354 D65 1.38222 -0.00016 0.00000 -0.02993 -0.03065 1.35157 D66 -1.13413 -0.00031 0.00000 0.00157 0.00135 -1.13278 D67 -0.73079 -0.00004 0.00000 -0.08085 -0.08052 -0.81132 D68 1.36354 -0.00007 0.00000 -0.09623 -0.09625 1.26729 D69 -2.82772 -0.00005 0.00000 -0.09780 -0.09745 -2.92517 D70 1.81217 0.00010 0.00000 -0.11104 -0.11105 1.70111 D71 -2.37669 0.00008 0.00000 -0.12641 -0.12678 -2.50347 D72 -0.28476 0.00010 0.00000 -0.12798 -0.12798 -0.41274 D73 -0.30815 -0.00008 0.00000 0.10948 0.10942 -0.19872 D74 1.80771 -0.00003 0.00000 0.11804 0.11780 1.92551 D75 -2.45478 -0.00002 0.00000 0.11521 0.11519 -2.33959 D76 -2.45210 -0.00004 0.00000 0.12144 0.12163 -2.33047 D77 -0.33624 0.00001 0.00000 0.13000 0.13000 -0.20624 D78 1.68445 0.00002 0.00000 0.12717 0.12739 1.81185 D79 1.78987 0.00000 0.00000 0.13005 0.12995 1.91982 D80 -2.37745 0.00005 0.00000 0.13861 0.13832 -2.23913 D81 -0.35676 0.00006 0.00000 0.13578 0.13571 -0.22105 D82 0.92115 -0.00011 0.00000 -0.05534 -0.05581 0.86534 D83 -1.19874 -0.00003 0.00000 -0.05176 -0.05189 -1.25063 D84 3.06194 -0.00002 0.00000 -0.04686 -0.04716 3.01479 D85 -1.19086 -0.00009 0.00000 -0.06126 -0.06142 -1.25228 D86 2.97243 -0.00002 0.00000 -0.05768 -0.05750 2.91493 D87 0.94993 -0.00001 0.00000 -0.05278 -0.05277 0.89716 D88 3.06993 -0.00011 0.00000 -0.05793 -0.05831 3.01163 D89 0.95004 -0.00004 0.00000 -0.05436 -0.05439 0.89565 D90 -1.07246 -0.00003 0.00000 -0.04946 -0.04966 -1.12212 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.485125 0.001800 NO RMS Displacement 0.088196 0.001200 NO Predicted change in Energy=-1.254684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083154 -0.030837 0.366439 2 6 0 -1.188270 0.717603 1.038250 3 6 0 -1.644458 1.944123 0.517151 4 6 0 -0.790916 2.839394 -0.320412 5 6 0 0.553848 2.192133 -0.696838 6 6 0 0.425762 0.676109 -0.900052 7 1 0 0.756632 -0.168322 1.080372 8 1 0 -1.465830 0.358447 2.024371 9 1 0 -1.340855 3.120229 -1.240766 10 1 0 0.939239 2.658190 -1.622871 11 1 0 1.404375 0.252824 -1.192051 12 1 0 -0.424557 -1.053092 0.110343 13 1 0 -0.265144 0.476247 -1.741565 14 1 0 1.304105 2.400485 0.089369 15 1 0 -0.612446 3.787376 0.227830 16 6 0 -4.033832 3.091041 0.540949 17 6 0 -3.002170 2.055145 0.788144 18 6 0 -3.498432 0.728692 1.022430 19 6 0 -3.910931 0.066315 -0.254709 20 6 0 -4.767070 1.120157 -1.035782 21 6 0 -5.186964 2.375672 -0.230958 22 1 0 -4.427666 3.522523 1.479820 23 1 0 -4.095034 0.511596 1.895282 24 1 0 -3.057594 -0.231855 -0.886989 25 1 0 -4.182222 1.446170 -1.915672 26 1 0 -5.958085 2.076409 0.504251 27 1 0 -3.625448 3.931060 -0.046468 28 1 0 -5.666330 3.095010 -0.916964 29 1 0 -5.677783 0.630771 -1.421666 30 1 0 -4.489640 -0.852485 -0.064780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494247 0.000000 3 C 2.522073 1.408547 0.000000 4 C 3.034950 2.550658 1.493839 0.000000 5 C 2.545176 2.867010 2.523455 1.539167 0.000000 6 C 1.537130 2.522665 2.811074 2.548743 1.534936 7 H 1.110785 2.137588 3.247288 3.661074 2.961646 8 H 2.193644 1.085572 2.194992 3.479744 3.853113 9 H 3.754215 3.315088 2.136743 1.108310 2.178788 10 H 3.497643 3.920936 3.430026 2.173171 1.106017 11 H 2.173039 3.451387 3.882944 3.502771 2.174753 12 H 1.107767 2.140007 3.261434 3.933348 3.484294 13 H 2.175761 2.939011 3.026378 2.807237 2.169439 14 H 2.812931 3.153474 3.014181 2.179375 1.106534 15 H 3.857216 3.226742 2.132214 1.109545 2.181755 16 C 5.038296 3.738681 2.650489 3.364784 4.836006 17 C 3.612452 2.267554 1.388937 2.594916 3.856060 18 C 3.559681 2.310242 2.273719 3.686316 4.638805 19 C 3.879064 3.083634 3.042832 4.174778 4.964758 20 C 5.022955 4.155895 3.583466 4.390596 5.438399 21 C 5.674244 4.511057 3.646265 4.421343 5.762608 22 H 5.721955 4.307696 3.341305 4.115027 5.596719 23 H 4.327445 3.037469 3.155424 4.609245 5.581702 24 H 3.234004 2.846469 2.950160 3.858939 4.353664 25 H 4.918530 4.268514 3.550610 3.998360 4.946956 26 H 6.242939 4.988250 4.315674 5.287897 6.622785 27 H 5.330568 4.176452 2.861800 3.049811 4.573113 28 H 6.526093 5.433962 4.422293 4.918421 6.289217 29 H 5.910576 5.120004 4.663862 5.474691 6.465017 30 H 4.503129 3.818493 4.031714 5.232196 5.925028 6 7 8 9 10 6 C 0.000000 7 H 2.178215 0.000000 8 H 3.497324 2.471428 0.000000 9 H 3.034920 4.538910 4.278338 0.000000 10 H 2.171352 3.915360 4.937160 2.357607 0.000000 11 H 1.105494 2.400176 4.312146 3.969971 2.487518 12 H 2.175794 1.766064 2.596189 4.481262 4.317127 13 H 1.106997 3.069663 3.954465 2.898032 2.495095 14 H 2.173456 2.807238 3.947998 3.046818 1.769550 15 H 3.468425 4.271856 3.964010 1.769870 2.666061 16 C 5.272225 5.819190 4.032647 3.229161 5.440671 17 C 4.062322 4.376962 2.601419 2.830344 4.659545 18 C 4.370126 4.348972 2.296179 3.936577 5.514843 19 C 4.426649 4.860416 3.355304 4.111446 5.666906 20 C 5.213550 6.053889 4.565405 3.972563 5.939038 21 C 5.902448 6.596804 4.796096 4.045570 6.288688 22 H 6.109143 6.376428 4.368110 4.134227 6.259188 23 H 5.317759 4.966390 2.636822 4.921917 6.506087 24 H 3.599770 4.292187 3.370190 3.782700 4.986838 25 H 4.781003 5.997928 4.907735 3.366205 5.271061 26 H 6.684790 7.103391 5.044057 5.045142 7.241284 27 H 5.266461 6.105516 4.660030 2.702436 4.994157 28 H 6.554765 7.476171 5.812437 4.337651 6.657526 29 H 6.125961 6.949851 5.448841 5.003905 6.923574 30 H 5.214926 5.413208 3.869668 5.203868 6.650203 11 12 13 14 15 11 H 0.000000 12 H 2.597429 0.000000 13 H 1.771773 2.407043 0.000000 14 H 2.502906 3.862111 3.085053 0.000000 15 H 4.310068 4.845538 3.868166 2.369769 0.000000 16 C 6.374391 5.512362 5.123478 5.401329 3.505539 17 C 5.156275 4.094465 4.047673 4.376248 3.004224 18 C 5.400731 3.668156 4.261167 5.170092 4.279702 19 C 5.400544 3.679829 3.958604 5.723926 4.995912 20 C 6.234053 4.989392 4.602182 6.305899 5.096241 21 C 6.991133 5.878217 5.487627 6.499015 4.809325 22 H 7.200176 6.231902 6.081423 6.003792 4.024119 23 H 6.312059 4.371117 5.281663 5.998327 5.063551 24 H 4.498572 2.932914 3.004910 5.187187 4.834852 25 H 5.758278 4.946827 4.039129 5.918673 4.776939 26 H 7.772305 6.369371 6.325645 7.281247 5.619580 27 H 6.335684 5.925543 5.108886 5.163487 3.028872 28 H 7.625520 6.763009 6.058935 7.076866 5.227970 29 H 7.095951 5.725280 5.424285 7.359474 6.192142 30 H 6.101791 4.073796 4.735345 6.646281 6.053640 16 17 18 19 20 16 C 0.000000 17 C 1.482738 0.000000 18 C 2.469650 1.435493 0.000000 19 C 3.130039 2.422567 1.496658 0.000000 20 C 2.628328 2.704770 2.449270 1.566407 0.000000 21 C 1.561188 2.432001 2.671079 2.638551 1.549313 22 H 1.105785 2.159549 2.979626 3.901407 3.494969 23 H 2.914018 2.191495 1.079322 2.203323 3.068080 24 H 3.746157 2.835403 2.182400 1.103117 2.184578 25 H 2.960170 3.012307 3.100772 2.176326 1.105685 26 H 2.175679 2.969593 2.852147 2.967716 2.169018 27 H 1.103389 2.145719 3.378436 3.880865 3.191116 28 H 2.188739 3.329634 3.749732 3.562723 2.173208 29 H 3.550685 3.751133 3.276090 2.191384 1.103541 30 H 4.015728 3.375552 2.159778 1.102348 2.216106 21 22 23 24 25 21 C 0.000000 22 H 2.195123 0.000000 23 H 3.031169 3.057603 0.000000 24 H 3.429838 4.644808 3.061051 0.000000 25 H 2.170655 3.987587 3.924844 2.266880 0.000000 26 H 1.106670 2.320595 2.802600 3.959354 3.067071 27 H 2.211696 1.772008 3.960257 4.284716 3.158892 28 H 1.103559 2.731598 4.129374 4.227816 2.432831 29 H 2.168725 4.282948 3.677151 2.809874 1.773590 30 H 3.306792 4.640078 2.420387 1.764076 2.967174 26 27 28 29 30 26 H 0.000000 27 H 3.030548 0.000000 28 H 1.772716 2.371063 0.000000 29 H 2.424375 4.122518 2.515418 0.000000 30 H 3.325440 4.861014 4.206368 2.335138 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317389 -1.283395 -0.345607 2 6 0 -1.107243 -0.717939 -1.015367 3 6 0 -0.539236 0.491197 -0.568867 4 6 0 -1.322313 1.540586 0.150251 5 6 0 -2.746239 1.076612 0.505495 6 6 0 -2.798027 -0.422020 0.833286 7 1 0 -3.135639 -1.388314 -1.089450 8 1 0 -0.829370 -1.186276 -1.954469 9 1 0 -0.784643 1.836176 1.073229 10 1 0 -3.116564 1.657502 1.370770 11 1 0 -3.829671 -0.710861 1.106050 12 1 0 -2.104276 -2.311598 0.007280 13 1 0 -2.170956 -0.624471 1.722801 14 1 0 -3.433668 1.298530 -0.332724 15 1 0 -1.369381 2.453122 -0.479156 16 6 0 1.962548 1.366435 -0.557650 17 6 0 0.832797 0.431394 -0.776453 18 6 0 1.186707 -0.955941 -0.879846 19 6 0 1.466643 -1.549947 0.465062 20 6 0 2.401075 -0.533454 1.204798 21 6 0 2.993639 0.597424 0.327100 22 1 0 2.442549 1.672646 -1.505592 23 1 0 1.792354 -1.308650 -1.700653 24 1 0 0.558696 -1.699960 1.073333 25 1 0 1.819018 -0.073537 2.024691 26 1 0 3.757364 0.155926 -0.341125 27 1 0 1.626012 2.291932 -0.059991 28 1 0 3.520600 1.315435 0.978726 29 1 0 3.233562 -1.084631 1.674873 30 1 0 1.946238 -2.538690 0.378192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7467741 0.6516787 0.5817207 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 415.1166587632 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.015600 -0.006951 -0.005157 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.909644797341E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 0.001159486 0.001302254 0.000833499 2 6 -0.007838594 -0.002195892 -0.000349240 3 6 0.001764955 0.000405854 -0.001463431 4 6 -0.000861206 0.000961377 0.000180300 5 6 -0.000225624 0.000256210 0.000247100 6 6 0.000345123 -0.000131890 -0.000789127 7 1 0.000108452 0.000024721 0.000046071 8 1 0.000298791 0.000095774 0.000247200 9 1 -0.000482918 -0.000013452 -0.000371421 10 1 0.000439430 0.000286543 0.000322775 11 1 -0.000054149 -0.000036361 -0.000498410 12 1 -0.000857256 -0.000812083 0.000067651 13 1 -0.000363647 -0.000070713 0.000148124 14 1 -0.000427346 -0.000294957 0.000405680 15 1 0.000074728 0.000087996 -0.000346569 16 6 -0.000948744 -0.001385468 0.000681975 17 6 0.002701944 0.003202496 -0.000683380 18 6 0.001717029 -0.002186440 -0.001226912 19 6 0.001160381 0.000403042 0.000424200 20 6 0.000774134 0.000277630 0.000412568 21 6 0.000026995 -0.000059363 0.000553505 22 1 0.000096350 0.000540496 -0.000056519 23 1 0.000056063 -0.000699791 0.001244623 24 1 0.001423263 -0.000568066 0.000122045 25 1 0.000000239 0.000194503 0.000059655 26 1 -0.000186250 0.000152367 -0.000110595 27 1 0.000390679 0.000102522 -0.000357359 28 1 0.000096199 0.000115603 0.000004622 29 1 0.000168556 -0.000205631 -0.000065659 30 1 -0.000557062 0.000250720 0.000317031 ------------------------------------------------------------------- Cartesian Forces: Max 0.007838594 RMS 0.001157364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008986652 RMS 0.001347507 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 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 --- -0.08738 0.00093 0.00163 0.00313 0.00425 Eigenvalues --- 0.00926 0.01151 0.01442 0.01952 0.02444 Eigenvalues --- 0.02654 0.03012 0.03051 0.03055 0.03139 Eigenvalues --- 0.03162 0.03254 0.03304 0.03344 0.03380 Eigenvalues --- 0.03418 0.03866 0.04031 0.04109 0.04538 Eigenvalues --- 0.04713 0.05852 0.05873 0.06573 0.06639 Eigenvalues --- 0.06833 0.06852 0.06876 0.07113 0.07373 Eigenvalues --- 0.07390 0.07477 0.07546 0.08379 0.08727 Eigenvalues --- 0.08916 0.09473 0.09573 0.09625 0.10152 Eigenvalues --- 0.10996 0.12702 0.13497 0.14297 0.15272 Eigenvalues --- 0.16414 0.16689 0.23698 0.24163 0.24482 Eigenvalues --- 0.24543 0.25086 0.25250 0.25402 0.25412 Eigenvalues --- 0.25432 0.25434 0.25455 0.25475 0.25760 Eigenvalues --- 0.26100 0.26967 0.27071 0.27405 0.27449 Eigenvalues --- 0.27491 0.31496 0.31899 0.34523 0.34610 Eigenvalues --- 0.34747 0.35100 0.37948 0.38395 0.41193 Eigenvalues --- 0.41702 0.47402 0.47740 0.76550 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35917 -0.30540 -0.23175 -0.21412 0.21410 D65 D64 D23 D66 D67 1 -0.19894 -0.18048 0.17992 -0.16530 0.16259 RFO step: Lambda0=1.227854315D-03 Lambda=-1.95606754D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04298930 RMS(Int)= 0.00060394 Iteration 2 RMS(Cart)= 0.00094858 RMS(Int)= 0.00008970 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00008970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82372 -0.00036 0.00000 0.00310 0.00313 2.82685 R2 2.90475 0.00126 0.00000 0.00187 0.00193 2.90668 R3 2.09908 0.00011 0.00000 -0.00092 -0.00092 2.09816 R4 2.09338 0.00100 0.00000 0.00432 0.00432 2.09770 R5 2.66177 -0.00177 0.00000 -0.01105 -0.01109 2.65068 R6 2.05143 0.00012 0.00000 0.00043 0.00043 2.05186 R7 2.82295 -0.00096 0.00000 -0.00171 -0.00175 2.82119 R8 2.62471 -0.00650 0.00000 0.01043 0.01043 2.63513 R9 2.90860 -0.00008 0.00000 -0.00028 -0.00030 2.90830 R10 2.09440 0.00054 0.00000 0.00154 0.00154 2.09594 R11 2.09674 -0.00008 0.00000 -0.00077 -0.00077 2.09597 R12 2.90061 0.00110 0.00000 0.00241 0.00241 2.90302 R13 2.09007 0.00000 0.00000 -0.00159 -0.00159 2.08848 R14 2.09105 -0.00006 0.00000 0.00043 0.00043 2.09147 R15 2.08908 0.00010 0.00000 -0.00110 -0.00110 2.08798 R16 2.09192 0.00013 0.00000 0.00038 0.00038 2.09230 R17 2.80197 -0.00110 0.00000 -0.00180 -0.00178 2.80019 R18 2.95022 -0.00019 0.00000 0.00281 0.00280 2.95302 R19 2.08963 0.00013 0.00000 -0.00185 -0.00185 2.08778 R20 2.08510 0.00041 0.00000 0.00288 0.00288 2.08799 R21 2.71269 0.00043 0.00000 -0.00375 -0.00377 2.70892 R22 2.82827 -0.00256 0.00000 -0.00306 -0.00302 2.82525 R23 2.03962 0.00112 0.00000 0.00265 0.00265 2.04228 R24 2.96008 0.00019 0.00000 0.00123 0.00123 2.96131 R25 2.08459 0.00118 0.00000 0.00328 0.00328 2.08787 R26 2.08314 0.00014 0.00000 0.00093 0.00093 2.08407 R27 2.92778 0.00104 0.00000 0.00352 0.00348 2.93125 R28 2.08944 0.00001 0.00000 -0.00029 -0.00029 2.08915 R29 2.08539 -0.00002 0.00000 -0.00018 -0.00018 2.08521 R30 2.09130 0.00002 0.00000 -0.00136 -0.00136 2.08995 R31 2.08542 0.00003 0.00000 0.00029 0.00029 2.08572 A1 1.96594 -0.00016 0.00000 -0.00286 -0.00307 1.96287 A2 1.90940 0.00002 0.00000 0.00315 0.00322 1.91262 A3 1.91583 -0.00031 0.00000 -0.00781 -0.00774 1.90809 A4 1.91366 0.00023 0.00000 0.00143 0.00142 1.91508 A5 1.91343 0.00018 0.00000 0.00369 0.00379 1.91722 A6 1.84146 0.00004 0.00000 0.00277 0.00274 1.84420 A7 2.10523 -0.00209 0.00000 -0.00523 -0.00554 2.09969 A8 2.01728 0.00092 0.00000 -0.00563 -0.00549 2.01178 A9 2.14283 0.00103 0.00000 0.01064 0.01082 2.15365 A10 2.14627 0.00442 0.00000 0.01826 0.01799 2.16426 A11 1.89021 -0.00899 0.00000 -0.00596 -0.00582 1.88439 A12 2.23956 0.00450 0.00000 -0.01222 -0.01209 2.22747 A13 1.96525 -0.00225 0.00000 -0.01181 -0.01212 1.95313 A14 1.91128 0.00077 0.00000 0.00275 0.00275 1.91403 A15 1.90383 0.00065 0.00000 0.00390 0.00409 1.90792 A16 1.91452 0.00063 0.00000 0.00507 0.00520 1.91972 A17 1.91729 0.00065 0.00000 0.00091 0.00095 1.91824 A18 1.84797 -0.00033 0.00000 -0.00006 -0.00012 1.84785 A19 1.95500 -0.00032 0.00000 -0.00822 -0.00845 1.94654 A20 1.90922 0.00001 0.00000 0.00567 0.00573 1.91495 A21 1.91712 0.00009 0.00000 -0.00285 -0.00280 1.91432 A22 1.91179 0.00010 0.00000 0.00690 0.00708 1.91887 A23 1.91412 0.00018 0.00000 -0.00176 -0.00185 1.91227 A24 1.85385 -0.00004 0.00000 0.00082 0.00079 1.85465 A25 1.95281 0.00066 0.00000 -0.01069 -0.01109 1.94172 A26 1.91199 -0.00018 0.00000 0.00579 0.00591 1.91790 A27 1.91417 -0.00024 0.00000 -0.00119 -0.00106 1.91311 A28 1.91694 0.00000 0.00000 0.00456 0.00469 1.92164 A29 1.90821 -0.00035 0.00000 0.00243 0.00251 1.91071 A30 1.85727 0.00006 0.00000 -0.00036 -0.00044 1.85684 A31 1.85066 -0.00173 0.00000 -0.01049 -0.01065 1.84001 A32 1.95937 0.00053 0.00000 0.01150 0.01157 1.97094 A33 1.94240 0.00044 0.00000 -0.00254 -0.00261 1.93979 A34 1.91297 0.00116 0.00000 0.00829 0.00832 1.92129 A35 1.93799 -0.00002 0.00000 -0.00527 -0.00525 1.93274 A36 1.86165 -0.00034 0.00000 -0.00124 -0.00124 1.86041 A37 2.35104 0.00489 0.00000 -0.00454 -0.00472 2.34632 A38 1.87121 -0.00759 0.00000 0.00042 0.00019 1.87141 A39 2.01777 0.00281 0.00000 -0.00703 -0.00738 2.01039 A40 1.94439 -0.00129 0.00000 -0.00274 -0.00292 1.94147 A41 2.10475 0.00014 0.00000 0.00791 0.00779 2.11255 A42 2.03613 0.00127 0.00000 0.01075 0.01070 2.04683 A43 1.85292 -0.00079 0.00000 -0.00998 -0.01006 1.84286 A44 1.97744 -0.00004 0.00000 0.00146 0.00153 1.97897 A45 1.94609 -0.00009 0.00000 -0.00179 -0.00186 1.94424 A46 1.89531 0.00057 0.00000 0.00998 0.00996 1.90527 A47 1.93878 0.00035 0.00000 -0.00346 -0.00344 1.93534 A48 1.85414 0.00004 0.00000 0.00408 0.00408 1.85822 A49 2.02005 0.00142 0.00000 0.00092 0.00079 2.02085 A50 1.88187 -0.00013 0.00000 0.00155 0.00158 1.88345 A51 1.90399 -0.00078 0.00000 -0.00266 -0.00262 1.90138 A52 1.89421 -0.00088 0.00000 -0.00148 -0.00146 1.89275 A53 1.89374 0.00008 0.00000 0.00051 0.00057 1.89431 A54 1.86399 0.00021 0.00000 0.00123 0.00121 1.86520 A55 2.01307 -0.00111 0.00000 -0.00195 -0.00210 2.01097 A56 1.88610 0.00058 0.00000 0.00376 0.00380 1.88990 A57 1.90659 0.00003 0.00000 -0.00290 -0.00286 1.90373 A58 1.89106 0.00059 0.00000 0.00321 0.00324 1.89429 A59 1.89973 0.00017 0.00000 -0.00190 -0.00185 1.89788 A60 1.86144 -0.00021 0.00000 0.00001 -0.00001 1.86143 D1 -0.01660 -0.00071 0.00000 -0.03858 -0.03845 -0.05504 D2 -2.96179 -0.00006 0.00000 -0.03868 -0.03856 -3.00034 D3 2.11641 -0.00050 0.00000 -0.03644 -0.03641 2.08000 D4 -0.82878 0.00015 0.00000 -0.03653 -0.03652 -0.86530 D5 -2.15394 -0.00061 0.00000 -0.03571 -0.03566 -2.18959 D6 1.18406 0.00004 0.00000 -0.03580 -0.03577 1.14829 D7 0.73377 -0.00013 0.00000 0.03067 0.03065 0.76442 D8 2.86394 0.00019 0.00000 0.03331 0.03324 2.89718 D9 -1.38683 0.00003 0.00000 0.03553 0.03552 -1.35131 D10 -1.39684 -0.00022 0.00000 0.02756 0.02761 -1.36923 D11 0.73333 0.00010 0.00000 0.03020 0.03020 0.76353 D12 2.76575 -0.00006 0.00000 0.03242 0.03247 2.79822 D13 2.87245 -0.00050 0.00000 0.02134 0.02134 2.89380 D14 -1.28057 -0.00018 0.00000 0.02398 0.02393 -1.25663 D15 0.75186 -0.00034 0.00000 0.02620 0.02621 0.77807 D16 -0.44487 0.00054 0.00000 0.04455 0.04465 -0.40022 D17 2.57823 0.00027 0.00000 0.04408 0.04412 2.62235 D18 2.48582 -0.00021 0.00000 0.04260 0.04269 2.52851 D19 -0.77427 -0.00047 0.00000 0.04213 0.04216 -0.73210 D20 0.13151 -0.00048 0.00000 -0.04279 -0.04289 0.08862 D21 2.26649 -0.00066 0.00000 -0.04240 -0.04254 2.22395 D22 -2.00170 -0.00027 0.00000 -0.03879 -0.03886 -2.04056 D23 -2.86654 0.00078 0.00000 -0.04333 -0.04334 -2.90988 D24 -0.73156 0.00061 0.00000 -0.04295 -0.04299 -0.77455 D25 1.28343 0.00100 0.00000 -0.03933 -0.03931 1.24412 D26 3.11132 0.00144 0.00000 0.02488 0.02498 3.13630 D27 -0.36866 0.00169 0.00000 -0.01863 -0.01863 -0.38729 D28 -0.15702 0.00107 0.00000 0.02712 0.02712 -0.12990 D29 2.64619 0.00132 0.00000 -0.01639 -0.01649 2.62970 D30 0.59374 0.00039 0.00000 0.03876 0.03855 0.63229 D31 2.71691 0.00031 0.00000 0.04598 0.04584 2.76275 D32 -1.53790 0.00032 0.00000 0.04861 0.04850 -1.48940 D33 -1.53941 0.00049 0.00000 0.03971 0.03962 -1.49979 D34 0.58375 0.00040 0.00000 0.04692 0.04692 0.63067 D35 2.61213 0.00041 0.00000 0.04955 0.04958 2.66171 D36 2.71934 0.00015 0.00000 0.03634 0.03621 2.75555 D37 -1.44068 0.00007 0.00000 0.04356 0.04350 -1.39718 D38 0.58770 0.00008 0.00000 0.04619 0.04616 0.63386 D39 -1.03783 -0.00019 0.00000 -0.03440 -0.03443 -1.07226 D40 3.11802 -0.00041 0.00000 -0.03773 -0.03769 3.08033 D41 1.08620 -0.00029 0.00000 -0.04130 -0.04132 1.04487 D42 3.12366 -0.00006 0.00000 -0.04091 -0.04093 3.08273 D43 0.99633 -0.00028 0.00000 -0.04424 -0.04420 0.95213 D44 -1.03549 -0.00015 0.00000 -0.04780 -0.04783 -1.08333 D45 1.09552 -0.00017 0.00000 -0.04484 -0.04490 1.05061 D46 -1.03181 -0.00039 0.00000 -0.04817 -0.04817 -1.07998 D47 -3.06364 -0.00027 0.00000 -0.05174 -0.05180 -3.11544 D48 2.18670 -0.00146 0.00000 -0.08277 -0.08266 2.10403 D49 -0.59557 -0.00033 0.00000 -0.03765 -0.03759 -0.63316 D50 -2.00797 -0.00084 0.00000 -0.07284 -0.07281 -2.08078 D51 1.49295 0.00029 0.00000 -0.02772 -0.02774 1.46521 D52 0.07734 -0.00061 0.00000 -0.06837 -0.06831 0.00903 D53 -2.70492 0.00052 0.00000 -0.02324 -0.02324 -2.72816 D54 -0.43877 -0.00024 0.00000 0.02123 0.02124 -0.41752 D55 1.67989 0.00023 0.00000 0.02691 0.02689 1.70678 D56 -2.58457 0.00031 0.00000 0.02743 0.02743 -2.55715 D57 -2.55739 -0.00049 0.00000 0.00908 0.00913 -2.54826 D58 -0.43874 -0.00003 0.00000 0.01477 0.01478 -0.42396 D59 1.57999 0.00006 0.00000 0.01529 0.01531 1.59530 D60 1.67344 -0.00079 0.00000 0.00864 0.00868 1.68212 D61 -2.49110 -0.00032 0.00000 0.01432 0.01433 -2.47676 D62 -0.47237 -0.00024 0.00000 0.01484 0.01487 -0.45750 D63 -1.52530 0.00041 0.00000 0.06849 0.06851 -1.45679 D64 2.27354 -0.00020 0.00000 0.04177 0.04181 2.31535 D65 1.35157 0.00154 0.00000 0.03467 0.03467 1.38624 D66 -1.13278 0.00094 0.00000 0.00795 0.00797 -1.12481 D67 -0.81132 0.00042 0.00000 0.00684 0.00692 -0.80440 D68 1.26729 0.00058 0.00000 0.01341 0.01344 1.28073 D69 -2.92517 0.00054 0.00000 0.01843 0.01845 -2.90671 D70 1.70111 0.00058 0.00000 0.03151 0.03158 1.73269 D71 -2.50347 0.00075 0.00000 0.03809 0.03811 -2.46536 D72 -0.41274 0.00071 0.00000 0.04310 0.04312 -0.36962 D73 -0.19872 0.00055 0.00000 -0.02291 -0.02289 -0.22161 D74 1.92551 0.00026 0.00000 -0.02302 -0.02304 1.90247 D75 -2.33959 0.00003 0.00000 -0.02213 -0.02213 -2.36173 D76 -2.33047 0.00073 0.00000 -0.02439 -0.02434 -2.35481 D77 -0.20624 0.00044 0.00000 -0.02450 -0.02449 -0.23073 D78 1.81185 0.00022 0.00000 -0.02361 -0.02358 1.78826 D79 1.91982 0.00014 0.00000 -0.03335 -0.03331 1.88652 D80 -2.23913 -0.00014 0.00000 -0.03346 -0.03346 -2.27259 D81 -0.22105 -0.00037 0.00000 -0.03257 -0.03255 -0.25360 D82 0.86534 0.00051 0.00000 0.01266 0.01262 0.87797 D83 -1.25063 0.00006 0.00000 0.00667 0.00667 -1.24396 D84 3.01479 -0.00010 0.00000 0.00594 0.00592 3.02071 D85 -1.25228 0.00039 0.00000 0.01114 0.01114 -1.24114 D86 2.91493 -0.00007 0.00000 0.00516 0.00519 2.92012 D87 0.89716 -0.00023 0.00000 0.00443 0.00444 0.90160 D88 3.01163 0.00056 0.00000 0.01021 0.01019 3.02181 D89 0.89565 0.00010 0.00000 0.00422 0.00423 0.89989 D90 -1.12212 -0.00006 0.00000 0.00349 0.00349 -1.11863 Item Value Threshold Converged? Maximum Force 0.008987 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.223972 0.001800 NO RMS Displacement 0.043270 0.001200 NO Predicted change in Energy=-4.552813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087021 -0.028657 0.360772 2 6 0 -1.203474 0.706670 1.032008 3 6 0 -1.652979 1.932329 0.518962 4 6 0 -0.829270 2.827751 -0.346199 5 6 0 0.522960 2.189394 -0.710235 6 6 0 0.392092 0.673376 -0.921222 7 1 0 0.762593 -0.140297 1.066790 8 1 0 -1.485118 0.328906 2.010234 9 1 0 -1.392069 3.076077 -1.269103 10 1 0 0.925377 2.663770 -1.623712 11 1 0 1.360713 0.249634 -1.242237 12 1 0 -0.417546 -1.061537 0.123848 13 1 0 -0.323178 0.475402 -1.742853 14 1 0 1.257945 2.389781 0.092609 15 1 0 -0.663256 3.791787 0.176549 16 6 0 -4.035733 3.095064 0.581690 17 6 0 -3.006653 2.058033 0.829231 18 6 0 -3.514325 0.736967 1.057208 19 6 0 -3.880408 0.068053 -0.228767 20 6 0 -4.693184 1.133472 -1.041143 21 6 0 -5.154257 2.381844 -0.244241 22 1 0 -4.459307 3.512006 1.513000 23 1 0 -4.124111 0.515786 1.921622 24 1 0 -3.004607 -0.250001 -0.822496 25 1 0 -4.063701 1.470173 -1.885289 26 1 0 -5.958565 2.077655 0.451236 27 1 0 -3.615424 3.946835 0.017188 28 1 0 -5.601031 3.106117 -0.947097 29 1 0 -5.582532 0.648335 -1.478512 30 1 0 -4.484803 -0.837598 -0.053381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495905 0.000000 3 C 2.514501 1.402680 0.000000 4 C 3.034767 2.557043 1.492911 0.000000 5 C 2.537495 2.866087 2.512314 1.539009 0.000000 6 C 1.538151 2.522310 2.800252 2.542382 1.536213 7 H 1.110301 2.141024 3.229688 3.652380 2.939847 8 H 2.191632 1.085797 2.196141 3.496733 3.859371 9 H 3.741527 3.308288 2.138554 1.109126 2.183089 10 H 3.494609 3.926206 3.431324 2.176629 1.105176 11 H 2.177847 3.457763 3.875000 3.499371 2.178881 12 H 1.110055 2.137521 3.262767 3.939166 3.485513 13 H 2.176025 2.920318 3.001136 2.782142 2.172560 14 H 2.780231 3.126326 2.977334 2.177346 1.106759 15 H 3.868045 3.246781 2.134099 1.109140 2.182008 16 C 5.039718 3.732144 2.652056 3.348707 4.824001 17 C 3.619113 2.262467 1.394453 2.591351 3.852970 18 C 3.580171 2.311188 2.276666 3.681095 4.640375 19 C 3.840143 3.027105 2.999344 4.115723 4.911370 20 C 4.953045 4.081445 3.509266 4.275904 5.332225 21 C 5.643886 4.477020 3.611578 4.349109 5.699560 22 H 5.742892 4.324548 3.370306 4.135456 5.613828 23 H 4.362427 3.059080 3.174987 4.619976 5.596687 24 H 3.156173 2.756535 2.896372 3.798883 4.290336 25 H 4.806795 4.156256 3.435927 3.830583 4.789102 26 H 6.238571 4.982749 4.308570 5.244827 6.585717 27 H 5.326558 4.164857 2.856782 3.024410 4.554554 28 H 6.476237 5.386345 4.371981 4.817496 6.196753 29 H 5.834546 5.047996 4.591288 5.350279 6.343670 30 H 4.490701 3.785493 4.002412 5.184925 5.888279 6 7 8 9 10 6 C 0.000000 7 H 2.179800 0.000000 8 H 3.498001 2.482427 0.000000 9 H 3.012844 4.521508 4.278979 0.000000 10 H 2.177051 3.889485 4.946478 2.380399 0.000000 11 H 1.104914 2.416899 4.322454 3.945543 2.482557 12 H 2.181195 1.769337 2.575169 4.473239 4.328432 13 H 1.107196 3.074423 3.931568 2.851400 2.522308 14 H 2.173384 2.756029 3.930507 3.057423 1.769585 15 H 3.470352 4.276313 4.003673 1.770118 2.652757 16 C 5.265829 5.807479 4.024674 3.227190 5.446322 17 C 4.066058 4.369932 2.588381 2.836600 4.673832 18 C 4.379307 4.365972 2.278696 3.922644 5.532709 19 C 4.370374 4.824867 3.289162 4.040092 5.637303 20 C 5.107455 5.985931 4.499991 3.837061 5.852300 21 C 5.842873 6.564230 4.770723 3.960601 6.240543 22 H 6.125303 6.388009 4.384652 4.163902 6.289141 23 H 5.338791 5.004104 2.647085 4.919337 6.533036 24 H 3.521355 4.215831 3.266242 3.723242 4.957498 25 H 4.628002 5.882304 4.809021 3.177457 5.136535 26 H 6.647292 7.104378 5.049785 4.980893 7.213709 27 H 5.258929 6.080571 4.647564 2.712208 4.995767 28 H 6.468108 7.422308 5.779226 4.221368 6.576281 29 H 6.000611 6.881941 5.390936 4.847449 6.814392 30 H 5.178832 5.410746 3.823264 5.134183 6.632915 11 12 13 14 15 11 H 0.000000 12 H 2.597608 0.000000 13 H 1.771180 2.419847 0.000000 14 H 2.524401 3.836644 3.087672 0.000000 15 H 4.319288 4.859825 3.846838 2.379849 0.000000 16 C 6.367480 5.529758 5.103841 5.362802 3.467443 17 C 5.160927 4.114943 4.039971 4.340445 2.987206 18 C 5.412111 3.700787 4.253490 5.141674 4.270372 19 C 5.341296 3.659471 3.887451 5.647688 4.937666 20 C 6.121378 4.945336 4.474640 6.187054 4.978928 21 C 6.927276 5.867606 5.405524 6.421049 4.725896 22 H 7.218520 6.259622 6.076932 5.996989 4.034152 23 H 6.337518 4.411186 5.279876 5.985288 5.074936 24 H 4.413824 2.871767 2.926316 5.096588 4.776616 25 H 5.597098 4.872437 3.873160 5.751320 4.604790 26 H 7.731839 6.376880 6.256103 7.232154 5.572611 27 H 6.325929 5.943197 5.097791 5.116623 2.960529 28 H 7.530769 6.736823 5.950598 6.974215 5.110219 29 H 6.958695 5.671711 5.268831 7.231402 6.067931 30 H 6.063457 4.077271 4.679466 6.589115 6.007353 16 17 18 19 20 16 C 0.000000 17 C 1.481794 0.000000 18 C 2.461423 1.433500 0.000000 19 C 3.137477 2.417194 1.495057 0.000000 20 C 2.629386 2.682815 2.439263 1.567060 0.000000 21 C 1.562671 2.422685 2.662475 2.641318 1.551153 22 H 1.104805 2.166052 2.966746 3.902523 3.497966 23 H 2.907903 2.195577 1.080727 2.209984 3.079507 24 H 3.771527 2.838173 2.183393 1.104853 2.193877 25 H 2.954156 2.971792 3.081833 2.177981 1.105530 26 H 2.179317 2.976079 2.852885 2.969788 2.172525 27 H 1.104915 2.144199 3.375666 3.895595 3.193218 28 H 2.188029 3.314305 3.739579 3.564600 2.173559 29 H 3.552956 3.734712 3.273410 2.189935 1.103444 30 H 4.008841 3.368770 2.157426 1.102840 2.214547 21 22 23 24 25 21 C 0.000000 22 H 2.201844 0.000000 23 H 3.038806 3.042477 0.000000 24 H 3.447025 4.660835 3.061029 0.000000 25 H 2.171059 3.984213 3.925185 2.282588 0.000000 26 H 1.105952 2.330768 2.822533 3.970672 3.069021 27 H 2.210328 1.771629 3.956985 4.323378 3.155032 28 H 1.103714 2.742327 4.137712 4.245053 2.433084 29 H 2.170690 4.290849 3.702090 2.807679 1.774185 30 H 3.293844 4.623122 2.421236 1.768555 2.976411 26 27 28 29 30 26 H 0.000000 27 H 3.028620 0.000000 28 H 1.772259 2.362051 0.000000 29 H 2.430696 4.121496 2.514644 0.000000 30 H 3.305346 4.863291 4.194948 2.333239 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321519 -1.266622 -0.342418 2 6 0 -1.090387 -0.734924 -1.005246 3 6 0 -0.523254 0.474977 -0.578619 4 6 0 -1.276736 1.540337 0.146678 5 6 0 -2.713651 1.101557 0.480286 6 6 0 -2.778812 -0.391291 0.836813 7 1 0 -3.140049 -1.348106 -1.088165 8 1 0 -0.805513 -1.237044 -1.924853 9 1 0 -0.737353 1.811415 1.077131 10 1 0 -3.103119 1.706773 1.319000 11 1 0 -3.807202 -0.666539 1.132595 12 1 0 -2.131573 -2.302473 0.008517 13 1 0 -2.137066 -0.588932 1.717144 14 1 0 -3.375636 1.305709 -0.382855 15 1 0 -1.296913 2.461017 -0.471490 16 6 0 1.982850 1.342490 -0.594802 17 6 0 0.850116 0.412163 -0.811872 18 6 0 1.205194 -0.974723 -0.885286 19 6 0 1.419285 -1.551815 0.477184 20 6 0 2.311320 -0.512888 1.239143 21 6 0 2.961629 0.589358 0.362657 22 1 0 2.502276 1.614064 -1.531304 23 1 0 1.828322 -1.348839 -1.685111 24 1 0 0.481357 -1.706527 1.040259 25 1 0 1.683738 -0.024305 2.007014 26 1 0 3.758617 0.127304 -0.249263 27 1 0 1.639766 2.288494 -0.138506 28 1 0 3.455283 1.322657 1.023537 29 1 0 3.111035 -1.052270 1.774971 30 1 0 1.917826 -2.534116 0.424271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7381953 0.6621959 0.5925561 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 416.1941815696 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007053 0.003884 0.003940 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.905249752423E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 0.000164315 -0.000376055 -0.000138819 2 6 0.000594574 0.000135538 -0.000311778 3 6 -0.000303532 -0.000017128 0.000597153 4 6 0.000288888 0.000085846 -0.000085423 5 6 -0.000017605 -0.000068083 -0.000217161 6 6 0.000111321 0.000102997 -0.000098597 7 1 -0.000042986 0.000039575 0.000020513 8 1 -0.000132513 0.000112776 0.000005447 9 1 -0.000115867 -0.000306816 0.000016119 10 1 0.000172585 0.000070414 0.000125570 11 1 -0.000051369 0.000040194 -0.000095650 12 1 0.000140674 0.000130769 -0.000056344 13 1 -0.000063742 0.000061669 0.000124419 14 1 -0.000133758 -0.000168649 0.000160301 15 1 -0.000071027 0.000103325 -0.000210271 16 6 -0.000059101 -0.000118026 -0.000724033 17 6 -0.000391863 -0.000298523 0.000789199 18 6 -0.000049140 0.000920410 -0.000098548 19 6 -0.000157496 -0.000306569 -0.000016072 20 6 0.000036545 0.000061733 0.000037675 21 6 -0.000101360 0.000135058 -0.000097771 22 1 -0.000043805 -0.000106779 -0.000006246 23 1 0.000263324 -0.000264839 0.000012766 24 1 -0.000165954 -0.000147290 0.000045163 25 1 0.000078120 0.000089476 0.000084840 26 1 0.000013183 -0.000005191 0.000041175 27 1 0.000143984 -0.000005888 0.000191626 28 1 -0.000050456 -0.000008949 0.000024858 29 1 0.000088484 0.000003577 -0.000150651 30 1 -0.000144422 0.000105426 0.000030541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920410 RMS 0.000222904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001169414 RMS 0.000182507 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 16 21 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 --- -0.09089 0.00060 0.00163 0.00316 0.00437 Eigenvalues --- 0.00924 0.01147 0.01447 0.01964 0.02447 Eigenvalues --- 0.02652 0.03012 0.03051 0.03055 0.03139 Eigenvalues --- 0.03164 0.03255 0.03307 0.03347 0.03380 Eigenvalues --- 0.03417 0.03864 0.04029 0.04113 0.04543 Eigenvalues --- 0.04715 0.05870 0.05882 0.06589 0.06640 Eigenvalues --- 0.06834 0.06854 0.06876 0.07160 0.07372 Eigenvalues --- 0.07394 0.07479 0.07561 0.08392 0.08774 Eigenvalues --- 0.08924 0.09479 0.09573 0.09625 0.10156 Eigenvalues --- 0.11175 0.12640 0.13494 0.14258 0.15205 Eigenvalues --- 0.16406 0.16643 0.23722 0.24168 0.24480 Eigenvalues --- 0.24544 0.25088 0.25250 0.25402 0.25413 Eigenvalues --- 0.25432 0.25435 0.25455 0.25474 0.25771 Eigenvalues --- 0.26097 0.26966 0.27066 0.27354 0.27451 Eigenvalues --- 0.27490 0.31491 0.31887 0.34523 0.34609 Eigenvalues --- 0.34749 0.35085 0.37963 0.38379 0.41166 Eigenvalues --- 0.41709 0.47402 0.47736 0.76543 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35697 -0.30611 -0.23203 -0.22117 0.21405 D65 D64 D23 D66 D67 1 -0.19522 -0.18521 0.17720 -0.15925 0.15756 RFO step: Lambda0=1.459217125D-05 Lambda=-4.24271293D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05748944 RMS(Int)= 0.00171125 Iteration 2 RMS(Cart)= 0.00222484 RMS(Int)= 0.00030150 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00030150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82685 0.00038 0.00000 0.00242 0.00257 2.82942 R2 2.90668 -0.00006 0.00000 0.00119 0.00120 2.90788 R3 2.09816 -0.00002 0.00000 0.00035 0.00035 2.09852 R4 2.09770 -0.00015 0.00000 -0.00292 -0.00292 2.09478 R5 2.65068 0.00008 0.00000 0.00450 0.00462 2.65530 R6 2.05186 0.00000 0.00000 0.00039 0.00039 2.05225 R7 2.82119 0.00024 0.00000 0.00385 0.00379 2.82498 R8 2.63513 0.00057 0.00000 -0.00422 -0.00422 2.63091 R9 2.90830 -0.00001 0.00000 -0.00105 -0.00124 2.90706 R10 2.09594 -0.00002 0.00000 0.00129 0.00129 2.09724 R11 2.09597 -0.00002 0.00000 -0.00248 -0.00248 2.09349 R12 2.90302 -0.00024 0.00000 -0.00102 -0.00104 2.90198 R13 2.08848 -0.00001 0.00000 -0.00165 -0.00165 2.08683 R14 2.09147 0.00000 0.00000 0.00065 0.00065 2.09212 R15 2.08798 -0.00003 0.00000 -0.00162 -0.00162 2.08636 R16 2.09230 -0.00006 0.00000 -0.00028 -0.00028 2.09202 R17 2.80019 0.00004 0.00000 0.00056 0.00069 2.80088 R18 2.95302 -0.00013 0.00000 -0.00059 -0.00051 2.95251 R19 2.08778 -0.00003 0.00000 0.00100 0.00100 2.08878 R20 2.08799 -0.00005 0.00000 -0.00205 -0.00205 2.08594 R21 2.70892 -0.00031 0.00000 -0.00004 0.00020 2.70913 R22 2.82525 0.00028 0.00000 0.00517 0.00495 2.83019 R23 2.04228 -0.00008 0.00000 -0.00139 -0.00139 2.04089 R24 2.96131 0.00008 0.00000 -0.00264 -0.00293 2.95839 R25 2.08787 -0.00011 0.00000 -0.00196 -0.00196 2.08591 R26 2.08407 0.00000 0.00000 0.00130 0.00130 2.08536 R27 2.93125 -0.00008 0.00000 -0.00256 -0.00248 2.92877 R28 2.08915 0.00001 0.00000 0.00153 0.00153 2.09068 R29 2.08521 -0.00001 0.00000 -0.00082 -0.00082 2.08439 R30 2.08995 0.00002 0.00000 -0.00010 -0.00010 2.08985 R31 2.08572 0.00000 0.00000 -0.00076 -0.00076 2.08496 A1 1.96287 -0.00001 0.00000 -0.00047 -0.00079 1.96208 A2 1.91262 -0.00002 0.00000 -0.00594 -0.00586 1.90676 A3 1.90809 0.00008 0.00000 0.00674 0.00685 1.91493 A4 1.91508 0.00001 0.00000 -0.00145 -0.00138 1.91370 A5 1.91722 -0.00006 0.00000 0.00011 0.00020 1.91742 A6 1.84420 0.00001 0.00000 0.00112 0.00109 1.84528 A7 2.09969 0.00021 0.00000 0.00589 0.00565 2.10533 A8 2.01178 0.00006 0.00000 0.00330 0.00335 2.01514 A9 2.15365 -0.00026 0.00000 -0.01146 -0.01136 2.14229 A10 2.16426 -0.00050 0.00000 -0.00813 -0.00866 2.15560 A11 1.88439 0.00117 0.00000 0.00205 0.00229 1.88668 A12 2.22747 -0.00068 0.00000 0.00454 0.00474 2.23221 A13 1.95313 0.00028 0.00000 -0.00447 -0.00540 1.94773 A14 1.91403 -0.00019 0.00000 -0.00895 -0.00868 1.90535 A15 1.90792 -0.00005 0.00000 0.00863 0.00887 1.91679 A16 1.91972 -0.00003 0.00000 -0.00295 -0.00285 1.91687 A17 1.91824 -0.00007 0.00000 0.00656 0.00688 1.92512 A18 1.84785 0.00005 0.00000 0.00159 0.00150 1.84935 A19 1.94654 0.00006 0.00000 -0.01349 -0.01424 1.93230 A20 1.91495 0.00003 0.00000 0.00639 0.00676 1.92171 A21 1.91432 -0.00005 0.00000 -0.00050 -0.00045 1.91387 A22 1.91887 -0.00004 0.00000 0.00727 0.00747 1.92634 A23 1.91227 -0.00002 0.00000 0.00007 0.00028 1.91255 A24 1.85465 0.00002 0.00000 0.00101 0.00088 1.85553 A25 1.94172 -0.00005 0.00000 -0.00724 -0.00754 1.93418 A26 1.91790 0.00006 0.00000 0.00387 0.00409 1.92199 A27 1.91311 0.00000 0.00000 -0.00134 -0.00140 1.91171 A28 1.92164 -0.00002 0.00000 0.00557 0.00567 1.92731 A29 1.91071 0.00002 0.00000 -0.00178 -0.00173 1.90899 A30 1.85684 0.00000 0.00000 0.00128 0.00124 1.85808 A31 1.84001 0.00029 0.00000 -0.00093 -0.00168 1.83833 A32 1.97094 -0.00007 0.00000 -0.00653 -0.00637 1.96457 A33 1.93979 -0.00021 0.00000 0.00377 0.00401 1.94380 A34 1.92129 -0.00015 0.00000 -0.00459 -0.00446 1.91683 A35 1.93274 0.00011 0.00000 0.00834 0.00858 1.94133 A36 1.86041 0.00004 0.00000 0.00019 0.00010 1.86051 A37 2.34632 -0.00092 0.00000 -0.00830 -0.00831 2.33801 A38 1.87141 0.00098 0.00000 -0.00298 -0.00287 1.86853 A39 2.01039 -0.00013 0.00000 0.00488 0.00454 2.01493 A40 1.94147 0.00011 0.00000 0.00752 0.00617 1.94764 A41 2.11255 0.00004 0.00000 0.00146 0.00209 2.11463 A42 2.04683 -0.00012 0.00000 -0.00342 -0.00304 2.04379 A43 1.84286 0.00004 0.00000 0.01264 0.01077 1.85363 A44 1.97897 -0.00006 0.00000 0.00279 0.00313 1.98210 A45 1.94424 0.00009 0.00000 -0.01036 -0.00962 1.93461 A46 1.90527 -0.00006 0.00000 -0.00120 -0.00065 1.90461 A47 1.93534 -0.00001 0.00000 -0.00324 -0.00271 1.93262 A48 1.85822 0.00000 0.00000 -0.00076 -0.00103 1.85719 A49 2.02085 -0.00001 0.00000 -0.00592 -0.00724 2.01360 A50 1.88345 -0.00004 0.00000 -0.00033 -0.00023 1.88321 A51 1.90138 0.00005 0.00000 0.00284 0.00351 1.90489 A52 1.89275 0.00004 0.00000 -0.00286 -0.00234 1.89041 A53 1.89431 -0.00004 0.00000 0.00687 0.00712 1.90143 A54 1.86520 -0.00001 0.00000 -0.00034 -0.00053 1.86467 A55 2.01097 -0.00009 0.00000 -0.01038 -0.01086 2.00011 A56 1.88990 -0.00002 0.00000 0.00135 0.00123 1.89113 A57 1.90373 0.00006 0.00000 0.00278 0.00319 1.90692 A58 1.89429 0.00001 0.00000 0.00195 0.00212 1.89642 A59 1.89788 0.00006 0.00000 0.00416 0.00426 1.90215 A60 1.86143 -0.00002 0.00000 0.00087 0.00079 1.86222 D1 -0.05504 0.00005 0.00000 0.03161 0.03156 -0.02348 D2 -3.00034 0.00003 0.00000 0.04520 0.04527 -2.95507 D3 2.08000 0.00003 0.00000 0.02519 0.02511 2.10511 D4 -0.86530 0.00001 0.00000 0.03878 0.03882 -0.82648 D5 -2.18959 0.00007 0.00000 0.02699 0.02696 -2.16264 D6 1.14829 0.00005 0.00000 0.04058 0.04067 1.18896 D7 0.76442 0.00000 0.00000 -0.01652 -0.01658 0.74783 D8 2.89718 -0.00002 0.00000 -0.01167 -0.01168 2.88549 D9 -1.35131 0.00002 0.00000 -0.00866 -0.00863 -1.35994 D10 -1.36923 0.00004 0.00000 -0.00755 -0.00758 -1.37681 D11 0.76353 0.00001 0.00000 -0.00271 -0.00268 0.76085 D12 2.79822 0.00005 0.00000 0.00031 0.00038 2.79860 D13 2.89380 0.00006 0.00000 -0.00813 -0.00821 2.88559 D14 -1.25663 0.00004 0.00000 -0.00328 -0.00331 -1.25994 D15 0.77807 0.00007 0.00000 -0.00027 -0.00025 0.77781 D16 -0.40022 0.00007 0.00000 0.01135 0.01142 -0.38880 D17 2.62235 -0.00004 0.00000 -0.00115 -0.00099 2.62136 D18 2.52851 0.00013 0.00000 -0.00145 -0.00141 2.52710 D19 -0.73210 0.00002 0.00000 -0.01395 -0.01382 -0.74592 D20 0.08862 -0.00006 0.00000 -0.06643 -0.06629 0.02232 D21 2.22395 -0.00004 0.00000 -0.07950 -0.07948 2.14447 D22 -2.04056 -0.00012 0.00000 -0.07774 -0.07758 -2.11815 D23 -2.90988 -0.00006 0.00000 -0.05096 -0.05087 -2.96075 D24 -0.77455 -0.00004 0.00000 -0.06404 -0.06406 -0.83860 D25 1.24412 -0.00012 0.00000 -0.06228 -0.06217 1.18196 D26 3.13630 0.00008 0.00000 0.01641 0.01653 -3.13035 D27 -0.38729 -0.00004 0.00000 -0.00349 -0.00351 -0.39080 D28 -0.12990 -0.00001 0.00000 0.00220 0.00222 -0.12768 D29 2.62970 -0.00013 0.00000 -0.01770 -0.01782 2.61187 D30 0.63229 0.00006 0.00000 0.07506 0.07510 0.70738 D31 2.76275 0.00007 0.00000 0.07963 0.07961 2.84236 D32 -1.48940 0.00008 0.00000 0.08425 0.08434 -1.40505 D33 -1.49979 0.00013 0.00000 0.09161 0.09171 -1.40808 D34 0.63067 0.00013 0.00000 0.09618 0.09623 0.72690 D35 2.66171 0.00015 0.00000 0.10080 0.10096 2.76267 D36 2.75555 0.00013 0.00000 0.08758 0.08754 2.84308 D37 -1.39718 0.00014 0.00000 0.09215 0.09205 -1.30513 D38 0.63386 0.00015 0.00000 0.09676 0.09678 0.73064 D39 -1.07226 0.00000 0.00000 -0.03858 -0.03834 -1.11060 D40 3.08033 -0.00003 0.00000 -0.04244 -0.04230 3.03803 D41 1.04487 -0.00003 0.00000 -0.04617 -0.04609 0.99878 D42 3.08273 -0.00005 0.00000 -0.04262 -0.04242 3.04031 D43 0.95213 -0.00007 0.00000 -0.04648 -0.04638 0.90575 D44 -1.08333 -0.00008 0.00000 -0.05022 -0.05016 -1.13349 D45 1.05061 -0.00004 0.00000 -0.04808 -0.04799 1.00262 D46 -1.07998 -0.00006 0.00000 -0.05193 -0.05196 -1.13194 D47 -3.11544 -0.00006 0.00000 -0.05567 -0.05574 3.11200 D48 2.10403 0.00004 0.00000 -0.07049 -0.07047 2.03356 D49 -0.63316 0.00002 0.00000 -0.04791 -0.04773 -0.68088 D50 -2.08078 0.00000 0.00000 -0.08041 -0.08055 -2.16133 D51 1.46521 -0.00002 0.00000 -0.05783 -0.05780 1.40741 D52 0.00903 -0.00015 0.00000 -0.08198 -0.08197 -0.07295 D53 -2.72816 -0.00017 0.00000 -0.05941 -0.05923 -2.78739 D54 -0.41752 0.00006 0.00000 0.02874 0.02874 -0.38878 D55 1.70678 0.00000 0.00000 0.02524 0.02508 1.73185 D56 -2.55715 0.00000 0.00000 0.02848 0.02839 -2.52876 D57 -2.54826 0.00006 0.00000 0.03968 0.03981 -2.50845 D58 -0.42396 0.00000 0.00000 0.03618 0.03615 -0.38781 D59 1.59530 0.00000 0.00000 0.03943 0.03946 1.63477 D60 1.68212 0.00004 0.00000 0.03720 0.03723 1.71935 D61 -2.47676 -0.00002 0.00000 0.03370 0.03356 -2.44320 D62 -0.45750 -0.00002 0.00000 0.03695 0.03688 -0.42062 D63 -1.45679 0.00007 0.00000 -0.00189 -0.00223 -1.45902 D64 2.31535 0.00008 0.00000 -0.00928 -0.00925 2.30609 D65 1.38624 -0.00028 0.00000 -0.02034 -0.02089 1.36535 D66 -1.12481 -0.00027 0.00000 -0.02773 -0.02792 -1.15273 D67 -0.80440 0.00015 0.00000 0.09503 0.09513 -0.70927 D68 1.28073 0.00007 0.00000 0.10341 0.10326 1.38399 D69 -2.90671 0.00010 0.00000 0.09686 0.09715 -2.80957 D70 1.73269 0.00021 0.00000 0.10384 0.10370 1.83639 D71 -2.46536 0.00013 0.00000 0.11222 0.11183 -2.35353 D72 -0.36962 0.00015 0.00000 0.10567 0.10572 -0.26391 D73 -0.22161 -0.00020 0.00000 -0.10252 -0.10276 -0.32438 D74 1.90247 -0.00018 0.00000 -0.11052 -0.11084 1.79163 D75 -2.36173 -0.00018 0.00000 -0.10961 -0.10974 -2.47147 D76 -2.35481 -0.00012 0.00000 -0.11261 -0.11254 -2.46734 D77 -0.23073 -0.00009 0.00000 -0.12060 -0.12061 -0.35134 D78 1.78826 -0.00010 0.00000 -0.11970 -0.11952 1.66875 D79 1.88652 -0.00008 0.00000 -0.10907 -0.10931 1.77721 D80 -2.27259 -0.00005 0.00000 -0.11707 -0.11738 -2.38997 D81 -0.25360 -0.00006 0.00000 -0.11616 -0.11629 -0.36988 D82 0.87797 -0.00007 0.00000 0.04759 0.04705 0.92502 D83 -1.24396 0.00001 0.00000 0.05144 0.05123 -1.19273 D84 3.02071 -0.00001 0.00000 0.04714 0.04685 3.06757 D85 -1.24114 -0.00005 0.00000 0.05429 0.05405 -1.18709 D86 2.92012 0.00003 0.00000 0.05814 0.05823 2.97835 D87 0.90160 0.00002 0.00000 0.05384 0.05385 0.95546 D88 3.02181 -0.00004 0.00000 0.05257 0.05213 3.07395 D89 0.89989 0.00003 0.00000 0.05642 0.05632 0.95620 D90 -1.11863 0.00002 0.00000 0.05212 0.05194 -1.06669 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.286043 0.001800 NO RMS Displacement 0.057612 0.001200 NO Predicted change in Energy=-2.828415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096701 -0.031633 0.330453 2 6 0 -1.199307 0.708331 1.022200 3 6 0 -1.666283 1.933423 0.516772 4 6 0 -0.861566 2.815632 -0.382623 5 6 0 0.510872 2.198155 -0.701466 6 6 0 0.383705 0.686891 -0.942652 7 1 0 0.755101 -0.158560 1.031529 8 1 0 -1.452899 0.347357 2.014569 9 1 0 -1.424670 2.987696 -1.323360 10 1 0 0.953667 2.692380 -1.584165 11 1 0 1.349446 0.267005 -1.274285 12 1 0 -0.434566 -1.057107 0.079373 13 1 0 -0.335921 0.505307 -1.764065 14 1 0 1.206629 2.382385 0.139760 15 1 0 -0.735518 3.812622 0.083638 16 6 0 -4.043428 3.091172 0.609195 17 6 0 -3.010591 2.057417 0.856974 18 6 0 -3.508130 0.734035 1.094345 19 6 0 -3.906926 0.058135 -0.181253 20 6 0 -4.624246 1.147417 -1.047129 21 6 0 -5.128679 2.388756 -0.268267 22 1 0 -4.501138 3.465731 1.542987 23 1 0 -4.089912 0.505376 1.975040 24 1 0 -3.053583 -0.351225 -0.749268 25 1 0 -3.912334 1.488934 -1.822069 26 1 0 -5.961672 2.078994 0.389900 27 1 0 -3.618158 3.968904 0.092303 28 1 0 -5.544841 3.117309 -0.984729 29 1 0 -5.475316 0.686357 -1.576035 30 1 0 -4.583907 -0.790069 0.018788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497265 0.000000 3 C 2.521854 1.405124 0.000000 4 C 3.033219 2.555057 1.494916 0.000000 5 C 2.530999 2.848739 2.508823 1.538351 0.000000 6 C 1.538786 2.523298 2.808240 2.529006 1.535663 7 H 1.110488 2.138060 3.241060 3.668686 2.935477 8 H 2.195258 1.086006 2.191925 3.491216 3.828668 9 H 3.689844 3.278405 2.134468 1.109810 2.180928 10 H 3.491315 3.919807 3.442977 2.180359 1.104302 11 H 2.180759 3.459011 3.883228 3.489862 2.181896 12 H 1.108508 2.142551 3.263696 3.923503 3.478547 13 H 2.175439 2.924025 3.001932 2.742678 2.170693 14 H 2.750002 3.060994 2.932120 2.176699 1.107104 15 H 3.904779 3.276068 2.141336 1.107825 2.185493 16 C 5.040463 3.733300 2.645703 3.344230 4.822548 17 C 3.623826 2.264527 1.392220 2.594186 3.853472 18 C 3.578775 2.310093 2.272558 3.676790 4.639069 19 C 3.845480 3.033521 3.004068 4.113218 4.936319 20 C 4.877147 4.025559 3.437025 4.169206 5.252901 21 C 5.615831 4.464201 3.579357 4.289936 5.659375 22 H 5.753335 4.333192 3.381935 4.168584 5.636006 23 H 4.351871 3.050359 3.168571 4.617151 5.585374 24 H 3.164031 2.774725 2.957545 3.868896 4.382575 25 H 4.637298 4.007458 3.272995 3.624820 4.617737 26 H 6.233472 4.995862 4.299728 5.210616 6.564992 27 H 5.334948 4.164958 2.851871 3.025622 4.562292 28 H 6.428668 5.358600 4.324269 4.731449 6.131618 29 H 5.751496 5.003554 4.521476 5.219649 6.235772 30 H 4.561511 3.835043 4.022180 5.197888 5.950212 6 7 8 9 10 6 C 0.000000 7 H 2.179475 0.000000 8 H 3.497650 2.469328 0.000000 9 H 2.951078 4.493977 4.256050 0.000000 10 H 2.181372 3.874164 4.923575 2.410751 0.000000 11 H 1.104056 2.418912 4.321592 3.885909 2.476916 12 H 2.180740 1.768981 2.598943 4.394132 4.330497 13 H 1.107047 3.073499 3.943433 2.746243 2.545327 14 H 2.173366 2.730482 3.837882 3.070970 1.769747 15 H 3.475072 4.346346 4.031277 1.770615 2.624853 16 C 5.271462 5.810766 4.026716 3.256282 5.471821 17 C 4.079000 4.372809 2.586646 2.852090 4.698689 18 C 4.392944 4.356123 2.284799 3.907056 5.560321 19 C 4.402792 4.822063 3.305682 4.006037 5.703752 20 C 5.030167 5.913017 4.480127 3.701381 5.812782 21 C 5.808400 6.541953 4.784351 3.897644 6.230466 22 H 6.145083 6.405085 4.386161 4.231917 6.334986 23 H 5.344074 4.980479 2.642039 4.913743 6.548941 24 H 3.595835 4.208852 3.269404 3.759166 5.100847 25 H 4.457869 5.713336 4.698065 2.946773 5.018252 26 H 6.631551 7.108683 5.095798 4.934105 7.217694 27 H 5.278034 6.086337 4.636707 2.788953 5.034048 28 H 6.407524 7.381455 5.780347 4.136095 6.539916 29 H 5.893157 6.806714 5.402517 4.665591 6.734688 30 H 5.270953 5.470782 3.883310 5.104278 6.735106 11 12 13 14 15 11 H 0.000000 12 H 2.601607 0.000000 13 H 1.771196 2.418498 0.000000 14 H 2.548481 3.811465 3.086653 0.000000 15 H 4.331562 4.879021 3.809464 2.412605 0.000000 16 C 6.372324 5.523841 5.105357 5.318445 3.426218 17 C 5.172791 4.115924 4.053732 4.290099 2.975693 18 C 5.424442 3.699345 4.276182 5.085002 4.264576 19 C 5.372876 3.656361 3.931582 5.626156 4.921806 20 C 6.042493 4.866452 4.395001 6.077249 4.848109 21 C 6.890573 5.833483 5.362398 6.348437 4.631533 22 H 7.238660 6.255816 6.086849 5.976729 4.053385 23 H 6.340470 4.404142 5.298429 5.911410 5.076144 24 H 4.477110 2.836224 3.024756 5.139300 4.837849 25 H 5.429503 4.710911 3.709665 5.554351 4.373032 26 H 7.713966 6.362426 6.226165 7.179078 5.514704 27 H 6.344187 5.949471 5.120125 5.079160 2.886886 28 H 7.465874 6.683784 5.879010 6.883817 4.975385 29 H 6.844288 5.584729 5.146019 7.104143 5.915550 30 H 6.163938 4.158367 4.785598 6.603742 5.999923 16 17 18 19 20 16 C 0.000000 17 C 1.482160 0.000000 18 C 2.465362 1.433607 0.000000 19 C 3.137317 2.424553 1.497674 0.000000 20 C 2.618959 2.656613 2.450002 1.565511 0.000000 21 C 1.562401 2.421208 2.687190 2.632878 1.549839 22 H 1.105332 2.162335 2.941004 3.864945 3.478281 23 H 2.924728 2.196323 1.079990 2.209775 3.135480 24 H 3.830837 2.895413 2.187078 1.103817 2.191262 25 H 2.914687 2.883329 3.039527 2.177038 1.106339 26 H 2.179967 2.987893 2.885312 2.938038 2.172924 27 H 1.103832 2.146541 3.388299 3.930946 3.204888 28 H 2.189867 3.307213 3.761746 3.561865 2.175285 29 H 3.550869 3.724809 3.317080 2.190873 1.103012 30 H 3.962920 3.359473 2.153373 1.103526 2.211709 21 22 23 24 25 21 C 0.000000 22 H 2.198710 0.000000 23 H 3.107826 3.019847 0.000000 24 H 3.470573 4.681773 3.038026 0.000000 25 H 2.168750 3.946900 3.926444 2.296636 0.000000 26 H 1.105900 2.320735 2.914177 3.957354 3.072583 27 H 2.215525 1.771249 3.970299 4.437398 3.146683 28 H 1.103312 2.756821 4.207047 4.276977 2.453125 29 H 2.174529 4.289783 3.816049 2.761323 1.774141 30 H 3.237918 4.521269 2.397735 1.767593 3.005598 26 27 28 29 30 26 H 0.000000 27 H 3.025291 0.000000 28 H 1.772414 2.365865 0.000000 29 H 2.457820 4.124015 2.502799 0.000000 30 H 3.204292 4.856532 4.147053 2.349022 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313432 -1.271357 -0.305861 2 6 0 -1.087672 -0.750464 -0.989957 3 6 0 -0.504964 0.463412 -0.588298 4 6 0 -1.248262 1.532488 0.146113 5 6 0 -2.703328 1.119650 0.426957 6 6 0 -2.778594 -0.357171 0.841200 7 1 0 -3.129830 -1.380706 -1.050657 8 1 0 -0.820246 -1.252716 -1.914962 9 1 0 -0.726920 1.747955 1.101861 10 1 0 -3.134997 1.762270 1.214475 11 1 0 -3.807245 -0.620620 1.143542 12 1 0 -2.120681 -2.292232 0.080729 13 1 0 -2.138543 -0.522649 1.729178 14 1 0 -3.318197 1.282645 -0.479161 15 1 0 -1.221548 2.475439 -0.434755 16 6 0 1.998018 1.319682 -0.628650 17 6 0 0.862666 0.390268 -0.838325 18 6 0 1.206734 -1.000432 -0.891237 19 6 0 1.440207 -1.562860 0.477044 20 6 0 2.232039 -0.469394 1.269609 21 6 0 2.932518 0.604864 0.399378 22 1 0 2.554772 1.526190 -1.560926 23 1 0 1.808706 -1.396952 -1.695464 24 1 0 0.509702 -1.801066 1.020946 25 1 0 1.521579 0.041016 1.946893 26 1 0 3.759671 0.125538 -0.156573 27 1 0 1.653427 2.295424 -0.244424 28 1 0 3.390711 1.359746 1.060823 29 1 0 2.985718 -0.960170 1.908158 30 1 0 2.018344 -2.501237 0.422493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7294771 0.6682083 0.5985957 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 416.7135752800 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009489 0.003214 0.000926 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.904215139267E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-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 -0.000008809 0.000821222 0.000557632 2 6 -0.001566710 0.000141356 0.000023845 3 6 0.002322122 -0.000347814 -0.000677202 4 6 -0.000915529 0.000060036 -0.000074054 5 6 -0.000041099 0.000208221 0.000381761 6 6 -0.000215660 -0.000159260 0.000057602 7 1 0.000112533 -0.000277678 -0.000103763 8 1 0.000231209 -0.000472929 -0.000133339 9 1 -0.000008607 0.000253767 -0.000008114 10 1 -0.000123829 0.000027358 -0.000073070 11 1 0.000119888 0.000009637 0.000099770 12 1 -0.000433800 -0.000181449 0.000063398 13 1 0.000104178 -0.000241234 -0.000242419 14 1 0.000079928 0.000074428 -0.000083513 15 1 0.000087410 -0.000042351 0.000139904 16 6 -0.000068278 0.000149090 0.000782954 17 6 -0.000294259 0.000822339 -0.000428917 18 6 -0.000278971 -0.000861206 -0.000304116 19 6 0.000550138 0.000410384 -0.000046271 20 6 0.000011762 -0.000109370 -0.000028144 21 6 0.000135584 -0.000218176 0.000142979 22 1 0.000070402 0.000245853 0.000011953 23 1 0.000120754 -0.000059688 0.000276460 24 1 0.000210101 -0.000201039 -0.000015298 25 1 -0.000054737 -0.000047213 -0.000060706 26 1 -0.000002109 0.000001317 -0.000061529 27 1 -0.000094926 -0.000044115 -0.000318710 28 1 0.000063086 0.000007682 -0.000031811 29 1 -0.000052464 -0.000034079 0.000076426 30 1 -0.000059308 0.000064907 0.000076291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322122 RMS 0.000407186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001810670 RMS 0.000288199 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 15 16 20 21 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 --- -0.09453 0.00063 0.00145 0.00238 0.00401 Eigenvalues --- 0.00896 0.01129 0.01467 0.02010 0.02456 Eigenvalues --- 0.02649 0.03011 0.03051 0.03056 0.03139 Eigenvalues --- 0.03165 0.03261 0.03308 0.03338 0.03388 Eigenvalues --- 0.03417 0.03840 0.04035 0.04110 0.04551 Eigenvalues --- 0.04711 0.05875 0.05884 0.06586 0.06644 Eigenvalues --- 0.06833 0.06853 0.06875 0.07196 0.07374 Eigenvalues --- 0.07399 0.07483 0.07580 0.08401 0.08848 Eigenvalues --- 0.08918 0.09480 0.09578 0.09638 0.10170 Eigenvalues --- 0.11330 0.12671 0.13566 0.14296 0.15223 Eigenvalues --- 0.16441 0.16663 0.23753 0.24177 0.24481 Eigenvalues --- 0.24548 0.25087 0.25251 0.25402 0.25413 Eigenvalues --- 0.25432 0.25435 0.25455 0.25474 0.25756 Eigenvalues --- 0.26102 0.26978 0.27070 0.27317 0.27456 Eigenvalues --- 0.27495 0.31497 0.31883 0.34552 0.34629 Eigenvalues --- 0.34772 0.35097 0.38034 0.38434 0.41145 Eigenvalues --- 0.41738 0.47425 0.47733 0.76554 Eigenvectors required to have negative eigenvalues: A38 A11 D63 D19 A39 1 0.35878 0.30504 0.23018 0.22478 -0.21819 D65 D64 D23 D66 D67 1 0.20041 0.19438 -0.17546 0.16460 -0.16427 RFO step: Lambda0=4.289832769D-05 Lambda=-1.51630309D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01493499 RMS(Int)= 0.00013552 Iteration 2 RMS(Cart)= 0.00016873 RMS(Int)= 0.00002322 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82942 -0.00068 0.00000 -0.00218 -0.00218 2.82724 R2 2.90788 0.00018 0.00000 0.00062 0.00059 2.90848 R3 2.09852 0.00005 0.00000 -0.00065 -0.00065 2.09787 R4 2.09478 0.00029 0.00000 0.00295 0.00295 2.09772 R5 2.65530 -0.00062 0.00000 -0.00330 -0.00328 2.65202 R6 2.05225 -0.00002 0.00000 -0.00018 -0.00018 2.05207 R7 2.82498 -0.00063 0.00000 -0.00438 -0.00436 2.82062 R8 2.63091 -0.00022 0.00000 0.00352 0.00352 2.63443 R9 2.90706 0.00001 0.00000 -0.00002 -0.00003 2.90704 R10 2.09724 0.00005 0.00000 -0.00073 -0.00073 2.09650 R11 2.09349 0.00003 0.00000 0.00127 0.00127 2.09476 R12 2.90198 0.00046 0.00000 0.00181 0.00180 2.90378 R13 2.08683 0.00002 0.00000 0.00070 0.00070 2.08753 R14 2.09212 0.00000 0.00000 -0.00023 -0.00023 2.09190 R15 2.08636 0.00007 0.00000 0.00125 0.00125 2.08761 R16 2.09202 0.00015 0.00000 0.00009 0.00009 2.09211 R17 2.80088 -0.00008 0.00000 -0.00050 -0.00049 2.80039 R18 2.95251 0.00021 0.00000 0.00173 0.00173 2.95424 R19 2.08878 0.00006 0.00000 -0.00017 -0.00017 2.08860 R20 2.08594 0.00008 0.00000 0.00000 0.00000 2.08594 R21 2.70913 0.00044 0.00000 0.00087 0.00089 2.71001 R22 2.83019 -0.00051 0.00000 -0.00124 -0.00124 2.82895 R23 2.04089 0.00017 0.00000 0.00045 0.00045 2.04134 R24 2.95839 -0.00012 0.00000 0.00084 0.00082 2.95921 R25 2.08591 0.00024 0.00000 0.00051 0.00051 2.08642 R26 2.08536 0.00000 0.00000 -0.00003 -0.00003 2.08533 R27 2.92877 0.00023 0.00000 0.00103 0.00102 2.92979 R28 2.09068 -0.00001 0.00000 -0.00012 -0.00012 2.09056 R29 2.08439 0.00002 0.00000 0.00002 0.00002 2.08442 R30 2.08985 -0.00004 0.00000 -0.00031 -0.00031 2.08953 R31 2.08496 0.00000 0.00000 0.00031 0.00031 2.08527 A1 1.96208 -0.00002 0.00000 0.00439 0.00430 1.96638 A2 1.90676 0.00008 0.00000 0.00600 0.00601 1.91277 A3 1.91493 -0.00017 0.00000 -0.00849 -0.00846 1.90648 A4 1.91370 0.00007 0.00000 0.00001 -0.00001 1.91368 A5 1.91742 0.00007 0.00000 -0.00078 -0.00074 1.91668 A6 1.84528 -0.00003 0.00000 -0.00146 -0.00146 1.84382 A7 2.10533 -0.00048 0.00000 -0.00206 -0.00211 2.10322 A8 2.01514 -0.00028 0.00000 -0.00617 -0.00618 2.00895 A9 2.14229 0.00074 0.00000 0.01025 0.01026 2.15255 A10 2.15560 0.00129 0.00000 0.00671 0.00671 2.16231 A11 1.88668 -0.00181 0.00000 -0.00131 -0.00132 1.88536 A12 2.23221 0.00051 0.00000 -0.00433 -0.00435 2.22786 A13 1.94773 -0.00072 0.00000 -0.00247 -0.00250 1.94523 A14 1.90535 0.00028 0.00000 0.00524 0.00524 1.91059 A15 1.91679 0.00020 0.00000 -0.00174 -0.00174 1.91505 A16 1.91687 0.00027 0.00000 0.00241 0.00241 1.91928 A17 1.92512 0.00013 0.00000 -0.00224 -0.00223 1.92289 A18 1.84935 -0.00012 0.00000 -0.00103 -0.00103 1.84832 A19 1.93230 -0.00014 0.00000 0.00605 0.00598 1.93829 A20 1.92171 -0.00003 0.00000 -0.00336 -0.00333 1.91838 A21 1.91387 0.00008 0.00000 0.00056 0.00057 1.91445 A22 1.92634 0.00009 0.00000 -0.00265 -0.00262 1.92372 A23 1.91255 0.00004 0.00000 -0.00094 -0.00094 1.91162 A24 1.85553 -0.00003 0.00000 0.00008 0.00007 1.85559 A25 1.93418 0.00012 0.00000 0.00638 0.00626 1.94044 A26 1.92199 -0.00009 0.00000 -0.00403 -0.00398 1.91801 A27 1.91171 -0.00002 0.00000 0.00153 0.00153 1.91324 A28 1.92731 0.00005 0.00000 -0.00464 -0.00460 1.92271 A29 1.90899 -0.00005 0.00000 0.00177 0.00178 1.91076 A30 1.85808 -0.00003 0.00000 -0.00125 -0.00127 1.85681 A31 1.83833 -0.00059 0.00000 -0.00261 -0.00264 1.83570 A32 1.96457 0.00020 0.00000 0.00126 0.00126 1.96583 A33 1.94380 0.00027 0.00000 0.00258 0.00258 1.94638 A34 1.91683 0.00031 0.00000 0.00068 0.00067 1.91750 A35 1.94133 -0.00010 0.00000 -0.00276 -0.00274 1.93859 A36 1.86051 -0.00008 0.00000 0.00077 0.00077 1.86128 A37 2.33801 0.00104 0.00000 0.00406 0.00406 2.34207 A38 1.86853 -0.00141 0.00000 0.00089 0.00088 1.86941 A39 2.01493 0.00043 0.00000 -0.00349 -0.00350 2.01143 A40 1.94764 -0.00008 0.00000 -0.00134 -0.00142 1.94622 A41 2.11463 -0.00010 0.00000 -0.00202 -0.00199 2.11264 A42 2.04379 0.00026 0.00000 0.00107 0.00110 2.04489 A43 1.85363 -0.00012 0.00000 -0.00449 -0.00457 1.84906 A44 1.98210 0.00013 0.00000 0.00218 0.00219 1.98429 A45 1.93461 -0.00015 0.00000 0.00019 0.00022 1.93483 A46 1.90461 0.00012 0.00000 0.00082 0.00085 1.90546 A47 1.93262 0.00004 0.00000 0.00075 0.00077 1.93340 A48 1.85719 -0.00002 0.00000 0.00063 0.00061 1.85780 A49 2.01360 0.00012 0.00000 0.00297 0.00289 2.01650 A50 1.88321 0.00001 0.00000 -0.00144 -0.00144 1.88177 A51 1.90489 -0.00010 0.00000 0.00010 0.00014 1.90503 A52 1.89041 -0.00010 0.00000 -0.00049 -0.00046 1.88995 A53 1.90143 0.00004 0.00000 -0.00173 -0.00172 1.89971 A54 1.86467 0.00002 0.00000 0.00045 0.00044 1.86511 A55 2.00011 0.00017 0.00000 0.00471 0.00470 2.00480 A56 1.89113 0.00001 0.00000 -0.00093 -0.00095 1.89018 A57 1.90692 -0.00009 0.00000 -0.00104 -0.00101 1.90590 A58 1.89642 -0.00002 0.00000 0.00007 0.00007 1.89649 A59 1.90215 -0.00011 0.00000 -0.00298 -0.00298 1.89917 A60 1.86222 0.00004 0.00000 -0.00011 -0.00011 1.86211 D1 -0.02348 -0.00016 0.00000 0.01702 0.01702 -0.00646 D2 -2.95507 -0.00017 0.00000 0.00556 0.00561 -2.94946 D3 2.10511 -0.00003 0.00000 0.02420 0.02420 2.12931 D4 -0.82648 -0.00004 0.00000 0.01274 0.01278 -0.81370 D5 -2.16264 -0.00011 0.00000 0.02110 0.02110 -2.14154 D6 1.18896 -0.00013 0.00000 0.00964 0.00968 1.19864 D7 0.74783 -0.00008 0.00000 -0.02500 -0.02501 0.72283 D8 2.88549 0.00001 0.00000 -0.02932 -0.02933 2.85616 D9 -1.35994 -0.00008 0.00000 -0.03228 -0.03228 -1.39222 D10 -1.37681 -0.00022 0.00000 -0.03563 -0.03562 -1.41243 D11 0.76085 -0.00013 0.00000 -0.03994 -0.03994 0.72091 D12 2.79860 -0.00022 0.00000 -0.04291 -0.04289 2.75571 D13 2.88559 -0.00026 0.00000 -0.03343 -0.03343 2.85216 D14 -1.25994 -0.00017 0.00000 -0.03774 -0.03776 -1.29770 D15 0.77781 -0.00026 0.00000 -0.04071 -0.04071 0.73711 D16 -0.38880 0.00010 0.00000 -0.00509 -0.00509 -0.39389 D17 2.62136 0.00004 0.00000 0.00249 0.00250 2.62387 D18 2.52710 -0.00003 0.00000 0.00507 0.00511 2.53221 D19 -0.74592 -0.00008 0.00000 0.01264 0.01271 -0.73321 D20 0.02232 -0.00016 0.00000 -0.00082 -0.00080 0.02152 D21 2.14447 -0.00010 0.00000 0.00416 0.00416 2.14863 D22 -2.11815 0.00003 0.00000 0.00493 0.00493 -2.11322 D23 -2.96075 0.00007 0.00000 -0.01045 -0.01043 -2.97118 D24 -0.83860 0.00013 0.00000 -0.00547 -0.00547 -0.84407 D25 1.18196 0.00025 0.00000 -0.00470 -0.00470 1.17726 D26 -3.13035 0.00027 0.00000 -0.00427 -0.00425 -3.13460 D27 -0.39080 0.00039 0.00000 -0.00076 -0.00074 -0.39154 D28 -0.12768 0.00027 0.00000 0.00483 0.00481 -0.12287 D29 2.61187 0.00039 0.00000 0.00834 0.00832 2.62019 D30 0.70738 0.00002 0.00000 -0.00564 -0.00566 0.70172 D31 2.84236 0.00002 0.00000 -0.00720 -0.00722 2.83514 D32 -1.40505 0.00002 0.00000 -0.00873 -0.00874 -1.41380 D33 -1.40808 -0.00004 0.00000 -0.01227 -0.01227 -1.42035 D34 0.72690 -0.00004 0.00000 -0.01382 -0.01383 0.71307 D35 2.76267 -0.00004 0.00000 -0.01536 -0.01535 2.74732 D36 2.84308 -0.00013 0.00000 -0.01113 -0.01114 2.83194 D37 -1.30513 -0.00013 0.00000 -0.01269 -0.01270 -1.31782 D38 0.73064 -0.00013 0.00000 -0.01423 -0.01422 0.71642 D39 -1.11060 -0.00001 0.00000 0.01916 0.01916 -1.09144 D40 3.03803 -0.00002 0.00000 0.02310 0.02312 3.06115 D41 0.99878 0.00001 0.00000 0.02628 0.02628 1.02506 D42 3.04031 0.00006 0.00000 0.02112 0.02112 3.06143 D43 0.90575 0.00005 0.00000 0.02506 0.02508 0.93083 D44 -1.13349 0.00009 0.00000 0.02824 0.02824 -1.10525 D45 1.00262 0.00002 0.00000 0.02313 0.02312 1.02574 D46 -1.13194 0.00001 0.00000 0.02708 0.02708 -1.10486 D47 3.11200 0.00004 0.00000 0.03025 0.03024 -3.14094 D48 2.03356 -0.00017 0.00000 0.00416 0.00418 2.03774 D49 -0.68088 0.00000 0.00000 -0.00047 -0.00044 -0.68133 D50 -2.16133 -0.00005 0.00000 0.00402 0.00402 -2.15731 D51 1.40741 0.00011 0.00000 -0.00062 -0.00061 1.40680 D52 -0.07295 0.00017 0.00000 0.00768 0.00769 -0.06525 D53 -2.78739 0.00033 0.00000 0.00305 0.00307 -2.78433 D54 -0.38878 -0.00006 0.00000 0.00333 0.00333 -0.38546 D55 1.73185 0.00005 0.00000 0.00588 0.00587 1.73773 D56 -2.52876 0.00005 0.00000 0.00469 0.00468 -2.52408 D57 -2.50845 -0.00011 0.00000 0.00300 0.00301 -2.50543 D58 -0.38781 -0.00001 0.00000 0.00556 0.00556 -0.38225 D59 1.63477 -0.00001 0.00000 0.00436 0.00436 1.63913 D60 1.71935 -0.00015 0.00000 0.00331 0.00332 1.72267 D61 -2.44320 -0.00004 0.00000 0.00587 0.00586 -2.43734 D62 -0.42062 -0.00005 0.00000 0.00467 0.00467 -0.41596 D63 -1.45902 0.00002 0.00000 0.00931 0.00932 -1.44970 D64 2.30609 -0.00020 0.00000 0.01244 0.01246 2.31855 D65 1.36535 0.00038 0.00000 0.01385 0.01384 1.37918 D66 -1.15273 0.00015 0.00000 0.01698 0.01698 -1.13575 D67 -0.70927 -0.00005 0.00000 -0.02159 -0.02158 -0.73084 D68 1.38399 0.00010 0.00000 -0.02230 -0.02231 1.36168 D69 -2.80957 0.00006 0.00000 -0.01986 -0.01985 -2.82942 D70 1.83639 0.00003 0.00000 -0.02575 -0.02574 1.81065 D71 -2.35353 0.00017 0.00000 -0.02646 -0.02648 -2.38001 D72 -0.26391 0.00014 0.00000 -0.02402 -0.02402 -0.28792 D73 -0.32438 0.00026 0.00000 0.02214 0.02212 -0.30226 D74 1.79163 0.00022 0.00000 0.02240 0.02237 1.81400 D75 -2.47147 0.00019 0.00000 0.02220 0.02219 -2.44928 D76 -2.46734 0.00011 0.00000 0.02174 0.02174 -2.44560 D77 -0.35134 0.00006 0.00000 0.02200 0.02200 -0.32934 D78 1.66875 0.00004 0.00000 0.02181 0.02182 1.69057 D79 1.77721 0.00003 0.00000 0.02005 0.02004 1.79725 D80 -2.38997 -0.00001 0.00000 0.02031 0.02029 -2.36968 D81 -0.36988 -0.00004 0.00000 0.02012 0.02011 -0.34977 D82 0.92502 0.00009 0.00000 -0.01350 -0.01353 0.91149 D83 -1.19273 -0.00003 0.00000 -0.01553 -0.01554 -1.20826 D84 3.06757 0.00000 0.00000 -0.01382 -0.01384 3.05373 D85 -1.18709 0.00007 0.00000 -0.01325 -0.01327 -1.20036 D86 2.97835 -0.00005 0.00000 -0.01528 -0.01528 2.96308 D87 0.95546 -0.00002 0.00000 -0.01357 -0.01357 0.94188 D88 3.07395 0.00008 0.00000 -0.01260 -0.01263 3.06132 D89 0.95620 -0.00004 0.00000 -0.01463 -0.01464 0.94157 D90 -1.06669 -0.00001 0.00000 -0.01292 -0.01293 -1.07963 Item Value Threshold Converged? Maximum Force 0.001811 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.080272 0.001800 NO RMS Displacement 0.014936 0.001200 NO Predicted change in Energy=-5.681967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101446 -0.035363 0.326815 2 6 0 -1.201704 0.707149 1.017072 3 6 0 -1.663701 1.930814 0.508447 4 6 0 -0.861726 2.816181 -0.386453 5 6 0 0.513475 2.202161 -0.699955 6 6 0 0.401232 0.687841 -0.935373 7 1 0 0.743252 -0.188225 1.030761 8 1 0 -1.458798 0.336301 2.004782 9 1 0 -1.420722 2.994119 -1.328088 10 1 0 0.952384 2.694810 -1.585932 11 1 0 1.380165 0.276201 -1.239743 12 1 0 -0.457460 -1.052651 0.061058 13 1 0 -0.293443 0.495356 -1.775634 14 1 0 1.208464 2.395584 0.139684 15 1 0 -0.737378 3.811398 0.085612 16 6 0 -4.041717 3.094667 0.608694 17 6 0 -3.008827 2.060054 0.851077 18 6 0 -3.511413 0.738888 1.092955 19 6 0 -3.902236 0.058349 -0.181873 20 6 0 -4.637911 1.142130 -1.040003 21 6 0 -5.131672 2.388838 -0.261801 22 1 0 -4.494091 3.471417 1.544095 23 1 0 -4.102243 0.519559 1.970288 24 1 0 -3.045082 -0.337163 -0.754466 25 1 0 -3.940358 1.479580 -1.829555 26 1 0 -5.962918 2.085657 0.401342 27 1 0 -3.621895 3.971090 0.085171 28 1 0 -5.548380 3.115030 -0.980589 29 1 0 -5.498037 0.676981 -1.550380 30 1 0 -4.566681 -0.799624 0.018453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496110 0.000000 3 C 2.517833 1.403388 0.000000 4 C 3.036129 2.556068 1.492610 0.000000 5 C 2.537498 2.850453 2.504787 1.538337 0.000000 6 C 1.539100 2.526226 2.809546 2.534997 1.536616 7 H 1.110144 2.141200 3.249087 3.689296 2.960088 8 H 2.190003 1.085908 2.196242 3.496327 3.832349 9 H 3.695531 3.282983 2.136004 1.109421 2.182399 10 H 3.496140 3.920015 3.437151 2.178181 1.104671 11 H 2.178611 3.456151 3.880597 3.493663 2.179873 12 H 1.110067 2.136529 3.249037 3.915554 3.480756 13 H 2.176882 2.944317 3.025751 2.763874 2.172875 14 H 2.767739 3.070754 2.932802 2.177017 1.106985 15 H 3.906426 3.274077 2.138565 1.108497 2.184352 16 C 5.040067 3.732652 2.649446 3.343683 4.822748 17 C 3.621945 2.263537 1.394081 2.590994 3.851299 18 C 3.579708 2.311173 2.275165 3.677586 4.642781 19 C 3.835825 3.025109 2.998951 4.110012 4.935873 20 C 4.882028 4.028435 3.444655 4.182003 5.270301 21 C 5.614837 4.461865 3.581884 4.293088 5.665202 22 H 5.751053 4.331137 3.384839 4.165384 5.632272 23 H 4.360656 3.058911 3.174131 4.618404 5.591619 24 H 3.150435 2.761698 2.940558 3.853058 4.372009 25 H 4.656418 4.024943 3.294394 3.653358 4.651317 26 H 6.233870 4.994854 4.303338 5.213104 6.570395 27 H 5.338878 4.168822 2.859443 3.028990 4.565831 28 H 6.426770 5.355570 4.325543 4.733607 6.136625 29 H 5.757993 5.005117 4.529127 5.237011 6.260006 30 H 4.540651 3.819774 4.015306 5.192754 5.944309 6 7 8 9 10 6 C 0.000000 7 H 2.179484 0.000000 8 H 3.496828 2.464319 0.000000 9 H 2.965242 4.513786 4.263035 0.000000 10 H 2.180578 3.899065 4.926417 2.405764 0.000000 11 H 1.104717 2.403443 4.311643 3.903825 2.480426 12 H 2.181637 1.768973 2.590353 4.385653 4.329399 13 H 1.107095 3.068854 3.959153 2.777566 2.534890 14 H 2.173421 2.772455 3.851431 3.070051 1.769989 15 H 3.477852 4.368359 4.034844 1.770156 2.626047 16 C 5.283630 5.818200 4.028538 3.260498 5.469671 17 C 4.086915 4.377801 2.589392 2.853649 4.693944 18 C 4.407438 4.354949 2.281827 3.913886 5.561254 19 C 4.414052 4.807477 3.290761 4.011292 5.699968 20 C 5.060661 5.917333 4.475135 3.723326 5.827542 21 C 5.827531 6.544211 4.779154 3.908258 6.233993 22 H 6.153068 6.409856 4.387960 4.233538 6.329634 23 H 5.362133 4.986230 2.650014 4.918667 6.551920 24 H 3.600060 4.190547 3.253198 3.750336 5.085658 25 H 4.502867 5.735781 4.708224 2.982258 5.047282 26 H 6.651549 7.109109 5.091008 4.944469 7.220923 27 H 5.292144 6.103159 4.644953 2.792299 5.034432 28 H 6.425821 7.385232 5.775678 4.144024 6.542396 29 H 5.931249 6.809152 5.391724 4.695001 6.758759 30 H 5.272807 5.440033 3.859374 5.109082 6.726455 11 12 13 14 15 11 H 0.000000 12 H 2.614345 0.000000 13 H 1.770924 2.407627 0.000000 14 H 2.534578 3.830380 3.087884 0.000000 15 H 4.328762 4.872159 3.828505 2.407022 0.000000 16 C 6.384142 5.508816 5.146940 5.317244 3.421400 17 C 5.178505 4.101528 4.089156 4.290012 2.968607 18 C 5.439034 3.687960 4.317805 5.092210 4.260321 19 C 5.391689 3.627646 3.969186 5.628971 4.916631 20 C 6.083336 4.848255 4.453524 6.094498 4.858617 21 C 6.915463 5.813462 5.411601 6.352838 4.631867 22 H 7.243345 6.241873 6.125601 5.970672 4.044212 23 H 6.357698 4.404707 5.342235 5.922346 5.070555 24 H 4.493831 2.805849 3.050801 5.134204 4.820974 25 H 5.486708 4.702892 3.777776 5.588142 4.400492 26 H 7.738744 6.346246 6.277837 7.182843 5.512181 27 H 6.358318 5.937357 5.159643 5.081098 2.888934 28 H 7.492052 6.661236 5.925298 6.886766 4.976691 29 H 6.896868 5.567385 5.212631 7.126504 5.930001 30 H 6.172960 4.117224 4.812098 6.601238 5.994131 16 17 18 19 20 16 C 0.000000 17 C 1.481903 0.000000 18 C 2.462809 1.434077 0.000000 19 C 3.140649 2.423218 1.497017 0.000000 20 C 2.624128 2.659451 2.445631 1.565946 0.000000 21 C 1.563316 2.419311 2.680100 2.636111 1.550380 22 H 1.105241 2.162922 2.938690 3.870180 3.481928 23 H 2.913552 2.195750 1.080231 2.210093 3.120318 24 H 3.824780 2.885434 2.188222 1.104086 2.192475 25 H 2.926403 2.896634 3.045272 2.176283 1.106276 26 H 2.179934 2.988239 2.881318 2.948988 2.173330 27 H 1.103832 2.148145 3.387472 3.931850 3.209567 28 H 2.190038 3.304134 3.754314 3.562448 2.173664 29 H 3.553543 3.725057 3.307223 2.191369 1.103025 30 H 3.973597 3.361239 2.152943 1.103510 2.212648 21 22 23 24 25 21 C 0.000000 22 H 2.199943 0.000000 23 H 3.088066 3.008098 0.000000 24 H 3.468091 4.678493 3.045627 0.000000 25 H 2.168832 3.956710 3.922583 2.293009 0.000000 26 H 1.105734 2.320273 2.894195 3.964810 3.071642 27 H 2.214348 1.771682 3.962003 4.427047 3.158357 28 H 1.103475 2.759088 4.187536 4.270278 2.445644 29 H 2.173732 4.288654 3.790531 2.771093 1.774392 30 H 3.250238 4.535929 2.401168 1.768202 3.000364 26 27 28 29 30 26 H 0.000000 27 H 3.022452 0.000000 28 H 1.772339 2.362208 0.000000 29 H 2.451469 4.128691 2.504252 0.000000 30 H 3.228146 4.863824 4.157684 2.347130 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308464 -1.275786 -0.306118 2 6 0 -1.084579 -0.749939 -0.987247 3 6 0 -0.507970 0.462859 -0.579643 4 6 0 -1.248837 1.532312 0.151979 5 6 0 -2.705891 1.121355 0.425088 6 6 0 -2.795595 -0.358347 0.829592 7 1 0 -3.120295 -1.410624 -1.051215 8 1 0 -0.814353 -1.259692 -1.907207 9 1 0 -0.731628 1.752321 1.108486 10 1 0 -3.134911 1.760469 1.217409 11 1 0 -3.834696 -0.616386 1.101772 12 1 0 -2.097456 -2.289727 0.093444 13 1 0 -2.183288 -0.531156 1.735614 14 1 0 -3.318432 1.295197 -0.480443 15 1 0 -1.220318 2.473905 -0.432278 16 6 0 1.996766 1.325309 -0.624827 17 6 0 0.861464 0.395643 -0.831822 18 6 0 1.211720 -0.993709 -0.891819 19 6 0 1.436104 -1.562722 0.474540 20 6 0 2.244918 -0.479060 1.264277 21 6 0 2.935561 0.603970 0.396099 22 1 0 2.549137 1.536653 -1.558518 23 1 0 1.824301 -1.379689 -1.693481 24 1 0 0.502984 -1.787868 1.020070 25 1 0 1.546601 0.025607 1.958187 26 1 0 3.762679 0.132317 -0.166100 27 1 0 1.656321 2.298923 -0.231611 28 1 0 3.393092 1.355504 1.062072 29 1 0 3.007997 -0.978105 1.885026 30 1 0 2.001083 -2.508956 0.418180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7323227 0.6670374 0.5966499 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 416.5772236273 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001251 0.000233 -0.000200 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903832853409E-01 A.U. after 15 cycles NFock= 14 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 0.000359005 -0.000076043 -0.000333066 2 6 0.000241194 0.000521937 -0.000350272 3 6 0.000102488 -0.000552745 0.000990542 4 6 0.000390118 0.000097781 -0.000317983 5 6 0.000082245 -0.000207315 -0.000142779 6 6 -0.000007197 0.000149055 0.000101074 7 1 -0.000030496 0.000028121 0.000044048 8 1 -0.000309268 0.000171322 -0.000004449 9 1 -0.000085290 -0.000017014 -0.000037720 10 1 0.000059309 -0.000073015 0.000001039 11 1 -0.000037654 0.000026453 -0.000056662 12 1 0.000098320 0.000078374 -0.000067770 13 1 -0.000002440 0.000042550 0.000100788 14 1 -0.000051974 -0.000001934 0.000027724 15 1 0.000012396 -0.000064712 0.000000881 16 6 -0.000137629 -0.000231577 0.000072838 17 6 -0.000696774 -0.000917007 0.000376098 18 6 -0.000442978 0.000994617 -0.000609425 19 6 -0.000018209 0.000184373 0.000214416 20 6 0.000205314 0.000033589 -0.000094891 21 6 -0.000083135 0.000029964 0.000026058 22 1 0.000082364 0.000192733 -0.000030921 23 1 0.000241102 -0.000207165 0.000169283 24 1 0.000045453 -0.000070570 0.000107944 25 1 -0.000076218 -0.000013235 -0.000080787 26 1 -0.000013269 -0.000072057 -0.000023250 27 1 0.000114492 -0.000086759 -0.000131283 28 1 0.000021827 0.000066687 0.000054708 29 1 -0.000010798 -0.000060172 0.000070825 30 1 -0.000052299 0.000033764 -0.000077009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994617 RMS 0.000259772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791512 RMS 0.000162361 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 14 15 16 20 21 23 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 --- -0.09355 0.00090 0.00137 0.00288 0.00401 Eigenvalues --- 0.00901 0.01134 0.01472 0.02003 0.02463 Eigenvalues --- 0.02635 0.03011 0.03050 0.03056 0.03137 Eigenvalues --- 0.03163 0.03246 0.03309 0.03335 0.03386 Eigenvalues --- 0.03417 0.03837 0.04039 0.04111 0.04551 Eigenvalues --- 0.04705 0.05871 0.05882 0.06583 0.06643 Eigenvalues --- 0.06832 0.06850 0.06874 0.07204 0.07373 Eigenvalues --- 0.07400 0.07482 0.07585 0.08398 0.08857 Eigenvalues --- 0.08915 0.09476 0.09579 0.09635 0.10177 Eigenvalues --- 0.11332 0.12676 0.13617 0.14336 0.15217 Eigenvalues --- 0.16447 0.16667 0.23753 0.24176 0.24480 Eigenvalues --- 0.24548 0.25086 0.25251 0.25402 0.25413 Eigenvalues --- 0.25432 0.25434 0.25455 0.25474 0.25749 Eigenvalues --- 0.26102 0.26978 0.27068 0.27314 0.27456 Eigenvalues --- 0.27494 0.31498 0.31880 0.34554 0.34633 Eigenvalues --- 0.34769 0.35093 0.38026 0.38437 0.41158 Eigenvalues --- 0.41745 0.47438 0.47735 0.76562 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35847 -0.30161 -0.22818 -0.22813 0.21781 D65 D64 D23 D66 D67 1 -0.20132 -0.19617 0.17298 -0.16936 0.16324 RFO step: Lambda0=1.017572534D-05 Lambda=-3.39593248D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00641242 RMS(Int)= 0.00001790 Iteration 2 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82724 0.00048 0.00000 0.00090 0.00090 2.82814 R2 2.90848 -0.00021 0.00000 -0.00073 -0.00074 2.90774 R3 2.09787 0.00000 0.00000 0.00012 0.00012 2.09799 R4 2.09772 -0.00009 0.00000 -0.00049 -0.00049 2.09723 R5 2.65202 -0.00056 0.00000 -0.00023 -0.00023 2.65179 R6 2.05207 0.00001 0.00000 0.00022 0.00022 2.05229 R7 2.82062 0.00056 0.00000 0.00197 0.00197 2.82260 R8 2.63443 0.00079 0.00000 -0.00047 -0.00047 2.63396 R9 2.90704 0.00002 0.00000 0.00014 0.00014 2.90717 R10 2.09650 0.00007 0.00000 0.00028 0.00028 2.09678 R11 2.09476 -0.00006 0.00000 -0.00028 -0.00028 2.09447 R12 2.90378 -0.00039 0.00000 -0.00114 -0.00114 2.90264 R13 2.08753 -0.00001 0.00000 -0.00005 -0.00005 2.08748 R14 2.09190 -0.00001 0.00000 0.00002 0.00002 2.09191 R15 2.08761 -0.00003 0.00000 -0.00016 -0.00016 2.08745 R16 2.09211 -0.00008 0.00000 -0.00004 -0.00004 2.09206 R17 2.80039 -0.00001 0.00000 -0.00008 -0.00008 2.80031 R18 2.95424 -0.00006 0.00000 -0.00050 -0.00050 2.95374 R19 2.08860 0.00001 0.00000 -0.00035 -0.00035 2.08825 R20 2.08594 0.00004 0.00000 0.00082 0.00082 2.08676 R21 2.71001 -0.00068 0.00000 -0.00092 -0.00092 2.70909 R22 2.82895 -0.00018 0.00000 -0.00092 -0.00092 2.82803 R23 2.04134 0.00005 0.00000 0.00024 0.00024 2.04158 R24 2.95921 -0.00012 0.00000 -0.00008 -0.00008 2.95913 R25 2.08642 0.00000 0.00000 0.00030 0.00030 2.08672 R26 2.08533 -0.00001 0.00000 0.00006 0.00006 2.08539 R27 2.92979 -0.00004 0.00000 0.00020 0.00020 2.92999 R28 2.09056 0.00001 0.00000 -0.00034 -0.00034 2.09022 R29 2.08442 0.00000 0.00000 0.00023 0.00023 2.08465 R30 2.08953 0.00002 0.00000 0.00003 0.00003 2.08956 R31 2.08527 0.00000 0.00000 0.00007 0.00007 2.08533 A1 1.96638 0.00007 0.00000 -0.00078 -0.00080 1.96558 A2 1.91277 -0.00003 0.00000 -0.00154 -0.00154 1.91123 A3 1.90648 0.00002 0.00000 0.00156 0.00156 1.90804 A4 1.91368 0.00000 0.00000 0.00085 0.00085 1.91454 A5 1.91668 -0.00009 0.00000 -0.00052 -0.00052 1.91616 A6 1.84382 0.00002 0.00000 0.00052 0.00052 1.84434 A7 2.10322 0.00015 0.00000 0.00028 0.00027 2.10349 A8 2.00895 0.00024 0.00000 0.00306 0.00306 2.01201 A9 2.15255 -0.00038 0.00000 -0.00402 -0.00402 2.14853 A10 2.16231 -0.00041 0.00000 -0.00162 -0.00162 2.16069 A11 1.88536 0.00070 0.00000 0.00044 0.00044 1.88580 A12 2.22786 -0.00030 0.00000 0.00093 0.00093 2.22879 A13 1.94523 0.00024 0.00000 0.00182 0.00181 1.94704 A14 1.91059 -0.00011 0.00000 -0.00108 -0.00108 1.90951 A15 1.91505 -0.00008 0.00000 -0.00080 -0.00080 1.91425 A16 1.91928 -0.00002 0.00000 -0.00013 -0.00013 1.91916 A17 1.92289 -0.00009 0.00000 -0.00030 -0.00030 1.92259 A18 1.84832 0.00005 0.00000 0.00039 0.00039 1.84872 A19 1.93829 0.00000 0.00000 -0.00076 -0.00077 1.93752 A20 1.91838 0.00009 0.00000 0.00077 0.00078 1.91916 A21 1.91445 -0.00006 0.00000 -0.00037 -0.00037 1.91408 A22 1.92372 -0.00007 0.00000 -0.00007 -0.00006 1.92366 A23 1.91162 0.00003 0.00000 0.00053 0.00053 1.91215 A24 1.85559 0.00001 0.00000 -0.00007 -0.00007 1.85552 A25 1.94044 -0.00004 0.00000 -0.00108 -0.00109 1.93935 A26 1.91801 0.00007 0.00000 0.00100 0.00101 1.91902 A27 1.91324 -0.00003 0.00000 -0.00048 -0.00048 1.91276 A28 1.92271 -0.00005 0.00000 0.00087 0.00087 1.92358 A29 1.91076 0.00005 0.00000 -0.00034 -0.00033 1.91043 A30 1.85681 0.00000 0.00000 0.00007 0.00006 1.85688 A31 1.83570 0.00015 0.00000 0.00132 0.00131 1.83701 A32 1.96583 -0.00003 0.00000 0.00186 0.00186 1.96769 A33 1.94638 -0.00010 0.00000 -0.00277 -0.00276 1.94362 A34 1.91750 0.00001 0.00000 0.00170 0.00170 1.91920 A35 1.93859 -0.00004 0.00000 -0.00159 -0.00159 1.93700 A36 1.86128 0.00001 0.00000 -0.00050 -0.00050 1.86078 A37 2.34207 -0.00056 0.00000 -0.00062 -0.00062 2.34145 A38 1.86941 0.00071 0.00000 0.00046 0.00046 1.86988 A39 2.01143 -0.00018 0.00000 0.00037 0.00037 2.01180 A40 1.94622 0.00012 0.00000 -0.00028 -0.00029 1.94593 A41 2.11264 -0.00001 0.00000 0.00160 0.00160 2.11424 A42 2.04489 0.00001 0.00000 0.00142 0.00142 2.04631 A43 1.84906 0.00010 0.00000 0.00065 0.00064 1.84970 A44 1.98429 -0.00014 0.00000 -0.00142 -0.00142 1.98287 A45 1.93483 0.00007 0.00000 0.00100 0.00100 1.93584 A46 1.90546 0.00006 0.00000 0.00101 0.00102 1.90648 A47 1.93340 -0.00010 0.00000 -0.00092 -0.00092 1.93247 A48 1.85780 0.00000 0.00000 -0.00033 -0.00034 1.85747 A49 2.01650 -0.00018 0.00000 -0.00062 -0.00063 2.01587 A50 1.88177 0.00005 0.00000 0.00159 0.00159 1.88336 A51 1.90503 0.00005 0.00000 -0.00122 -0.00122 1.90381 A52 1.88995 0.00010 0.00000 0.00091 0.00092 1.89087 A53 1.89971 0.00003 0.00000 -0.00042 -0.00042 1.89929 A54 1.86511 -0.00003 0.00000 -0.00017 -0.00017 1.86494 A55 2.00480 -0.00009 0.00000 -0.00012 -0.00013 2.00468 A56 1.89018 0.00001 0.00000 0.00079 0.00079 1.89097 A57 1.90590 0.00003 0.00000 -0.00090 -0.00090 1.90501 A58 1.89649 0.00002 0.00000 -0.00039 -0.00038 1.89610 A59 1.89917 0.00004 0.00000 0.00047 0.00047 1.89964 A60 1.86211 -0.00001 0.00000 0.00017 0.00016 1.86227 D1 -0.00646 0.00000 0.00000 -0.00900 -0.00900 -0.01546 D2 -2.94946 0.00000 0.00000 -0.00491 -0.00491 -2.95437 D3 2.12931 0.00004 0.00000 -0.00956 -0.00956 2.11974 D4 -0.81370 0.00003 0.00000 -0.00547 -0.00547 -0.81916 D5 -2.14154 0.00006 0.00000 -0.00892 -0.00892 -2.15046 D6 1.19864 0.00005 0.00000 -0.00483 -0.00482 1.19381 D7 0.72283 0.00007 0.00000 0.00942 0.00942 0.73225 D8 2.85616 0.00003 0.00000 0.01048 0.01048 2.86664 D9 -1.39222 0.00005 0.00000 0.01086 0.01086 -1.38136 D10 -1.41243 0.00005 0.00000 0.01132 0.01133 -1.40110 D11 0.72091 0.00001 0.00000 0.01239 0.01239 0.73330 D12 2.75571 0.00004 0.00000 0.01277 0.01277 2.76848 D13 2.85216 0.00007 0.00000 0.01051 0.01051 2.86267 D14 -1.29770 0.00004 0.00000 0.01157 0.01157 -1.28612 D15 0.73711 0.00006 0.00000 0.01195 0.01195 0.74906 D16 -0.39389 0.00010 0.00000 0.00262 0.00262 -0.39127 D17 2.62387 0.00005 0.00000 0.00070 0.00070 2.62456 D18 2.53221 0.00019 0.00000 -0.00094 -0.00093 2.53129 D19 -0.73321 0.00014 0.00000 -0.00286 -0.00285 -0.73606 D20 0.02152 -0.00002 0.00000 0.00442 0.00442 0.02594 D21 2.14863 0.00004 0.00000 0.00473 0.00473 2.15336 D22 -2.11322 -0.00001 0.00000 0.00413 0.00414 -2.10908 D23 -2.97118 -0.00003 0.00000 0.00683 0.00683 -2.96435 D24 -0.84407 0.00003 0.00000 0.00713 0.00713 -0.83694 D25 1.17726 -0.00002 0.00000 0.00654 0.00654 1.18380 D26 -3.13460 0.00004 0.00000 0.00025 0.00025 -3.13435 D27 -0.39154 0.00002 0.00000 0.00108 0.00108 -0.39047 D28 -0.12287 -0.00002 0.00000 -0.00201 -0.00201 -0.12487 D29 2.62019 -0.00004 0.00000 -0.00118 -0.00118 2.61901 D30 0.70172 0.00002 0.00000 -0.00432 -0.00432 0.69740 D31 2.83514 0.00000 0.00000 -0.00438 -0.00439 2.83076 D32 -1.41380 0.00002 0.00000 -0.00424 -0.00424 -1.41803 D33 -1.42035 0.00001 0.00000 -0.00408 -0.00408 -1.42443 D34 0.71307 -0.00001 0.00000 -0.00415 -0.00415 0.70892 D35 2.74732 0.00001 0.00000 -0.00400 -0.00400 2.74332 D36 2.83194 0.00002 0.00000 -0.00431 -0.00431 2.82763 D37 -1.31782 -0.00001 0.00000 -0.00437 -0.00438 -1.32220 D38 0.71642 0.00002 0.00000 -0.00423 -0.00423 0.71220 D39 -1.09144 0.00007 0.00000 -0.00222 -0.00222 -1.09366 D40 3.06115 0.00003 0.00000 -0.00336 -0.00336 3.05778 D41 1.02506 0.00003 0.00000 -0.00375 -0.00375 1.02132 D42 3.06143 0.00000 0.00000 -0.00264 -0.00264 3.05879 D43 0.93083 -0.00004 0.00000 -0.00378 -0.00378 0.92705 D44 -1.10525 -0.00004 0.00000 -0.00417 -0.00417 -1.10942 D45 1.02574 0.00001 0.00000 -0.00283 -0.00283 1.02292 D46 -1.10486 -0.00002 0.00000 -0.00397 -0.00397 -1.10883 D47 -3.14094 -0.00002 0.00000 -0.00435 -0.00435 3.13789 D48 2.03774 0.00011 0.00000 0.00857 0.00857 2.04632 D49 -0.68133 -0.00001 0.00000 0.00771 0.00770 -0.67362 D50 -2.15731 0.00019 0.00000 0.01250 0.01250 -2.14481 D51 1.40680 0.00008 0.00000 0.01163 0.01163 1.41844 D52 -0.06525 0.00011 0.00000 0.01119 0.01119 -0.05406 D53 -2.78433 0.00000 0.00000 0.01032 0.01032 -2.77400 D54 -0.38546 -0.00001 0.00000 -0.00634 -0.00634 -0.39180 D55 1.73773 -0.00003 0.00000 -0.00633 -0.00633 1.73139 D56 -2.52408 -0.00002 0.00000 -0.00619 -0.00619 -2.53026 D57 -2.50543 -0.00006 0.00000 -0.01026 -0.01026 -2.51569 D58 -0.38225 -0.00009 0.00000 -0.01025 -0.01025 -0.39250 D59 1.63913 -0.00008 0.00000 -0.01010 -0.01010 1.62903 D60 1.72267 -0.00006 0.00000 -0.00973 -0.00973 1.71293 D61 -2.43734 -0.00008 0.00000 -0.00972 -0.00972 -2.44706 D62 -0.41596 -0.00007 0.00000 -0.00957 -0.00957 -0.42553 D63 -1.44970 0.00016 0.00000 -0.00210 -0.00210 -1.45180 D64 2.31855 -0.00005 0.00000 -0.00677 -0.00677 2.31178 D65 1.37918 -0.00001 0.00000 -0.00172 -0.00172 1.37746 D66 -1.13575 -0.00022 0.00000 -0.00638 -0.00638 -1.14214 D67 -0.73084 -0.00008 0.00000 -0.00675 -0.00675 -0.73759 D68 1.36168 -0.00002 0.00000 -0.00589 -0.00589 1.35579 D69 -2.82942 -0.00006 0.00000 -0.00658 -0.00658 -2.83600 D70 1.81065 0.00011 0.00000 -0.00218 -0.00218 1.80847 D71 -2.38001 0.00017 0.00000 -0.00132 -0.00132 -2.38133 D72 -0.28792 0.00013 0.00000 -0.00201 -0.00201 -0.28993 D73 -0.30226 -0.00011 0.00000 0.00722 0.00722 -0.29504 D74 1.81400 -0.00007 0.00000 0.00919 0.00919 1.82318 D75 -2.44928 -0.00006 0.00000 0.00920 0.00920 -2.44008 D76 -2.44560 -0.00004 0.00000 0.00797 0.00797 -2.43763 D77 -0.32934 0.00001 0.00000 0.00994 0.00994 -0.31940 D78 1.69057 0.00002 0.00000 0.00995 0.00995 1.70051 D79 1.79725 -0.00002 0.00000 0.00831 0.00831 1.80555 D80 -2.36968 0.00002 0.00000 0.01027 0.01027 -2.35941 D81 -0.34977 0.00003 0.00000 0.01029 0.01028 -0.33949 D82 0.91149 -0.00005 0.00000 -0.00146 -0.00146 0.91002 D83 -1.20826 -0.00002 0.00000 -0.00211 -0.00211 -1.21038 D84 3.05373 -0.00005 0.00000 -0.00235 -0.00236 3.05137 D85 -1.20036 -0.00007 0.00000 -0.00379 -0.00379 -1.20415 D86 2.96308 -0.00004 0.00000 -0.00444 -0.00444 2.95863 D87 0.94188 -0.00006 0.00000 -0.00469 -0.00469 0.93720 D88 3.06132 -0.00010 0.00000 -0.00386 -0.00386 3.05746 D89 0.94157 -0.00007 0.00000 -0.00451 -0.00451 0.93706 D90 -1.07963 -0.00009 0.00000 -0.00475 -0.00475 -1.08438 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.027230 0.001800 NO RMS Displacement 0.006411 0.001200 NO Predicted change in Energy=-1.196455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098068 -0.033898 0.330601 2 6 0 -1.201893 0.706472 1.018494 3 6 0 -1.663142 1.930795 0.511103 4 6 0 -0.857527 2.816540 -0.381893 5 6 0 0.515794 2.200316 -0.699638 6 6 0 0.399280 0.686864 -0.934617 7 1 0 0.747232 -0.178130 1.035747 8 1 0 -1.462112 0.338070 2.006431 9 1 0 -1.417357 2.999368 -1.322271 10 1 0 0.953468 2.691807 -1.586835 11 1 0 1.374998 0.272652 -1.245440 12 1 0 -0.447616 -1.054191 0.068895 13 1 0 -0.301506 0.496233 -1.770181 14 1 0 1.213315 2.392639 0.138163 15 1 0 -0.729775 3.809394 0.093874 16 6 0 -4.041030 3.094023 0.605182 17 6 0 -3.009181 2.058895 0.849533 18 6 0 -3.512188 0.737903 1.088582 19 6 0 -3.901296 0.060060 -0.187634 20 6 0 -4.644494 1.142172 -1.041301 21 6 0 -5.135119 2.387964 -0.259446 22 1 0 -4.488830 3.479590 1.538970 23 1 0 -4.100787 0.514658 1.966582 24 1 0 -3.041909 -0.328928 -0.761654 25 1 0 -3.954767 1.480181 -1.837216 26 1 0 -5.962756 2.083260 0.407527 27 1 0 -3.618829 3.965354 0.074209 28 1 0 -5.555844 3.114971 -0.975119 29 1 0 -5.508052 0.674501 -1.543785 30 1 0 -4.560880 -0.802406 0.009599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496587 0.000000 3 C 2.518343 1.403268 0.000000 4 C 3.034703 2.555789 1.493654 0.000000 5 C 2.535731 2.852016 2.507249 1.538410 0.000000 6 C 1.538710 2.525625 2.809102 2.533889 1.536011 7 H 1.110210 2.140539 3.245415 3.681441 2.953326 8 H 2.192574 1.086026 2.193898 3.494629 3.834434 9 H 3.697730 3.283744 2.136239 1.109570 2.182482 10 H 3.494533 3.921081 3.439060 2.178795 1.104645 11 H 2.178945 3.457450 3.881388 3.493028 2.179912 12 H 1.109808 2.137898 3.253182 3.918393 3.480032 13 H 2.176169 2.937959 3.019317 2.760494 2.172082 14 H 2.764930 3.074308 2.937072 2.176819 1.106994 15 H 3.902049 3.271994 2.138782 1.108347 2.184087 16 C 5.040459 3.732550 2.648831 3.344548 4.823475 17 C 3.622658 2.263601 1.393832 2.592306 3.852970 18 C 3.581400 2.311572 2.274960 3.678349 4.643385 19 C 3.839523 3.026445 2.999536 4.111016 4.934930 20 C 4.892366 4.035355 3.452585 4.192785 5.278728 21 C 5.620094 4.464394 3.585718 4.300751 5.671137 22 H 5.751829 4.331862 3.382276 4.161214 5.629757 23 H 4.358796 3.056019 3.172693 4.618737 5.591332 24 H 3.153770 2.761637 2.937219 3.848339 4.365566 25 H 4.676109 4.041290 3.311978 3.673788 4.668897 26 H 6.235611 4.993461 4.303564 5.217686 6.573517 27 H 5.334370 4.165761 2.855699 3.025324 4.561721 28 H 6.434873 5.360247 4.331773 4.745014 6.146321 29 H 5.769149 5.010918 4.536978 5.250305 6.271157 30 H 4.539861 3.818033 4.014820 5.192770 5.940705 6 7 8 9 10 6 C 0.000000 7 H 2.179821 0.000000 8 H 3.498028 2.467770 0.000000 9 H 2.966163 4.510232 4.262014 0.000000 10 H 2.179980 3.893201 4.928150 2.405286 0.000000 11 H 1.104630 2.408549 4.316032 3.903604 2.479223 12 H 2.180721 1.769166 2.592612 4.393983 4.328624 13 H 1.107072 3.070481 3.954089 2.776946 2.535571 14 H 2.173288 2.762561 3.856110 3.069434 1.769927 15 H 3.476026 4.355344 4.030420 1.770418 2.628135 16 C 5.280317 5.815482 4.026114 3.256945 5.469162 17 C 4.084516 4.376026 2.587098 2.852214 4.694577 18 C 4.404034 4.357129 2.281475 3.913406 5.560367 19 C 4.409742 4.812713 3.292541 4.012092 5.696718 20 C 5.065406 5.926891 4.479152 3.733970 5.834051 21 C 5.829166 6.547093 4.777787 3.914737 6.239005 22 H 6.149111 6.406910 4.387333 4.225075 6.325335 23 H 5.356978 4.984947 2.644878 4.918448 6.550744 24 H 3.592148 4.196544 3.256215 3.745799 5.076298 25 H 4.516831 5.754365 4.721373 3.001924 5.061769 26 H 6.650322 7.108621 5.085075 4.948950 7.223709 27 H 5.283127 6.095531 4.641346 2.780245 5.028607 28 H 6.431240 7.390323 5.775765 4.154630 6.551672 29 H 5.938670 6.819791 5.393222 4.710399 6.769241 30 H 5.264281 5.442311 3.858806 5.109706 6.720578 11 12 13 14 15 11 H 0.000000 12 H 2.609581 0.000000 13 H 1.770877 2.409848 0.000000 14 H 2.536699 3.826765 3.087526 0.000000 15 H 4.328091 4.871827 3.825592 2.405152 0.000000 16 C 6.381088 5.514336 5.135650 5.321484 3.426019 17 C 5.176929 4.106375 4.078764 4.294986 2.971693 18 C 5.435871 3.693638 4.305741 5.096256 4.262080 19 C 5.385483 3.638031 3.956412 5.630836 4.918872 20 C 6.085394 4.865216 4.450848 6.104812 4.871111 21 C 6.915804 5.824854 5.405995 6.360875 4.642452 22 H 7.240294 6.248816 6.114293 5.971447 4.040738 23 H 6.352942 4.405469 5.329003 5.925337 5.072085 24 H 4.483861 2.818896 3.034440 5.130646 4.817011 25 H 5.496792 4.728257 3.784041 5.607475 4.422094 26 H 7.736487 6.354136 6.269834 7.187787 5.519240 27 H 6.349474 5.937377 5.142101 5.082041 2.893327 28 H 7.495893 6.675767 5.924355 6.898020 4.991584 29 H 6.901222 5.585438 5.214514 7.138468 5.944864 30 H 6.161616 4.121389 4.795451 6.600468 5.996096 16 17 18 19 20 16 C 0.000000 17 C 1.481860 0.000000 18 C 2.462651 1.433590 0.000000 19 C 3.138951 2.422173 1.496530 0.000000 20 C 2.623889 2.662683 2.445802 1.565904 0.000000 21 C 1.563052 2.420275 2.678392 2.635643 1.550486 22 H 1.105055 2.164037 2.945085 3.875505 3.485047 23 H 2.917209 2.196377 1.080357 2.210679 3.120377 24 H 3.818779 2.880745 2.186929 1.104245 2.193311 25 H 2.928691 2.906486 3.050761 2.177320 1.106098 26 H 2.180307 2.986565 2.877344 2.949097 2.173147 27 H 1.104266 2.146481 3.384784 3.924241 3.204170 28 H 2.189166 3.306076 3.753111 3.562323 2.174138 29 H 3.553068 3.726777 3.304065 2.190513 1.103150 30 H 3.975817 3.361592 2.153256 1.103540 2.211960 21 22 23 24 25 21 C 0.000000 22 H 2.200827 0.000000 23 H 3.087769 3.020638 0.000000 24 H 3.466300 4.678809 3.045674 0.000000 25 H 2.169483 3.959986 3.927140 2.294126 0.000000 26 H 1.105749 2.324298 2.891037 3.964465 3.071578 27 H 2.213283 1.771551 3.964929 4.412749 3.153170 28 H 1.103511 2.755379 4.187174 4.269177 2.445239 29 H 2.173605 4.290771 3.785316 2.774970 1.774236 30 H 3.252783 4.547489 2.403357 1.768130 2.998050 26 27 28 29 30 26 H 0.000000 27 H 3.024463 0.000000 28 H 1.772489 2.361412 0.000000 29 H 2.449281 4.125140 2.506304 0.000000 30 H 3.232750 4.860367 4.159985 2.343372 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311549 -1.274141 -0.309688 2 6 0 -1.085568 -0.748968 -0.988611 3 6 0 -0.509285 0.463784 -0.580821 4 6 0 -1.252869 1.532248 0.151620 5 6 0 -2.708128 1.118521 0.430466 6 6 0 -2.792585 -0.361653 0.832065 7 1 0 -3.123806 -1.399306 -1.056106 8 1 0 -0.813039 -1.254881 -1.910149 9 1 0 -0.732937 1.755148 1.106152 10 1 0 -3.135235 1.754883 1.225994 11 1 0 -3.828785 -0.622627 1.112046 12 1 0 -2.106302 -2.291470 0.083489 13 1 0 -2.172466 -0.535447 1.732541 14 1 0 -3.324670 1.293353 -0.472166 15 1 0 -1.228785 2.472593 -0.434557 16 6 0 1.994611 1.327008 -0.621527 17 6 0 0.860339 0.396617 -0.830596 18 6 0 1.211104 -0.992091 -0.890879 19 6 0 1.435987 -1.560629 0.475061 20 6 0 2.253117 -0.481300 1.262084 21 6 0 2.939355 0.602581 0.391289 22 1 0 2.542141 1.549664 -1.555220 23 1 0 1.820057 -1.380088 -1.694500 24 1 0 0.502149 -1.780172 1.021964 25 1 0 1.563043 0.022258 1.964708 26 1 0 3.762304 0.130669 -0.176809 27 1 0 1.651030 2.295889 -0.218260 28 1 0 3.401865 1.352944 1.055199 29 1 0 3.020708 -0.985124 1.873561 30 1 0 1.995556 -2.510143 0.419335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335364 0.6662042 0.5961041 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 416.5298678769 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000779 -0.000495 -0.000157 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903700692632E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 0.000009858 -0.000036454 0.000091956 2 6 0.000216798 0.000374078 -0.000111320 3 6 0.000680219 -0.000198891 0.000092720 4 6 -0.000122628 0.000025903 -0.000109094 5 6 -0.000029099 0.000033632 0.000018806 6 6 0.000007683 -0.000023849 0.000007229 7 1 0.000012729 -0.000017113 -0.000025717 8 1 -0.000060612 -0.000166804 -0.000119205 9 1 -0.000015276 -0.000011951 0.000024946 10 1 0.000005866 0.000005977 0.000007221 11 1 -0.000002843 0.000006137 -0.000012316 12 1 -0.000001621 0.000018355 0.000016445 13 1 -0.000004992 -0.000017868 -0.000003401 14 1 -0.000015876 -0.000007948 0.000016008 15 1 0.000005899 -0.000007292 0.000005429 16 6 -0.000010185 0.000054222 -0.000100313 17 6 -0.000609668 -0.000273730 0.000346420 18 6 -0.000264194 0.000385346 -0.000181709 19 6 0.000015956 -0.000100825 0.000031359 20 6 0.000078348 0.000041730 0.000013956 21 6 -0.000011001 0.000023677 -0.000014918 22 1 0.000023835 0.000063159 -0.000014765 23 1 0.000126317 -0.000069346 0.000016907 24 1 -0.000029839 -0.000027301 0.000021953 25 1 -0.000008476 -0.000012416 -0.000005138 26 1 0.000014188 -0.000032208 0.000008213 27 1 0.000040112 -0.000058138 -0.000038043 28 1 -0.000026418 0.000005424 0.000024857 29 1 -0.000000830 0.000003179 0.000016342 30 1 -0.000024248 0.000021313 -0.000024830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680219 RMS 0.000137078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689144 RMS 0.000090998 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 14 15 16 20 21 23 24 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 --- -0.09060 0.00068 0.00155 0.00312 0.00406 Eigenvalues --- 0.00902 0.01113 0.01469 0.01999 0.02465 Eigenvalues --- 0.02609 0.03003 0.03049 0.03055 0.03133 Eigenvalues --- 0.03160 0.03227 0.03309 0.03329 0.03384 Eigenvalues --- 0.03417 0.03834 0.04039 0.04109 0.04549 Eigenvalues --- 0.04700 0.05861 0.05879 0.06569 0.06643 Eigenvalues --- 0.06827 0.06843 0.06874 0.07208 0.07373 Eigenvalues --- 0.07399 0.07481 0.07587 0.08402 0.08857 Eigenvalues --- 0.08922 0.09478 0.09579 0.09644 0.10180 Eigenvalues --- 0.11249 0.12669 0.13653 0.14331 0.15215 Eigenvalues --- 0.16447 0.16661 0.23718 0.24177 0.24483 Eigenvalues --- 0.24548 0.25082 0.25251 0.25402 0.25413 Eigenvalues --- 0.25432 0.25434 0.25455 0.25474 0.25729 Eigenvalues --- 0.26105 0.26987 0.27068 0.27260 0.27454 Eigenvalues --- 0.27492 0.31498 0.31872 0.34559 0.34634 Eigenvalues --- 0.34772 0.35099 0.38023 0.38434 0.41171 Eigenvalues --- 0.41802 0.47449 0.47739 0.76553 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35829 -0.29985 -0.22969 -0.22698 0.21805 D65 D64 D67 D68 D23 1 -0.20161 -0.19050 0.17827 0.17469 0.16909 RFO step: Lambda0=3.542461189D-06 Lambda=-9.14031209D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00559158 RMS(Int)= 0.00001365 Iteration 2 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82814 -0.00001 0.00000 0.00003 0.00003 2.82817 R2 2.90774 -0.00002 0.00000 0.00009 0.00009 2.90783 R3 2.09799 0.00000 0.00000 0.00009 0.00009 2.09809 R4 2.09723 -0.00002 0.00000 -0.00032 -0.00032 2.09691 R5 2.65179 -0.00013 0.00000 0.00023 0.00023 2.65203 R6 2.05229 -0.00004 0.00000 -0.00011 -0.00011 2.05218 R7 2.82260 -0.00003 0.00000 -0.00050 -0.00050 2.82210 R8 2.63396 0.00069 0.00000 0.00065 0.00065 2.63461 R9 2.90717 -0.00003 0.00000 0.00016 0.00016 2.90734 R10 2.09678 -0.00002 0.00000 -0.00010 -0.00010 2.09669 R11 2.09447 0.00000 0.00000 0.00007 0.00007 2.09454 R12 2.90264 0.00000 0.00000 0.00049 0.00049 2.90313 R13 2.08748 0.00000 0.00000 -0.00004 -0.00004 2.08744 R14 2.09191 0.00000 0.00000 -0.00003 -0.00003 2.09188 R15 2.08745 0.00000 0.00000 -0.00012 -0.00012 2.08733 R16 2.09206 0.00001 0.00000 0.00007 0.00007 2.09214 R17 2.80031 0.00004 0.00000 0.00032 0.00032 2.80063 R18 2.95374 -0.00003 0.00000 -0.00037 -0.00037 2.95337 R19 2.08825 0.00000 0.00000 -0.00023 -0.00023 2.08802 R20 2.08676 -0.00001 0.00000 0.00025 0.00025 2.08701 R21 2.70909 -0.00017 0.00000 -0.00021 -0.00021 2.70888 R22 2.82803 0.00001 0.00000 -0.00010 -0.00010 2.82793 R23 2.04158 -0.00004 0.00000 0.00003 0.00003 2.04160 R24 2.95913 -0.00002 0.00000 0.00000 0.00000 2.95914 R25 2.08672 -0.00003 0.00000 -0.00017 -0.00017 2.08655 R26 2.08539 -0.00001 0.00000 -0.00009 -0.00009 2.08529 R27 2.92999 -0.00002 0.00000 0.00001 0.00001 2.93001 R28 2.09022 -0.00001 0.00000 -0.00020 -0.00020 2.09002 R29 2.08465 -0.00001 0.00000 0.00007 0.00007 2.08472 R30 2.08956 0.00000 0.00000 0.00012 0.00012 2.08969 R31 2.08533 0.00000 0.00000 -0.00012 -0.00012 2.08522 A1 1.96558 -0.00003 0.00000 -0.00151 -0.00152 1.96406 A2 1.91123 0.00002 0.00000 -0.00004 -0.00004 1.91119 A3 1.90804 0.00001 0.00000 0.00099 0.00099 1.90903 A4 1.91454 0.00002 0.00000 -0.00053 -0.00053 1.91401 A5 1.91616 -0.00001 0.00000 0.00114 0.00115 1.91731 A6 1.84434 -0.00001 0.00000 0.00006 0.00006 1.84440 A7 2.10349 0.00008 0.00000 -0.00044 -0.00045 2.10305 A8 2.01201 -0.00014 0.00000 -0.00181 -0.00181 2.01020 A9 2.14853 0.00007 0.00000 0.00235 0.00235 2.15088 A10 2.16069 -0.00004 0.00000 0.00122 0.00121 2.16190 A11 1.88580 0.00046 0.00000 -0.00074 -0.00074 1.88506 A12 2.22879 -0.00042 0.00000 -0.00058 -0.00058 2.22821 A13 1.94704 0.00001 0.00000 -0.00043 -0.00043 1.94660 A14 1.90951 -0.00002 0.00000 0.00049 0.00050 1.91001 A15 1.91425 -0.00001 0.00000 0.00000 0.00001 1.91426 A16 1.91916 0.00004 0.00000 -0.00007 -0.00007 1.91909 A17 1.92259 -0.00003 0.00000 -0.00012 -0.00012 1.92247 A18 1.84872 0.00001 0.00000 0.00016 0.00016 1.84888 A19 1.93752 0.00001 0.00000 0.00013 0.00013 1.93765 A20 1.91916 0.00000 0.00000 -0.00016 -0.00016 1.91900 A21 1.91408 -0.00001 0.00000 -0.00001 -0.00001 1.91407 A22 1.92366 0.00000 0.00000 0.00012 0.00012 1.92378 A23 1.91215 0.00000 0.00000 -0.00013 -0.00012 1.91202 A24 1.85552 0.00001 0.00000 0.00005 0.00005 1.85557 A25 1.93935 -0.00002 0.00000 -0.00108 -0.00109 1.93826 A26 1.91902 0.00001 0.00000 0.00042 0.00043 1.91944 A27 1.91276 0.00000 0.00000 0.00007 0.00007 1.91283 A28 1.92358 0.00001 0.00000 0.00040 0.00040 1.92399 A29 1.91043 0.00000 0.00000 0.00017 0.00017 1.91060 A30 1.85688 -0.00001 0.00000 0.00008 0.00008 1.85695 A31 1.83701 0.00003 0.00000 0.00029 0.00028 1.83728 A32 1.96769 0.00001 0.00000 0.00082 0.00083 1.96852 A33 1.94362 -0.00005 0.00000 -0.00112 -0.00111 1.94250 A34 1.91920 -0.00003 0.00000 0.00081 0.00081 1.92001 A35 1.93700 0.00003 0.00000 -0.00092 -0.00092 1.93608 A36 1.86078 0.00001 0.00000 0.00010 0.00010 1.86088 A37 2.34145 -0.00044 0.00000 -0.00123 -0.00123 2.34023 A38 1.86988 0.00046 0.00000 -0.00033 -0.00032 1.86955 A39 2.01180 -0.00005 0.00000 0.00139 0.00138 2.01318 A40 1.94593 0.00010 0.00000 0.00105 0.00105 1.94698 A41 2.11424 -0.00004 0.00000 -0.00001 -0.00001 2.11423 A42 2.04631 -0.00002 0.00000 -0.00030 -0.00030 2.04601 A43 1.84970 -0.00004 0.00000 -0.00072 -0.00072 1.84898 A44 1.98287 0.00000 0.00000 -0.00013 -0.00013 1.98274 A45 1.93584 0.00004 0.00000 0.00067 0.00068 1.93651 A46 1.90648 0.00001 0.00000 0.00038 0.00038 1.90686 A47 1.93247 0.00000 0.00000 -0.00022 -0.00021 1.93226 A48 1.85747 -0.00001 0.00000 0.00001 0.00001 1.85748 A49 2.01587 0.00000 0.00000 -0.00015 -0.00015 2.01572 A50 1.88336 -0.00001 0.00000 0.00032 0.00032 1.88368 A51 1.90381 0.00001 0.00000 -0.00028 -0.00027 1.90353 A52 1.89087 0.00003 0.00000 0.00067 0.00067 1.89154 A53 1.89929 -0.00002 0.00000 -0.00059 -0.00059 1.89870 A54 1.86494 0.00000 0.00000 0.00005 0.00005 1.86499 A55 2.00468 0.00001 0.00000 -0.00056 -0.00056 2.00412 A56 1.89097 -0.00001 0.00000 -0.00005 -0.00005 1.89092 A57 1.90501 0.00001 0.00000 0.00041 0.00041 1.90542 A58 1.89610 -0.00001 0.00000 -0.00028 -0.00027 1.89583 A59 1.89964 0.00001 0.00000 0.00054 0.00054 1.90019 A60 1.86227 0.00000 0.00000 -0.00005 -0.00005 1.86223 D1 -0.01546 -0.00001 0.00000 -0.00837 -0.00837 -0.02383 D2 -2.95437 -0.00009 0.00000 -0.00915 -0.00915 -2.96352 D3 2.11974 0.00001 0.00000 -0.01011 -0.01011 2.10964 D4 -0.81916 -0.00006 0.00000 -0.01089 -0.01089 -0.83005 D5 -2.15046 0.00001 0.00000 -0.00951 -0.00951 -2.15997 D6 1.19381 -0.00006 0.00000 -0.01029 -0.01029 1.18352 D7 0.73225 -0.00001 0.00000 0.00834 0.00834 0.74059 D8 2.86664 0.00001 0.00000 0.00841 0.00841 2.87505 D9 -1.38136 0.00000 0.00000 0.00879 0.00879 -1.37257 D10 -1.40110 -0.00003 0.00000 0.00981 0.00981 -1.39129 D11 0.73330 -0.00002 0.00000 0.00988 0.00988 0.74318 D12 2.76848 -0.00002 0.00000 0.01026 0.01026 2.77874 D13 2.86267 -0.00003 0.00000 0.00939 0.00939 2.87206 D14 -1.28612 -0.00001 0.00000 0.00946 0.00946 -1.27666 D15 0.74906 -0.00001 0.00000 0.00984 0.00984 0.75890 D16 -0.39127 0.00003 0.00000 0.00113 0.00113 -0.39014 D17 2.62456 -0.00001 0.00000 0.00025 0.00025 2.62481 D18 2.53129 0.00009 0.00000 0.00145 0.00145 2.53273 D19 -0.73606 0.00004 0.00000 0.00056 0.00056 -0.73550 D20 0.02594 -0.00003 0.00000 0.00554 0.00554 0.03148 D21 2.15336 0.00001 0.00000 0.00550 0.00550 2.15886 D22 -2.10908 0.00000 0.00000 0.00598 0.00598 -2.10310 D23 -2.96435 -0.00005 0.00000 0.00657 0.00657 -2.95778 D24 -0.83694 -0.00001 0.00000 0.00654 0.00654 -0.83040 D25 1.18380 -0.00002 0.00000 0.00701 0.00702 1.19082 D26 -3.13435 0.00004 0.00000 0.00145 0.00145 -3.13290 D27 -0.39047 0.00002 0.00000 0.00130 0.00130 -0.38916 D28 -0.12487 0.00004 0.00000 0.00069 0.00069 -0.12418 D29 2.61901 0.00001 0.00000 0.00054 0.00054 2.61956 D30 0.69740 0.00001 0.00000 -0.00475 -0.00475 0.69265 D31 2.83076 0.00002 0.00000 -0.00463 -0.00463 2.82613 D32 -1.41803 0.00002 0.00000 -0.00467 -0.00467 -1.42271 D33 -1.42443 0.00000 0.00000 -0.00504 -0.00504 -1.42947 D34 0.70892 0.00001 0.00000 -0.00492 -0.00492 0.70400 D35 2.74332 0.00001 0.00000 -0.00496 -0.00496 2.73836 D36 2.82763 -0.00001 0.00000 -0.00513 -0.00513 2.82251 D37 -1.32220 0.00000 0.00000 -0.00500 -0.00500 -1.32720 D38 0.71220 0.00000 0.00000 -0.00504 -0.00504 0.70715 D39 -1.09366 0.00001 0.00000 -0.00238 -0.00237 -1.09603 D40 3.05778 0.00000 0.00000 -0.00246 -0.00245 3.05533 D41 1.02132 0.00000 0.00000 -0.00288 -0.00288 1.01844 D42 3.05879 0.00001 0.00000 -0.00234 -0.00233 3.05646 D43 0.92705 -0.00001 0.00000 -0.00242 -0.00242 0.92463 D44 -1.10942 -0.00001 0.00000 -0.00284 -0.00284 -1.11226 D45 1.02292 0.00000 0.00000 -0.00239 -0.00239 1.02053 D46 -1.10883 -0.00001 0.00000 -0.00247 -0.00247 -1.11130 D47 3.13789 -0.00001 0.00000 -0.00290 -0.00290 3.13499 D48 2.04632 0.00009 0.00000 0.00804 0.00804 2.05436 D49 -0.67362 0.00004 0.00000 0.00854 0.00854 -0.66509 D50 -2.14481 0.00008 0.00000 0.00967 0.00967 -2.13514 D51 1.41844 0.00004 0.00000 0.01016 0.01016 1.42860 D52 -0.05406 0.00006 0.00000 0.00958 0.00958 -0.04448 D53 -2.77400 0.00002 0.00000 0.01007 0.01008 -2.76393 D54 -0.39180 0.00001 0.00000 -0.00771 -0.00771 -0.39951 D55 1.73139 -0.00001 0.00000 -0.00848 -0.00848 1.72291 D56 -2.53026 -0.00001 0.00000 -0.00834 -0.00834 -2.53861 D57 -2.51569 0.00000 0.00000 -0.00931 -0.00931 -2.52500 D58 -0.39250 -0.00002 0.00000 -0.01008 -0.01008 -0.40258 D59 1.62903 -0.00003 0.00000 -0.00994 -0.00994 1.61909 D60 1.71293 -0.00001 0.00000 -0.00938 -0.00938 1.70356 D61 -2.44706 -0.00003 0.00000 -0.01014 -0.01015 -2.45720 D62 -0.42553 -0.00003 0.00000 -0.01001 -0.01001 -0.43554 D63 -1.45180 0.00010 0.00000 -0.00242 -0.00242 -1.45423 D64 2.31178 0.00003 0.00000 -0.00349 -0.00349 2.30829 D65 1.37746 -0.00004 0.00000 -0.00313 -0.00313 1.37433 D66 -1.14214 -0.00012 0.00000 -0.00420 -0.00420 -1.14634 D67 -0.73759 0.00000 0.00000 -0.00300 -0.00300 -0.74059 D68 1.35579 -0.00001 0.00000 -0.00309 -0.00309 1.35270 D69 -2.83600 0.00000 0.00000 -0.00268 -0.00267 -2.83867 D70 1.80847 0.00007 0.00000 -0.00188 -0.00188 1.80659 D71 -2.38133 0.00005 0.00000 -0.00197 -0.00198 -2.38330 D72 -0.28993 0.00007 0.00000 -0.00156 -0.00156 -0.29149 D73 -0.29504 -0.00004 0.00000 0.00272 0.00272 -0.29232 D74 1.82318 -0.00002 0.00000 0.00373 0.00373 1.82692 D75 -2.44008 -0.00002 0.00000 0.00382 0.00382 -2.43626 D76 -2.43763 -0.00003 0.00000 0.00309 0.00309 -2.43453 D77 -0.31940 0.00000 0.00000 0.00411 0.00411 -0.31530 D78 1.70051 0.00000 0.00000 0.00420 0.00420 1.70471 D79 1.80555 -0.00002 0.00000 0.00298 0.00298 1.80853 D80 -2.35941 0.00001 0.00000 0.00399 0.00399 -2.35542 D81 -0.33949 0.00001 0.00000 0.00408 0.00408 -0.33541 D82 0.91002 -0.00002 0.00000 0.00269 0.00269 0.91271 D83 -1.21038 0.00000 0.00000 0.00334 0.00334 -1.20704 D84 3.05137 0.00001 0.00000 0.00325 0.00325 3.05462 D85 -1.20415 -0.00002 0.00000 0.00187 0.00187 -1.20228 D86 2.95863 0.00000 0.00000 0.00252 0.00252 2.96115 D87 0.93720 0.00000 0.00000 0.00243 0.00243 0.93963 D88 3.05746 -0.00003 0.00000 0.00176 0.00176 3.05921 D89 0.93706 -0.00001 0.00000 0.00241 0.00241 0.93946 D90 -1.08438 0.00000 0.00000 0.00232 0.00232 -1.08206 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.022877 0.001800 NO RMS Displacement 0.005591 0.001200 NO Predicted change in Energy=-2.816497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096576 -0.033066 0.333987 2 6 0 -1.202459 0.706100 1.019895 3 6 0 -1.661566 1.931571 0.512991 4 6 0 -0.854641 2.818870 -0.376834 5 6 0 0.516186 2.199295 -0.699215 6 6 0 0.395307 0.685954 -0.934414 7 1 0 0.750680 -0.169626 1.038390 8 1 0 -1.464946 0.333923 2.005751 9 1 0 -1.414836 3.008203 -1.315646 10 1 0 0.952146 2.690187 -1.587563 11 1 0 1.368200 0.269586 -1.250938 12 1 0 -0.441182 -1.056192 0.077552 13 1 0 -0.310866 0.496985 -1.765862 14 1 0 1.216823 2.389509 0.136442 15 1 0 -0.722667 3.808927 0.103671 16 6 0 -4.039507 3.094732 0.600335 17 6 0 -3.008901 2.058900 0.847959 18 6 0 -3.511479 0.737473 1.084830 19 6 0 -3.900207 0.060118 -0.191697 20 6 0 -4.647644 1.141829 -1.042169 21 6 0 -5.137075 2.386445 -0.257683 22 1 0 -4.483668 3.487971 1.532519 23 1 0 -4.099549 0.512496 1.962760 24 1 0 -3.040381 -0.325375 -0.767243 25 1 0 -3.961729 1.480613 -1.840898 26 1 0 -5.959733 2.079249 0.414395 27 1 0 -3.616147 3.961202 0.062103 28 1 0 -5.564312 3.112372 -0.970491 29 1 0 -5.512938 0.673368 -1.540994 30 1 0 -4.557199 -0.804490 0.004530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496601 0.000000 3 C 2.518141 1.403392 0.000000 4 C 3.035370 2.556487 1.493390 0.000000 5 C 2.535038 2.852842 2.506735 1.538496 0.000000 6 C 1.538759 2.524398 2.806647 2.534284 1.536272 7 H 1.110259 2.140559 3.241913 3.675735 2.947210 8 H 2.191327 1.085968 2.195329 3.496304 3.836839 9 H 3.702487 3.286264 2.136334 1.109519 2.182467 10 H 3.494035 3.921449 3.437922 2.178739 1.104626 11 H 2.179255 3.457675 3.879835 3.493413 2.180391 12 H 1.109639 2.138510 3.256635 3.923458 3.481108 13 H 2.176290 2.932423 3.012573 2.759754 2.172466 14 H 2.762772 3.076895 2.938812 2.176872 1.106977 15 H 3.899481 3.270658 2.138584 1.108384 2.184101 16 C 5.039918 3.732350 2.648618 3.342803 4.821304 17 C 3.622448 2.263374 1.394177 2.592009 3.852233 18 C 3.580371 2.310146 2.274873 3.677970 4.641317 19 C 3.840916 3.027060 3.001739 4.113449 4.933374 20 C 4.897592 4.038721 3.458161 4.200239 5.282139 21 C 5.622342 4.465082 3.588873 4.305859 5.673564 22 H 5.751588 4.332196 3.380249 4.154896 5.624932 23 H 4.355953 3.052803 3.171650 4.617627 5.588953 24 H 3.156603 2.763288 2.938357 3.849176 4.362082 25 H 4.686231 4.049392 3.321884 3.686247 4.676715 26 H 6.232572 4.988369 4.301834 5.218720 6.572066 27 H 5.330618 4.164006 2.853611 3.020514 4.556325 28 H 6.441396 5.364471 4.338945 4.756004 6.154653 29 H 5.775083 5.013926 4.542576 5.259104 6.275937 30 H 4.538810 3.816690 4.016124 5.194527 5.937778 6 7 8 9 10 6 C 0.000000 7 H 2.179510 0.000000 8 H 3.497004 2.469484 0.000000 9 H 2.968972 4.508829 4.264500 0.000000 10 H 2.180280 3.887769 4.930134 2.403679 0.000000 11 H 1.104568 2.411485 4.317045 3.905061 2.479058 12 H 2.181482 1.769108 2.588139 4.405486 4.330049 13 H 1.107111 3.071658 3.947601 2.779866 2.537149 14 H 2.173412 2.753175 3.861559 3.068708 1.769931 15 H 3.475694 4.344345 4.030451 1.770513 2.629990 16 C 5.274964 5.813245 4.028104 3.250749 5.465085 17 C 4.080499 4.374591 2.588402 2.850159 4.692567 18 C 4.398065 4.357865 2.280185 3.913363 5.556862 19 C 4.403946 4.816290 3.291541 4.016409 5.693069 20 C 5.064661 5.932162 4.480189 3.742885 5.835453 21 C 5.827253 6.548203 4.777081 3.919302 6.240148 22 H 6.143407 6.404731 4.391429 4.214256 6.318184 23 H 5.350461 4.984423 2.640997 4.917741 6.547270 24 H 3.585343 4.201990 3.256711 3.749118 5.070189 25 H 4.520726 5.763713 4.727106 3.015972 5.066894 26 H 6.644328 7.104678 5.077567 4.950968 7.221852 27 H 5.273714 6.089833 4.643553 2.766256 5.020576 28 H 6.434739 7.395015 5.777768 4.165110 6.559211 29 H 5.939315 6.826183 5.392667 4.721936 6.772521 30 H 5.256458 5.444768 3.855243 5.114092 6.715683 11 12 13 14 15 11 H 0.000000 12 H 2.606997 0.000000 13 H 1.770910 2.414025 0.000000 14 H 2.538073 3.824304 3.087757 0.000000 15 H 4.328236 4.873325 3.825401 2.403632 0.000000 16 C 6.375889 5.518280 5.123470 5.323678 3.429020 17 C 5.173590 4.109806 4.068296 4.297942 2.973790 18 C 5.430101 3.695750 4.292808 5.097598 4.263094 19 C 5.377916 3.644653 3.943630 5.631850 4.923167 20 C 6.082333 4.876412 4.443782 6.110467 4.881783 21 C 6.912759 5.832284 5.397865 6.366110 4.651992 22 H 7.235330 6.253642 6.102261 5.970867 4.036056 23 H 6.346899 4.404366 5.315729 5.926417 5.072080 24 H 4.474766 2.829065 3.020558 5.129428 4.818999 25 H 5.497525 4.744479 3.781792 5.617239 4.437784 26 H 7.729606 6.356009 6.258336 7.188635 5.524056 27 H 6.340018 5.937582 5.125147 5.082652 2.897783 28 H 7.497987 6.687435 5.922124 6.908809 5.008048 29 H 6.899075 5.597658 5.209916 7.144832 5.956791 30 H 6.151438 4.124352 4.781157 6.599876 5.999757 16 17 18 19 20 16 C 0.000000 17 C 1.482031 0.000000 18 C 2.463782 1.433478 0.000000 19 C 3.139364 2.422899 1.496477 0.000000 20 C 2.623258 2.664410 2.445098 1.565907 0.000000 21 C 1.562857 2.420506 2.676567 2.635525 1.550493 22 H 1.104935 2.164672 2.951409 3.881175 3.487160 23 H 2.920231 2.196282 1.080371 2.210445 3.118664 24 H 3.816499 2.880041 2.186723 1.104155 2.193529 25 H 2.927636 2.910713 3.052027 2.177488 1.105993 26 H 2.180148 2.982582 2.871201 2.947183 2.172996 27 H 1.104399 2.145943 3.383689 3.919638 3.198791 28 H 2.189255 3.308579 3.752148 3.562587 2.174502 29 H 3.552365 3.727868 3.302257 2.190338 1.103185 30 H 3.978307 3.362677 2.153655 1.103489 2.211768 21 22 23 24 25 21 C 0.000000 22 H 2.201164 0.000000 23 H 3.085208 3.030858 0.000000 24 H 3.465508 4.681195 3.045781 0.000000 25 H 2.169917 3.960032 3.927347 2.294169 0.000000 26 H 1.105814 2.326685 2.883129 3.962462 3.071927 27 H 2.212542 1.771627 3.967335 4.403870 3.145499 28 H 1.103449 2.752077 4.184358 4.269619 2.447145 29 H 2.173199 4.292769 3.781513 2.776637 1.774214 30 H 3.253779 4.556904 2.403864 1.768027 2.996979 26 27 28 29 30 26 H 0.000000 27 H 3.026260 0.000000 28 H 1.772459 2.362649 0.000000 29 H 2.449423 4.120387 2.505365 0.000000 30 H 3.232807 4.858056 4.160139 2.342252 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312815 -1.273468 -0.312777 2 6 0 -1.085974 -0.748059 -0.989992 3 6 0 -0.511404 0.465419 -0.581521 4 6 0 -1.255251 1.533775 0.150272 5 6 0 -2.708309 1.116188 0.435251 6 6 0 -2.787665 -0.365072 0.834879 7 1 0 -3.126976 -1.389609 -1.058651 8 1 0 -0.812778 -1.256055 -1.910118 9 1 0 -0.732979 1.761311 1.102371 10 1 0 -3.133041 1.750408 1.233729 11 1 0 -3.821283 -0.628564 1.121718 12 1 0 -2.111823 -2.294259 0.073081 13 1 0 -2.160654 -0.539758 1.730445 14 1 0 -3.329432 1.290994 -0.464218 15 1 0 -1.236297 2.472346 -0.438998 16 6 0 1.991911 1.329906 -0.617001 17 6 0 0.858919 0.398446 -0.829434 18 6 0 1.209285 -0.990218 -0.890394 19 6 0 1.435572 -1.560544 0.474511 20 6 0 2.257760 -0.483670 1.259632 21 6 0 2.941572 0.600558 0.387348 22 1 0 2.535524 1.562480 -1.550422 23 1 0 1.816619 -1.378322 -1.695205 24 1 0 0.502331 -1.777564 1.023256 25 1 0 1.572124 0.019156 1.966944 26 1 0 3.759006 0.127351 -0.187719 27 1 0 1.646440 2.294157 -0.204004 28 1 0 3.411211 1.347713 1.049765 29 1 0 3.028020 -0.989799 1.865890 30 1 0 1.992376 -2.511547 0.417488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7334616 0.6662217 0.5960091 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 416.5258272079 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000805 -0.000441 -0.000124 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903686336726E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 0.000094357 0.000079383 -0.000074526 2 6 0.000161132 0.000151701 -0.000102930 3 6 -0.000066923 -0.000264829 0.000339554 4 6 0.000080379 -0.000003996 -0.000107415 5 6 0.000001879 -0.000047193 -0.000068918 6 6 0.000011972 0.000029713 0.000025301 7 1 -0.000010933 -0.000049746 0.000006347 8 1 -0.000110228 0.000058166 -0.000020161 9 1 -0.000037831 -0.000015020 0.000026583 10 1 0.000015506 -0.000013662 0.000003446 11 1 0.000004046 0.000026933 0.000004846 12 1 -0.000017175 0.000033256 -0.000043433 13 1 0.000021176 -0.000012080 0.000012481 14 1 -0.000009228 -0.000007144 0.000005089 15 1 -0.000003233 -0.000005183 -0.000011549 16 6 0.000009865 -0.000035145 -0.000095681 17 6 -0.000103204 0.000022841 0.000044444 18 6 -0.000171175 0.000063639 -0.000005966 19 6 0.000027941 0.000040772 0.000035850 20 6 -0.000022344 0.000013029 -0.000038802 21 6 0.000015102 -0.000026153 0.000040848 22 1 -0.000005066 0.000029642 -0.000006472 23 1 0.000062907 -0.000030720 0.000021490 24 1 0.000003386 -0.000027260 -0.000009402 25 1 0.000005599 0.000023415 0.000004815 26 1 -0.000002870 -0.000011744 -0.000003473 27 1 0.000053167 -0.000032654 0.000023478 28 1 -0.000006661 0.000009753 0.000001879 29 1 0.000010915 -0.000008471 -0.000023570 30 1 -0.000012460 0.000008757 0.000015847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339554 RMS 0.000066887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326465 RMS 0.000050788 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 14 15 16 20 21 23 24 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 --- -0.08770 0.00097 0.00177 0.00279 0.00393 Eigenvalues --- 0.00882 0.01095 0.01476 0.01992 0.02436 Eigenvalues --- 0.02578 0.02977 0.03048 0.03055 0.03125 Eigenvalues --- 0.03155 0.03205 0.03307 0.03326 0.03383 Eigenvalues --- 0.03417 0.03826 0.04039 0.04105 0.04546 Eigenvalues --- 0.04695 0.05847 0.05878 0.06548 0.06643 Eigenvalues --- 0.06812 0.06839 0.06874 0.07211 0.07373 Eigenvalues --- 0.07396 0.07478 0.07588 0.08407 0.08834 Eigenvalues --- 0.08921 0.09476 0.09579 0.09642 0.10155 Eigenvalues --- 0.11181 0.12665 0.13667 0.14339 0.15221 Eigenvalues --- 0.16436 0.16660 0.23640 0.24177 0.24484 Eigenvalues --- 0.24548 0.25076 0.25251 0.25402 0.25411 Eigenvalues --- 0.25432 0.25434 0.25455 0.25474 0.25692 Eigenvalues --- 0.26107 0.26985 0.27065 0.27131 0.27452 Eigenvalues --- 0.27490 0.31499 0.31852 0.34560 0.34632 Eigenvalues --- 0.34773 0.35080 0.38023 0.38426 0.41177 Eigenvalues --- 0.41805 0.47463 0.47742 0.76509 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35935 -0.29830 -0.23377 -0.22622 0.21872 D65 D67 D68 D64 D23 1 -0.20201 0.19122 0.18630 -0.18526 0.17064 RFO step: Lambda0=1.164172523D-06 Lambda=-4.27039353D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331665 RMS(Int)= 0.00000671 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82817 0.00011 0.00000 0.00009 0.00009 2.82826 R2 2.90783 -0.00006 0.00000 -0.00009 -0.00010 2.90774 R3 2.09809 0.00000 0.00000 -0.00009 -0.00009 2.09799 R4 2.09691 -0.00002 0.00000 0.00019 0.00019 2.09711 R5 2.65203 -0.00020 0.00000 -0.00032 -0.00032 2.65171 R6 2.05218 -0.00001 0.00000 0.00007 0.00007 2.05225 R7 2.82210 0.00014 0.00000 0.00046 0.00046 2.82256 R8 2.63461 0.00014 0.00000 -0.00016 -0.00016 2.63445 R9 2.90734 0.00001 0.00000 -0.00015 -0.00015 2.90718 R10 2.09669 -0.00001 0.00000 0.00005 0.00005 2.09674 R11 2.09454 -0.00001 0.00000 -0.00007 -0.00007 2.09447 R12 2.90313 -0.00012 0.00000 -0.00038 -0.00038 2.90275 R13 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 R14 2.09188 0.00000 0.00000 0.00005 0.00005 2.09193 R15 2.08733 -0.00001 0.00000 0.00008 0.00008 2.08741 R16 2.09214 -0.00002 0.00000 -0.00006 -0.00006 2.09208 R17 2.80063 -0.00005 0.00000 -0.00011 -0.00011 2.80052 R18 2.95337 -0.00002 0.00000 -0.00005 -0.00005 2.95333 R19 2.08802 0.00001 0.00000 -0.00002 -0.00002 2.08800 R20 2.08701 -0.00002 0.00000 0.00008 0.00008 2.08709 R21 2.70888 -0.00001 0.00000 0.00030 0.00030 2.70918 R22 2.82793 -0.00001 0.00000 -0.00008 -0.00008 2.82785 R23 2.04160 -0.00001 0.00000 -0.00004 -0.00004 2.04156 R24 2.95914 0.00001 0.00000 0.00001 0.00001 2.95915 R25 2.08655 0.00002 0.00000 0.00008 0.00008 2.08663 R26 2.08529 0.00000 0.00000 0.00006 0.00006 2.08535 R27 2.93001 -0.00002 0.00000 -0.00001 -0.00001 2.93000 R28 2.09002 0.00001 0.00000 0.00001 0.00001 2.09004 R29 2.08472 0.00001 0.00000 0.00000 0.00000 2.08471 R30 2.08969 0.00000 0.00000 0.00000 0.00000 2.08968 R31 2.08522 0.00001 0.00000 0.00004 0.00004 2.08525 A1 1.96406 0.00005 0.00000 0.00106 0.00105 1.96512 A2 1.91119 -0.00001 0.00000 0.00015 0.00015 1.91135 A3 1.90903 -0.00001 0.00000 -0.00078 -0.00078 1.90825 A4 1.91401 0.00001 0.00000 0.00039 0.00039 1.91440 A5 1.91731 -0.00004 0.00000 -0.00083 -0.00082 1.91649 A6 1.84440 0.00001 0.00000 -0.00007 -0.00007 1.84433 A7 2.10305 0.00003 0.00000 0.00041 0.00040 2.10345 A8 2.01020 0.00009 0.00000 0.00098 0.00098 2.01118 A9 2.15088 -0.00012 0.00000 -0.00139 -0.00139 2.14949 A10 2.16190 -0.00011 0.00000 -0.00084 -0.00084 2.16106 A11 1.88506 0.00033 0.00000 0.00072 0.00072 1.88578 A12 2.22821 -0.00022 0.00000 0.00004 0.00004 2.22825 A13 1.94660 0.00009 0.00000 0.00006 0.00006 1.94666 A14 1.91001 -0.00006 0.00000 -0.00036 -0.00036 1.90965 A15 1.91426 -0.00003 0.00000 0.00007 0.00008 1.91433 A16 1.91909 0.00001 0.00000 0.00021 0.00021 1.91929 A17 1.92247 -0.00003 0.00000 0.00002 0.00002 1.92249 A18 1.84888 0.00001 0.00000 0.00000 0.00000 1.84887 A19 1.93765 -0.00002 0.00000 -0.00022 -0.00022 1.93743 A20 1.91900 0.00004 0.00000 0.00025 0.00025 1.91925 A21 1.91407 -0.00002 0.00000 -0.00010 -0.00010 1.91397 A22 1.92378 -0.00002 0.00000 0.00001 0.00001 1.92379 A23 1.91202 0.00002 0.00000 0.00004 0.00004 1.91206 A24 1.85557 0.00000 0.00000 0.00002 0.00002 1.85559 A25 1.93826 -0.00002 0.00000 0.00064 0.00063 1.93889 A26 1.91944 0.00004 0.00000 -0.00020 -0.00019 1.91925 A27 1.91283 -0.00002 0.00000 -0.00006 -0.00005 1.91277 A28 1.92399 -0.00001 0.00000 -0.00028 -0.00028 1.92371 A29 1.91060 0.00002 0.00000 -0.00002 -0.00002 1.91058 A30 1.85695 0.00000 0.00000 -0.00012 -0.00012 1.85683 A31 1.83728 0.00003 0.00000 0.00003 0.00003 1.83731 A32 1.96852 0.00000 0.00000 0.00042 0.00042 1.96894 A33 1.94250 -0.00005 0.00000 -0.00048 -0.00048 1.94202 A34 1.92001 -0.00001 0.00000 0.00015 0.00015 1.92016 A35 1.93608 0.00003 0.00000 0.00001 0.00001 1.93609 A36 1.86088 0.00000 0.00000 -0.00012 -0.00012 1.86076 A37 2.34023 -0.00021 0.00000 -0.00007 -0.00007 2.34016 A38 1.86955 0.00022 0.00000 -0.00029 -0.00029 1.86927 A39 2.01318 -0.00002 0.00000 0.00009 0.00009 2.01327 A40 1.94698 -0.00002 0.00000 -0.00025 -0.00025 1.94672 A41 2.11423 0.00000 0.00000 0.00024 0.00024 2.11447 A42 2.04601 0.00003 0.00000 0.00040 0.00040 2.04641 A43 1.84898 0.00003 0.00000 0.00028 0.00028 1.84925 A44 1.98274 -0.00001 0.00000 0.00003 0.00003 1.98277 A45 1.93651 -0.00001 0.00000 -0.00018 -0.00018 1.93633 A46 1.90686 -0.00002 0.00000 0.00005 0.00005 1.90690 A47 1.93226 0.00000 0.00000 -0.00011 -0.00011 1.93215 A48 1.85748 0.00000 0.00000 -0.00007 -0.00007 1.85741 A49 2.01572 -0.00003 0.00000 -0.00036 -0.00036 2.01536 A50 1.88368 0.00001 0.00000 0.00020 0.00020 1.88389 A51 1.90353 0.00001 0.00000 -0.00001 -0.00001 1.90352 A52 1.89154 0.00000 0.00000 -0.00004 -0.00004 1.89150 A53 1.89870 0.00002 0.00000 0.00026 0.00026 1.89896 A54 1.86499 -0.00001 0.00000 -0.00004 -0.00004 1.86496 A55 2.00412 -0.00001 0.00000 -0.00021 -0.00021 2.00391 A56 1.89092 0.00001 0.00000 0.00021 0.00021 1.89113 A57 1.90542 0.00000 0.00000 -0.00010 -0.00010 1.90532 A58 1.89583 0.00001 0.00000 0.00001 0.00001 1.89584 A59 1.90019 0.00000 0.00000 0.00012 0.00012 1.90031 A60 1.86223 0.00000 0.00000 -0.00002 -0.00002 1.86220 D1 -0.02383 0.00001 0.00000 0.00626 0.00626 -0.01757 D2 -2.96352 -0.00001 0.00000 0.00645 0.00645 -2.95707 D3 2.10964 0.00004 0.00000 0.00759 0.00759 2.11722 D4 -0.83005 0.00002 0.00000 0.00777 0.00777 -0.82228 D5 -2.15997 0.00004 0.00000 0.00716 0.00716 -2.15282 D6 1.18352 0.00002 0.00000 0.00734 0.00734 1.19086 D7 0.74059 0.00001 0.00000 -0.00619 -0.00619 0.73440 D8 2.87505 0.00000 0.00000 -0.00624 -0.00624 2.86881 D9 -1.37257 0.00001 0.00000 -0.00653 -0.00653 -1.37910 D10 -1.39129 -0.00002 0.00000 -0.00738 -0.00738 -1.39867 D11 0.74318 -0.00002 0.00000 -0.00744 -0.00744 0.73574 D12 2.77874 -0.00002 0.00000 -0.00772 -0.00772 2.77102 D13 2.87206 -0.00001 0.00000 -0.00705 -0.00705 2.86500 D14 -1.27666 -0.00001 0.00000 -0.00711 -0.00711 -1.28377 D15 0.75890 0.00000 0.00000 -0.00740 -0.00740 0.75150 D16 -0.39014 0.00004 0.00000 -0.00038 -0.00038 -0.39052 D17 2.62481 0.00000 0.00000 -0.00098 -0.00097 2.62384 D18 2.53273 0.00008 0.00000 -0.00028 -0.00028 2.53246 D19 -0.73550 0.00004 0.00000 -0.00087 -0.00087 -0.73637 D20 0.03148 -0.00002 0.00000 -0.00513 -0.00513 0.02635 D21 2.15886 0.00002 0.00000 -0.00508 -0.00508 2.15378 D22 -2.10310 -0.00002 0.00000 -0.00525 -0.00524 -2.10835 D23 -2.95778 -0.00001 0.00000 -0.00445 -0.00444 -2.96222 D24 -0.83040 0.00003 0.00000 -0.00439 -0.00439 -0.83479 D25 1.19082 -0.00001 0.00000 -0.00456 -0.00456 1.18626 D26 -3.13290 0.00003 0.00000 0.00101 0.00101 -3.13189 D27 -0.38916 0.00002 0.00000 0.00017 0.00017 -0.38899 D28 -0.12418 0.00000 0.00000 0.00030 0.00030 -0.12388 D29 2.61956 -0.00001 0.00000 -0.00054 -0.00054 2.61902 D30 0.69265 0.00001 0.00000 0.00461 0.00461 0.69726 D31 2.82613 0.00000 0.00000 0.00465 0.00465 2.83078 D32 -1.42271 0.00001 0.00000 0.00477 0.00477 -1.41793 D33 -1.42947 0.00001 0.00000 0.00488 0.00488 -1.42459 D34 0.70400 0.00001 0.00000 0.00493 0.00493 0.70893 D35 2.73836 0.00002 0.00000 0.00504 0.00504 2.74340 D36 2.82251 0.00001 0.00000 0.00476 0.00476 2.82727 D37 -1.32720 0.00001 0.00000 0.00480 0.00480 -1.32240 D38 0.70715 0.00002 0.00000 0.00492 0.00492 0.71207 D39 -1.09603 0.00005 0.00000 0.00108 0.00108 -1.09494 D40 3.05533 0.00002 0.00000 0.00109 0.00109 3.05642 D41 1.01844 0.00003 0.00000 0.00141 0.00141 1.01984 D42 3.05646 0.00002 0.00000 0.00090 0.00090 3.05736 D43 0.92463 -0.00001 0.00000 0.00091 0.00091 0.92554 D44 -1.11226 0.00000 0.00000 0.00123 0.00123 -1.11104 D45 1.02053 0.00002 0.00000 0.00084 0.00085 1.02137 D46 -1.11130 0.00000 0.00000 0.00085 0.00085 -1.11044 D47 3.13499 0.00000 0.00000 0.00117 0.00117 3.13616 D48 2.05436 0.00001 0.00000 -0.00057 -0.00057 2.05378 D49 -0.66509 -0.00001 0.00000 0.00038 0.00038 -0.66471 D50 -2.13514 0.00002 0.00000 -0.00013 -0.00013 -2.13528 D51 1.42860 0.00000 0.00000 0.00082 0.00082 1.42942 D52 -0.04448 -0.00001 0.00000 -0.00035 -0.00035 -0.04483 D53 -2.76393 -0.00003 0.00000 0.00061 0.00061 -2.76332 D54 -0.39951 -0.00001 0.00000 -0.00081 -0.00081 -0.40032 D55 1.72291 0.00000 0.00000 -0.00078 -0.00078 1.72213 D56 -2.53861 0.00000 0.00000 -0.00075 -0.00075 -2.53935 D57 -2.52500 -0.00002 0.00000 -0.00141 -0.00141 -2.52641 D58 -0.40258 -0.00001 0.00000 -0.00138 -0.00138 -0.40396 D59 1.61909 -0.00001 0.00000 -0.00135 -0.00135 1.61774 D60 1.70356 -0.00003 0.00000 -0.00136 -0.00136 1.70220 D61 -2.45720 -0.00002 0.00000 -0.00133 -0.00133 -2.45854 D62 -0.43554 -0.00002 0.00000 -0.00130 -0.00130 -0.43684 D63 -1.45423 0.00006 0.00000 0.00042 0.00042 -1.45381 D64 2.30829 0.00002 0.00000 -0.00031 -0.00031 2.30798 D65 1.37433 -0.00001 0.00000 -0.00027 -0.00027 1.37407 D66 -1.14634 -0.00006 0.00000 -0.00099 -0.00099 -1.14733 D67 -0.74059 0.00001 0.00000 0.00026 0.00026 -0.74032 D68 1.35270 0.00000 0.00000 0.00053 0.00053 1.35323 D69 -2.83867 -0.00001 0.00000 0.00033 0.00033 -2.83834 D70 1.80659 0.00003 0.00000 0.00091 0.00091 1.80750 D71 -2.38330 0.00003 0.00000 0.00117 0.00117 -2.38213 D72 -0.29149 0.00002 0.00000 0.00097 0.00097 -0.29052 D73 -0.29232 -0.00001 0.00000 -0.00044 -0.00044 -0.29276 D74 1.82692 -0.00002 0.00000 -0.00058 -0.00058 1.82634 D75 -2.43626 -0.00001 0.00000 -0.00051 -0.00051 -2.43677 D76 -2.43453 -0.00001 0.00000 -0.00067 -0.00067 -2.43520 D77 -0.31530 -0.00002 0.00000 -0.00081 -0.00081 -0.31611 D78 1.70471 -0.00001 0.00000 -0.00075 -0.00075 1.70397 D79 1.80853 0.00000 0.00000 -0.00055 -0.00055 1.80798 D80 -2.35542 -0.00001 0.00000 -0.00069 -0.00069 -2.35611 D81 -0.33541 -0.00001 0.00000 -0.00063 -0.00063 -0.33604 D82 0.91271 0.00000 0.00000 0.00085 0.00085 0.91357 D83 -1.20704 -0.00001 0.00000 0.00072 0.00072 -1.20632 D84 3.05462 -0.00001 0.00000 0.00068 0.00068 3.05530 D85 -1.20228 0.00000 0.00000 0.00086 0.00086 -1.20142 D86 2.96115 0.00000 0.00000 0.00073 0.00073 2.96188 D87 0.93963 0.00000 0.00000 0.00069 0.00069 0.94031 D88 3.05921 0.00000 0.00000 0.00079 0.00079 3.06000 D89 0.93946 0.00000 0.00000 0.00065 0.00065 0.94012 D90 -1.08206 0.00000 0.00000 0.00061 0.00061 -1.08145 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.015201 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-1.553245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097952 -0.034000 0.331210 2 6 0 -1.202322 0.706118 1.018632 3 6 0 -1.662138 1.931335 0.512222 4 6 0 -0.855555 2.817669 -0.379282 5 6 0 0.517227 2.200308 -0.697177 6 6 0 0.399016 0.687199 -0.933906 7 1 0 0.747429 -0.177421 1.036426 8 1 0 -1.463832 0.335562 2.005397 9 1 0 -1.414844 3.002376 -1.319586 10 1 0 0.955944 2.692377 -1.583514 11 1 0 1.373958 0.272304 -1.246171 12 1 0 -0.446702 -1.054564 0.069777 13 1 0 -0.302823 0.498104 -1.768948 14 1 0 1.214467 2.390765 0.141296 15 1 0 -0.726796 3.809663 0.098001 16 6 0 -4.039550 3.095136 0.600235 17 6 0 -3.009058 2.059366 0.848238 18 6 0 -3.511681 0.737948 1.086027 19 6 0 -3.900949 0.060318 -0.190141 20 6 0 -4.648317 1.141709 -1.041096 21 6 0 -5.137665 2.386375 -0.256647 22 1 0 -4.483148 3.489843 1.532054 23 1 0 -4.098805 0.513057 1.964585 24 1 0 -3.041404 -0.325902 -0.765703 25 1 0 -3.962418 1.480471 -1.839857 26 1 0 -5.959805 2.079105 0.416028 27 1 0 -3.615848 3.960765 0.060835 28 1 0 -5.565577 3.112085 -0.969302 29 1 0 -5.513489 0.673018 -1.539913 30 1 0 -4.558233 -0.803959 0.006741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496649 0.000000 3 C 2.518330 1.403225 0.000000 4 C 3.034926 2.555985 1.493634 0.000000 5 C 2.535382 2.851922 2.506915 1.538416 0.000000 6 C 1.538709 2.525282 2.808472 2.533863 1.536072 7 H 1.110210 2.140674 3.244635 3.680265 2.951605 8 H 2.192055 1.086004 2.194400 3.495362 3.834812 9 H 3.698501 3.284087 2.136305 1.109546 2.182568 10 H 3.494280 3.921033 3.438844 2.178853 1.104625 11 H 2.179099 3.457564 3.881006 3.493009 2.180042 12 H 1.109741 2.138058 3.254019 3.919567 3.480169 13 H 2.176183 2.936490 3.017553 2.759903 2.172251 14 H 2.763692 3.073861 2.936582 2.176749 1.107002 15 H 3.901741 3.271954 2.138822 1.108346 2.184016 16 C 5.039848 3.732603 2.648446 3.342793 4.821640 17 C 3.622711 2.263760 1.394092 2.592181 3.852643 18 C 3.580391 2.310562 2.274695 3.677958 4.642243 19 C 3.839726 3.026679 3.001049 4.112564 4.935274 20 C 4.896054 4.038206 3.457394 4.199034 5.284105 21 C 5.621610 4.465034 3.588525 4.305522 5.675077 22 H 5.752342 4.333191 3.380400 4.155052 5.624600 23 H 4.355917 3.053148 3.171469 4.617750 5.589235 24 H 3.154733 2.762452 2.937786 3.848285 4.364664 25 H 4.684149 4.048298 3.320669 3.684287 4.678793 26 H 6.231672 4.988173 4.301283 5.218368 6.573117 27 H 5.329807 4.163557 2.852949 3.019866 4.555886 28 H 6.440816 5.364565 4.338885 4.755956 6.156777 29 H 5.773129 5.013323 4.541753 5.257655 6.277926 30 H 4.537866 3.816595 4.015558 5.193748 5.939816 6 7 8 9 10 6 C 0.000000 7 H 2.179718 0.000000 8 H 3.497622 2.468143 0.000000 9 H 2.966291 4.509692 4.262606 0.000000 10 H 2.180114 3.891440 4.928507 2.405492 0.000000 11 H 1.104608 2.409366 4.316220 3.903345 2.478969 12 H 2.180907 1.769107 2.591068 4.396179 4.329013 13 H 1.107081 3.070747 3.952220 2.776670 2.536476 14 H 2.173283 2.759522 3.856425 3.069449 1.769965 15 H 3.475927 4.353255 4.031224 1.770501 2.628200 16 C 5.277558 5.815072 4.027909 3.253214 5.466803 17 C 4.083362 4.376051 2.588096 2.851359 4.694184 18 C 4.401847 4.356648 2.280536 3.912970 5.559309 19 C 4.408613 4.813357 3.291761 4.013984 5.697248 20 C 5.068889 5.930453 4.480172 3.740988 5.840080 21 C 5.831013 6.548238 4.777000 3.920292 6.243900 22 H 6.145836 6.407293 4.392017 4.217104 6.318737 23 H 5.353687 4.982391 2.641259 4.917940 6.548964 24 H 3.590426 4.198211 3.256573 3.745653 5.075196 25 H 4.524614 5.762315 4.726492 3.012808 5.071953 26 H 6.647881 7.103787 5.077383 4.951914 7.225085 27 H 5.274929 6.092171 4.642692 2.769204 5.021352 28 H 6.438765 7.395799 5.777736 4.166932 6.563814 29 H 5.943497 6.823479 5.392849 4.719464 6.777409 30 H 5.261433 5.440850 3.855963 5.111577 6.720076 11 12 13 14 15 11 H 0.000000 12 H 2.609042 0.000000 13 H 1.770840 2.410889 0.000000 14 H 2.537397 3.825557 3.087615 0.000000 15 H 4.328150 4.872367 3.825137 2.404921 0.000000 16 C 6.378375 5.514522 5.130374 5.320851 3.425950 17 C 5.175999 4.107095 4.075648 4.295085 2.972393 18 C 5.433732 3.693232 4.301765 5.095174 4.262302 19 C 5.383752 3.639004 3.953581 5.631014 4.920962 20 C 6.088162 4.869417 4.452788 6.109863 4.877894 21 C 6.917347 5.826813 5.406323 6.364586 4.648364 22 H 7.237181 6.251623 6.109193 5.966992 4.033482 23 H 6.349650 4.402907 5.324375 5.922923 5.071705 24 H 4.481531 2.821605 3.030729 5.129850 4.817292 25 H 5.503548 4.736387 3.789817 5.617271 4.432796 26 H 7.733791 6.350912 6.266988 7.186291 5.520902 27 H 6.341228 5.932714 5.129743 5.079696 2.893240 28 H 7.503210 6.681582 5.930339 6.908164 5.003954 29 H 6.905344 5.589989 5.218630 7.144404 5.952624 30 H 6.157842 4.119644 4.791341 6.599123 5.997812 16 17 18 19 20 16 C 0.000000 17 C 1.481971 0.000000 18 C 2.463935 1.433639 0.000000 19 C 3.139112 2.422786 1.496435 0.000000 20 C 2.623060 2.664366 2.445325 1.565914 0.000000 21 C 1.562832 2.420470 2.676548 2.635229 1.550489 22 H 1.104925 2.164904 2.952222 3.881566 3.487423 23 H 2.920975 2.196554 1.080349 2.210648 3.119501 24 H 3.816489 2.880165 2.186742 1.104199 2.193603 25 H 2.926968 2.910303 3.052097 2.177653 1.106000 26 H 2.180282 2.982298 2.870699 2.946494 2.172998 27 H 1.104441 2.145580 3.383551 3.918897 3.198018 28 H 2.189177 3.308695 3.752252 3.562493 2.174604 29 H 3.552377 3.727921 3.302576 2.190335 1.103182 30 H 3.977965 3.362542 2.153510 1.103521 2.211718 21 22 23 24 25 21 C 0.000000 22 H 2.201246 0.000000 23 H 3.085843 3.032500 0.000000 24 H 3.465530 4.681690 3.045722 0.000000 25 H 2.169890 3.959611 3.927883 2.294571 0.000000 26 H 1.105812 2.327276 2.883377 3.962021 3.071959 27 H 2.212560 1.771570 3.967896 4.403256 3.143977 28 H 1.103467 2.751570 4.184980 4.269971 2.447478 29 H 2.173386 4.293377 3.782648 2.776409 1.774195 30 H 3.253206 4.557297 2.403905 1.768043 2.997255 26 27 28 29 30 26 H 0.000000 27 H 3.026704 0.000000 28 H 1.772456 2.362813 0.000000 29 H 2.449894 4.119795 2.505465 0.000000 30 H 3.231715 4.857325 4.159663 2.342245 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311468 -1.274687 -0.310412 2 6 0 -1.085735 -0.748306 -0.988983 3 6 0 -0.510787 0.464950 -0.580958 4 6 0 -1.254939 1.532551 0.152122 5 6 0 -2.709445 1.116729 0.431814 6 6 0 -2.791452 -0.363752 0.833020 7 1 0 -3.124262 -1.398176 -1.056524 8 1 0 -0.812835 -1.254846 -1.910041 9 1 0 -0.734611 1.756064 1.106266 10 1 0 -3.137034 1.752309 1.227681 11 1 0 -3.826737 -0.626115 1.114995 12 1 0 -2.106362 -2.292758 0.080727 13 1 0 -2.169282 -0.537387 1.732121 14 1 0 -3.326687 1.290794 -0.470498 15 1 0 -1.232663 2.472906 -0.434109 16 6 0 1.992015 1.330394 -0.616440 17 6 0 0.859376 0.398739 -0.829481 18 6 0 1.210059 -0.989989 -0.890927 19 6 0 1.436431 -1.560372 0.473894 20 6 0 2.258036 -0.483476 1.259608 21 6 0 2.941950 0.600730 0.387383 22 1 0 2.535549 1.564405 -1.549536 23 1 0 1.816863 -1.378053 -1.696129 24 1 0 0.503200 -1.778156 1.022442 25 1 0 1.572073 0.019384 1.966591 26 1 0 3.759181 0.127436 -0.187897 27 1 0 1.645742 2.294023 -0.202553 28 1 0 3.411885 1.347778 1.049743 29 1 0 3.027988 -0.989583 1.866271 30 1 0 1.993757 -2.511090 0.416617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7342658 0.6660034 0.5957336 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 416.5143416941 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 0.000135 -0.000055 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903667112128E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 0.000006762 -0.000000485 0.000036213 2 6 0.000132153 0.000116941 -0.000020586 3 6 0.000140083 -0.000055508 0.000044741 4 6 -0.000042151 0.000014445 -0.000046823 5 6 -0.000013937 0.000017767 -0.000016385 6 6 0.000017144 -0.000011251 0.000003573 7 1 0.000000970 -0.000018336 -0.000008853 8 1 -0.000048090 -0.000057067 -0.000052732 9 1 -0.000013931 -0.000013863 0.000024828 10 1 0.000003373 0.000001283 0.000003630 11 1 0.000000198 0.000007802 -0.000000951 12 1 -0.000007225 0.000011180 -0.000002883 13 1 0.000002536 -0.000010048 -0.000001568 14 1 -0.000005198 -0.000002800 0.000005192 15 1 -0.000003676 -0.000000796 -0.000001538 16 6 0.000019211 0.000019997 -0.000102015 17 6 -0.000158979 -0.000134232 0.000114993 18 6 -0.000102699 0.000165409 -0.000008570 19 6 0.000003646 -0.000019867 0.000003857 20 6 -0.000008252 0.000016689 -0.000007055 21 6 0.000005314 -0.000011980 0.000011884 22 1 -0.000002065 0.000003763 -0.000003521 23 1 0.000058418 -0.000019551 0.000001059 24 1 -0.000015817 -0.000014563 -0.000004319 25 1 0.000008704 0.000009875 0.000010950 26 1 0.000005917 -0.000005945 0.000004174 27 1 0.000027014 -0.000019710 0.000018810 28 1 -0.000007498 -0.000002393 0.000001470 29 1 0.000007854 0.000003562 -0.000014680 30 1 -0.000009777 0.000009680 0.000007108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165409 RMS 0.000045559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228432 RMS 0.000038188 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 14 15 16 20 21 23 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 --- -0.08415 0.00071 0.00212 0.00252 0.00385 Eigenvalues --- 0.00869 0.01070 0.01466 0.01979 0.02363 Eigenvalues --- 0.02571 0.02952 0.03047 0.03055 0.03114 Eigenvalues --- 0.03151 0.03193 0.03306 0.03325 0.03383 Eigenvalues --- 0.03418 0.03813 0.04040 0.04103 0.04541 Eigenvalues --- 0.04692 0.05836 0.05876 0.06525 0.06642 Eigenvalues --- 0.06800 0.06839 0.06874 0.07215 0.07374 Eigenvalues --- 0.07393 0.07477 0.07592 0.08409 0.08809 Eigenvalues --- 0.08948 0.09481 0.09580 0.09657 0.10141 Eigenvalues --- 0.11103 0.12669 0.13680 0.14351 0.15227 Eigenvalues --- 0.16427 0.16662 0.23554 0.24178 0.24487 Eigenvalues --- 0.24548 0.25068 0.25251 0.25402 0.25410 Eigenvalues --- 0.25432 0.25433 0.25455 0.25473 0.25651 Eigenvalues --- 0.26111 0.26969 0.27029 0.27077 0.27451 Eigenvalues --- 0.27490 0.31500 0.31835 0.34573 0.34638 Eigenvalues --- 0.34778 0.35071 0.38020 0.38443 0.41171 Eigenvalues --- 0.41825 0.47470 0.47744 0.76483 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35917 -0.29905 -0.23925 -0.22876 0.21987 D65 D67 D23 D68 D64 1 -0.20057 0.19652 0.18918 0.18824 -0.18077 RFO step: Lambda0=8.228801949D-07 Lambda=-2.39187216D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00371986 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82826 0.00000 0.00000 -0.00005 -0.00005 2.82820 R2 2.90774 0.00000 0.00000 0.00023 0.00023 2.90797 R3 2.09799 0.00000 0.00000 -0.00007 -0.00007 2.09792 R4 2.09711 -0.00001 0.00000 0.00009 0.00009 2.09720 R5 2.65171 -0.00003 0.00000 0.00033 0.00033 2.65204 R6 2.05225 -0.00002 0.00000 -0.00001 -0.00001 2.05224 R7 2.82256 -0.00001 0.00000 -0.00029 -0.00029 2.82227 R8 2.63445 0.00017 0.00000 0.00000 0.00000 2.63445 R9 2.90718 0.00000 0.00000 -0.00012 -0.00012 2.90706 R10 2.09674 -0.00002 0.00000 0.00000 0.00000 2.09674 R11 2.09447 0.00000 0.00000 -0.00007 -0.00007 2.09440 R12 2.90275 0.00000 0.00000 0.00017 0.00017 2.90292 R13 2.08744 0.00000 0.00000 -0.00003 -0.00003 2.08741 R14 2.09193 0.00000 0.00000 0.00002 0.00002 2.09195 R15 2.08741 0.00000 0.00000 0.00004 0.00004 2.08745 R16 2.09208 0.00000 0.00000 -0.00002 -0.00002 2.09206 R17 2.80052 -0.00001 0.00000 0.00013 0.00013 2.80065 R18 2.95333 -0.00002 0.00000 -0.00011 -0.00011 2.95321 R19 2.08800 0.00000 0.00000 -0.00002 -0.00002 2.08798 R20 2.08709 -0.00001 0.00000 -0.00003 -0.00003 2.08706 R21 2.70918 -0.00009 0.00000 -0.00019 -0.00019 2.70899 R22 2.82785 0.00003 0.00000 0.00019 0.00019 2.82804 R23 2.04156 -0.00003 0.00000 -0.00009 -0.00009 2.04147 R24 2.95915 0.00000 0.00000 -0.00007 -0.00007 2.95908 R25 2.08663 0.00000 0.00000 -0.00007 -0.00007 2.08657 R26 2.08535 0.00000 0.00000 0.00005 0.00005 2.08541 R27 2.93000 -0.00003 0.00000 -0.00014 -0.00014 2.92986 R28 2.09004 0.00000 0.00000 0.00002 0.00002 2.09006 R29 2.08471 0.00000 0.00000 -0.00004 -0.00004 2.08467 R30 2.08968 0.00000 0.00000 0.00002 0.00002 2.08970 R31 2.08525 0.00000 0.00000 -0.00004 -0.00004 2.08521 A1 1.96512 -0.00001 0.00000 0.00052 0.00051 1.96563 A2 1.91135 0.00000 0.00000 0.00029 0.00029 1.91164 A3 1.90825 0.00000 0.00000 -0.00047 -0.00047 1.90778 A4 1.91440 0.00001 0.00000 -0.00014 -0.00014 1.91426 A5 1.91649 -0.00001 0.00000 -0.00015 -0.00015 1.91634 A6 1.84433 0.00000 0.00000 -0.00009 -0.00009 1.84424 A7 2.10345 0.00002 0.00000 0.00017 0.00016 2.10362 A8 2.01118 -0.00003 0.00000 -0.00052 -0.00052 2.01066 A9 2.14949 0.00001 0.00000 0.00043 0.00043 2.14992 A10 2.16106 -0.00002 0.00000 0.00012 0.00012 2.16118 A11 1.88578 0.00022 0.00000 -0.00022 -0.00022 1.88556 A12 2.22825 -0.00020 0.00000 0.00010 0.00010 2.22835 A13 1.94666 0.00002 0.00000 -0.00083 -0.00084 1.94582 A14 1.90965 -0.00003 0.00000 -0.00014 -0.00014 1.90952 A15 1.91433 0.00000 0.00000 0.00052 0.00052 1.91486 A16 1.91929 0.00002 0.00000 0.00006 0.00006 1.91935 A17 1.92249 -0.00001 0.00000 0.00034 0.00034 1.92283 A18 1.84887 0.00000 0.00000 0.00010 0.00010 1.84897 A19 1.93743 0.00000 0.00000 -0.00023 -0.00023 1.93719 A20 1.91925 0.00001 0.00000 0.00009 0.00009 1.91934 A21 1.91397 -0.00001 0.00000 0.00001 0.00001 1.91398 A22 1.92379 0.00000 0.00000 0.00013 0.00013 1.92392 A23 1.91206 0.00000 0.00000 -0.00008 -0.00007 1.91198 A24 1.85559 0.00000 0.00000 0.00009 0.00009 1.85568 A25 1.93889 0.00000 0.00000 0.00052 0.00052 1.93941 A26 1.91925 0.00001 0.00000 -0.00026 -0.00026 1.91899 A27 1.91277 -0.00001 0.00000 0.00002 0.00002 1.91279 A28 1.92371 0.00000 0.00000 -0.00027 -0.00027 1.92344 A29 1.91058 0.00000 0.00000 0.00005 0.00005 1.91063 A30 1.85683 0.00000 0.00000 -0.00009 -0.00009 1.85674 A31 1.83731 0.00003 0.00000 -0.00007 -0.00007 1.83724 A32 1.96894 0.00000 0.00000 0.00011 0.00011 1.96905 A33 1.94202 -0.00003 0.00000 -0.00023 -0.00023 1.94179 A34 1.92016 -0.00002 0.00000 -0.00001 -0.00001 1.92015 A35 1.93609 0.00002 0.00000 0.00018 0.00018 1.93628 A36 1.86076 0.00000 0.00000 0.00002 0.00002 1.86077 A37 2.34016 -0.00022 0.00000 -0.00089 -0.00089 2.33926 A38 1.86927 0.00023 0.00000 0.00015 0.00015 1.86942 A39 2.01327 -0.00001 0.00000 0.00044 0.00044 2.01371 A40 1.94672 0.00002 0.00000 0.00031 0.00031 1.94703 A41 2.11447 -0.00001 0.00000 0.00018 0.00018 2.11465 A42 2.04641 0.00001 0.00000 0.00010 0.00010 2.04651 A43 1.84925 0.00001 0.00000 0.00024 0.00024 1.84950 A44 1.98277 0.00000 0.00000 0.00021 0.00021 1.98298 A45 1.93633 0.00000 0.00000 -0.00037 -0.00036 1.93596 A46 1.90690 -0.00001 0.00000 0.00007 0.00007 1.90697 A47 1.93215 0.00000 0.00000 -0.00013 -0.00013 1.93202 A48 1.85741 0.00000 0.00000 -0.00003 -0.00003 1.85738 A49 2.01536 -0.00002 0.00000 -0.00061 -0.00062 2.01474 A50 1.88389 0.00000 0.00000 0.00009 0.00009 1.88397 A51 1.90352 0.00001 0.00000 0.00022 0.00022 1.90374 A52 1.89150 0.00001 0.00000 0.00006 0.00006 1.89157 A53 1.89896 0.00000 0.00000 0.00028 0.00028 1.89924 A54 1.86496 0.00000 0.00000 0.00000 0.00000 1.86496 A55 2.00391 0.00000 0.00000 -0.00058 -0.00058 2.00332 A56 1.89113 -0.00001 0.00000 0.00005 0.00005 1.89118 A57 1.90532 0.00001 0.00000 0.00022 0.00022 1.90555 A58 1.89584 0.00000 0.00000 0.00002 0.00002 1.89586 A59 1.90031 0.00000 0.00000 0.00030 0.00030 1.90061 A60 1.86220 0.00000 0.00000 0.00003 0.00003 1.86223 D1 -0.01757 -0.00001 0.00000 0.00571 0.00571 -0.01186 D2 -2.95707 -0.00004 0.00000 0.00525 0.00525 -2.95182 D3 2.11722 0.00001 0.00000 0.00610 0.00610 2.12332 D4 -0.82228 -0.00002 0.00000 0.00564 0.00564 -0.81664 D5 -2.15282 0.00001 0.00000 0.00589 0.00589 -2.14693 D6 1.19086 -0.00002 0.00000 0.00542 0.00542 1.19629 D7 0.73440 -0.00001 0.00000 -0.00562 -0.00562 0.72878 D8 2.86881 0.00000 0.00000 -0.00579 -0.00579 2.86302 D9 -1.37910 0.00000 0.00000 -0.00604 -0.00604 -1.38513 D10 -1.39867 -0.00002 0.00000 -0.00625 -0.00625 -1.40492 D11 0.73574 -0.00001 0.00000 -0.00642 -0.00642 0.72932 D12 2.77102 -0.00001 0.00000 -0.00667 -0.00667 2.76435 D13 2.86500 -0.00002 0.00000 -0.00598 -0.00598 2.85903 D14 -1.28377 -0.00001 0.00000 -0.00614 -0.00614 -1.28992 D15 0.75150 -0.00001 0.00000 -0.00639 -0.00639 0.74511 D16 -0.39052 0.00002 0.00000 -0.00014 -0.00013 -0.39065 D17 2.62384 0.00000 0.00000 -0.00013 -0.00013 2.62371 D18 2.53246 0.00005 0.00000 0.00025 0.00025 2.53271 D19 -0.73637 0.00003 0.00000 0.00025 0.00025 -0.73612 D20 0.02635 -0.00002 0.00000 -0.00550 -0.00550 0.02085 D21 2.15378 0.00001 0.00000 -0.00607 -0.00607 2.14771 D22 -2.10835 -0.00001 0.00000 -0.00574 -0.00574 -2.11409 D23 -2.96222 -0.00003 0.00000 -0.00548 -0.00548 -2.96770 D24 -0.83479 0.00000 0.00000 -0.00605 -0.00605 -0.84084 D25 1.18626 -0.00002 0.00000 -0.00572 -0.00571 1.18055 D26 -3.13189 0.00001 0.00000 0.00110 0.00110 -3.13079 D27 -0.38899 0.00001 0.00000 0.00033 0.00033 -0.38867 D28 -0.12388 0.00001 0.00000 0.00110 0.00110 -0.12278 D29 2.61902 0.00000 0.00000 0.00033 0.00033 2.61934 D30 0.69726 0.00000 0.00000 0.00524 0.00524 0.70250 D31 2.83078 0.00000 0.00000 0.00532 0.00532 2.83610 D32 -1.41793 0.00000 0.00000 0.00548 0.00548 -1.41245 D33 -1.42459 0.00000 0.00000 0.00593 0.00593 -1.41866 D34 0.70893 0.00001 0.00000 0.00601 0.00601 0.71494 D35 2.74340 0.00001 0.00000 0.00617 0.00617 2.74957 D36 2.82727 0.00000 0.00000 0.00558 0.00558 2.83284 D37 -1.32240 0.00000 0.00000 0.00565 0.00565 -1.31675 D38 0.71207 0.00000 0.00000 0.00582 0.00582 0.71789 D39 -1.09494 0.00002 0.00000 -0.00004 -0.00003 -1.09498 D40 3.05642 0.00000 0.00000 0.00012 0.00013 3.05655 D41 1.01984 0.00001 0.00000 0.00036 0.00036 1.02020 D42 3.05736 0.00001 0.00000 -0.00008 -0.00008 3.05728 D43 0.92554 0.00000 0.00000 0.00007 0.00008 0.92562 D44 -1.11104 0.00000 0.00000 0.00031 0.00031 -1.11073 D45 1.02137 0.00001 0.00000 -0.00023 -0.00022 1.02115 D46 -1.11044 -0.00001 0.00000 -0.00007 -0.00007 -1.11051 D47 3.13616 0.00000 0.00000 0.00017 0.00017 3.13633 D48 2.05378 0.00003 0.00000 -0.00021 -0.00020 2.05358 D49 -0.66471 0.00000 0.00000 0.00070 0.00070 -0.66401 D50 -2.13528 0.00002 0.00000 -0.00020 -0.00020 -2.13547 D51 1.42942 -0.00001 0.00000 0.00070 0.00070 1.43012 D52 -0.04483 0.00000 0.00000 -0.00026 -0.00026 -0.04509 D53 -2.76332 -0.00003 0.00000 0.00064 0.00064 -2.76267 D54 -0.40032 0.00000 0.00000 -0.00154 -0.00154 -0.40186 D55 1.72213 0.00000 0.00000 -0.00187 -0.00187 1.72026 D56 -2.53935 0.00000 0.00000 -0.00169 -0.00169 -2.54104 D57 -2.52641 0.00000 0.00000 -0.00163 -0.00163 -2.52804 D58 -0.40396 0.00000 0.00000 -0.00196 -0.00196 -0.40592 D59 1.61774 0.00000 0.00000 -0.00178 -0.00178 1.61596 D60 1.70220 -0.00001 0.00000 -0.00176 -0.00176 1.70044 D61 -2.45854 -0.00001 0.00000 -0.00209 -0.00209 -2.46063 D62 -0.43684 -0.00001 0.00000 -0.00191 -0.00191 -0.43875 D63 -1.45381 0.00004 0.00000 -0.00046 -0.00046 -1.45427 D64 2.30798 0.00002 0.00000 -0.00142 -0.00142 2.30656 D65 1.37407 -0.00003 0.00000 -0.00141 -0.00141 1.37266 D66 -1.14733 -0.00006 0.00000 -0.00237 -0.00237 -1.14970 D67 -0.74032 0.00001 0.00000 0.00239 0.00239 -0.73793 D68 1.35323 0.00000 0.00000 0.00276 0.00276 1.35599 D69 -2.83834 0.00000 0.00000 0.00260 0.00260 -2.83574 D70 1.80750 0.00003 0.00000 0.00334 0.00334 1.81083 D71 -2.38213 0.00002 0.00000 0.00371 0.00371 -2.37843 D72 -0.29052 0.00002 0.00000 0.00355 0.00355 -0.28697 D73 -0.29276 -0.00002 0.00000 -0.00301 -0.00301 -0.29577 D74 1.82634 -0.00002 0.00000 -0.00327 -0.00327 1.82307 D75 -2.43677 -0.00002 0.00000 -0.00311 -0.00311 -2.43988 D76 -2.43520 -0.00001 0.00000 -0.00344 -0.00344 -2.43865 D77 -0.31611 -0.00001 0.00000 -0.00371 -0.00371 -0.31981 D78 1.70397 -0.00001 0.00000 -0.00354 -0.00354 1.70042 D79 1.80798 -0.00001 0.00000 -0.00337 -0.00337 1.80461 D80 -2.35611 -0.00001 0.00000 -0.00364 -0.00364 -2.35975 D81 -0.33604 -0.00001 0.00000 -0.00347 -0.00347 -0.33951 D82 0.91357 -0.00001 0.00000 0.00284 0.00284 0.91640 D83 -1.20632 0.00000 0.00000 0.00316 0.00316 -1.20316 D84 3.05530 0.00000 0.00000 0.00295 0.00295 3.05825 D85 -1.20142 0.00000 0.00000 0.00309 0.00309 -1.19833 D86 2.96188 0.00000 0.00000 0.00341 0.00341 2.96529 D87 0.94031 0.00000 0.00000 0.00320 0.00320 0.94351 D88 3.06000 0.00000 0.00000 0.00290 0.00290 3.06291 D89 0.94012 0.00000 0.00000 0.00322 0.00322 0.94334 D90 -1.08145 0.00000 0.00000 0.00301 0.00301 -1.07844 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.015123 0.001800 NO RMS Displacement 0.003720 0.001200 NO Predicted change in Energy=-7.850586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099177 -0.035108 0.328303 2 6 0 -1.202393 0.705779 1.016689 3 6 0 -1.662427 1.931181 0.510439 4 6 0 -0.856756 2.817065 -0.382077 5 6 0 0.518217 2.201904 -0.694401 6 6 0 0.402712 0.688858 -0.933434 7 1 0 0.744543 -0.184341 1.034243 8 1 0 -1.462855 0.335050 2.003660 9 1 0 -1.414480 2.996529 -1.324326 10 1 0 0.960455 2.695593 -1.578064 11 1 0 1.379680 0.275617 -1.241609 12 1 0 -0.451176 -1.053459 0.062418 13 1 0 -0.294820 0.499941 -1.772103 14 1 0 1.211299 2.392046 0.147598 15 1 0 -0.731928 3.811175 0.091753 16 6 0 -4.039029 3.095572 0.599443 17 6 0 -3.008923 2.059462 0.848055 18 6 0 -3.511498 0.738370 1.087142 19 6 0 -3.903219 0.059966 -0.187981 20 6 0 -4.648706 1.141708 -1.040067 21 6 0 -5.138114 2.386268 -0.255636 22 1 0 -4.481749 3.491860 1.530992 23 1 0 -4.096482 0.513598 1.967097 24 1 0 -3.045155 -0.329357 -0.763593 25 1 0 -3.961407 1.480300 -1.837711 26 1 0 -5.959073 2.078609 0.418316 27 1 0 -3.614979 3.960128 0.058627 28 1 0 -5.567514 3.111501 -0.967847 29 1 0 -5.513390 0.673675 -1.540300 30 1 0 -4.562524 -0.802363 0.010836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496620 0.000000 3 C 2.518574 1.403400 0.000000 4 C 3.035368 2.556080 1.493479 0.000000 5 C 2.536005 2.850740 2.506020 1.538350 0.000000 6 C 1.538831 2.525792 2.809436 2.533677 1.536160 7 H 1.110173 2.140837 3.247046 3.684910 2.955267 8 H 2.191678 1.085998 2.194806 3.495640 3.832665 9 H 3.694865 3.282205 2.136073 1.109548 2.182557 10 H 3.494822 3.920461 3.438848 2.178852 1.104610 11 H 2.179035 3.457174 3.881363 3.492764 2.179940 12 H 1.109792 2.137727 3.252065 3.917018 3.479926 13 H 2.176295 2.939969 3.021390 2.759893 2.172361 14 H 2.764250 3.069972 2.932976 2.176706 1.107013 15 H 3.905153 3.274192 2.139042 1.108310 2.184182 16 C 5.039554 3.732520 2.648012 3.341827 4.820909 17 C 3.622704 2.263723 1.394092 2.592105 3.852295 18 C 3.580229 2.310409 2.274742 3.677939 4.642675 19 C 3.840094 3.027005 3.001731 4.113418 4.938973 20 C 4.894440 4.036998 3.456183 4.197459 5.285887 21 C 5.620937 4.464611 3.588089 4.304834 5.676318 22 H 5.752643 4.333697 3.380211 4.154005 5.622813 23 H 4.354902 3.052206 3.171123 4.617402 5.588327 24 H 3.155567 2.763454 2.940260 3.851573 4.371463 25 H 4.680267 4.044705 3.316988 3.680308 4.679199 26 H 6.230110 4.986854 4.300162 5.217239 6.573327 27 H 5.328742 4.162841 2.851880 3.018047 4.554307 28 H 6.440796 5.364714 4.339146 4.756159 6.159404 29 H 5.771287 5.012376 4.540570 5.255458 6.279436 30 H 4.539926 3.817945 4.016520 5.194935 5.944486 6 7 8 9 10 6 C 0.000000 7 H 2.179697 0.000000 8 H 3.497433 2.466200 0.000000 9 H 2.963162 4.510229 4.261608 0.000000 10 H 2.180277 3.894199 4.926798 2.407335 0.000000 11 H 1.104630 2.407169 4.314546 3.900966 2.478958 12 H 2.180943 1.769054 2.592271 4.387871 4.328888 13 H 1.107070 3.069869 3.955740 2.772562 2.536583 14 H 2.173314 2.764375 3.850623 3.070290 1.770021 15 H 3.476676 4.362614 4.033991 1.770538 2.626209 16 C 5.279303 5.816308 4.028520 3.255603 5.467756 17 C 4.085524 4.376965 2.588309 2.852995 4.695388 18 C 4.405249 4.355236 2.280265 3.913048 5.561691 19 C 4.415002 4.811985 3.291555 4.013540 5.703874 20 C 5.072797 5.928600 4.479354 3.739169 5.845228 21 C 5.834498 6.548089 4.776970 3.921730 6.247963 22 H 6.147209 6.409005 4.393471 4.219755 6.318058 23 H 5.355982 4.979243 2.639926 4.918490 6.549952 24 H 3.599082 4.197029 3.256193 3.746337 5.085135 25 H 4.526547 5.758916 4.723398 3.008214 5.076325 26 H 6.650634 7.102026 5.076346 4.953050 7.228144 27 H 5.275152 6.093758 4.642842 2.771873 5.021195 28 H 6.443134 7.396823 5.778127 4.169890 6.569605 29 H 5.947166 6.821011 5.392694 4.716287 6.782348 30 H 5.269625 5.440061 3.856553 5.111205 6.727822 11 12 13 14 15 11 H 0.000000 12 H 2.611315 0.000000 13 H 1.770789 2.408934 0.000000 14 H 2.537227 3.826563 3.087670 0.000000 15 H 4.328616 4.872817 3.824826 2.406902 0.000000 16 C 6.379970 5.511400 5.136208 5.316489 3.421513 17 C 5.177705 4.104822 4.082118 4.290865 2.970723 18 C 5.436989 3.691379 4.310354 5.091385 4.261330 19 C 5.391258 3.635796 3.965295 5.631119 4.920051 20 C 6.093617 4.863485 4.461398 6.108482 4.873215 21 C 6.921606 5.822394 5.414370 6.362207 4.643868 22 H 7.237948 6.249972 6.114932 5.961054 4.029210 23 H 6.351439 4.401332 5.332395 5.917067 5.070617 24 H 4.491509 2.816974 3.044531 5.133586 4.819402 25 H 5.507614 4.727805 3.795955 5.615124 4.425533 26 H 7.737146 6.346135 6.274862 7.182323 5.516473 27 H 6.341361 5.928382 5.133023 5.075407 2.887086 28 H 7.508707 6.677218 5.938718 6.907542 4.999518 29 H 6.911012 5.583700 5.226605 7.143056 5.947259 30 H 6.167694 4.119331 4.805014 6.599999 5.997061 16 17 18 19 20 16 C 0.000000 17 C 1.482043 0.000000 18 C 2.464252 1.433537 0.000000 19 C 3.139010 2.423040 1.496535 0.000000 20 C 2.622458 2.663863 2.445596 1.565876 0.000000 21 C 1.562773 2.420412 2.676659 2.634621 1.550414 22 H 1.104912 2.165037 2.952981 3.881683 3.487325 23 H 2.922390 2.196528 1.080300 2.210767 3.121299 24 H 3.817825 2.881871 2.186947 1.104163 2.193592 25 H 2.924867 2.907919 3.050843 2.177692 1.106011 26 H 2.180273 2.981347 2.869528 2.944325 2.172953 27 H 1.104426 2.145468 3.383530 3.918566 3.196750 28 H 2.189273 3.309180 3.752590 3.562294 2.174743 29 H 3.552158 3.727869 3.303818 2.190447 1.103162 30 H 3.976732 3.362240 2.153358 1.103550 2.211613 21 22 23 24 25 21 C 0.000000 22 H 2.201179 0.000000 23 H 3.087464 3.034577 0.000000 24 H 3.465995 4.683014 3.045082 0.000000 25 H 2.169880 3.957940 3.928017 2.295235 0.000000 26 H 1.105821 2.327619 2.883960 3.960571 3.072182 27 H 2.212631 1.771560 3.968963 4.404591 3.140964 28 H 1.103445 2.750955 4.186518 4.271243 2.448889 29 H 2.173516 4.294099 3.786170 2.775164 1.774190 30 H 3.251105 4.556067 2.403311 1.768017 2.998169 26 27 28 29 30 26 H 0.000000 27 H 3.027254 0.000000 28 H 1.772466 2.363516 0.000000 29 H 2.451255 4.118411 2.504721 0.000000 30 H 3.227443 4.856073 4.157662 2.342831 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310095 -1.276584 -0.307411 2 6 0 -1.085317 -0.749405 -0.987024 3 6 0 -0.510624 0.464394 -0.579653 4 6 0 -1.254543 1.531727 0.153740 5 6 0 -2.710568 1.117394 0.427308 6 6 0 -2.795042 -0.362261 0.831378 7 1 0 -3.121648 -1.406744 -1.053685 8 1 0 -0.813030 -1.256435 -1.907986 9 1 0 -0.736877 1.751149 1.110281 10 1 0 -3.141725 1.754976 1.219620 11 1 0 -3.831888 -0.623392 1.108810 12 1 0 -2.101565 -2.292062 0.088767 13 1 0 -2.177550 -0.534131 1.734024 14 1 0 -3.323302 1.289588 -0.478443 15 1 0 -1.228443 2.473795 -0.429508 16 6 0 1.991245 1.331169 -0.615963 17 6 0 0.859340 0.398593 -0.829375 18 6 0 1.210549 -0.989876 -0.891283 19 6 0 1.439091 -1.560606 0.473141 20 6 0 2.258234 -0.482333 1.259460 21 6 0 2.942113 0.601501 0.386881 22 1 0 2.534292 1.566532 -1.548988 23 1 0 1.815694 -1.377985 -1.697645 24 1 0 0.506851 -1.781611 1.022014 25 1 0 1.570562 0.020564 1.964771 26 1 0 3.758524 0.127758 -0.189210 27 1 0 1.643985 2.294056 -0.201216 28 1 0 3.413057 1.348368 1.048690 29 1 0 3.027676 -0.987002 1.867929 30 1 0 1.999090 -2.509707 0.414576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7349514 0.6658813 0.5954237 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 416.5039041255 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 0.000093 -0.000137 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903660897009E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 0.000034916 0.000029394 -0.000025872 2 6 0.000077433 0.000171027 -0.000078341 3 6 0.000002914 -0.000212146 0.000194065 4 6 0.000017889 -0.000010901 -0.000064598 5 6 0.000007169 -0.000020513 -0.000032133 6 6 0.000012833 0.000002418 0.000021994 7 1 -0.000003941 -0.000003011 0.000002846 8 1 -0.000060520 0.000001770 -0.000032520 9 1 -0.000013693 0.000008439 0.000012168 10 1 0.000005800 -0.000011302 -0.000001328 11 1 -0.000005821 0.000003162 -0.000006934 12 1 0.000007624 0.000009350 -0.000008608 13 1 -0.000001501 0.000004301 0.000011070 14 1 -0.000004311 0.000003226 0.000001579 15 1 0.000004149 -0.000009516 0.000007263 16 6 0.000007716 0.000013120 -0.000032868 17 6 -0.000061473 0.000040936 0.000011181 18 6 -0.000074090 -0.000011209 -0.000008504 19 6 0.000009872 0.000000875 0.000011455 20 6 0.000001065 -0.000001476 0.000001036 21 6 0.000002254 -0.000003136 0.000009494 22 1 0.000000569 0.000005050 0.000001657 23 1 0.000019763 -0.000004137 -0.000000601 24 1 -0.000003202 -0.000007941 -0.000001032 25 1 0.000003256 0.000007196 0.000004558 26 1 -0.000002872 0.000001024 -0.000000410 27 1 0.000013950 -0.000010231 0.000008415 28 1 0.000001112 0.000000065 -0.000002868 29 1 0.000005848 -0.000002397 -0.000006863 30 1 -0.000004708 0.000006565 0.000004700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212146 RMS 0.000041316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187022 RMS 0.000028189 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 14 15 16 20 21 23 24 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 --- -0.07972 0.00096 0.00195 0.00223 0.00363 Eigenvalues --- 0.00843 0.01029 0.01456 0.01936 0.02271 Eigenvalues --- 0.02567 0.02927 0.03047 0.03055 0.03098 Eigenvalues --- 0.03149 0.03183 0.03307 0.03326 0.03382 Eigenvalues --- 0.03419 0.03815 0.04041 0.04104 0.04540 Eigenvalues --- 0.04686 0.05812 0.05878 0.06505 0.06644 Eigenvalues --- 0.06792 0.06838 0.06874 0.07218 0.07374 Eigenvalues --- 0.07391 0.07476 0.07595 0.08411 0.08783 Eigenvalues --- 0.08959 0.09480 0.09580 0.09662 0.10135 Eigenvalues --- 0.11011 0.12672 0.13714 0.14372 0.15231 Eigenvalues --- 0.16424 0.16665 0.23486 0.24177 0.24488 Eigenvalues --- 0.24549 0.25059 0.25251 0.25402 0.25408 Eigenvalues --- 0.25432 0.25432 0.25455 0.25473 0.25613 Eigenvalues --- 0.26112 0.26926 0.27013 0.27074 0.27451 Eigenvalues --- 0.27490 0.31501 0.31823 0.34577 0.34642 Eigenvalues --- 0.34780 0.35065 0.38014 0.38443 0.41172 Eigenvalues --- 0.41838 0.47468 0.47749 0.76471 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35771 -0.29684 -0.25679 -0.23011 0.22051 D23 D65 D67 D25 D24 1 0.20744 -0.19536 0.18741 0.18244 0.17962 RFO step: Lambda0=4.560448347D-07 Lambda=-1.03485860D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148910 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82820 0.00004 0.00000 0.00005 0.00005 2.82826 R2 2.90797 -0.00004 0.00000 -0.00015 -0.00015 2.90782 R3 2.09792 0.00000 0.00000 0.00001 0.00001 2.09794 R4 2.09720 -0.00001 0.00000 -0.00001 -0.00001 2.09719 R5 2.65204 -0.00016 0.00000 -0.00038 -0.00038 2.65166 R6 2.05224 -0.00002 0.00000 0.00003 0.00003 2.05227 R7 2.82227 0.00006 0.00000 0.00031 0.00031 2.82258 R8 2.63445 0.00008 0.00000 -0.00011 -0.00011 2.63434 R9 2.90706 0.00000 0.00000 0.00001 0.00001 2.90707 R10 2.09674 0.00000 0.00000 0.00000 0.00000 2.09674 R11 2.09440 0.00000 0.00000 0.00001 0.00001 2.09441 R12 2.90292 -0.00006 0.00000 -0.00016 -0.00016 2.90276 R13 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 R14 2.09195 0.00000 0.00000 0.00001 0.00001 2.09197 R15 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08743 R16 2.09206 -0.00001 0.00000 0.00000 0.00000 2.09206 R17 2.80065 -0.00001 0.00000 -0.00005 -0.00005 2.80060 R18 2.95321 -0.00001 0.00000 -0.00001 -0.00001 2.95320 R19 2.08798 0.00000 0.00000 -0.00002 -0.00002 2.08796 R20 2.08706 -0.00001 0.00000 0.00003 0.00003 2.08709 R21 2.70899 0.00003 0.00000 0.00039 0.00039 2.70938 R22 2.82804 -0.00001 0.00000 -0.00001 -0.00001 2.82803 R23 2.04147 -0.00001 0.00000 -0.00004 -0.00004 2.04143 R24 2.95908 0.00000 0.00000 -0.00008 -0.00008 2.95899 R25 2.08657 0.00000 0.00000 -0.00001 -0.00001 2.08656 R26 2.08541 0.00000 0.00000 0.00004 0.00004 2.08545 R27 2.92986 0.00000 0.00000 0.00000 0.00000 2.92986 R28 2.09006 0.00000 0.00000 0.00003 0.00003 2.09008 R29 2.08467 0.00000 0.00000 -0.00002 -0.00002 2.08465 R30 2.08970 0.00000 0.00000 -0.00001 -0.00001 2.08969 R31 2.08521 0.00000 0.00000 -0.00001 -0.00001 2.08520 A1 1.96563 0.00002 0.00000 0.00000 0.00000 1.96563 A2 1.91164 0.00000 0.00000 -0.00012 -0.00012 1.91152 A3 1.90778 0.00000 0.00000 0.00009 0.00009 1.90787 A4 1.91426 0.00001 0.00000 0.00015 0.00015 1.91442 A5 1.91634 -0.00002 0.00000 -0.00012 -0.00012 1.91622 A6 1.84424 0.00000 0.00000 0.00000 0.00000 1.84424 A7 2.10362 0.00003 0.00000 0.00012 0.00012 2.10373 A8 2.01066 0.00002 0.00000 0.00031 0.00031 2.01097 A9 2.14992 -0.00005 0.00000 -0.00038 -0.00038 2.14954 A10 2.16118 -0.00006 0.00000 -0.00027 -0.00027 2.16090 A11 1.88556 0.00019 0.00000 0.00044 0.00044 1.88600 A12 2.22835 -0.00013 0.00000 -0.00027 -0.00027 2.22808 A13 1.94582 0.00004 0.00000 0.00039 0.00039 1.94621 A14 1.90952 -0.00002 0.00000 -0.00011 -0.00011 1.90940 A15 1.91486 -0.00002 0.00000 -0.00017 -0.00017 1.91469 A16 1.91935 0.00001 0.00000 0.00007 0.00007 1.91942 A17 1.92283 -0.00002 0.00000 -0.00015 -0.00015 1.92268 A18 1.84897 0.00000 0.00000 -0.00004 -0.00004 1.84893 A19 1.93719 -0.00001 0.00000 -0.00002 -0.00002 1.93717 A20 1.91934 0.00002 0.00000 0.00008 0.00008 1.91942 A21 1.91398 -0.00001 0.00000 -0.00006 -0.00006 1.91392 A22 1.92392 -0.00001 0.00000 0.00001 0.00001 1.92393 A23 1.91198 0.00001 0.00000 0.00001 0.00001 1.91200 A24 1.85568 0.00000 0.00000 -0.00002 -0.00002 1.85565 A25 1.93941 -0.00002 0.00000 -0.00019 -0.00019 1.93922 A26 1.91899 0.00002 0.00000 0.00013 0.00013 1.91912 A27 1.91279 -0.00001 0.00000 -0.00002 -0.00002 1.91277 A28 1.92344 0.00000 0.00000 0.00010 0.00010 1.92354 A29 1.91063 0.00001 0.00000 -0.00002 -0.00002 1.91062 A30 1.85674 0.00000 0.00000 0.00001 0.00001 1.85676 A31 1.83724 0.00000 0.00000 -0.00009 -0.00009 1.83715 A32 1.96905 0.00000 0.00000 0.00013 0.00013 1.96919 A33 1.94179 -0.00002 0.00000 -0.00011 -0.00011 1.94168 A34 1.92015 0.00000 0.00000 0.00015 0.00015 1.92031 A35 1.93628 0.00001 0.00000 -0.00008 -0.00008 1.93619 A36 1.86077 0.00000 0.00000 0.00001 0.00001 1.86078 A37 2.33926 -0.00011 0.00000 0.00009 0.00009 2.33935 A38 1.86942 0.00010 0.00000 -0.00058 -0.00058 1.86884 A39 2.01371 0.00000 0.00000 0.00026 0.00026 2.01397 A40 1.94703 0.00000 0.00000 0.00003 0.00003 1.94706 A41 2.11465 -0.00001 0.00000 -0.00003 -0.00003 2.11462 A42 2.04651 0.00001 0.00000 0.00012 0.00012 2.04663 A43 1.84950 0.00000 0.00000 0.00017 0.00017 1.84967 A44 1.98298 0.00000 0.00000 0.00009 0.00009 1.98306 A45 1.93596 0.00000 0.00000 -0.00022 -0.00022 1.93574 A46 1.90697 -0.00001 0.00000 0.00008 0.00008 1.90705 A47 1.93202 0.00000 0.00000 -0.00011 -0.00011 1.93192 A48 1.85738 0.00000 0.00000 -0.00001 -0.00001 1.85737 A49 2.01474 0.00000 0.00000 -0.00021 -0.00021 2.01453 A50 1.88397 0.00000 0.00000 0.00005 0.00005 1.88402 A51 1.90374 0.00000 0.00000 0.00005 0.00005 1.90379 A52 1.89157 0.00000 0.00000 -0.00006 -0.00006 1.89151 A53 1.89924 0.00000 0.00000 0.00018 0.00018 1.89942 A54 1.86496 0.00000 0.00000 0.00000 0.00000 1.86496 A55 2.00332 0.00000 0.00000 -0.00030 -0.00030 2.00302 A56 1.89118 0.00000 0.00000 0.00011 0.00011 1.89129 A57 1.90555 0.00000 0.00000 0.00005 0.00005 1.90560 A58 1.89586 0.00000 0.00000 0.00007 0.00007 1.89593 A59 1.90061 0.00000 0.00000 0.00008 0.00008 1.90069 A60 1.86223 0.00000 0.00000 0.00001 0.00001 1.86224 D1 -0.01186 0.00000 0.00000 -0.00152 -0.00152 -0.01337 D2 -2.95182 -0.00002 0.00000 -0.00170 -0.00170 -2.95353 D3 2.12332 0.00001 0.00000 -0.00141 -0.00141 2.12192 D4 -0.81664 0.00000 0.00000 -0.00159 -0.00159 -0.81824 D5 -2.14693 0.00001 0.00000 -0.00143 -0.00143 -2.14836 D6 1.19629 0.00000 0.00000 -0.00162 -0.00162 1.19467 D7 0.72878 0.00001 0.00000 0.00133 0.00133 0.73011 D8 2.86302 0.00001 0.00000 0.00141 0.00141 2.86443 D9 -1.38513 0.00002 0.00000 0.00149 0.00149 -1.38365 D10 -1.40492 0.00000 0.00000 0.00137 0.00137 -1.40355 D11 0.72932 0.00000 0.00000 0.00146 0.00146 0.73078 D12 2.76435 0.00000 0.00000 0.00153 0.00153 2.76588 D13 2.85903 0.00000 0.00000 0.00135 0.00135 2.86038 D14 -1.28992 0.00000 0.00000 0.00144 0.00144 -1.28848 D15 0.74511 0.00001 0.00000 0.00151 0.00151 0.74663 D16 -0.39065 0.00002 0.00000 0.00056 0.00056 -0.39009 D17 2.62371 0.00000 0.00000 -0.00027 -0.00027 2.62344 D18 2.53271 0.00005 0.00000 0.00085 0.00085 2.53356 D19 -0.73612 0.00003 0.00000 0.00003 0.00003 -0.73609 D20 0.02085 -0.00001 0.00000 0.00075 0.00075 0.02160 D21 2.14771 0.00002 0.00000 0.00101 0.00101 2.14872 D22 -2.11409 0.00000 0.00000 0.00080 0.00080 -2.11328 D23 -2.96770 -0.00001 0.00000 0.00169 0.00169 -2.96601 D24 -0.84084 0.00001 0.00000 0.00196 0.00196 -0.83888 D25 1.18055 0.00000 0.00000 0.00175 0.00175 1.18229 D26 -3.13079 0.00001 0.00000 0.00087 0.00087 -3.12992 D27 -0.38867 0.00000 0.00000 0.00016 0.00016 -0.38851 D28 -0.12278 0.00000 0.00000 0.00001 0.00001 -0.12277 D29 2.61934 -0.00001 0.00000 -0.00070 -0.00070 2.61864 D30 0.70250 0.00000 0.00000 -0.00094 -0.00094 0.70156 D31 2.83610 0.00000 0.00000 -0.00089 -0.00089 2.83521 D32 -1.41245 0.00001 0.00000 -0.00091 -0.00091 -1.41336 D33 -1.41866 0.00000 0.00000 -0.00110 -0.00111 -1.41976 D34 0.71494 0.00000 0.00000 -0.00105 -0.00105 0.71389 D35 2.74957 0.00000 0.00000 -0.00107 -0.00107 2.74850 D36 2.83284 0.00000 0.00000 -0.00101 -0.00101 2.83184 D37 -1.31675 0.00000 0.00000 -0.00095 -0.00095 -1.31770 D38 0.71789 0.00000 0.00000 -0.00097 -0.00097 0.71692 D39 -1.09498 0.00003 0.00000 0.00007 0.00007 -1.09491 D40 3.05655 0.00001 0.00000 -0.00003 -0.00003 3.05651 D41 1.02020 0.00001 0.00000 -0.00010 -0.00010 1.02011 D42 3.05728 0.00001 0.00000 -0.00002 -0.00002 3.05725 D43 0.92562 0.00000 0.00000 -0.00013 -0.00013 0.92549 D44 -1.11073 0.00000 0.00000 -0.00019 -0.00019 -1.11092 D45 1.02115 0.00001 0.00000 -0.00001 -0.00001 1.02114 D46 -1.11051 0.00000 0.00000 -0.00011 -0.00011 -1.11062 D47 3.13633 0.00000 0.00000 -0.00017 -0.00017 3.13616 D48 2.05358 0.00001 0.00000 -0.00092 -0.00092 2.05265 D49 -0.66401 0.00000 0.00000 -0.00003 -0.00003 -0.66404 D50 -2.13547 0.00001 0.00000 -0.00072 -0.00072 -2.13619 D51 1.43012 0.00000 0.00000 0.00017 0.00017 1.43030 D52 -0.04509 0.00000 0.00000 -0.00071 -0.00071 -0.04579 D53 -2.76267 -0.00001 0.00000 0.00019 0.00019 -2.76248 D54 -0.40186 0.00001 0.00000 -0.00039 -0.00039 -0.40225 D55 1.72026 0.00001 0.00000 -0.00042 -0.00042 1.71984 D56 -2.54104 0.00001 0.00000 -0.00033 -0.00033 -2.54137 D57 -2.52804 0.00000 0.00000 -0.00058 -0.00058 -2.52863 D58 -0.40592 0.00000 0.00000 -0.00061 -0.00061 -0.40653 D59 1.61596 0.00000 0.00000 -0.00051 -0.00051 1.61545 D60 1.70044 -0.00001 0.00000 -0.00063 -0.00063 1.69981 D61 -2.46063 0.00000 0.00000 -0.00066 -0.00066 -2.46129 D62 -0.43875 0.00000 0.00000 -0.00056 -0.00056 -0.43931 D63 -1.45427 0.00003 0.00000 -0.00005 -0.00005 -1.45432 D64 2.30656 0.00002 0.00000 -0.00028 -0.00028 2.30627 D65 1.37266 -0.00001 0.00000 -0.00061 -0.00061 1.37205 D66 -1.14970 -0.00002 0.00000 -0.00084 -0.00084 -1.15054 D67 -0.73793 0.00001 0.00000 0.00147 0.00147 -0.73646 D68 1.35599 0.00000 0.00000 0.00174 0.00174 1.35773 D69 -2.83574 0.00000 0.00000 0.00162 0.00162 -2.83411 D70 1.81083 0.00001 0.00000 0.00165 0.00165 1.81248 D71 -2.37843 0.00001 0.00000 0.00191 0.00191 -2.37652 D72 -0.28697 0.00001 0.00000 0.00180 0.00180 -0.28518 D73 -0.29577 0.00000 0.00000 -0.00166 -0.00166 -0.29743 D74 1.82307 -0.00001 0.00000 -0.00184 -0.00184 1.82123 D75 -2.43988 -0.00001 0.00000 -0.00178 -0.00178 -2.44166 D76 -2.43865 0.00000 0.00000 -0.00191 -0.00191 -2.44056 D77 -0.31981 0.00000 0.00000 -0.00209 -0.00209 -0.32190 D78 1.70042 0.00000 0.00000 -0.00203 -0.00203 1.69839 D79 1.80461 0.00000 0.00000 -0.00188 -0.00188 1.80272 D80 -2.35975 0.00000 0.00000 -0.00206 -0.00206 -2.36180 D81 -0.33951 0.00000 0.00000 -0.00200 -0.00200 -0.34151 D82 0.91640 0.00000 0.00000 0.00137 0.00137 0.91778 D83 -1.20316 0.00000 0.00000 0.00139 0.00139 -1.20178 D84 3.05825 0.00000 0.00000 0.00129 0.00129 3.05954 D85 -1.19833 0.00000 0.00000 0.00150 0.00150 -1.19683 D86 2.96529 0.00000 0.00000 0.00151 0.00151 2.96680 D87 0.94351 0.00000 0.00000 0.00141 0.00141 0.94493 D88 3.06291 0.00000 0.00000 0.00143 0.00143 3.06434 D89 0.94334 0.00000 0.00000 0.00144 0.00144 0.94478 D90 -1.07844 0.00000 0.00000 0.00135 0.00135 -1.07709 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007260 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in Energy=-2.894126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099326 -0.034725 0.328672 2 6 0 -1.202505 0.705950 1.017404 3 6 0 -1.662667 1.931319 0.511752 4 6 0 -0.857088 2.817105 -0.381217 5 6 0 0.517239 2.201497 -0.695510 6 6 0 0.400927 0.688517 -0.934033 7 1 0 0.744999 -0.182799 1.034144 8 1 0 -1.463212 0.335049 2.004263 9 1 0 -1.415800 2.997609 -1.322679 10 1 0 0.958357 2.694865 -1.579910 11 1 0 1.377242 0.274832 -1.243651 12 1 0 -0.450760 -1.053533 0.063817 13 1 0 -0.298020 0.499644 -1.771531 14 1 0 1.211603 2.391625 0.145444 15 1 0 -0.731078 3.810814 0.093150 16 6 0 -4.039317 3.095613 0.599786 17 6 0 -3.009170 2.059739 0.849042 18 6 0 -3.511329 0.738174 1.087631 19 6 0 -3.902583 0.060019 -0.187762 20 6 0 -4.646463 1.142131 -1.040703 21 6 0 -5.137472 2.386058 -0.256267 22 1 0 -4.482808 3.491873 1.530969 23 1 0 -4.096167 0.512848 1.967513 24 1 0 -3.044462 -0.330343 -0.762579 25 1 0 -3.957565 1.481433 -1.836684 26 1 0 -5.958735 2.077619 0.416950 27 1 0 -3.614987 3.960217 0.059239 28 1 0 -5.566795 3.111278 -0.968532 29 1 0 -5.510015 0.674310 -1.543061 30 1 0 -4.562912 -0.801612 0.010803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496648 0.000000 3 C 2.518508 1.403197 0.000000 4 C 3.034976 2.555862 1.493642 0.000000 5 C 2.535703 2.851010 2.506486 1.538353 0.000000 6 C 1.538752 2.525749 2.809497 2.533593 1.536076 7 H 1.110180 2.140777 3.246420 3.683661 2.954395 8 H 2.191922 1.086014 2.194413 3.495497 3.833352 9 H 3.695283 3.282253 2.136131 1.109545 2.182608 10 H 3.494573 3.920606 3.439160 2.178910 1.104609 11 H 2.179055 3.457359 3.881551 3.492732 2.179931 12 H 1.109785 2.137810 3.252493 3.917269 3.479773 13 H 2.176208 2.939186 3.020817 2.759738 2.172273 14 H 2.763926 3.070787 2.933853 2.176669 1.107021 15 H 3.904197 3.273632 2.139062 1.108314 2.184075 16 C 5.039449 3.732612 2.647979 3.341633 4.820730 17 C 3.622810 2.263874 1.394032 2.592026 3.852441 18 C 3.579826 2.310116 2.274375 3.677562 4.642227 19 C 3.839329 3.026562 3.001385 4.112662 4.937466 20 C 4.892508 4.035703 3.454848 4.195214 5.282540 21 C 5.620077 4.464187 3.587606 4.303847 5.674748 22 H 5.753028 4.334224 3.380433 4.154228 5.623411 23 H 4.354351 3.051766 3.170682 4.617117 5.588090 24 H 3.154687 2.763160 2.940816 3.851814 4.370404 25 H 4.676912 4.041973 3.314228 3.676324 4.673825 26 H 6.229162 4.986356 4.299604 5.216389 6.571998 27 H 5.328417 4.162739 2.851797 3.017733 4.553903 28 H 6.439976 5.364380 4.338866 4.755293 6.157736 29 H 5.769027 5.011150 4.539209 5.252730 6.275224 30 H 4.540127 3.818157 4.016377 5.194412 5.943524 6 7 8 9 10 6 C 0.000000 7 H 2.179747 0.000000 8 H 3.497647 2.466879 0.000000 9 H 2.963689 4.509841 4.261457 0.000000 10 H 2.180210 3.893552 4.927375 2.407166 0.000000 11 H 1.104622 2.407802 4.315177 3.901390 2.478929 12 H 2.180783 1.769053 2.592017 4.389240 4.328734 13 H 1.107070 3.070086 3.954919 2.773216 2.536571 14 H 2.173256 2.763181 3.852188 3.070155 1.770010 15 H 3.476388 4.360415 4.033523 1.770514 2.626531 16 C 5.278492 5.816041 4.028596 3.253970 5.467031 17 C 4.085140 4.376874 2.588257 2.852157 4.695154 18 C 4.404014 4.355155 2.279804 3.912274 5.560801 19 C 4.412724 4.811656 3.291071 4.012676 5.701687 20 C 5.068855 5.926912 4.478424 3.736240 5.840868 21 C 5.832228 6.547340 4.776696 3.919448 6.245521 22 H 6.147024 6.409370 4.394031 4.218310 6.318154 23 H 5.354782 4.979155 2.639207 4.917700 6.549323 24 H 3.596968 4.196427 3.255536 3.747201 5.083550 25 H 4.521056 5.755469 4.721108 3.003924 5.069975 26 H 6.648313 7.101441 5.076006 4.950853 7.225968 27 H 5.274294 6.092988 4.642746 2.769970 5.020299 28 H 6.440859 7.395972 5.777919 4.167625 6.566947 29 H 5.942252 6.819224 5.392145 4.712630 6.776713 30 H 5.268102 5.440962 3.856685 5.110437 6.726078 11 12 13 14 15 11 H 0.000000 12 H 2.610674 0.000000 13 H 1.770791 2.409189 0.000000 14 H 2.537289 3.826125 3.087612 0.000000 15 H 4.328420 4.872505 3.824711 2.406416 0.000000 16 C 6.379199 5.511843 5.134150 5.317348 3.422373 17 C 5.177438 4.105423 4.080641 4.291867 2.971084 18 C 5.435779 3.691272 4.307790 5.091925 4.261444 19 C 5.388655 3.635708 3.961625 5.630481 4.919941 20 C 6.089205 4.862595 4.455991 6.106154 4.872138 21 C 6.919083 5.822243 5.410627 6.361774 4.644172 22 H 7.237959 6.250653 6.113296 5.962931 4.030450 23 H 6.350310 4.400750 5.329779 5.917953 5.070862 24 H 4.488779 2.816598 3.041350 5.133002 4.820083 25 H 5.501612 4.726059 3.789515 5.610489 4.422725 26 H 7.734610 6.345597 6.270817 7.182344 5.516993 27 H 6.340499 5.928747 5.131233 5.075813 2.887975 28 H 7.506048 6.677215 5.935101 6.906919 5.000068 29 H 6.905327 5.582433 5.219923 7.140054 5.945846 30 H 6.165859 4.120202 4.802008 6.599994 5.997016 16 17 18 19 20 16 C 0.000000 17 C 1.482014 0.000000 18 C 2.464606 1.433744 0.000000 19 C 3.139070 2.423227 1.496530 0.000000 20 C 2.622198 2.663431 2.445714 1.565832 0.000000 21 C 1.562767 2.420303 2.676925 2.634407 1.550414 22 H 1.104902 2.165096 2.953503 3.881793 3.487343 23 H 2.923112 2.196682 1.080278 2.210823 3.122209 24 H 3.818763 2.882891 2.187000 1.104160 2.193613 25 H 2.923807 2.906374 3.050111 2.177701 1.106025 26 H 2.180345 2.981100 2.869447 2.943492 2.173004 27 H 1.104440 2.145372 3.383770 3.918579 3.196157 28 H 2.189305 3.309193 3.752915 3.562216 2.174801 29 H 3.552106 3.727707 3.304447 2.190440 1.103151 30 H 3.976105 3.362155 2.153213 1.103571 2.211511 21 22 23 24 25 21 C 0.000000 22 H 2.201278 0.000000 23 H 3.088436 3.035565 0.000000 24 H 3.466393 4.683859 3.044743 0.000000 25 H 2.169849 3.957124 3.928012 2.295645 0.000000 26 H 1.105816 2.327984 2.884773 3.960121 3.072293 27 H 2.212574 1.771566 3.969559 4.405654 3.139467 28 H 1.103441 2.750888 4.187475 4.271923 2.449429 29 H 2.173639 4.294587 3.788030 2.774424 1.774193 30 H 3.250029 4.555363 2.402992 1.768023 2.998657 26 27 28 29 30 26 H 0.000000 27 H 3.027423 0.000000 28 H 1.772464 2.363592 0.000000 29 H 2.451993 4.117728 2.504419 0.000000 30 H 3.225407 4.855504 4.156631 2.343042 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310111 -1.275911 -0.307673 2 6 0 -1.085211 -0.749321 -0.987585 3 6 0 -0.510183 0.464335 -0.580962 4 6 0 -1.253933 1.531881 0.152624 5 6 0 -2.709594 1.117567 0.428172 6 6 0 -2.793535 -0.362083 0.832053 7 1 0 -3.122098 -1.404798 -1.053706 8 1 0 -0.812707 -1.256757 -1.908279 9 1 0 -0.735171 1.752212 1.108360 10 1 0 -3.139690 1.755010 1.221168 11 1 0 -3.829949 -0.623327 1.110955 12 1 0 -2.102355 -2.291856 0.087699 13 1 0 -2.174685 -0.534147 1.733731 14 1 0 -3.323541 1.289954 -0.476730 15 1 0 -1.228794 2.473515 -0.431373 16 6 0 1.991822 1.330664 -0.616205 17 6 0 0.859799 0.398416 -0.830224 18 6 0 1.210264 -0.990491 -0.891326 19 6 0 1.438119 -1.560678 0.473434 20 6 0 2.255777 -0.481759 1.260327 21 6 0 2.941448 0.600981 0.387794 22 1 0 2.535742 1.565682 -1.548795 23 1 0 1.815205 -1.379379 -1.697436 24 1 0 0.505649 -1.782523 1.021571 25 1 0 1.566728 0.022088 1.963634 26 1 0 3.757993 0.126263 -0.187293 27 1 0 1.644437 2.293739 -0.201964 28 1 0 3.412378 1.347888 1.049562 29 1 0 3.023844 -0.985874 1.870969 30 1 0 1.999038 -2.509291 0.415352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7344275 0.6661678 0.5957622 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 416.5298026753 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000091 0.000053 0.000089 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903657920254E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 -0.000000368 -0.000011163 0.000018503 2 6 0.000059172 0.000005048 0.000027708 3 6 0.000086212 0.000030856 -0.000040915 4 6 -0.000024029 0.000019143 -0.000014880 5 6 -0.000006327 0.000009932 -0.000008860 6 6 0.000015797 -0.000006671 0.000004704 7 1 0.000001316 -0.000000930 -0.000003763 8 1 -0.000011599 -0.000026938 -0.000018975 9 1 -0.000005597 -0.000000028 0.000012057 10 1 -0.000001022 -0.000003159 -0.000001010 11 1 -0.000002144 0.000000274 -0.000003498 12 1 -0.000000028 0.000002855 0.000002324 13 1 -0.000002170 -0.000002043 0.000000774 14 1 -0.000000978 0.000004029 -0.000000286 15 1 0.000000663 -0.000004383 0.000005788 16 6 0.000017740 0.000013828 -0.000038293 17 6 -0.000099455 -0.000106103 0.000048277 18 6 -0.000046226 0.000098216 -0.000004999 19 6 -0.000003617 -0.000007794 0.000000835 20 6 -0.000005116 0.000006385 -0.000001018 21 6 0.000002860 -0.000010646 0.000005720 22 1 -0.000002021 -0.000004207 0.000000552 23 1 0.000018592 -0.000005329 0.000000252 24 1 -0.000005517 -0.000002743 -0.000002210 25 1 0.000000887 0.000002427 0.000001679 26 1 -0.000000631 0.000001670 -0.000000408 27 1 0.000010622 -0.000003258 0.000013727 28 1 0.000002665 -0.000000973 -0.000002351 29 1 0.000001200 0.000000958 -0.000002653 30 1 -0.000000881 0.000000746 0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106103 RMS 0.000025034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128050 RMS 0.000020348 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 14 15 16 20 21 23 24 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 --- -0.07479 0.00002 0.00115 0.00212 0.00341 Eigenvalues --- 0.00811 0.01028 0.01468 0.01873 0.02194 Eigenvalues --- 0.02571 0.02903 0.03047 0.03055 0.03090 Eigenvalues --- 0.03147 0.03180 0.03307 0.03326 0.03382 Eigenvalues --- 0.03419 0.03812 0.04044 0.04103 0.04538 Eigenvalues --- 0.04679 0.05795 0.05881 0.06489 0.06646 Eigenvalues --- 0.06788 0.06838 0.06874 0.07225 0.07376 Eigenvalues --- 0.07389 0.07476 0.07599 0.08416 0.08762 Eigenvalues --- 0.08963 0.09481 0.09579 0.09675 0.10120 Eigenvalues --- 0.11003 0.12685 0.13765 0.14399 0.15266 Eigenvalues --- 0.16419 0.16670 0.23418 0.24177 0.24491 Eigenvalues --- 0.24549 0.25052 0.25251 0.25401 0.25406 Eigenvalues --- 0.25431 0.25432 0.25455 0.25472 0.25584 Eigenvalues --- 0.26114 0.26883 0.27009 0.27073 0.27451 Eigenvalues --- 0.27491 0.31501 0.31814 0.34583 0.34646 Eigenvalues --- 0.34782 0.35065 0.38015 0.38456 0.41173 Eigenvalues --- 0.41886 0.47475 0.47766 0.76470 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35208 -0.29868 -0.27813 -0.23226 0.22070 D23 D18 D65 D25 D17 1 0.20459 -0.18901 -0.18731 0.17749 -0.17628 RFO step: Lambda0=2.405913108D-07 Lambda=-1.24866484D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06946377 RMS(Int)= 0.00227355 Iteration 2 RMS(Cart)= 0.00297172 RMS(Int)= 0.00033438 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00033436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82826 0.00000 0.00000 -0.00080 -0.00083 2.82742 R2 2.90782 0.00001 0.00000 0.00038 0.00015 2.90796 R3 2.09794 0.00000 0.00000 0.00175 0.00175 2.09969 R4 2.09719 0.00000 0.00000 -0.00241 -0.00241 2.09478 R5 2.65166 0.00005 0.00000 0.01377 0.01393 2.66559 R6 2.05227 -0.00001 0.00000 -0.00043 -0.00043 2.05184 R7 2.82258 -0.00001 0.00000 -0.00412 -0.00405 2.81853 R8 2.63434 0.00011 0.00000 0.00107 0.00107 2.63541 R9 2.90707 0.00000 0.00000 0.00150 0.00142 2.90849 R10 2.09674 -0.00001 0.00000 -0.00013 -0.00013 2.09660 R11 2.09441 0.00000 0.00000 0.00061 0.00061 2.09502 R12 2.90276 0.00001 0.00000 0.00319 0.00331 2.90608 R13 2.08741 0.00000 0.00000 0.00030 0.00030 2.08770 R14 2.09197 0.00000 0.00000 -0.00076 -0.00076 2.09120 R15 2.08743 0.00000 0.00000 -0.00071 -0.00071 2.08672 R16 2.09206 0.00000 0.00000 0.00043 0.00043 2.09249 R17 2.80060 -0.00001 0.00000 0.00439 0.00466 2.80526 R18 2.95320 -0.00001 0.00000 0.00019 0.00026 2.95346 R19 2.08796 0.00000 0.00000 -0.00049 -0.00049 2.08747 R20 2.08709 -0.00001 0.00000 -0.00062 -0.00062 2.08647 R21 2.70938 -0.00006 0.00000 -0.00706 -0.00692 2.70246 R22 2.82803 0.00002 0.00000 0.00468 0.00466 2.83269 R23 2.04143 -0.00001 0.00000 -0.00024 -0.00024 2.04119 R24 2.95899 0.00000 0.00000 -0.00186 -0.00212 2.95688 R25 2.08656 0.00000 0.00000 -0.00166 -0.00166 2.08490 R26 2.08545 0.00000 0.00000 0.00143 0.00143 2.08688 R27 2.92986 -0.00002 0.00000 -0.00222 -0.00239 2.92746 R28 2.09008 0.00000 0.00000 0.00119 0.00119 2.09127 R29 2.08465 0.00000 0.00000 -0.00160 -0.00160 2.08306 R30 2.08969 0.00000 0.00000 0.00020 0.00020 2.08989 R31 2.08520 0.00000 0.00000 -0.00151 -0.00151 2.08370 A1 1.96563 0.00000 0.00000 -0.00993 -0.01159 1.95404 A2 1.91152 0.00000 0.00000 -0.00374 -0.00323 1.90829 A3 1.90787 0.00000 0.00000 0.00900 0.00943 1.91731 A4 1.91442 0.00000 0.00000 -0.00511 -0.00492 1.90949 A5 1.91622 0.00000 0.00000 0.00956 0.01024 1.92646 A6 1.84424 0.00000 0.00000 0.00096 0.00077 1.84500 A7 2.10373 0.00000 0.00000 -0.00948 -0.01064 2.09309 A8 2.01097 -0.00001 0.00000 -0.00379 -0.00329 2.00768 A9 2.14954 0.00002 0.00000 0.01391 0.01455 2.16409 A10 2.16090 0.00000 0.00000 0.01012 0.00921 2.17011 A11 1.88600 0.00010 0.00000 -0.00846 -0.00798 1.87803 A12 2.22808 -0.00010 0.00000 -0.00109 -0.00067 2.22741 A13 1.94621 0.00000 0.00000 0.00347 0.00224 1.94845 A14 1.90940 -0.00001 0.00000 0.00072 0.00117 1.91057 A15 1.91469 0.00000 0.00000 -0.00089 -0.00056 1.91412 A16 1.91942 0.00001 0.00000 -0.00274 -0.00246 1.91696 A17 1.92268 0.00000 0.00000 -0.00070 -0.00029 1.92239 A18 1.84893 0.00000 0.00000 -0.00006 -0.00023 1.84870 A19 1.93717 0.00001 0.00000 0.00457 0.00379 1.94096 A20 1.91942 0.00000 0.00000 -0.00364 -0.00311 1.91631 A21 1.91392 0.00000 0.00000 0.00095 0.00089 1.91480 A22 1.92393 0.00000 0.00000 -0.00168 -0.00151 1.92242 A23 1.91200 0.00000 0.00000 -0.00022 0.00007 1.91207 A24 1.85565 0.00000 0.00000 -0.00019 -0.00031 1.85535 A25 1.93922 0.00001 0.00000 -0.00824 -0.00937 1.92984 A26 1.91912 0.00000 0.00000 0.00261 0.00325 1.92237 A27 1.91277 0.00000 0.00000 0.00099 0.00103 1.91380 A28 1.92354 0.00000 0.00000 0.00258 0.00282 1.92636 A29 1.91062 0.00000 0.00000 0.00143 0.00186 1.91248 A30 1.85676 0.00000 0.00000 0.00106 0.00088 1.85764 A31 1.83715 0.00001 0.00000 -0.00218 -0.00253 1.83462 A32 1.96919 0.00000 0.00000 0.00043 0.00057 1.96975 A33 1.94168 -0.00001 0.00000 0.00058 0.00065 1.94232 A34 1.92031 -0.00001 0.00000 -0.00128 -0.00125 1.91906 A35 1.93619 0.00001 0.00000 0.00248 0.00264 1.93884 A36 1.86078 0.00000 0.00000 0.00004 -0.00001 1.86077 A37 2.33935 -0.00012 0.00000 -0.01249 -0.01247 2.32688 A38 1.86884 0.00013 0.00000 0.01293 0.01292 1.88176 A39 2.01397 -0.00001 0.00000 -0.00549 -0.00566 2.00831 A40 1.94706 0.00001 0.00000 0.00773 0.00703 1.95409 A41 2.11462 -0.00001 0.00000 0.00498 0.00512 2.11974 A42 2.04663 0.00000 0.00000 0.00058 0.00070 2.04733 A43 1.84967 0.00000 0.00000 0.00273 0.00152 1.85119 A44 1.98306 0.00000 0.00000 0.00556 0.00594 1.98900 A45 1.93574 0.00000 0.00000 -0.00957 -0.00926 1.92648 A46 1.90705 0.00000 0.00000 0.00387 0.00412 1.91117 A47 1.93192 0.00000 0.00000 -0.00243 -0.00203 1.92989 A48 1.85737 0.00000 0.00000 -0.00017 -0.00033 1.85704 A49 2.01453 -0.00001 0.00000 -0.01772 -0.01887 1.99566 A50 1.88402 0.00000 0.00000 0.00042 0.00058 1.88460 A51 1.90379 0.00001 0.00000 0.00794 0.00844 1.91223 A52 1.89151 0.00001 0.00000 0.00027 0.00048 1.89199 A53 1.89942 0.00000 0.00000 0.00969 0.01011 1.90953 A54 1.86496 0.00000 0.00000 0.00040 0.00021 1.86518 A55 2.00302 0.00000 0.00000 -0.01386 -0.01455 1.98847 A56 1.89129 -0.00001 0.00000 0.00006 0.00011 1.89140 A57 1.90560 0.00000 0.00000 0.00561 0.00595 1.91155 A58 1.89593 0.00000 0.00000 0.00033 0.00045 1.89638 A59 1.90069 0.00000 0.00000 0.00785 0.00811 1.90880 A60 1.86224 0.00000 0.00000 0.00087 0.00075 1.86299 D1 -0.01337 -0.00001 0.00000 -0.09467 -0.09440 -0.10777 D2 -2.95353 -0.00001 0.00000 -0.09972 -0.09942 -3.05295 D3 2.12192 0.00000 0.00000 -0.11068 -0.11069 2.01122 D4 -0.81824 -0.00001 0.00000 -0.11573 -0.11572 -0.93396 D5 -2.14836 0.00000 0.00000 -0.10659 -0.10631 -2.25466 D6 1.19467 -0.00001 0.00000 -0.11164 -0.11133 1.08334 D7 0.73011 0.00000 0.00000 0.09000 0.09007 0.82017 D8 2.86443 0.00000 0.00000 0.08951 0.08954 2.95397 D9 -1.38365 0.00000 0.00000 0.09289 0.09311 -1.29054 D10 -1.40355 -0.00001 0.00000 0.10527 0.10542 -1.29812 D11 0.73078 0.00000 0.00000 0.10478 0.10490 0.83567 D12 2.76588 0.00000 0.00000 0.10817 0.10846 2.87435 D13 2.86038 -0.00001 0.00000 0.10159 0.10149 2.96188 D14 -1.28848 0.00000 0.00000 0.10110 0.10097 -1.18751 D15 0.74663 0.00000 0.00000 0.10448 0.10453 0.85116 D16 -0.39009 0.00001 0.00000 0.00985 0.01016 -0.37993 D17 2.62344 0.00000 0.00000 0.01407 0.01435 2.63779 D18 2.53356 0.00001 0.00000 0.01292 0.01318 2.54674 D19 -0.73609 0.00001 0.00000 0.01715 0.01737 -0.71872 D20 0.02160 0.00000 0.00000 0.07525 0.07532 0.09691 D21 2.14872 0.00001 0.00000 0.07458 0.07449 2.22322 D22 -2.11328 0.00000 0.00000 0.07442 0.07457 -2.03871 D23 -2.96601 -0.00001 0.00000 0.07046 0.07058 -2.89543 D24 -0.83888 0.00000 0.00000 0.06979 0.06976 -0.76913 D25 1.18229 -0.00001 0.00000 0.06963 0.06983 1.25213 D26 -3.12992 -0.00001 0.00000 0.01332 0.01350 -3.11642 D27 -0.38851 -0.00001 0.00000 -0.00214 -0.00214 -0.39064 D28 -0.12277 0.00000 0.00000 0.01878 0.01878 -0.10400 D29 2.61864 0.00000 0.00000 0.00333 0.00314 2.62178 D30 0.70156 -0.00001 0.00000 -0.07118 -0.07118 0.63038 D31 2.83521 0.00000 0.00000 -0.07272 -0.07268 2.76254 D32 -1.41336 -0.00001 0.00000 -0.07450 -0.07434 -1.48770 D33 -1.41976 0.00000 0.00000 -0.07254 -0.07247 -1.49223 D34 0.71389 0.00000 0.00000 -0.07408 -0.07396 0.63992 D35 2.74850 0.00000 0.00000 -0.07586 -0.07563 2.67288 D36 2.83184 -0.00001 0.00000 -0.07044 -0.07058 2.76126 D37 -1.31770 0.00000 0.00000 -0.07198 -0.07207 -1.38977 D38 0.71692 -0.00001 0.00000 -0.07376 -0.07374 0.64318 D39 -1.09491 0.00000 0.00000 -0.01050 -0.00987 -1.10478 D40 3.05651 0.00000 0.00000 -0.01000 -0.00957 3.04694 D41 1.02011 0.00000 0.00000 -0.01363 -0.01339 1.00672 D42 3.05725 0.00000 0.00000 -0.00783 -0.00746 3.04980 D43 0.92549 0.00000 0.00000 -0.00733 -0.00715 0.91834 D44 -1.11092 0.00000 0.00000 -0.01097 -0.01097 -1.12189 D45 1.02114 0.00000 0.00000 -0.00650 -0.00625 1.01489 D46 -1.11062 0.00000 0.00000 -0.00600 -0.00594 -1.11657 D47 3.13616 0.00000 0.00000 -0.00963 -0.00976 3.12639 D48 2.05265 0.00002 0.00000 -0.02939 -0.02929 2.02336 D49 -0.66404 0.00000 0.00000 -0.01583 -0.01573 -0.67977 D50 -2.13619 0.00001 0.00000 -0.03212 -0.03212 -2.16832 D51 1.43030 -0.00001 0.00000 -0.01856 -0.01856 1.41174 D52 -0.04579 0.00000 0.00000 -0.03136 -0.03128 -0.07707 D53 -2.76248 -0.00002 0.00000 -0.01780 -0.01771 -2.78020 D54 -0.40225 0.00000 0.00000 -0.01144 -0.01133 -0.41358 D55 1.71984 0.00000 0.00000 -0.02030 -0.02034 1.69950 D56 -2.54137 0.00000 0.00000 -0.01622 -0.01616 -2.55753 D57 -2.52863 0.00000 0.00000 -0.00994 -0.00982 -2.53845 D58 -0.40653 0.00000 0.00000 -0.01880 -0.01883 -0.42537 D59 1.61545 0.00000 0.00000 -0.01473 -0.01466 1.60079 D60 1.69981 0.00000 0.00000 -0.01072 -0.01066 1.68915 D61 -2.46129 0.00000 0.00000 -0.01958 -0.01967 -2.48096 D62 -0.43931 0.00000 0.00000 -0.01550 -0.01549 -0.45480 D63 -1.45432 0.00002 0.00000 0.00320 0.00312 -1.45120 D64 2.30627 0.00001 0.00000 -0.01789 -0.01780 2.28848 D65 1.37205 -0.00001 0.00000 -0.01181 -0.01207 1.35998 D66 -1.15054 -0.00002 0.00000 -0.03290 -0.03299 -1.18353 D67 -0.73646 0.00000 0.00000 0.06144 0.06169 -0.67476 D68 1.35773 0.00000 0.00000 0.07131 0.07134 1.42907 D69 -2.83411 0.00000 0.00000 0.06801 0.06830 -2.76582 D70 1.81248 0.00001 0.00000 0.08321 0.08325 1.89573 D71 -2.37652 0.00000 0.00000 0.09307 0.09289 -2.28362 D72 -0.28518 0.00001 0.00000 0.08978 0.08985 -0.19533 D73 -0.29743 -0.00001 0.00000 -0.08862 -0.08851 -0.38594 D74 1.82123 -0.00001 0.00000 -0.09982 -0.09989 1.72134 D75 -2.44166 -0.00001 0.00000 -0.09494 -0.09484 -2.53650 D76 -2.44056 -0.00001 0.00000 -0.09913 -0.09895 -2.53951 D77 -0.32190 -0.00001 0.00000 -0.11033 -0.11032 -0.43222 D78 1.69839 0.00000 0.00000 -0.10545 -0.10527 1.59312 D79 1.80272 0.00000 0.00000 -0.09982 -0.09984 1.70289 D80 -2.36180 0.00000 0.00000 -0.11103 -0.11121 -2.47302 D81 -0.34151 0.00000 0.00000 -0.10614 -0.10616 -0.44768 D82 0.91778 -0.00001 0.00000 0.06795 0.06770 0.98548 D83 -1.20178 0.00000 0.00000 0.07701 0.07695 -1.12483 D84 3.05954 0.00000 0.00000 0.07156 0.07139 3.13093 D85 -1.19683 0.00000 0.00000 0.07918 0.07914 -1.11769 D86 2.96680 0.00000 0.00000 0.08824 0.08839 3.05518 D87 0.94493 0.00000 0.00000 0.08279 0.08282 1.02775 D88 3.06434 -0.00001 0.00000 0.07338 0.07317 3.13750 D89 0.94478 0.00000 0.00000 0.08245 0.08241 1.02719 D90 -1.07709 0.00000 0.00000 0.07699 0.07685 -1.00024 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.300851 0.001800 NO RMS Displacement 0.069707 0.001200 NO Predicted change in Energy=-1.116618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083420 -0.017458 0.355633 2 6 0 -1.203753 0.698664 1.041680 3 6 0 -1.663249 1.933235 0.537301 4 6 0 -0.861936 2.833970 -0.340849 5 6 0 0.477138 2.190478 -0.742900 6 6 0 0.324291 0.675257 -0.956584 7 1 0 0.793839 -0.065360 1.035841 8 1 0 -1.474148 0.302373 2.015730 9 1 0 -1.448251 3.081972 -1.249509 10 1 0 0.860382 2.667708 -1.662618 11 1 0 1.266666 0.243773 -1.337510 12 1 0 -0.371666 -1.070344 0.162917 13 1 0 -0.443115 0.485453 -1.731934 14 1 0 1.232848 2.379293 0.043137 15 1 0 -0.682200 3.797355 0.177478 16 6 0 -4.041528 3.085773 0.606108 17 6 0 -3.012003 2.049932 0.872185 18 6 0 -3.521826 0.733357 1.099880 19 6 0 -3.912016 0.054474 -0.178342 20 6 0 -4.564779 1.159294 -1.073661 21 6 0 -5.110230 2.377989 -0.288090 22 1 0 -4.514694 3.467377 1.528455 23 1 0 -4.098004 0.496901 1.982394 24 1 0 -3.066411 -0.404853 -0.717973 25 1 0 -3.798362 1.517942 -1.786865 26 1 0 -5.938398 2.038329 0.361393 27 1 0 -3.606943 3.959444 0.089491 28 1 0 -5.539724 3.106582 -0.995558 29 1 0 -5.377058 0.716446 -1.672965 30 1 0 -4.632320 -0.758228 0.022195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496207 0.000000 3 C 2.516756 1.410567 0.000000 4 C 3.036744 2.566663 1.491500 0.000000 5 C 2.529028 2.869779 2.507258 1.539106 0.000000 6 C 1.538829 2.515656 2.786488 2.538958 1.537829 7 H 1.111108 2.138723 3.206275 3.611507 2.890160 8 H 2.189141 1.085786 2.209348 3.512442 3.870723 9 H 3.747760 3.315039 2.135067 1.109474 2.181407 10 H 3.489157 3.930778 3.427507 2.177406 1.104765 11 H 2.181217 3.459832 3.866988 3.497628 2.183249 12 H 1.108510 2.143357 3.290871 3.967092 3.489117 13 H 2.177208 2.883914 2.955372 2.761532 2.175354 14 H 2.752205 3.123880 2.971623 2.177682 1.106618 15 H 3.865627 3.258949 2.137024 1.108637 2.184768 16 C 5.035811 3.733762 2.643726 3.327151 4.799970 17 C 3.621812 2.263719 1.394598 2.590164 3.847383 18 C 3.597258 2.319063 2.282654 3.682837 4.637969 19 C 3.866323 3.039429 3.016429 4.129770 4.913850 20 C 4.848732 3.997917 3.407794 4.129479 5.156905 21 C 5.605476 4.455220 3.572220 4.273020 5.608983 22 H 5.758105 4.343392 3.386254 4.151884 5.630978 23 H 4.362087 3.049974 3.174804 4.618602 5.588144 24 H 3.193891 2.789915 3.001872 3.935977 4.392392 25 H 4.555057 3.924778 3.183226 3.527817 4.452198 26 H 6.205406 4.967329 4.280058 5.186199 6.511660 27 H 5.319943 4.161091 2.843239 2.997823 4.527895 28 H 6.430909 5.361815 4.330527 4.731243 6.091446 29 H 5.716330 4.978564 4.489792 5.161858 6.108143 30 H 4.620868 3.862248 4.040383 5.220296 5.948681 6 7 8 9 10 6 C 0.000000 7 H 2.176866 0.000000 8 H 3.494005 2.497834 0.000000 9 H 3.003329 4.489486 4.288196 0.000000 10 H 2.180766 3.841324 4.957326 2.381608 0.000000 11 H 1.104244 2.439657 4.331248 3.928599 2.479158 12 H 2.187410 1.769291 2.555921 4.516161 4.338612 13 H 1.107296 3.081238 3.891212 2.825764 2.542861 14 H 2.174547 2.674793 3.941135 3.058265 1.769608 15 H 3.470823 4.223274 4.027561 1.770564 2.653604 16 C 5.226181 5.787493 4.040518 3.188795 5.417620 17 C 4.045366 4.357255 2.593579 2.830549 4.669286 18 C 4.361770 4.389421 2.284188 3.916035 5.529634 19 C 4.351705 4.861448 3.289165 4.047627 5.639845 20 C 4.914367 5.887661 4.453161 3.666110 5.661674 21 C 5.734126 6.525394 4.778792 3.850975 6.133634 22 H 6.114501 6.395578 4.415835 4.155562 6.301893 23 H 5.312824 5.014203 2.631269 4.914161 6.525650 24 H 3.566572 4.253546 3.241697 3.880583 5.074711 25 H 4.289027 5.618080 4.619448 2.873667 4.800134 26 H 6.543417 7.085436 5.067534 4.883198 7.121527 27 H 5.228265 6.038336 4.651169 2.687532 4.969452 28 H 6.348191 7.368977 5.784492 4.099421 6.449723 29 H 5.746328 6.784455 5.386152 4.605492 6.535533 30 H 5.251751 5.563340 3.882410 5.148074 6.689201 11 12 13 14 15 11 H 0.000000 12 H 2.581147 0.000000 13 H 1.771251 2.452768 0.000000 14 H 2.543182 3.806417 3.089718 0.000000 15 H 4.326802 4.877616 3.830366 2.386705 0.000000 16 C 6.327048 5.562158 5.017636 5.351177 3.460513 17 C 5.143148 4.148561 3.978468 4.337575 2.994008 18 C 5.395389 3.748966 4.190356 5.141278 4.278128 19 C 5.310203 3.730382 3.825267 5.650086 4.956559 20 C 5.908768 4.907403 4.227942 6.028940 4.857893 21 C 6.805950 5.877788 5.239116 6.351720 4.673200 22 H 7.213148 6.294464 6.008307 6.035258 4.077012 23 H 6.313915 4.433097 5.211005 5.976797 5.081184 24 H 4.424941 2.912129 2.949991 5.178261 4.913740 25 H 5.242131 4.716261 3.510944 5.422537 4.331839 26 H 7.617064 6.379008 6.082070 7.186398 5.545774 27 H 6.292425 5.980901 5.039445 5.091424 2.930551 28 H 7.391857 6.745191 5.778234 6.890252 5.044672 29 H 6.668960 5.622903 4.939700 7.028580 5.912515 30 H 6.136029 4.274388 4.708838 6.651668 6.031658 16 17 18 19 20 16 C 0.000000 17 C 1.484481 0.000000 18 C 2.459219 1.430082 0.000000 19 C 3.133833 2.428062 1.498994 0.000000 20 C 2.608972 2.643986 2.448152 1.564711 0.000000 21 C 1.562905 2.420003 2.674752 2.616578 1.549147 22 H 1.104642 2.167469 2.940123 3.863197 3.478615 23 H 2.932509 2.196331 1.080150 2.213394 3.161663 24 H 3.858563 2.925326 2.192605 1.103282 2.195034 25 H 2.871157 2.823459 3.004221 2.177614 1.106655 26 H 2.180629 2.970662 2.843965 2.886732 2.172306 27 H 1.104110 2.147743 3.381681 3.926016 3.179814 28 H 2.193253 3.315772 3.754327 3.554243 2.179117 29 H 3.548454 3.721487 3.336292 2.195098 1.102306 30 H 3.932726 3.351668 2.149286 1.104327 2.209605 21 22 23 24 25 21 C 0.000000 22 H 2.200288 0.000000 23 H 3.117401 3.033713 0.000000 24 H 3.479397 4.705117 3.028089 0.000000 25 H 2.169563 3.912132 3.916583 2.318496 0.000000 26 H 1.105920 2.330482 2.896669 3.922051 3.076617 27 H 2.214372 1.771090 3.976610 4.471159 3.085172 28 H 1.102645 2.748000 4.213928 4.304011 2.486421 29 H 2.179404 4.308177 3.878895 2.740148 1.774162 30 H 3.187559 4.487582 2.388142 1.767709 3.024754 26 27 28 29 30 26 H 0.000000 27 H 3.033200 0.000000 28 H 1.772406 2.374942 0.000000 29 H 2.490199 4.093483 2.489597 0.000000 30 H 3.105097 4.828288 4.098288 2.367038 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326343 -1.258082 -0.317878 2 6 0 -1.086098 -0.770585 -0.998153 3 6 0 -0.507729 0.456625 -0.611960 4 6 0 -1.242215 1.549218 0.089000 5 6 0 -2.672870 1.122306 0.462925 6 6 0 -2.723188 -0.360524 0.867405 7 1 0 -3.159978 -1.290476 -1.051747 8 1 0 -0.808768 -1.316960 -1.894532 9 1 0 -0.685609 1.841713 1.003095 10 1 0 -3.048591 1.754550 1.287308 11 1 0 -3.733276 -0.627371 1.224993 12 1 0 -2.183700 -2.303932 0.020718 13 1 0 -2.033716 -0.537332 1.715622 14 1 0 -3.350236 1.295415 -0.394868 15 1 0 -1.268850 2.452644 -0.553018 16 6 0 1.995381 1.306936 -0.638466 17 6 0 0.862821 0.372138 -0.855593 18 6 0 1.217481 -1.012959 -0.884874 19 6 0 1.442029 -1.563346 0.491220 20 6 0 2.171993 -0.436340 1.294545 21 6 0 2.911527 0.600171 0.412168 22 1 0 2.567312 1.509834 -1.561482 23 1 0 1.812024 -1.425687 -1.686684 24 1 0 0.514711 -1.848541 1.016555 25 1 0 1.414508 0.097158 1.899756 26 1 0 3.728681 0.086362 -0.127573 27 1 0 1.642582 2.284032 -0.264465 28 1 0 3.384865 1.358487 1.057717 29 1 0 2.885030 -0.890126 2.002172 30 1 0 2.066273 -2.473107 0.444393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7113236 0.6755291 0.6066447 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 417.1986144001 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007571 0.000648 0.001153 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907704222280E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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 0.000461855 0.000591502 -0.000453508 2 6 -0.000733137 0.005717890 -0.003138353 3 6 -0.000310104 -0.007932039 0.005069634 4 6 0.000731943 -0.000544375 -0.000512227 5 6 0.000090355 -0.000488477 -0.000724113 6 6 0.000164720 0.000342408 0.000341110 7 1 -0.000164328 -0.000438744 0.000163240 8 1 -0.000511902 0.001333030 -0.000328325 9 1 -0.000139985 0.000056222 0.000001476 10 1 0.000142555 -0.000072032 0.000038443 11 1 0.000038967 0.000163473 0.000108240 12 1 -0.000153778 0.000211783 -0.000504777 13 1 0.000158794 0.000015031 0.000106306 14 1 0.000008308 -0.000058658 0.000032014 15 1 0.000000513 -0.000057058 -0.000027697 16 6 0.000127286 0.000588795 0.000757826 17 6 -0.000407799 0.003435987 -0.001108189 18 6 0.000279721 -0.003509576 0.000193834 19 6 0.000372600 0.000003002 0.000207805 20 6 0.000307506 -0.000179871 0.000325852 21 6 0.000028881 0.000192006 0.000066278 22 1 0.000109248 0.000060961 0.000128224 23 1 -0.000541480 0.000517913 -0.000331341 24 1 0.000234668 0.000211874 0.000036012 25 1 -0.000241214 -0.000120980 -0.000301056 26 1 -0.000258349 0.000173181 -0.000173927 27 1 -0.000078987 -0.000053716 -0.000091481 28 1 0.000293432 0.000078863 -0.000119173 29 1 -0.000144512 -0.000161821 0.000377149 30 1 0.000134223 -0.000076576 -0.000139277 ------------------------------------------------------------------- Cartesian Forces: Max 0.007932039 RMS 0.001358191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007317081 RMS 0.000676058 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 16 20 21 24 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 --- -0.07521 0.00065 0.00133 0.00222 0.00320 Eigenvalues --- 0.00805 0.01012 0.01470 0.01874 0.02207 Eigenvalues --- 0.02574 0.02904 0.03047 0.03055 0.03090 Eigenvalues --- 0.03148 0.03180 0.03307 0.03327 0.03381 Eigenvalues --- 0.03419 0.03818 0.04040 0.04097 0.04541 Eigenvalues --- 0.04680 0.05800 0.05888 0.06493 0.06652 Eigenvalues --- 0.06789 0.06839 0.06874 0.07224 0.07378 Eigenvalues --- 0.07391 0.07476 0.07602 0.08432 0.08766 Eigenvalues --- 0.08971 0.09486 0.09579 0.09681 0.10123 Eigenvalues --- 0.11025 0.12646 0.13772 0.14414 0.15359 Eigenvalues --- 0.16439 0.16703 0.23421 0.24176 0.24492 Eigenvalues --- 0.24544 0.25055 0.25251 0.25401 0.25405 Eigenvalues --- 0.25431 0.25432 0.25455 0.25472 0.25587 Eigenvalues --- 0.26115 0.26882 0.27011 0.27078 0.27450 Eigenvalues --- 0.27493 0.31507 0.31817 0.34578 0.34612 Eigenvalues --- 0.34779 0.35061 0.38027 0.38388 0.41174 Eigenvalues --- 0.41952 0.47476 0.47812 0.76474 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35263 -0.29819 -0.27889 -0.23400 0.22194 D23 D18 D65 D17 D25 1 0.20011 -0.19058 -0.18745 -0.17614 0.17353 RFO step: Lambda0=4.839231239D-06 Lambda=-6.78307094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03534191 RMS(Int)= 0.00066197 Iteration 2 RMS(Cart)= 0.00085447 RMS(Int)= 0.00010295 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00010295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82742 0.00068 0.00000 0.00082 0.00081 2.82823 R2 2.90796 -0.00080 0.00000 -0.00109 -0.00116 2.90681 R3 2.09969 -0.00001 0.00000 -0.00123 -0.00123 2.09846 R4 2.09478 -0.00007 0.00000 0.00153 0.00153 2.09631 R5 2.66559 -0.00732 0.00000 -0.01876 -0.01870 2.64689 R6 2.05184 -0.00065 0.00000 0.00047 0.00047 2.05231 R7 2.81853 0.00127 0.00000 0.00555 0.00558 2.82411 R8 2.63541 -0.00015 0.00000 -0.00081 -0.00081 2.63460 R9 2.90849 0.00008 0.00000 -0.00031 -0.00033 2.90816 R10 2.09660 0.00009 0.00000 -0.00020 -0.00020 2.09640 R11 2.09502 -0.00006 0.00000 0.00000 0.00000 2.09502 R12 2.90608 -0.00128 0.00000 -0.00379 -0.00377 2.90231 R13 2.08770 -0.00001 0.00000 0.00007 0.00007 2.08777 R14 2.09120 0.00002 0.00000 0.00058 0.00058 2.09179 R15 2.08672 -0.00007 0.00000 0.00047 0.00047 2.08718 R16 2.09249 -0.00019 0.00000 -0.00029 -0.00029 2.09220 R17 2.80526 -0.00011 0.00000 -0.00450 -0.00438 2.80089 R18 2.95346 0.00026 0.00000 0.00060 0.00062 2.95408 R19 2.08747 0.00008 0.00000 0.00027 0.00027 2.08775 R20 2.08647 -0.00003 0.00000 0.00034 0.00034 2.08681 R21 2.70246 0.00214 0.00000 0.00860 0.00867 2.71113 R22 2.83269 -0.00079 0.00000 -0.00382 -0.00381 2.82887 R23 2.04119 -0.00010 0.00000 0.00005 0.00005 2.04124 R24 2.95688 0.00011 0.00000 0.00126 0.00115 2.95803 R25 2.08490 0.00007 0.00000 0.00109 0.00109 2.08599 R26 2.08688 -0.00006 0.00000 -0.00087 -0.00087 2.08601 R27 2.92746 0.00062 0.00000 0.00253 0.00243 2.92990 R28 2.09127 -0.00001 0.00000 -0.00062 -0.00062 2.09065 R29 2.08306 -0.00003 0.00000 0.00098 0.00098 2.08404 R30 2.08989 0.00004 0.00000 -0.00032 -0.00032 2.08956 R31 2.08370 0.00001 0.00000 0.00098 0.00098 2.08468 A1 1.95404 0.00003 0.00000 0.00740 0.00694 1.96098 A2 1.90829 0.00003 0.00000 0.00099 0.00112 1.90941 A3 1.91731 0.00001 0.00000 -0.00514 -0.00503 1.91227 A4 1.90949 0.00015 0.00000 0.00539 0.00543 1.91492 A5 1.92646 -0.00022 0.00000 -0.00875 -0.00855 1.91791 A6 1.84500 0.00002 0.00000 -0.00022 -0.00026 1.84474 A7 2.09309 0.00127 0.00000 0.01066 0.01037 2.10346 A8 2.00768 0.00063 0.00000 0.00433 0.00446 2.01215 A9 2.16409 -0.00185 0.00000 -0.01503 -0.01487 2.14922 A10 2.17011 -0.00074 0.00000 -0.00889 -0.00907 2.16104 A11 1.87803 0.00106 0.00000 0.01052 0.01060 1.88863 A12 2.22741 -0.00033 0.00000 -0.00243 -0.00236 2.22505 A13 1.94845 0.00063 0.00000 0.00415 0.00388 1.95232 A14 1.91057 -0.00012 0.00000 -0.00079 -0.00071 1.90987 A15 1.91412 -0.00034 0.00000 -0.00301 -0.00293 1.91119 A16 1.91696 -0.00008 0.00000 0.00203 0.00211 1.91907 A17 1.92239 -0.00020 0.00000 -0.00233 -0.00226 1.92013 A18 1.84870 0.00006 0.00000 -0.00031 -0.00034 1.84836 A19 1.94096 -0.00061 0.00000 -0.00038 -0.00050 1.94046 A20 1.91631 0.00060 0.00000 0.00139 0.00151 1.91782 A21 1.91480 -0.00013 0.00000 -0.00064 -0.00068 1.91412 A22 1.92242 -0.00002 0.00000 -0.00008 -0.00005 1.92237 A23 1.91207 0.00029 0.00000 0.00016 0.00021 1.91228 A24 1.85535 -0.00011 0.00000 -0.00046 -0.00048 1.85487 A25 1.92984 -0.00064 0.00000 0.00692 0.00659 1.93644 A26 1.92237 0.00051 0.00000 -0.00215 -0.00197 1.92040 A27 1.91380 -0.00008 0.00000 -0.00099 -0.00097 1.91283 A28 1.92636 0.00002 0.00000 -0.00148 -0.00143 1.92493 A29 1.91248 0.00028 0.00000 -0.00255 -0.00241 1.91007 A30 1.85764 -0.00007 0.00000 -0.00008 -0.00014 1.85750 A31 1.83462 -0.00066 0.00000 -0.00022 -0.00035 1.83427 A32 1.96975 0.00026 0.00000 -0.00039 -0.00035 1.96941 A33 1.94232 0.00010 0.00000 0.00059 0.00062 1.94294 A34 1.91906 0.00029 0.00000 0.00210 0.00212 1.92118 A35 1.93884 0.00010 0.00000 -0.00273 -0.00266 1.93617 A36 1.86077 -0.00009 0.00000 0.00058 0.00056 1.86134 A37 2.32688 0.00048 0.00000 0.01292 0.01295 2.33983 A38 1.88176 -0.00137 0.00000 -0.01592 -0.01594 1.86582 A39 2.00831 0.00090 0.00000 0.00665 0.00657 2.01488 A40 1.95409 -0.00031 0.00000 -0.00516 -0.00543 1.94866 A41 2.11974 -0.00014 0.00000 -0.00597 -0.00599 2.11375 A42 2.04733 0.00022 0.00000 -0.00090 -0.00092 2.04642 A43 1.85119 -0.00026 0.00000 -0.00068 -0.00113 1.85006 A44 1.98900 0.00020 0.00000 -0.00336 -0.00321 1.98579 A45 1.92648 -0.00009 0.00000 0.00521 0.00532 1.93180 A46 1.91117 0.00000 0.00000 -0.00261 -0.00254 1.90863 A47 1.92989 0.00016 0.00000 0.00087 0.00104 1.93093 A48 1.85704 -0.00001 0.00000 0.00060 0.00054 1.85759 A49 1.99566 0.00076 0.00000 0.01519 0.01472 2.01039 A50 1.88460 -0.00008 0.00000 -0.00112 -0.00106 1.88353 A51 1.91223 -0.00042 0.00000 -0.00639 -0.00618 1.90605 A52 1.89199 -0.00037 0.00000 -0.00153 -0.00146 1.89054 A53 1.90953 -0.00004 0.00000 -0.00696 -0.00678 1.90275 A54 1.86518 0.00012 0.00000 0.00009 0.00000 1.86518 A55 1.98847 -0.00004 0.00000 0.00979 0.00947 1.99794 A56 1.89140 0.00012 0.00000 0.00012 0.00015 1.89155 A57 1.91155 -0.00010 0.00000 -0.00413 -0.00398 1.90757 A58 1.89638 -0.00001 0.00000 0.00047 0.00053 1.89691 A59 1.90880 0.00004 0.00000 -0.00646 -0.00635 1.90245 A60 1.86299 -0.00002 0.00000 -0.00026 -0.00031 1.86268 D1 -0.10777 0.00020 0.00000 0.04899 0.04909 -0.05868 D2 -3.05295 0.00017 0.00000 0.05100 0.05106 -3.00189 D3 2.01122 0.00042 0.00000 0.06134 0.06137 2.07259 D4 -0.93396 0.00039 0.00000 0.06335 0.06334 -0.87062 D5 -2.25466 0.00046 0.00000 0.05875 0.05886 -2.19581 D6 1.08334 0.00043 0.00000 0.06075 0.06083 1.14417 D7 0.82017 0.00010 0.00000 -0.04942 -0.04934 0.77083 D8 2.95397 0.00005 0.00000 -0.04809 -0.04805 2.90592 D9 -1.29054 0.00021 0.00000 -0.05003 -0.04994 -1.34048 D10 -1.29812 -0.00006 0.00000 -0.05924 -0.05918 -1.35731 D11 0.83567 -0.00011 0.00000 -0.05791 -0.05789 0.77778 D12 2.87435 0.00006 0.00000 -0.05985 -0.05978 2.81457 D13 2.96188 -0.00003 0.00000 -0.05711 -0.05711 2.90476 D14 -1.18751 -0.00009 0.00000 -0.05579 -0.05582 -1.24334 D15 0.85116 0.00008 0.00000 -0.05773 -0.05771 0.79345 D16 -0.37993 0.00002 0.00000 -0.00662 -0.00656 -0.38648 D17 2.63779 -0.00010 0.00000 -0.01308 -0.01305 2.62474 D18 2.54674 0.00039 0.00000 -0.00616 -0.00610 2.54064 D19 -0.71872 0.00027 0.00000 -0.01262 -0.01259 -0.73132 D20 0.09691 -0.00010 0.00000 -0.03259 -0.03260 0.06431 D21 2.22322 0.00014 0.00000 -0.02781 -0.02784 2.19538 D22 -2.03871 -0.00004 0.00000 -0.03033 -0.03030 -2.06902 D23 -2.89543 -0.00005 0.00000 -0.02557 -0.02559 -2.92102 D24 -0.76913 0.00020 0.00000 -0.02080 -0.02083 -0.78995 D25 1.25213 0.00001 0.00000 -0.02331 -0.02329 1.22884 D26 -3.11642 0.00007 0.00000 -0.00790 -0.00781 -3.12423 D27 -0.39064 0.00016 0.00000 0.00272 0.00271 -0.38793 D28 -0.10400 -0.00009 0.00000 -0.01519 -0.01518 -0.11918 D29 2.62178 0.00001 0.00000 -0.00456 -0.00465 2.61713 D30 0.63038 0.00021 0.00000 0.02683 0.02682 0.65720 D31 2.76254 0.00019 0.00000 0.02742 0.02744 2.78998 D32 -1.48770 0.00032 0.00000 0.02730 0.02734 -1.46035 D33 -1.49223 -0.00001 0.00000 0.02366 0.02365 -1.46858 D34 0.63992 -0.00003 0.00000 0.02425 0.02427 0.66420 D35 2.67288 0.00010 0.00000 0.02413 0.02417 2.69705 D36 2.76126 0.00007 0.00000 0.02420 0.02415 2.78541 D37 -1.38977 0.00005 0.00000 0.02479 0.02477 -1.36500 D38 0.64318 0.00018 0.00000 0.02467 0.02467 0.66785 D39 -1.10478 0.00065 0.00000 0.01517 0.01535 -1.08943 D40 3.04694 0.00042 0.00000 0.01422 0.01436 3.06130 D41 1.00672 0.00032 0.00000 0.01671 0.01679 1.02350 D42 3.04980 0.00031 0.00000 0.01372 0.01382 3.06361 D43 0.91834 0.00008 0.00000 0.01278 0.01282 0.93116 D44 -1.12189 -0.00002 0.00000 0.01526 0.01525 -1.10663 D45 1.01489 0.00029 0.00000 0.01423 0.01430 1.02919 D46 -1.11657 0.00005 0.00000 0.01328 0.01331 -1.10326 D47 3.12639 -0.00004 0.00000 0.01577 0.01574 -3.14105 D48 2.02336 -0.00018 0.00000 0.01326 0.01333 2.03668 D49 -0.67977 0.00012 0.00000 0.00583 0.00585 -0.67392 D50 -2.16832 -0.00009 0.00000 0.01546 0.01549 -2.15283 D51 1.41174 0.00021 0.00000 0.00803 0.00801 1.41975 D52 -0.07707 0.00004 0.00000 0.01635 0.01641 -0.06066 D53 -2.78020 0.00034 0.00000 0.00893 0.00893 -2.77127 D54 -0.41358 0.00018 0.00000 0.01159 0.01162 -0.40197 D55 1.69950 0.00023 0.00000 0.01870 0.01867 1.71817 D56 -2.55753 0.00023 0.00000 0.01621 0.01623 -2.54130 D57 -2.53845 0.00010 0.00000 0.01106 0.01109 -2.52736 D58 -0.42537 0.00015 0.00000 0.01816 0.01815 -0.40722 D59 1.60079 0.00015 0.00000 0.01567 0.01570 1.61649 D60 1.68915 -0.00004 0.00000 0.01069 0.01071 1.69985 D61 -2.48096 0.00002 0.00000 0.01780 0.01776 -2.46319 D62 -0.45480 0.00001 0.00000 0.01531 0.01532 -0.43948 D63 -1.45120 0.00013 0.00000 -0.00285 -0.00283 -1.45403 D64 2.28848 0.00044 0.00000 0.01724 0.01729 2.30577 D65 1.35998 0.00022 0.00000 0.00852 0.00844 1.36841 D66 -1.18353 0.00053 0.00000 0.02860 0.02855 -1.15497 D67 -0.67476 0.00026 0.00000 -0.03495 -0.03481 -0.70958 D68 1.42907 0.00020 0.00000 -0.04068 -0.04065 1.38843 D69 -2.76582 0.00026 0.00000 -0.03842 -0.03830 -2.80412 D70 1.89573 -0.00017 0.00000 -0.05594 -0.05590 1.83983 D71 -2.28362 -0.00023 0.00000 -0.06167 -0.06173 -2.34535 D72 -0.19533 -0.00016 0.00000 -0.05942 -0.05938 -0.25471 D73 -0.38594 0.00040 0.00000 0.05437 0.05442 -0.33152 D74 1.72134 0.00037 0.00000 0.06143 0.06141 1.78275 D75 -2.53650 0.00023 0.00000 0.05750 0.05754 -2.47896 D76 -2.53951 0.00032 0.00000 0.06036 0.06044 -2.47906 D77 -0.43222 0.00029 0.00000 0.06743 0.06743 -0.36479 D78 1.59312 0.00015 0.00000 0.06349 0.06357 1.65668 D79 1.70289 0.00023 0.00000 0.06069 0.06069 1.76358 D80 -2.47302 0.00020 0.00000 0.06775 0.06768 -2.40533 D81 -0.44768 0.00006 0.00000 0.06382 0.06382 -0.38386 D82 0.98548 0.00007 0.00000 -0.04368 -0.04378 0.94170 D83 -1.12483 -0.00005 0.00000 -0.05063 -0.05066 -1.17549 D84 3.13093 -0.00005 0.00000 -0.04704 -0.04711 3.08382 D85 -1.11769 -0.00005 0.00000 -0.05106 -0.05106 -1.16876 D86 3.05518 -0.00018 0.00000 -0.05801 -0.05795 2.99724 D87 1.02775 -0.00018 0.00000 -0.05441 -0.05440 0.97335 D88 3.13750 0.00004 0.00000 -0.04652 -0.04661 3.09090 D89 1.02719 -0.00009 0.00000 -0.05348 -0.05349 0.97370 D90 -1.00024 -0.00009 0.00000 -0.04988 -0.04994 -1.05018 Item Value Threshold Converged? Maximum Force 0.007317 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.156607 0.001800 NO RMS Displacement 0.035315 0.001200 NO Predicted change in Energy=-3.837677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095464 -0.025543 0.344529 2 6 0 -1.204276 0.707933 1.031889 3 6 0 -1.664678 1.932416 0.531336 4 6 0 -0.858605 2.823816 -0.356949 5 6 0 0.495532 2.192455 -0.725741 6 6 0 0.360515 0.678348 -0.944938 7 1 0 0.764694 -0.128875 1.039197 8 1 0 -1.471552 0.329857 2.014283 9 1 0 -1.435737 3.046705 -1.277784 10 1 0 0.899560 2.673891 -1.634350 11 1 0 1.320628 0.253943 -1.288396 12 1 0 -0.421400 -1.060626 0.114416 13 1 0 -0.372969 0.486819 -1.751838 14 1 0 1.228941 2.386372 0.080356 15 1 0 -0.698364 3.799372 0.144733 16 6 0 -4.044258 3.092771 0.607437 17 6 0 -3.013034 2.059138 0.862373 18 6 0 -3.512296 0.734047 1.092897 19 6 0 -3.895628 0.057945 -0.186508 20 6 0 -4.603872 1.149866 -1.056180 21 6 0 -5.123567 2.382695 -0.272664 22 1 0 -4.504543 3.477285 1.535252 23 1 0 -4.100059 0.503748 1.969414 24 1 0 -3.038356 -0.355716 -0.745506 25 1 0 -3.881235 1.500638 -1.816908 26 1 0 -5.952710 2.061071 0.384421 27 1 0 -3.617318 3.964698 0.081200 28 1 0 -5.547605 3.109240 -0.986314 29 1 0 -5.444834 0.690064 -1.601694 30 1 0 -4.578379 -0.787247 0.008496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496635 0.000000 3 C 2.516134 1.400672 0.000000 4 C 3.032045 2.554470 1.494456 0.000000 5 C 2.532640 2.860493 2.512842 1.538933 0.000000 6 C 1.538215 2.521367 2.802406 2.536733 1.535837 7 H 1.110456 2.139426 3.226250 3.647288 2.928485 8 H 2.192716 1.086037 2.191945 3.495465 3.853106 9 H 3.723833 3.295150 2.137046 1.109367 2.182726 10 H 3.491844 3.924277 3.437339 2.178389 1.104803 11 H 2.179421 3.459042 3.878240 3.495840 2.180640 12 H 1.109317 2.140667 3.267700 3.937286 3.482695 13 H 2.175840 2.913606 2.995187 2.764617 2.171718 14 H 2.764266 3.105337 2.963527 2.177256 1.106926 15 H 3.877290 3.255762 2.137464 1.108635 2.182956 16 C 5.038450 3.732708 2.648512 3.339275 4.816392 17 C 3.623020 2.264088 1.394169 2.590954 3.853559 18 C 3.579354 2.308974 2.272692 3.675767 4.636495 19 C 3.837997 3.024955 3.001013 4.111277 4.912148 20 C 4.865112 4.014049 3.430955 4.161496 5.215372 21 C 5.609132 4.457300 3.579536 4.288541 5.640545 22 H 5.755658 4.337562 3.385159 4.159364 5.635923 23 H 4.353985 3.050607 3.168634 4.615377 5.588833 24 H 3.155599 2.766647 2.958524 3.874495 4.356826 25 H 4.618777 3.988751 3.257883 3.608125 4.563479 26 H 6.217949 4.979742 4.292477 5.203971 6.544429 27 H 5.328679 4.163304 2.854049 3.017297 4.550554 28 H 6.428363 5.357605 4.331893 4.739650 6.117835 29 H 5.737215 4.991835 4.514735 5.209201 6.189703 30 H 4.559565 3.829813 4.019897 5.197118 5.929780 6 7 8 9 10 6 C 0.000000 7 H 2.179854 0.000000 8 H 3.497843 2.482342 0.000000 9 H 2.991056 4.504953 4.268518 0.000000 10 H 2.179002 3.875763 4.942590 2.391598 0.000000 11 H 1.104491 2.423490 4.325474 3.923923 2.480550 12 H 2.181205 1.769237 2.577937 4.453905 4.330097 13 H 1.107145 3.076237 3.926218 2.811977 2.533065 14 H 2.173185 2.731551 3.906660 3.062856 1.769569 15 H 3.471224 4.286225 4.016288 1.770249 2.642954 16 C 5.257503 5.804433 4.028862 3.218782 5.444484 17 C 4.068635 4.369198 2.587175 2.836093 4.681874 18 C 4.376590 4.363503 2.275293 3.909042 5.537630 19 C 4.367479 4.822432 3.285356 4.021770 5.650951 20 C 4.987970 5.903159 4.462240 3.699214 5.739747 21 C 5.782033 6.534568 4.772995 3.879596 6.181994 22 H 6.136300 6.404320 4.397137 4.185229 6.316340 23 H 5.331103 4.993129 2.634635 4.910146 6.533975 24 H 3.558285 4.207114 3.246740 3.798444 5.047351 25 H 4.407827 5.691863 4.674968 2.943032 4.926038 26 H 6.598177 7.095641 5.072902 4.912988 7.169700 27 H 5.260819 6.072654 4.642542 2.729257 5.001148 28 H 6.388805 7.377886 5.774319 4.122660 6.494261 29 H 5.842392 6.797294 5.384423 4.661709 6.647404 30 H 5.239244 5.481261 3.863091 5.121513 6.684776 11 12 13 14 15 11 H 0.000000 12 H 2.594347 0.000000 13 H 1.771237 2.424837 0.000000 14 H 2.535575 3.821856 3.087288 0.000000 15 H 4.324378 4.867978 3.830909 2.390652 0.000000 16 C 6.358862 5.533433 5.082865 5.346348 3.450853 17 C 5.163832 4.124189 4.034380 4.325851 2.983474 18 C 5.409086 3.705660 4.243702 5.121987 4.267721 19 C 5.334969 3.662242 3.878571 5.635069 4.932595 20 C 5.996357 4.873361 4.338676 6.069791 4.869812 21 C 6.862284 5.840948 5.324517 6.362310 4.665149 22 H 7.231565 6.267653 6.067763 6.014952 4.065007 23 H 6.329264 4.406906 5.266802 5.959115 5.075641 24 H 4.434767 2.843383 2.971003 5.139156 4.851066 25 H 5.375216 4.718108 3.652395 5.522502 4.388949 26 H 7.678898 6.357145 6.178623 7.195442 5.539612 27 H 6.326832 5.955576 5.097202 5.096797 2.924323 28 H 7.444233 6.699058 5.851493 6.897964 5.026997 29 H 6.786739 5.589709 5.078155 7.088443 5.936900 30 H 6.128971 4.167305 4.733654 6.618306 6.009172 16 17 18 19 20 16 C 0.000000 17 C 1.482165 0.000000 18 C 2.466219 1.434667 0.000000 19 C 3.140480 2.425675 1.496976 0.000000 20 C 2.618333 2.652996 2.446012 1.565321 0.000000 21 C 1.563231 2.418129 2.679364 2.630537 1.550435 22 H 1.104787 2.165296 2.950523 3.876484 3.484575 23 H 2.925942 2.196907 1.080178 2.211003 3.134567 24 H 3.838536 2.901282 2.189047 1.103861 2.194114 25 H 2.904980 2.871278 3.031624 2.177102 1.106324 26 H 2.180902 2.978278 2.866802 2.927467 2.173704 27 H 1.104291 2.146287 3.386985 3.925793 3.192210 28 H 2.190974 3.308234 3.755948 3.560775 2.175927 29 H 3.551742 3.722854 3.316242 2.191430 1.102824 30 H 3.962140 3.358767 2.150998 1.103867 2.210563 21 22 23 24 25 21 C 0.000000 22 H 2.202244 0.000000 23 H 3.099181 3.032165 0.000000 24 H 3.474274 4.695046 3.039191 0.000000 25 H 2.169355 3.941145 3.921467 2.303128 0.000000 26 H 1.105749 2.329649 2.893056 3.951083 3.074239 27 H 2.212858 1.771724 3.971972 4.436735 3.121547 28 H 1.103165 2.753495 4.197655 4.284885 2.460544 29 H 2.175898 4.300370 3.820464 2.760045 1.774314 30 H 3.228748 4.530195 2.395967 1.768164 3.008741 26 27 28 29 30 26 H 0.000000 27 H 3.028167 0.000000 28 H 1.772479 2.365883 0.000000 29 H 2.466222 4.110374 2.498332 0.000000 30 H 3.184811 4.848701 4.136623 2.350724 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315647 -1.262722 -0.319598 2 6 0 -1.084165 -0.750003 -0.998188 3 6 0 -0.505721 0.462319 -0.601252 4 6 0 -1.246658 1.540081 0.121826 5 6 0 -2.688956 1.119421 0.455193 6 6 0 -2.757707 -0.363813 0.847728 7 1 0 -3.138121 -1.345360 -1.061097 8 1 0 -0.806958 -1.269459 -1.910766 9 1 0 -0.703287 1.800327 1.053338 10 1 0 -3.084191 1.748170 1.273149 11 1 0 -3.782410 -0.629527 1.162814 12 1 0 -2.136160 -2.294658 0.045748 13 1 0 -2.104334 -0.543939 1.723188 14 1 0 -3.342004 1.301987 -0.419726 15 1 0 -1.252977 2.462025 -0.493845 16 6 0 2.000350 1.318840 -0.625672 17 6 0 0.865521 0.390437 -0.842572 18 6 0 1.208445 -1.001861 -0.889246 19 6 0 1.425795 -1.563365 0.481305 20 6 0 2.210669 -0.467489 1.277080 21 6 0 2.926969 0.595416 0.404729 22 1 0 2.560630 1.535202 -1.552941 23 1 0 1.815051 -1.400714 -1.689077 24 1 0 0.491168 -1.805238 1.016542 25 1 0 1.492587 0.052385 1.938929 26 1 0 3.747862 0.103971 -0.149616 27 1 0 1.654457 2.290480 -0.231044 28 1 0 3.394244 1.345967 1.064502 29 1 0 2.952864 -0.955443 1.930738 30 1 0 2.008211 -2.499741 0.431179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7221576 0.6714021 0.6020413 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 416.9406613316 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005458 -0.000008 0.000173 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.904228259164E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 0.000039136 0.000043324 0.000088713 2 6 0.000480327 -0.001796657 0.000990526 3 6 0.000290752 0.002079857 -0.001529587 4 6 -0.000081810 0.000182888 0.000101152 5 6 -0.000121766 0.000138838 0.000045115 6 6 0.000020356 -0.000013709 -0.000041257 7 1 0.000033155 -0.000113691 -0.000051975 8 1 0.000207013 -0.000169379 0.000158113 9 1 -0.000012288 -0.000119858 -0.000001477 10 1 0.000025848 0.000051082 0.000047056 11 1 0.000033327 0.000052570 0.000009681 12 1 -0.000134669 0.000037959 -0.000006176 13 1 0.000012061 -0.000103388 -0.000032253 14 1 -0.000055783 -0.000052894 0.000044265 15 1 -0.000047117 0.000038106 -0.000071561 16 6 0.000071260 -0.000128247 -0.000108952 17 6 -0.000434231 -0.000908229 0.000456918 18 6 -0.000284268 0.000804627 -0.000031380 19 6 -0.000091445 0.000020294 0.000022575 20 6 -0.000005229 0.000099332 -0.000073875 21 6 0.000071094 -0.000110818 0.000091925 22 1 -0.000015156 -0.000006606 -0.000013655 23 1 -0.000001554 -0.000021127 0.000020994 24 1 0.000044590 0.000079611 0.000010054 25 1 -0.000092711 -0.000044457 -0.000117973 26 1 -0.000046575 0.000009746 -0.000069322 27 1 0.000040546 0.000010778 0.000042585 28 1 0.000083496 0.000039889 -0.000011416 29 1 -0.000085764 -0.000015536 0.000114813 30 1 0.000057403 -0.000084304 -0.000083631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079857 RMS 0.000388763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002165779 RMS 0.000208058 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 20 21 23 24 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 --- -0.07691 0.00009 0.00105 0.00204 0.00298 Eigenvalues --- 0.00813 0.01024 0.01463 0.01873 0.02204 Eigenvalues --- 0.02579 0.02902 0.03047 0.03055 0.03090 Eigenvalues --- 0.03148 0.03180 0.03307 0.03329 0.03381 Eigenvalues --- 0.03419 0.03818 0.04044 0.04099 0.04539 Eigenvalues --- 0.04682 0.05808 0.05890 0.06494 0.06652 Eigenvalues --- 0.06790 0.06839 0.06874 0.07234 0.07378 Eigenvalues --- 0.07391 0.07476 0.07609 0.08424 0.08772 Eigenvalues --- 0.08971 0.09486 0.09580 0.09686 0.10117 Eigenvalues --- 0.11107 0.12716 0.13862 0.14447 0.15373 Eigenvalues --- 0.16443 0.16698 0.23439 0.24178 0.24493 Eigenvalues --- 0.24547 0.25055 0.25251 0.25401 0.25406 Eigenvalues --- 0.25431 0.25432 0.25455 0.25472 0.25588 Eigenvalues --- 0.26116 0.26893 0.27012 0.27077 0.27452 Eigenvalues --- 0.27493 0.31506 0.31816 0.34589 0.34633 Eigenvalues --- 0.34783 0.35065 0.38021 0.38498 0.41186 Eigenvalues --- 0.42034 0.47493 0.47877 0.76493 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35215 -0.29934 -0.27712 -0.23428 0.22100 D23 D18 D65 D17 D67 1 0.19700 -0.19165 -0.18969 -0.17272 0.16994 RFO step: Lambda0=2.344119283D-06 Lambda=-4.12748285D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09586163 RMS(Int)= 0.00412590 Iteration 2 RMS(Cart)= 0.00543933 RMS(Int)= 0.00053715 Iteration 3 RMS(Cart)= 0.00000961 RMS(Int)= 0.00053709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82823 -0.00011 0.00000 -0.00141 -0.00160 2.82663 R2 2.90681 0.00017 0.00000 0.00270 0.00242 2.90923 R3 2.09846 0.00000 0.00000 -0.00130 -0.00130 2.09716 R4 2.09631 0.00001 0.00000 0.00334 0.00334 2.09964 R5 2.64689 0.00217 0.00000 0.03229 0.03240 2.67928 R6 2.05231 0.00015 0.00000 -0.00096 -0.00096 2.05135 R7 2.82411 -0.00023 0.00000 -0.00941 -0.00920 2.81491 R8 2.63460 0.00070 0.00000 -0.00140 -0.00140 2.63320 R9 2.90816 -0.00004 0.00000 -0.00415 -0.00407 2.90409 R10 2.09640 -0.00002 0.00000 0.00098 0.00098 2.09738 R11 2.09502 -0.00001 0.00000 -0.00076 -0.00076 2.09425 R12 2.90231 0.00022 0.00000 0.00223 0.00232 2.90463 R13 2.08777 -0.00001 0.00000 0.00014 0.00014 2.08792 R14 2.09179 -0.00001 0.00000 -0.00015 -0.00015 2.09164 R15 2.08718 0.00001 0.00000 0.00186 0.00186 2.08905 R16 2.09220 0.00003 0.00000 -0.00071 -0.00071 2.09150 R17 2.80089 -0.00006 0.00000 -0.00046 -0.00013 2.80076 R18 2.95408 -0.00007 0.00000 -0.00359 -0.00349 2.95059 R19 2.08775 -0.00001 0.00000 0.00131 0.00131 2.08906 R20 2.08681 0.00000 0.00000 0.00077 0.00077 2.08758 R21 2.71113 -0.00050 0.00000 -0.01149 -0.01130 2.69982 R22 2.82887 0.00019 0.00000 -0.00266 -0.00272 2.82616 R23 2.04124 0.00002 0.00000 0.00059 0.00059 2.04183 R24 2.95803 -0.00002 0.00000 0.00305 0.00271 2.96074 R25 2.08599 0.00000 0.00000 0.00240 0.00240 2.08840 R26 2.08601 0.00001 0.00000 -0.00175 -0.00175 2.08425 R27 2.92990 -0.00018 0.00000 -0.00083 -0.00102 2.92888 R28 2.09065 0.00001 0.00000 -0.00201 -0.00201 2.08864 R29 2.08404 0.00002 0.00000 0.00259 0.00259 2.08663 R30 2.08956 -0.00001 0.00000 0.00016 0.00016 2.08972 R31 2.08468 0.00000 0.00000 0.00241 0.00241 2.08709 A1 1.96098 0.00008 0.00000 0.01730 0.01488 1.97586 A2 1.90941 -0.00002 0.00000 0.00864 0.00923 1.91864 A3 1.91227 -0.00005 0.00000 -0.01713 -0.01623 1.89604 A4 1.91492 -0.00004 0.00000 -0.00466 -0.00420 1.91072 A5 1.91791 0.00001 0.00000 -0.00390 -0.00309 1.91482 A6 1.84474 0.00001 0.00000 -0.00143 -0.00173 1.84301 A7 2.10346 -0.00038 0.00000 -0.00793 -0.00980 2.09366 A8 2.01215 -0.00006 0.00000 -0.00263 -0.00181 2.01033 A9 2.14922 0.00043 0.00000 0.00951 0.01046 2.15968 A10 2.16104 0.00004 0.00000 0.00574 0.00425 2.16529 A11 1.88863 0.00023 0.00000 -0.01730 -0.01654 1.87208 A12 2.22505 -0.00027 0.00000 0.01296 0.01362 2.23867 A13 1.95232 -0.00005 0.00000 -0.01429 -0.01581 1.93652 A14 1.90987 -0.00004 0.00000 0.00089 0.00131 1.91117 A15 1.91119 0.00005 0.00000 0.00706 0.00756 1.91875 A16 1.91907 0.00003 0.00000 0.00059 0.00076 1.91983 A17 1.92013 0.00001 0.00000 0.00516 0.00582 1.92595 A18 1.84836 0.00000 0.00000 0.00153 0.00131 1.84968 A19 1.94046 0.00017 0.00000 0.00091 -0.00068 1.93978 A20 1.91782 -0.00013 0.00000 -0.00104 -0.00036 1.91746 A21 1.91412 0.00001 0.00000 0.00011 0.00039 1.91451 A22 1.92237 0.00000 0.00000 -0.00125 -0.00076 1.92160 A23 1.91228 -0.00009 0.00000 -0.00127 -0.00080 1.91148 A24 1.85487 0.00003 0.00000 0.00259 0.00234 1.85721 A25 1.93644 0.00018 0.00000 0.01410 0.01227 1.94871 A26 1.92040 -0.00012 0.00000 -0.00772 -0.00695 1.91346 A27 1.91283 0.00000 0.00000 0.00137 0.00161 1.91444 A28 1.92493 -0.00002 0.00000 -0.00996 -0.00927 1.91566 A29 1.91007 -0.00007 0.00000 0.00391 0.00426 1.91433 A30 1.85750 0.00002 0.00000 -0.00232 -0.00259 1.85491 A31 1.83427 0.00019 0.00000 0.01375 0.01302 1.84728 A32 1.96941 -0.00005 0.00000 -0.00430 -0.00388 1.96553 A33 1.94294 -0.00008 0.00000 -0.00230 -0.00231 1.94063 A34 1.92118 -0.00010 0.00000 -0.00559 -0.00547 1.91570 A35 1.93617 0.00002 0.00000 0.00111 0.00140 1.93757 A36 1.86134 0.00002 0.00000 -0.00270 -0.00282 1.85852 A37 2.33983 -0.00056 0.00000 -0.00567 -0.00587 2.33395 A38 1.86582 0.00080 0.00000 0.02186 0.02185 1.88768 A39 2.01488 -0.00026 0.00000 -0.00947 -0.00950 2.00538 A40 1.94866 0.00012 0.00000 -0.00426 -0.00553 1.94313 A41 2.11375 0.00001 0.00000 0.00720 0.00779 2.12154 A42 2.04642 -0.00007 0.00000 0.00249 0.00281 2.04922 A43 1.85006 0.00006 0.00000 0.00224 0.00003 1.85009 A44 1.98579 -0.00006 0.00000 -0.01160 -0.01101 1.97478 A45 1.93180 0.00004 0.00000 0.01392 0.01457 1.94636 A46 1.90863 0.00000 0.00000 -0.00563 -0.00502 1.90361 A47 1.93093 -0.00004 0.00000 0.00236 0.00290 1.93383 A48 1.85759 0.00000 0.00000 -0.00126 -0.00153 1.85606 A49 2.01039 -0.00021 0.00000 0.01559 0.01332 2.02371 A50 1.88353 0.00004 0.00000 0.00258 0.00303 1.88656 A51 1.90605 0.00010 0.00000 -0.00881 -0.00800 1.89805 A52 1.89054 0.00010 0.00000 0.00397 0.00453 1.89507 A53 1.90275 0.00001 0.00000 -0.01299 -0.01229 1.89046 A54 1.86518 -0.00004 0.00000 -0.00108 -0.00139 1.86379 A55 1.99794 0.00006 0.00000 0.02222 0.02108 2.01902 A56 1.89155 -0.00003 0.00000 -0.00056 -0.00037 1.89118 A57 1.90757 0.00000 0.00000 -0.00953 -0.00906 1.89851 A58 1.89691 -0.00001 0.00000 -0.00363 -0.00356 1.89335 A59 1.90245 -0.00003 0.00000 -0.00841 -0.00786 1.89460 A60 1.86268 0.00001 0.00000 -0.00146 -0.00167 1.86101 D1 -0.05868 0.00001 0.00000 0.11767 0.11764 0.05896 D2 -3.00189 0.00005 0.00000 0.12212 0.12239 -2.87950 D3 2.07259 0.00000 0.00000 0.12951 0.12921 2.20179 D4 -0.87062 0.00004 0.00000 0.13396 0.13396 -0.73666 D5 -2.19581 -0.00002 0.00000 0.12306 0.12316 -2.07264 D6 1.14417 0.00001 0.00000 0.12751 0.12791 1.27209 D7 0.77083 -0.00008 0.00000 -0.11077 -0.11115 0.65968 D8 2.90592 -0.00006 0.00000 -0.11915 -0.11942 2.78650 D9 -1.34048 -0.00011 0.00000 -0.12565 -0.12565 -1.46613 D10 -1.35731 -0.00008 0.00000 -0.13025 -0.13023 -1.48754 D11 0.77778 -0.00006 0.00000 -0.13863 -0.13851 0.63927 D12 2.81457 -0.00011 0.00000 -0.14513 -0.14473 2.66984 D13 2.90476 -0.00007 0.00000 -0.12361 -0.12400 2.78077 D14 -1.24334 -0.00006 0.00000 -0.13199 -0.13227 -1.37561 D15 0.79345 -0.00010 0.00000 -0.13849 -0.13849 0.65496 D16 -0.38648 0.00001 0.00000 -0.02234 -0.02162 -0.40811 D17 2.62474 0.00005 0.00000 -0.01086 -0.01024 2.61450 D18 2.54064 -0.00010 0.00000 -0.02879 -0.02851 2.51214 D19 -0.73132 -0.00006 0.00000 -0.01730 -0.01712 -0.74844 D20 0.06431 0.00000 0.00000 -0.08362 -0.08323 -0.01892 D21 2.19538 -0.00002 0.00000 -0.09180 -0.09181 2.10357 D22 -2.06902 -0.00002 0.00000 -0.08550 -0.08520 -2.15422 D23 -2.92102 -0.00010 0.00000 -0.09495 -0.09461 -3.01563 D24 -0.78995 -0.00012 0.00000 -0.10313 -0.10319 -0.89314 D25 1.22884 -0.00011 0.00000 -0.09683 -0.09658 1.13226 D26 -3.12423 -0.00012 0.00000 -0.02210 -0.02191 3.13704 D27 -0.38793 -0.00015 0.00000 -0.00167 -0.00162 -0.38954 D28 -0.11918 -0.00004 0.00000 -0.01090 -0.01095 -0.13013 D29 2.61713 -0.00008 0.00000 0.00953 0.00934 2.62647 D30 0.65720 -0.00003 0.00000 0.08670 0.08651 0.74371 D31 2.78998 0.00000 0.00000 0.08502 0.08484 2.87482 D32 -1.46035 -0.00003 0.00000 0.08762 0.08770 -1.37265 D33 -1.46858 0.00003 0.00000 0.09482 0.09489 -1.37369 D34 0.66420 0.00006 0.00000 0.09314 0.09322 0.75742 D35 2.69705 0.00003 0.00000 0.09574 0.09608 2.79313 D36 2.78541 0.00001 0.00000 0.08960 0.08941 2.87482 D37 -1.36500 0.00004 0.00000 0.08792 0.08775 -1.27725 D38 0.66785 0.00000 0.00000 0.09052 0.09060 0.75846 D39 -1.08943 -0.00014 0.00000 0.00339 0.00390 -1.08553 D40 3.06130 -0.00010 0.00000 0.01045 0.01081 3.07211 D41 1.02350 -0.00007 0.00000 0.01674 0.01684 1.04034 D42 3.06361 -0.00008 0.00000 0.00496 0.00534 3.06895 D43 0.93116 -0.00005 0.00000 0.01201 0.01225 0.94341 D44 -1.10663 -0.00002 0.00000 0.01830 0.01827 -1.08836 D45 1.02919 -0.00008 0.00000 0.00328 0.00341 1.03260 D46 -1.10326 -0.00004 0.00000 0.01033 0.01032 -1.09293 D47 -3.14105 -0.00001 0.00000 0.01662 0.01634 -3.12471 D48 2.03668 0.00012 0.00000 0.04432 0.04425 2.08094 D49 -0.67392 -0.00001 0.00000 0.01730 0.01762 -0.65630 D50 -2.15283 0.00009 0.00000 0.04395 0.04376 -2.10907 D51 1.41975 -0.00004 0.00000 0.01692 0.01712 1.43687 D52 -0.06066 0.00002 0.00000 0.03586 0.03586 -0.02481 D53 -2.77127 -0.00011 0.00000 0.00884 0.00922 -2.76205 D54 -0.40197 -0.00001 0.00000 0.02074 0.02114 -0.38083 D55 1.71817 -0.00002 0.00000 0.03050 0.03058 1.74875 D56 -2.54130 -0.00002 0.00000 0.02331 0.02355 -2.51775 D57 -2.52736 -0.00001 0.00000 0.02071 0.02102 -2.50634 D58 -0.40722 -0.00001 0.00000 0.03047 0.03046 -0.37676 D59 1.61649 -0.00002 0.00000 0.02328 0.02343 1.63992 D60 1.69985 0.00001 0.00000 0.02687 0.02705 1.72690 D61 -2.46319 0.00001 0.00000 0.03662 0.03649 -2.42670 D62 -0.43948 0.00001 0.00000 0.02943 0.02946 -0.41002 D63 -1.45403 0.00011 0.00000 0.00161 0.00111 -1.45292 D64 2.30577 0.00004 0.00000 -0.00741 -0.00745 2.29831 D65 1.36841 -0.00006 0.00000 0.01702 0.01640 1.38481 D66 -1.15497 -0.00013 0.00000 0.00800 0.00783 -1.14714 D67 -0.70958 -0.00011 0.00000 -0.09341 -0.09323 -0.80281 D68 1.38843 -0.00010 0.00000 -0.10571 -0.10579 1.28264 D69 -2.80412 -0.00012 0.00000 -0.10524 -0.10489 -2.90900 D70 1.83983 -0.00002 0.00000 -0.08282 -0.08296 1.75687 D71 -2.34535 -0.00001 0.00000 -0.09512 -0.09551 -2.44086 D72 -0.25471 -0.00002 0.00000 -0.09464 -0.09461 -0.34932 D73 -0.33152 -0.00004 0.00000 0.12195 0.12192 -0.20961 D74 1.78275 -0.00001 0.00000 0.13931 0.13913 1.92188 D75 -2.47896 0.00002 0.00000 0.13478 0.13491 -2.34405 D76 -2.47906 0.00000 0.00000 0.13777 0.13793 -2.34114 D77 -0.36479 0.00002 0.00000 0.15513 0.15514 -0.20965 D78 1.65668 0.00006 0.00000 0.15060 0.15092 1.80760 D79 1.76358 0.00002 0.00000 0.14131 0.14111 1.90469 D80 -2.40533 0.00005 0.00000 0.15867 0.15832 -2.24701 D81 -0.38386 0.00008 0.00000 0.15414 0.15410 -0.22976 D82 0.94170 -0.00008 0.00000 -0.10164 -0.10188 0.83982 D83 -1.17549 -0.00007 0.00000 -0.11317 -0.11311 -1.28859 D84 3.08382 -0.00006 0.00000 -0.10487 -0.10499 2.97882 D85 -1.16876 -0.00007 0.00000 -0.11834 -0.11839 -1.28715 D86 2.99724 -0.00006 0.00000 -0.12988 -0.12962 2.86762 D87 0.97335 -0.00005 0.00000 -0.12158 -0.12150 0.85185 D88 3.09090 -0.00009 0.00000 -0.11226 -0.11262 2.97828 D89 0.97370 -0.00008 0.00000 -0.12380 -0.12384 0.84986 D90 -1.05018 -0.00007 0.00000 -0.11550 -0.11573 -1.16591 Item Value Threshold Converged? Maximum Force 0.002166 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.461336 0.001800 NO RMS Displacement 0.095560 0.001200 NO Predicted change in Energy=-3.610389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103355 -0.048252 0.307138 2 6 0 -1.196421 0.698200 1.003843 3 6 0 -1.654793 1.933784 0.480941 4 6 0 -0.846726 2.814840 -0.407675 5 6 0 0.547523 2.217145 -0.653690 6 6 0 0.464605 0.703893 -0.910135 7 1 0 0.717142 -0.270637 1.020521 8 1 0 -1.445243 0.333759 1.995632 9 1 0 -1.376233 2.953051 -1.373267 10 1 0 1.026286 2.722033 -1.511961 11 1 0 1.468483 0.310682 -1.154459 12 1 0 -0.496751 -1.036734 -0.013252 13 1 0 -0.168705 0.510223 -1.796901 14 1 0 1.195462 2.408726 0.222998 15 1 0 -0.759507 3.824981 0.039743 16 6 0 -4.028991 3.093815 0.584529 17 6 0 -2.999983 2.054345 0.823826 18 6 0 -3.514336 0.745402 1.075324 19 6 0 -3.913505 0.064361 -0.194905 20 6 0 -4.731708 1.120921 -1.012794 21 6 0 -5.156050 2.395904 -0.240442 22 1 0 -4.449419 3.499787 1.522887 23 1 0 -4.093521 0.525936 1.960672 24 1 0 -3.050186 -0.269751 -0.798534 25 1 0 -4.125363 1.423553 -1.885928 26 1 0 -5.978860 2.130500 0.449057 27 1 0 -3.607878 3.952881 0.032231 28 1 0 -5.570221 3.122307 -0.961963 29 1 0 -5.641382 0.636242 -1.408806 30 1 0 -4.521234 -0.834770 0.001830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495788 0.000000 3 C 2.523022 1.417815 0.000000 4 C 3.043166 2.568041 1.489588 0.000000 5 C 2.545360 2.845338 2.493567 1.536780 0.000000 6 C 1.539498 2.534236 2.817725 2.535381 1.537066 7 H 1.109768 2.144911 3.282788 3.742405 3.003467 8 H 2.190344 1.085529 2.213206 3.505691 3.812763 9 H 3.667669 3.281362 2.134148 1.109886 2.181785 10 H 3.501385 3.919898 3.432373 2.176289 1.104879 11 H 2.176183 3.451109 3.881218 3.491230 2.175670 12 H 1.111084 2.129323 3.226339 3.887502 3.476838 13 H 2.177876 2.989265 3.069780 2.775054 2.175661 14 H 2.780422 3.042486 2.901044 2.175594 1.106846 15 H 3.937508 3.301081 2.138415 1.108230 2.185020 16 C 5.035886 3.733396 2.644469 3.345012 4.821433 17 C 3.616399 2.263708 1.393428 2.594507 3.846344 18 C 3.585358 2.319498 2.285485 3.687548 4.653409 19 C 3.844733 3.036658 3.008868 4.124990 4.974508 20 C 4.952862 4.091916 3.515593 4.281194 5.403790 21 C 5.639457 4.484318 3.604546 4.332869 5.721318 22 H 5.740636 4.324383 3.368672 4.144348 5.599294 23 H 4.357212 3.055877 3.181042 4.624914 5.588771 24 H 3.155216 2.760785 2.905123 3.810867 4.375973 25 H 4.811684 4.177992 3.459208 3.856212 4.897353 26 H 6.268067 5.023046 4.328656 5.247963 6.619459 27 H 5.326004 4.165585 2.844755 3.018711 4.555285 28 H 6.445905 5.373157 4.338794 4.765834 6.192022 29 H 5.838043 5.057904 4.598657 5.360717 6.432107 30 H 4.497720 3.795841 4.013841 5.195128 5.952830 6 7 8 9 10 6 C 0.000000 7 H 2.177364 0.000000 8 H 3.496855 2.447865 0.000000 9 H 2.943109 4.528200 4.267895 0.000000 10 H 2.179581 3.932571 4.910756 2.417582 0.000000 11 H 1.105477 2.373391 4.291084 3.888753 2.477491 12 H 2.181372 1.768934 2.610268 4.305985 4.323668 13 H 1.106772 3.054887 4.005495 2.757716 2.530079 14 H 2.173614 2.836163 3.797504 3.075380 1.771120 15 H 3.484524 4.462790 4.060094 1.771217 2.610237 16 C 5.304541 5.833986 4.035452 3.299985 5.485373 17 C 4.102891 4.388764 2.598223 2.876014 4.702399 18 C 4.446993 4.352096 2.301643 3.929478 5.587340 19 C 4.482009 4.799205 3.311094 4.021295 5.761892 20 C 5.214031 5.980031 4.524500 3.840033 5.997269 21 C 5.907889 6.572279 4.798183 3.985063 6.320159 22 H 6.155019 6.415747 4.390022 4.258063 6.308610 23 H 5.389778 4.965973 2.655472 4.938591 6.564636 24 H 3.648862 4.183505 3.278326 3.676804 5.106601 25 H 4.747409 5.896404 4.841199 3.187460 5.325917 26 H 6.738015 7.136418 5.116039 5.018130 7.298464 27 H 5.294251 6.125407 4.650803 2.820518 5.037360 28 H 6.501580 7.414394 5.791270 4.217506 6.631487 29 H 6.126690 6.866941 5.411957 4.853902 6.987057 30 H 5.296957 5.366243 3.847392 5.111703 6.761464 11 12 13 14 15 11 H 0.000000 12 H 2.641974 0.000000 13 H 1.770009 2.383714 0.000000 14 H 2.524623 3.845854 3.089540 0.000000 15 H 4.329013 4.869098 3.835353 2.421004 0.000000 16 C 6.402509 5.467677 5.219958 5.281567 3.394248 17 C 5.188561 4.064682 4.155558 4.253039 2.961363 18 C 5.476258 3.669717 4.415681 5.067080 4.259732 19 C 5.472404 3.594386 4.097403 5.636686 4.913759 20 C 6.254512 4.856894 4.669987 6.190070 4.919163 21 C 7.004857 5.791691 5.554455 6.368410 4.631453 22 H 7.236030 6.209937 6.187326 5.894472 3.990103 23 H 6.378578 4.390337 5.433579 5.876882 5.068462 24 H 4.569677 2.779381 3.147702 5.122820 4.766209 25 H 5.750186 4.767259 4.061680 5.807694 4.561146 26 H 7.832363 6.348119 6.436422 7.183272 5.502767 27 H 6.359503 5.880257 5.198608 5.049047 2.851251 28 H 7.581928 6.628557 6.057762 6.905635 4.963883 29 H 7.121858 5.586917 5.487868 7.248925 6.008249 30 H 6.206913 4.029575 4.897851 6.576457 5.988765 16 17 18 19 20 16 C 0.000000 17 C 1.482099 0.000000 18 C 2.453731 1.428686 0.000000 19 C 3.130247 2.415030 1.495538 0.000000 20 C 2.633926 2.691343 2.446067 1.566754 0.000000 21 C 1.561384 2.428570 2.674065 2.642363 1.549895 22 H 1.105481 2.163065 2.943013 3.878164 3.488318 23 H 2.914092 2.196423 1.080491 2.211779 3.098836 24 H 3.766231 2.834783 2.181127 1.105133 2.192577 25 H 2.983659 3.001191 3.098752 2.179874 1.105262 26 H 2.179064 3.003324 2.895615 2.991539 2.170632 27 H 1.104700 2.144900 3.374124 3.907119 3.221035 28 H 2.183538 3.306918 3.745247 3.561477 2.170538 29 H 3.551459 3.738001 3.272177 2.187730 1.104195 30 H 4.001952 3.367027 2.159439 1.102940 2.213252 21 22 23 24 25 21 C 0.000000 22 H 2.197092 0.000000 23 H 3.077442 3.026897 0.000000 24 H 3.442651 4.642872 3.055304 0.000000 25 H 2.171499 4.004470 3.950071 2.281603 0.000000 26 H 1.105832 2.316732 2.900708 3.986830 3.063883 27 H 2.212547 1.770746 3.962156 4.339563 3.216306 28 H 1.104441 2.751939 4.178944 4.228870 2.413936 29 H 2.167264 4.267960 3.709639 2.812037 1.773646 30 H 3.301354 4.594252 2.423122 1.767431 2.969911 26 27 28 29 30 26 H 0.000000 27 H 3.019333 0.000000 28 H 1.772468 2.351396 0.000000 29 H 2.407977 4.148713 2.526906 0.000000 30 H 3.334293 4.874089 4.205678 2.325618 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301704 -1.299121 -0.287059 2 6 0 -1.091462 -0.754627 -0.977146 3 6 0 -0.523425 0.471531 -0.548112 4 6 0 -1.273195 1.524631 0.191954 5 6 0 -2.739121 1.112607 0.399300 6 6 0 -2.847090 -0.365063 0.808452 7 1 0 -3.100412 -1.504292 -1.029726 8 1 0 -0.830422 -1.246735 -1.908844 9 1 0 -0.787190 1.705100 1.173319 10 1 0 -3.204261 1.754634 1.168848 11 1 0 -3.902100 -0.617930 1.020797 12 1 0 -2.044567 -2.285398 0.155260 13 1 0 -2.292158 -0.532303 1.751334 14 1 0 -3.309376 1.280449 -0.534374 15 1 0 -1.216964 2.485365 -0.357594 16 6 0 1.971338 1.347008 -0.602124 17 6 0 0.844026 0.407126 -0.808058 18 6 0 1.216555 -0.969476 -0.893671 19 6 0 1.460890 -1.552302 0.461780 20 6 0 2.348138 -0.511385 1.225980 21 6 0 2.960902 0.620777 0.362901 22 1 0 2.488875 1.603183 -1.544790 23 1 0 1.815931 -1.343261 -1.711285 24 1 0 0.531614 -1.724247 1.034668 25 1 0 1.732174 -0.053713 2.021423 26 1 0 3.785354 0.195560 -0.239039 27 1 0 1.621911 2.300490 -0.167227 28 1 0 3.414703 1.369479 1.036177 29 1 0 3.171353 -1.048307 1.729246 30 1 0 1.970431 -2.528313 0.396629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7498638 0.6568302 0.5848760 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 415.6236461575 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.005646 -0.002623 -0.004135 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.908763056862E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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 -0.000212499 -0.000465087 -0.000123156 2 6 -0.002601491 0.010248016 -0.005735130 3 6 -0.000334077 -0.012289208 0.007944982 4 6 0.000273157 -0.000464363 -0.000275012 5 6 0.000635447 -0.000454962 -0.000818545 6 6 0.000383021 0.000227017 0.000196059 7 1 -0.000262000 0.000218024 0.000324311 8 1 -0.000845245 0.001292281 -0.000847855 9 1 -0.000094062 0.000127965 0.000054822 10 1 0.000236075 -0.000069378 0.000066509 11 1 -0.000180324 -0.000163465 -0.000244831 12 1 0.000527241 -0.000042911 -0.000179693 13 1 -0.000216243 0.000419380 0.000264138 14 1 0.000031524 -0.000010860 0.000094136 15 1 0.000062719 -0.000003087 0.000020925 16 6 -0.000105573 0.000987932 0.000479349 17 6 0.001108523 0.004628890 -0.001447911 18 6 0.001420261 -0.004398074 0.000379079 19 6 0.000490132 -0.000251289 -0.000248075 20 6 -0.000038875 -0.000542157 0.000479265 21 6 -0.000231621 0.000676133 -0.000566974 22 1 0.000091037 0.000111866 0.000048670 23 1 -0.000178812 0.000344788 -0.000271477 24 1 -0.000151697 -0.000177383 -0.000049992 25 1 0.000334541 0.000078022 0.000290756 26 1 0.000169182 -0.000031753 0.000264896 27 1 -0.000091892 -0.000157773 -0.000145300 28 1 -0.000320163 -0.000111831 0.000096589 29 1 0.000245141 0.000011990 -0.000335479 30 1 -0.000143428 0.000261277 0.000284944 ------------------------------------------------------------------- Cartesian Forces: Max 0.012289208 RMS 0.002148849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012443829 RMS 0.001106034 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 25 26 28 29 30 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 --- -0.07710 0.00051 0.00105 0.00210 0.00304 Eigenvalues --- 0.00816 0.01023 0.01465 0.01875 0.02219 Eigenvalues --- 0.02575 0.02905 0.03047 0.03055 0.03091 Eigenvalues --- 0.03147 0.03179 0.03307 0.03330 0.03382 Eigenvalues --- 0.03420 0.03820 0.04044 0.04106 0.04531 Eigenvalues --- 0.04684 0.05807 0.05890 0.06496 0.06651 Eigenvalues --- 0.06792 0.06837 0.06873 0.07241 0.07381 Eigenvalues --- 0.07390 0.07478 0.07612 0.08429 0.08774 Eigenvalues --- 0.08971 0.09486 0.09581 0.09693 0.10120 Eigenvalues --- 0.11134 0.12768 0.13976 0.14424 0.15325 Eigenvalues --- 0.16365 0.16652 0.23432 0.24176 0.24491 Eigenvalues --- 0.24550 0.25052 0.25251 0.25400 0.25406 Eigenvalues --- 0.25431 0.25432 0.25455 0.25472 0.25588 Eigenvalues --- 0.26117 0.26897 0.27005 0.27068 0.27445 Eigenvalues --- 0.27489 0.31491 0.31803 0.34588 0.34664 Eigenvalues --- 0.34767 0.35056 0.37982 0.38653 0.41194 Eigenvalues --- 0.42067 0.47506 0.47950 0.76509 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35217 -0.29869 -0.27883 -0.23362 0.21895 D18 D23 D65 D17 D67 1 -0.19363 0.19358 -0.18942 -0.17278 0.17039 RFO step: Lambda0=2.599865287D-05 Lambda=-9.57606219D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01736236 RMS(Int)= 0.00016484 Iteration 2 RMS(Cart)= 0.00024740 RMS(Int)= 0.00003432 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82663 0.00057 0.00000 0.00178 0.00178 2.82841 R2 2.90923 -0.00055 0.00000 -0.00029 -0.00029 2.90894 R3 2.09716 -0.00003 0.00000 -0.00004 -0.00004 2.09712 R4 2.09964 -0.00010 0.00000 -0.00189 -0.00189 2.09775 R5 2.67928 -0.01244 0.00000 -0.03707 -0.03707 2.64221 R6 2.05135 -0.00101 0.00000 0.00126 0.00126 2.05261 R7 2.81491 0.00121 0.00000 0.00894 0.00896 2.82387 R8 2.63320 -0.00257 0.00000 0.00151 0.00151 2.63471 R9 2.90409 0.00034 0.00000 0.00273 0.00275 2.90684 R10 2.09738 0.00001 0.00000 -0.00062 -0.00062 2.09676 R11 2.09425 0.00001 0.00000 -0.00039 -0.00039 2.09386 R12 2.90463 -0.00103 0.00000 -0.00232 -0.00235 2.90228 R13 2.08792 0.00002 0.00000 -0.00071 -0.00071 2.08721 R14 2.09164 0.00009 0.00000 0.00072 0.00072 2.09236 R15 2.08905 -0.00005 0.00000 -0.00125 -0.00125 2.08780 R16 2.09150 -0.00016 0.00000 0.00030 0.00030 2.09180 R17 2.80076 0.00028 0.00000 -0.00178 -0.00180 2.79896 R18 2.95059 0.00047 0.00000 0.00202 0.00201 2.95260 R19 2.08906 0.00005 0.00000 -0.00083 -0.00083 2.08822 R20 2.08758 -0.00009 0.00000 -0.00014 -0.00014 2.08744 R21 2.69982 0.00262 0.00000 0.01188 0.01187 2.71169 R22 2.82616 -0.00072 0.00000 -0.00044 -0.00042 2.82574 R23 2.04183 -0.00020 0.00000 -0.00035 -0.00035 2.04148 R24 2.96074 0.00018 0.00000 -0.00024 -0.00022 2.96052 R25 2.08840 -0.00004 0.00000 -0.00126 -0.00126 2.08714 R26 2.08425 -0.00008 0.00000 0.00012 0.00012 2.08437 R27 2.92888 0.00107 0.00000 0.00217 0.00217 2.93104 R28 2.08864 -0.00002 0.00000 0.00048 0.00048 2.08913 R29 2.08663 -0.00009 0.00000 -0.00095 -0.00095 2.08568 R30 2.08972 0.00005 0.00000 0.00029 0.00029 2.09001 R31 2.08709 -0.00002 0.00000 -0.00120 -0.00120 2.08589 A1 1.97586 -0.00060 0.00000 -0.00699 -0.00703 1.96883 A2 1.91864 0.00016 0.00000 -0.00562 -0.00564 1.91300 A3 1.89604 0.00026 0.00000 0.00905 0.00910 1.90514 A4 1.91072 0.00031 0.00000 0.00536 0.00538 1.91610 A5 1.91482 -0.00001 0.00000 -0.00195 -0.00197 1.91285 A6 1.84301 -0.00009 0.00000 0.00070 0.00070 1.84371 A7 2.09366 0.00222 0.00000 0.01626 0.01623 2.10989 A8 2.01033 0.00033 0.00000 -0.00067 -0.00064 2.00969 A9 2.15968 -0.00245 0.00000 -0.01545 -0.01545 2.14423 A10 2.16529 0.00001 0.00000 -0.00839 -0.00845 2.15684 A11 1.87208 -0.00070 0.00000 0.01781 0.01782 1.88990 A12 2.23867 0.00067 0.00000 -0.01039 -0.01037 2.22830 A13 1.93652 0.00015 0.00000 0.00572 0.00570 1.94221 A14 1.91117 0.00008 0.00000 -0.00222 -0.00222 1.90896 A15 1.91875 -0.00019 0.00000 -0.00178 -0.00177 1.91698 A16 1.91983 0.00001 0.00000 -0.00010 -0.00009 1.91974 A17 1.92595 -0.00004 0.00000 -0.00156 -0.00155 1.92439 A18 1.84968 -0.00001 0.00000 -0.00040 -0.00040 1.84927 A19 1.93978 -0.00095 0.00000 -0.00526 -0.00536 1.93442 A20 1.91746 0.00083 0.00000 0.00353 0.00356 1.92102 A21 1.91451 -0.00014 0.00000 -0.00061 -0.00058 1.91393 A22 1.92160 0.00006 0.00000 0.00356 0.00360 1.92520 A23 1.91148 0.00042 0.00000 0.00048 0.00049 1.91197 A24 1.85721 -0.00019 0.00000 -0.00152 -0.00153 1.85568 A25 1.94871 -0.00097 0.00000 -0.00491 -0.00495 1.94375 A26 1.91346 0.00072 0.00000 0.00370 0.00370 1.91716 A27 1.91444 -0.00009 0.00000 -0.00175 -0.00176 1.91268 A28 1.91566 0.00009 0.00000 0.00645 0.00650 1.92216 A29 1.91433 0.00040 0.00000 -0.00437 -0.00442 1.90992 A30 1.85491 -0.00011 0.00000 0.00121 0.00121 1.85612 A31 1.84728 -0.00102 0.00000 -0.00715 -0.00726 1.84003 A32 1.96553 0.00032 0.00000 0.00376 0.00384 1.96936 A33 1.94063 0.00031 0.00000 -0.00024 -0.00028 1.94035 A34 1.91570 0.00042 0.00000 0.00439 0.00443 1.92013 A35 1.93757 0.00012 0.00000 -0.00253 -0.00252 1.93505 A36 1.85852 -0.00013 0.00000 0.00183 0.00181 1.86033 A37 2.33395 0.00200 0.00000 0.01087 0.01083 2.34478 A38 1.88768 -0.00344 0.00000 -0.02395 -0.02395 1.86372 A39 2.00538 0.00149 0.00000 0.01121 0.01124 2.01662 A40 1.94313 -0.00045 0.00000 0.00026 0.00017 1.94330 A41 2.12154 -0.00019 0.00000 -0.00860 -0.00862 2.11292 A42 2.04922 0.00028 0.00000 -0.00281 -0.00291 2.04631 A43 1.85009 -0.00042 0.00000 -0.00340 -0.00346 1.84662 A44 1.97478 0.00042 0.00000 0.00486 0.00489 1.97967 A45 1.94636 -0.00022 0.00000 -0.00360 -0.00360 1.94276 A46 1.90361 -0.00010 0.00000 0.00079 0.00084 1.90445 A47 1.93383 0.00034 0.00000 0.00003 0.00001 1.93384 A48 1.85606 -0.00001 0.00000 0.00139 0.00139 1.85745 A49 2.02371 0.00115 0.00000 0.00137 0.00124 2.02495 A50 1.88656 -0.00030 0.00000 -0.00304 -0.00298 1.88358 A51 1.89805 -0.00051 0.00000 0.00101 0.00102 1.89907 A52 1.89507 -0.00054 0.00000 -0.00235 -0.00233 1.89275 A53 1.89046 -0.00004 0.00000 0.00214 0.00218 1.89265 A54 1.86379 0.00018 0.00000 0.00085 0.00084 1.86463 A55 2.01902 -0.00017 0.00000 -0.00619 -0.00629 2.01273 A56 1.89118 0.00005 0.00000 -0.00147 -0.00142 1.88976 A57 1.89851 0.00002 0.00000 0.00436 0.00437 1.90288 A58 1.89335 0.00005 0.00000 0.00106 0.00104 1.89440 A59 1.89460 0.00010 0.00000 0.00238 0.00245 1.89705 A60 1.86101 -0.00005 0.00000 0.00028 0.00026 1.86128 D1 0.05896 0.00017 0.00000 -0.02079 -0.02087 0.03808 D2 -2.87950 -0.00002 0.00000 -0.01954 -0.01961 -2.89911 D3 2.20179 0.00027 0.00000 -0.02297 -0.02299 2.17880 D4 -0.73666 0.00008 0.00000 -0.02171 -0.02172 -0.75839 D5 -2.07264 0.00039 0.00000 -0.02013 -0.02016 -2.09280 D6 1.27209 0.00020 0.00000 -0.01887 -0.01889 1.25319 D7 0.65968 0.00034 0.00000 0.02069 0.02062 0.68031 D8 2.78650 0.00031 0.00000 0.02812 0.02808 2.81458 D9 -1.46613 0.00054 0.00000 0.03070 0.03066 -1.43546 D10 -1.48754 0.00033 0.00000 0.02889 0.02886 -1.45868 D11 0.63927 0.00030 0.00000 0.03632 0.03632 0.67559 D12 2.66984 0.00053 0.00000 0.03890 0.03890 2.70874 D13 2.78077 0.00026 0.00000 0.02612 0.02608 2.80685 D14 -1.37561 0.00024 0.00000 0.03355 0.03354 -1.34207 D15 0.65496 0.00047 0.00000 0.03614 0.03612 0.69108 D16 -0.40811 -0.00008 0.00000 0.01458 0.01460 -0.39351 D17 2.61450 -0.00025 0.00000 0.00609 0.00606 2.62057 D18 2.51214 0.00052 0.00000 0.01546 0.01543 2.52757 D19 -0.74844 0.00036 0.00000 0.00697 0.00690 -0.74154 D20 -0.01892 -0.00013 0.00000 -0.00339 -0.00335 -0.02228 D21 2.10357 0.00003 0.00000 -0.00127 -0.00124 2.10233 D22 -2.15422 -0.00005 0.00000 -0.00405 -0.00401 -2.15822 D23 -3.01563 0.00018 0.00000 0.00496 0.00492 -3.01071 D24 -0.89314 0.00034 0.00000 0.00708 0.00703 -0.88611 D25 1.13226 0.00026 0.00000 0.00430 0.00426 1.13652 D26 3.13704 0.00046 0.00000 0.00820 0.00822 -3.13792 D27 -0.38954 0.00061 0.00000 0.00237 0.00238 -0.38716 D28 -0.13013 0.00022 0.00000 -0.00044 -0.00046 -0.13059 D29 2.62647 0.00037 0.00000 -0.00627 -0.00630 2.62017 D30 0.74371 0.00018 0.00000 -0.00160 -0.00160 0.74211 D31 2.87482 0.00019 0.00000 0.00179 0.00178 2.87660 D32 -1.37265 0.00037 0.00000 0.00165 0.00165 -1.37100 D33 -1.37369 -0.00002 0.00000 -0.00252 -0.00252 -1.37621 D34 0.75742 -0.00001 0.00000 0.00087 0.00086 0.75828 D35 2.79313 0.00016 0.00000 0.00073 0.00074 2.79387 D36 2.87482 0.00001 0.00000 -0.00105 -0.00105 2.87377 D37 -1.27725 0.00002 0.00000 0.00235 0.00233 -1.27492 D38 0.75846 0.00019 0.00000 0.00221 0.00221 0.76066 D39 -1.08553 0.00087 0.00000 -0.00417 -0.00419 -1.08972 D40 3.07211 0.00054 0.00000 -0.01001 -0.01003 3.06208 D41 1.04034 0.00039 0.00000 -0.01267 -0.01268 1.02766 D42 3.06895 0.00042 0.00000 -0.00754 -0.00754 3.06141 D43 0.94341 0.00008 0.00000 -0.01338 -0.01338 0.93003 D44 -1.08836 -0.00006 0.00000 -0.01604 -0.01603 -1.10439 D45 1.03260 0.00036 0.00000 -0.00805 -0.00806 1.02454 D46 -1.09293 0.00003 0.00000 -0.01389 -0.01390 -1.10684 D47 -3.12471 -0.00012 0.00000 -0.01655 -0.01655 -3.14126 D48 2.08094 -0.00038 0.00000 0.00035 0.00032 2.08126 D49 -0.65630 0.00023 0.00000 0.01210 0.01212 -0.64419 D50 -2.10907 -0.00034 0.00000 0.00325 0.00322 -2.10585 D51 1.43687 0.00027 0.00000 0.01500 0.01502 1.45189 D52 -0.02481 -0.00007 0.00000 0.00798 0.00797 -0.01684 D53 -2.76205 0.00054 0.00000 0.01972 0.01977 -2.74228 D54 -0.38083 0.00009 0.00000 -0.02073 -0.02066 -0.40149 D55 1.74875 0.00009 0.00000 -0.02476 -0.02472 1.72403 D56 -2.51775 0.00007 0.00000 -0.02290 -0.02285 -2.54060 D57 -2.50634 0.00008 0.00000 -0.02341 -0.02337 -2.52971 D58 -0.37676 0.00008 0.00000 -0.02744 -0.02743 -0.40418 D59 1.63992 0.00006 0.00000 -0.02558 -0.02556 1.61437 D60 1.72690 -0.00010 0.00000 -0.02685 -0.02682 1.70009 D61 -2.42670 -0.00010 0.00000 -0.03087 -0.03088 -2.45758 D62 -0.41002 -0.00012 0.00000 -0.02902 -0.02901 -0.43903 D63 -1.45292 -0.00038 0.00000 -0.00459 -0.00464 -1.45755 D64 2.29831 0.00010 0.00000 0.01391 0.01385 2.31216 D65 1.38481 0.00012 0.00000 -0.00748 -0.00751 1.37730 D66 -1.14714 0.00060 0.00000 0.01103 0.01097 -1.13617 D67 -0.80281 0.00065 0.00000 0.01796 0.01792 -0.78489 D68 1.28264 0.00050 0.00000 0.01949 0.01948 1.30211 D69 -2.90900 0.00063 0.00000 0.02210 0.02209 -2.88691 D70 1.75687 0.00003 0.00000 -0.00199 -0.00204 1.75483 D71 -2.44086 -0.00013 0.00000 -0.00046 -0.00049 -2.44135 D72 -0.34932 0.00001 0.00000 0.00215 0.00213 -0.34719 D73 -0.20961 0.00040 0.00000 -0.02151 -0.02149 -0.23109 D74 1.92188 0.00025 0.00000 -0.02602 -0.02600 1.89588 D75 -2.34405 0.00003 0.00000 -0.02610 -0.02607 -2.37012 D76 -2.34114 0.00019 0.00000 -0.02576 -0.02576 -2.36690 D77 -0.20965 0.00005 0.00000 -0.03026 -0.03027 -0.23992 D78 1.80760 -0.00017 0.00000 -0.03035 -0.03034 1.77726 D79 1.90469 0.00007 0.00000 -0.02795 -0.02796 1.87673 D80 -2.24701 -0.00008 0.00000 -0.03246 -0.03247 -2.27948 D81 -0.22976 -0.00030 0.00000 -0.03254 -0.03254 -0.26229 D82 0.83982 0.00019 0.00000 0.03097 0.03101 0.87083 D83 -1.28859 0.00020 0.00000 0.03636 0.03640 -1.25219 D84 2.97882 0.00017 0.00000 0.03420 0.03423 3.01305 D85 -1.28715 0.00021 0.00000 0.03585 0.03587 -1.25127 D86 2.86762 0.00022 0.00000 0.04124 0.04127 2.90889 D87 0.85185 0.00019 0.00000 0.03908 0.03909 0.89095 D88 2.97828 0.00030 0.00000 0.03495 0.03496 3.01324 D89 0.84986 0.00031 0.00000 0.04034 0.04035 0.89021 D90 -1.16591 0.00028 0.00000 0.03818 0.03818 -1.12773 Item Value Threshold Converged? Maximum Force 0.012444 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.079553 0.001800 NO RMS Displacement 0.017433 0.001200 NO Predicted change in Energy=-4.876831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103668 -0.044928 0.314004 2 6 0 -1.201705 0.707272 0.998630 3 6 0 -1.659765 1.927508 0.492508 4 6 0 -0.849664 2.806783 -0.403947 5 6 0 0.544079 2.208993 -0.661414 6 6 0 0.451610 0.697090 -0.915082 7 1 0 0.716458 -0.244485 1.034498 8 1 0 -1.460153 0.346192 1.989914 9 1 0 -1.385996 2.946505 -1.365166 10 1 0 1.019905 2.713488 -1.521066 11 1 0 1.445996 0.294247 -1.178772 12 1 0 -0.481789 -1.042529 0.007243 13 1 0 -0.202127 0.509552 -1.788441 14 1 0 1.197934 2.398840 0.211732 15 1 0 -0.757493 3.816474 0.042981 16 6 0 -4.033931 3.101712 0.588169 17 6 0 -3.005806 2.063217 0.829590 18 6 0 -3.507216 0.741015 1.073509 19 6 0 -3.901174 0.064728 -0.200619 20 6 0 -4.709254 1.130068 -1.016962 21 6 0 -5.157252 2.391381 -0.233308 22 1 0 -4.453237 3.515593 1.523048 23 1 0 -4.095681 0.521395 1.952448 24 1 0 -3.039391 -0.274581 -0.802322 25 1 0 -4.083266 1.451902 -1.869448 26 1 0 -5.966910 2.103644 0.463016 27 1 0 -3.614763 3.954977 0.025640 28 1 0 -5.593972 3.113401 -0.944894 29 1 0 -5.605568 0.647061 -1.442950 30 1 0 -4.517070 -0.829386 -0.006078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496730 0.000000 3 C 2.518691 1.398197 0.000000 4 C 3.033845 2.549334 1.494329 0.000000 5 C 2.539916 2.838780 2.503537 1.538233 0.000000 6 C 1.539343 2.529001 2.820131 2.530884 1.535822 7 H 1.109748 2.141606 3.264620 3.719153 2.987538 8 H 2.191278 1.086194 2.186923 3.486800 3.810054 9 H 3.662328 3.261236 2.136412 1.109556 2.182746 10 H 3.498393 3.912713 3.442800 2.179896 1.104503 11 H 2.178274 3.452824 3.886704 3.490450 2.178845 12 H 1.110084 2.136102 3.231753 3.888651 3.474464 13 H 2.176561 2.967493 3.055819 2.759238 2.171431 14 H 2.770673 3.039552 2.909886 2.176727 1.107228 15 H 3.925731 3.282946 2.141113 1.108024 2.185008 16 C 5.042170 3.731398 2.650391 3.348259 4.828725 17 C 3.623880 2.263171 1.394226 2.592962 3.853054 18 C 3.574730 2.306974 2.271211 3.675983 4.645202 19 C 3.833786 3.022945 2.995712 4.107544 4.956862 20 C 4.935941 4.067465 3.494823 4.252481 5.374755 21 C 5.636831 4.472164 3.602000 4.330934 5.720290 22 H 5.749595 4.328296 3.374539 4.147464 5.608230 23 H 4.352171 3.052772 3.168954 4.616516 5.586379 24 H 3.149190 2.754007 2.903300 3.801106 4.362253 25 H 4.779662 4.133249 3.417366 3.799944 4.841988 26 H 6.246293 4.994389 4.310846 5.237579 6.608208 27 H 5.330120 4.161388 2.854928 3.024677 4.562507 28 H 6.457810 5.372035 4.353212 4.784882 6.210796 29 H 5.816928 5.035767 4.577652 5.325650 6.392854 30 H 4.493990 3.789776 4.001655 5.179757 5.939397 6 7 8 9 10 6 C 0.000000 7 H 2.181186 0.000000 8 H 3.495278 2.449358 0.000000 9 H 2.939258 4.512330 4.245431 0.000000 10 H 2.180834 3.920789 4.907317 2.422181 0.000000 11 H 1.104816 2.391866 4.299881 3.884507 2.480211 12 H 2.179034 1.768594 2.610886 4.314335 4.324173 13 H 1.106932 3.062900 3.985634 2.742161 2.534203 14 H 2.173169 2.809969 3.800095 3.076238 1.770109 15 H 3.479996 4.432497 4.040686 1.770519 2.611889 16 C 5.306793 5.827731 4.022700 3.294111 5.490068 17 C 4.106568 4.384373 2.585260 2.867217 4.706886 18 C 4.430431 4.337299 2.277312 3.912914 5.578287 19 C 4.456127 4.789954 3.291844 3.998366 5.742519 20 C 5.179996 5.961228 4.495822 3.803253 5.965283 21 C 5.898709 6.561676 4.774312 3.976385 6.318175 22 H 6.160029 6.411132 4.384246 4.251307 6.313896 23 H 5.378796 4.958416 2.641611 4.922410 6.560472 24 H 3.625458 4.181055 3.267405 3.664138 5.091466 25 H 4.695280 5.860716 4.795622 3.124645 5.268332 26 H 6.713787 7.106878 5.072565 5.003742 7.288626 27 H 5.294731 6.116597 4.639401 2.814029 5.041205 28 H 6.510646 7.417205 5.775725 4.232204 6.650960 29 H 6.080341 6.848403 5.390690 4.806067 6.940685 30 H 5.276760 5.367935 3.835454 5.090000 6.745756 11 12 13 14 15 11 H 0.000000 12 H 2.628679 0.000000 13 H 1.770413 2.389905 0.000000 14 H 2.534630 3.834880 3.087114 0.000000 15 H 4.330604 4.866950 3.820768 2.421128 0.000000 16 C 6.405743 5.489073 5.200989 5.292273 3.397523 17 C 5.194354 4.085655 4.138668 4.262138 2.957630 18 C 5.459550 3.670308 4.378121 5.062557 4.252224 19 C 5.440744 3.600197 4.049937 5.623079 4.900783 20 C 6.213846 4.862163 4.614586 6.165577 4.894555 21 C 6.992479 5.805994 5.523856 6.370754 4.633045 22 H 7.244160 6.232699 6.170427 5.907828 3.992450 23 H 6.369170 4.392027 5.399459 5.880243 5.064298 24 H 4.536957 2.790424 3.104409 5.111791 4.760077 25 H 5.691216 4.766004 3.994724 5.754918 4.506590 26 H 7.805162 6.339770 6.390845 7.175324 5.499840 27 H 6.361041 5.898384 5.177637 5.061448 2.860678 28 H 7.587060 6.656781 6.046783 6.926643 4.986154 29 H 7.065326 5.586671 5.416221 7.217642 5.979716 30 H 6.180285 4.040928 4.856779 6.567355 5.976692 16 17 18 19 20 16 C 0.000000 17 C 1.481148 0.000000 18 C 2.466956 1.434965 0.000000 19 C 3.140555 2.420118 1.495315 0.000000 20 C 2.630568 2.679973 2.442606 1.566639 0.000000 21 C 1.562448 2.422016 2.674714 2.644261 1.551041 22 H 1.105040 2.164564 2.965690 3.896700 3.493984 23 H 2.919436 2.196783 1.080305 2.209542 3.092629 24 H 3.784433 2.851239 2.183813 1.104467 2.192613 25 H 2.960437 2.969753 3.081913 2.177706 1.105518 26 H 2.179039 2.983982 2.877421 2.977390 2.172529 27 H 1.104627 2.143810 3.382180 3.907335 3.203910 28 H 2.187269 3.309121 3.749228 3.565659 2.172909 29 H 3.552576 3.732117 3.277876 2.188026 1.103694 30 H 4.005007 3.368889 2.156727 1.103002 2.213206 21 22 23 24 25 21 C 0.000000 22 H 2.200971 0.000000 23 H 3.066156 3.045890 0.000000 24 H 3.452024 4.666018 3.055829 0.000000 25 H 2.170950 3.988073 3.933560 2.282362 0.000000 26 H 1.105986 2.325612 2.867650 3.978367 3.068105 27 H 2.211596 1.771532 3.966529 4.348073 3.174309 28 H 1.103808 2.748412 4.166289 4.245543 2.428500 29 H 2.169533 4.284096 3.718102 2.800910 1.774000 30 H 3.291627 4.606641 2.416196 1.767865 2.977349 26 27 28 29 30 26 H 0.000000 27 H 3.025116 0.000000 28 H 1.772259 2.359545 0.000000 29 H 2.425882 4.130662 2.516153 0.000000 30 H 3.305261 4.868808 4.193646 2.330091 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304466 -1.287823 -0.302099 2 6 0 -1.086267 -0.738741 -0.976414 3 6 0 -0.516040 0.467202 -0.557487 4 6 0 -1.266271 1.519604 0.192595 5 6 0 -2.734119 1.112846 0.407379 6 6 0 -2.837990 -0.365848 0.809156 7 1 0 -3.099024 -1.466023 -1.056064 8 1 0 -0.815310 -1.226313 -1.908440 9 1 0 -0.774210 1.695419 1.171411 10 1 0 -3.195685 1.753271 1.179868 11 1 0 -3.887098 -0.624483 1.039592 12 1 0 -2.066865 -2.285117 0.123621 13 1 0 -2.263541 -0.535738 1.739986 14 1 0 -3.308422 1.285054 -0.523467 15 1 0 -1.210824 2.482147 -0.353439 16 6 0 1.982942 1.349274 -0.597620 17 6 0 0.853961 0.414535 -0.810843 18 6 0 1.207159 -0.973882 -0.892543 19 6 0 1.442296 -1.556382 0.464429 20 6 0 2.322781 -0.511361 1.230612 21 6 0 2.963354 0.604276 0.364156 22 1 0 2.502643 1.615165 -1.535876 23 1 0 1.815536 -1.347485 -1.703319 24 1 0 0.512443 -1.732626 1.033779 25 1 0 1.690977 -0.035204 2.002797 26 1 0 3.772140 0.157024 -0.243329 27 1 0 1.636584 2.297558 -0.149295 28 1 0 3.440876 1.341284 1.032874 29 1 0 3.128496 -1.046504 1.762200 30 1 0 1.957236 -2.529620 0.399175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7525402 0.6591894 0.5876949 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 416.0350614032 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001558 0.000837 0.001552 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.905073799013E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 0.000091890 0.000178761 -0.000183078 2 6 0.001159339 -0.003883727 0.002234538 3 6 -0.000527110 0.004705979 -0.002565800 4 6 -0.000099139 0.000087398 -0.000080714 5 6 -0.000108431 0.000099104 0.000209362 6 6 0.000162844 -0.000168655 -0.000032882 7 1 0.000099109 0.000153560 -0.000063211 8 1 -0.000011861 -0.000623480 0.000188716 9 1 0.000006903 0.000070371 0.000008257 10 1 -0.000077642 -0.000046521 -0.000037377 11 1 -0.000025675 -0.000023850 -0.000062389 12 1 -0.000021876 -0.000089371 0.000161928 13 1 -0.000063055 -0.000002043 -0.000003575 14 1 -0.000042493 0.000043356 -0.000040872 15 1 0.000034109 -0.000071498 0.000074071 16 6 0.000008849 -0.000385109 -0.000206532 17 6 -0.000119098 -0.001414498 0.000399126 18 6 -0.000487427 0.001534256 -0.000166130 19 6 -0.000039320 0.000165677 0.000057246 20 6 -0.000261659 -0.000018246 -0.000146941 21 6 -0.000020732 -0.000066242 0.000053164 22 1 -0.000032702 -0.000039385 -0.000022485 23 1 0.000171677 -0.000203880 0.000150734 24 1 0.000009707 -0.000189694 -0.000025424 25 1 0.000150216 0.000135391 0.000124114 26 1 0.000093629 -0.000055728 0.000053590 27 1 0.000075300 0.000017804 0.000032948 28 1 -0.000085380 -0.000026965 0.000022307 29 1 0.000073060 0.000036630 -0.000253660 30 1 -0.000113033 0.000080603 0.000120970 ------------------------------------------------------------------- Cartesian Forces: Max 0.004705979 RMS 0.000793198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004785937 RMS 0.000412083 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 14 15 16 21 23 24 25 26 27 28 29 30 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 --- -0.07775 -0.00509 0.00105 0.00177 0.00299 Eigenvalues --- 0.00803 0.01029 0.01468 0.01880 0.02243 Eigenvalues --- 0.02580 0.02912 0.03046 0.03056 0.03086 Eigenvalues --- 0.03148 0.03178 0.03307 0.03332 0.03382 Eigenvalues --- 0.03420 0.03840 0.04044 0.04104 0.04532 Eigenvalues --- 0.04692 0.05806 0.05903 0.06490 0.06660 Eigenvalues --- 0.06792 0.06837 0.06873 0.07253 0.07382 Eigenvalues --- 0.07390 0.07476 0.07624 0.08422 0.08783 Eigenvalues --- 0.08972 0.09493 0.09581 0.09703 0.10110 Eigenvalues --- 0.11243 0.12855 0.14270 0.14444 0.15566 Eigenvalues --- 0.16406 0.16733 0.23431 0.24178 0.24491 Eigenvalues --- 0.24550 0.25055 0.25251 0.25400 0.25406 Eigenvalues --- 0.25431 0.25432 0.25455 0.25472 0.25591 Eigenvalues --- 0.26119 0.26886 0.27006 0.27073 0.27448 Eigenvalues --- 0.27493 0.31503 0.31806 0.34589 0.34668 Eigenvalues --- 0.34772 0.35058 0.38000 0.38926 0.41207 Eigenvalues --- 0.42607 0.47555 0.48674 0.76576 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35033 -0.30060 -0.27560 -0.23110 0.21812 D18 D23 D65 D17 D64 1 -0.19482 0.19274 -0.18813 -0.17078 -0.16580 RFO step: Lambda0=4.998794260D-06 Lambda=-5.20362488D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06157769 RMS(Int)= 0.00208411 Iteration 2 RMS(Cart)= 0.00263858 RMS(Int)= 0.00038712 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00038712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82841 0.00001 0.00000 0.00069 0.00070 2.82911 R2 2.90894 0.00020 0.00000 -0.00038 -0.00055 2.90839 R3 2.09712 0.00000 0.00000 0.00228 0.00228 2.09940 R4 2.09775 0.00004 0.00000 -0.00152 -0.00152 2.09623 R5 2.64221 0.00479 0.00000 0.05199 0.05215 2.69436 R6 2.05261 0.00038 0.00000 -0.00086 -0.00086 2.05175 R7 2.82387 -0.00029 0.00000 -0.00780 -0.00774 2.81614 R8 2.63471 0.00056 0.00000 -0.00136 -0.00136 2.63334 R9 2.90684 -0.00001 0.00000 -0.00179 -0.00191 2.90493 R10 2.09676 0.00000 0.00000 0.00101 0.00101 2.09776 R11 2.09386 -0.00003 0.00000 -0.00056 -0.00056 2.09330 R12 2.90228 0.00028 0.00000 0.00266 0.00272 2.90501 R13 2.08721 -0.00003 0.00000 -0.00090 -0.00090 2.08631 R14 2.09236 -0.00005 0.00000 -0.00073 -0.00073 2.09162 R15 2.08780 0.00000 0.00000 -0.00218 -0.00218 2.08562 R16 2.09180 0.00004 0.00000 0.00164 0.00164 2.09344 R17 2.79896 -0.00013 0.00000 0.00328 0.00380 2.80276 R18 2.95260 -0.00014 0.00000 -0.00321 -0.00331 2.94928 R19 2.08822 -0.00002 0.00000 -0.00187 -0.00187 2.08636 R20 2.08744 0.00003 0.00000 0.00184 0.00184 2.08928 R21 2.71169 -0.00089 0.00000 -0.00968 -0.00931 2.70238 R22 2.82574 0.00016 0.00000 0.00510 0.00534 2.83108 R23 2.04148 0.00007 0.00000 0.00095 0.00095 2.04243 R24 2.96052 -0.00003 0.00000 -0.00233 -0.00276 2.95776 R25 2.08714 0.00008 0.00000 -0.00035 -0.00035 2.08679 R26 2.08437 0.00002 0.00000 0.00208 0.00208 2.08645 R27 2.93104 -0.00027 0.00000 -0.00361 -0.00415 2.92690 R28 2.08913 0.00003 0.00000 0.00182 0.00182 2.09094 R29 2.08568 0.00002 0.00000 -0.00225 -0.00225 2.08343 R30 2.09001 -0.00002 0.00000 0.00039 0.00039 2.09040 R31 2.08589 0.00000 0.00000 -0.00191 -0.00191 2.08399 A1 1.96883 0.00034 0.00000 0.00117 0.00024 1.96907 A2 1.91300 -0.00012 0.00000 -0.00597 -0.00551 1.90749 A3 1.90514 -0.00011 0.00000 0.00450 0.00454 1.90968 A4 1.91610 -0.00014 0.00000 -0.00783 -0.00779 1.90831 A5 1.91285 -0.00005 0.00000 0.00708 0.00752 1.92037 A6 1.84371 0.00005 0.00000 0.00113 0.00104 1.84475 A7 2.10989 -0.00088 0.00000 -0.02247 -0.02296 2.08693 A8 2.00969 -0.00001 0.00000 0.00387 0.00409 2.01378 A9 2.14423 0.00087 0.00000 0.01921 0.01952 2.16374 A10 2.15684 -0.00015 0.00000 0.01302 0.01269 2.16953 A11 1.88990 0.00043 0.00000 -0.02237 -0.02235 1.86755 A12 2.22830 -0.00027 0.00000 0.00605 0.00602 2.23433 A13 1.94221 0.00008 0.00000 -0.00138 -0.00189 1.94033 A14 1.90896 -0.00007 0.00000 -0.00470 -0.00454 1.90442 A15 1.91698 0.00001 0.00000 0.00441 0.00457 1.92155 A16 1.91974 -0.00001 0.00000 0.00063 0.00082 1.92056 A17 1.92439 -0.00004 0.00000 0.00143 0.00152 1.92591 A18 1.84927 0.00002 0.00000 -0.00038 -0.00044 1.84883 A19 1.93442 0.00039 0.00000 -0.00031 -0.00030 1.93412 A20 1.92102 -0.00028 0.00000 -0.00021 0.00000 1.92102 A21 1.91393 0.00001 0.00000 -0.00122 -0.00144 1.91249 A22 1.92520 -0.00006 0.00000 0.00170 0.00168 1.92688 A23 1.91197 -0.00015 0.00000 -0.00122 -0.00122 1.91076 A24 1.85568 0.00008 0.00000 0.00130 0.00130 1.85698 A25 1.94375 0.00031 0.00000 -0.00956 -0.01032 1.93343 A26 1.91716 -0.00021 0.00000 0.00675 0.00722 1.92437 A27 1.91268 0.00001 0.00000 -0.00309 -0.00314 1.90955 A28 1.92216 -0.00001 0.00000 0.00707 0.00710 1.92926 A29 1.90992 -0.00016 0.00000 -0.00154 -0.00116 1.90875 A30 1.85612 0.00004 0.00000 0.00081 0.00069 1.85681 A31 1.84003 0.00038 0.00000 0.00133 0.00028 1.84031 A32 1.96936 -0.00013 0.00000 0.00660 0.00698 1.97634 A33 1.94035 -0.00013 0.00000 -0.01234 -0.01213 1.92822 A34 1.92013 -0.00012 0.00000 0.00506 0.00511 1.92525 A35 1.93505 -0.00008 0.00000 -0.00207 -0.00159 1.93345 A36 1.86033 0.00006 0.00000 0.00142 0.00129 1.86162 A37 2.34478 -0.00070 0.00000 -0.02511 -0.02490 2.31988 A38 1.86372 0.00120 0.00000 0.01106 0.01104 1.87477 A39 2.01662 -0.00052 0.00000 0.00632 0.00578 2.02240 A40 1.94330 0.00011 0.00000 0.01008 0.00917 1.95247 A41 2.11292 0.00005 0.00000 0.00146 0.00160 2.11452 A42 2.04631 -0.00002 0.00000 -0.00185 -0.00150 2.04482 A43 1.84662 0.00021 0.00000 0.01011 0.00830 1.85492 A44 1.97967 -0.00018 0.00000 0.00228 0.00278 1.98245 A45 1.94276 0.00003 0.00000 -0.01259 -0.01211 1.93066 A46 1.90445 0.00006 0.00000 0.00605 0.00628 1.91073 A47 1.93384 -0.00015 0.00000 -0.00643 -0.00564 1.92820 A48 1.85745 0.00003 0.00000 0.00051 0.00027 1.85772 A49 2.02495 -0.00045 0.00000 -0.02704 -0.02923 1.99572 A50 1.88358 0.00009 0.00000 0.00355 0.00377 1.88735 A51 1.89907 0.00021 0.00000 0.01086 0.01189 1.91096 A52 1.89275 0.00017 0.00000 -0.00022 0.00024 1.89299 A53 1.89265 0.00007 0.00000 0.01565 0.01645 1.90910 A54 1.86463 -0.00007 0.00000 -0.00130 -0.00167 1.86296 A55 2.01273 -0.00002 0.00000 -0.02492 -0.02659 1.98614 A56 1.88976 -0.00003 0.00000 0.00354 0.00365 1.89341 A57 1.90288 0.00004 0.00000 0.00808 0.00891 1.91179 A58 1.89440 0.00000 0.00000 0.00084 0.00115 1.89555 A59 1.89705 -0.00001 0.00000 0.01277 0.01339 1.91044 A60 1.86128 0.00001 0.00000 0.00136 0.00106 1.86234 D1 0.03808 -0.00013 0.00000 -0.07745 -0.07708 -0.03900 D2 -2.89911 -0.00012 0.00000 -0.08316 -0.08295 -2.98206 D3 2.17880 -0.00016 0.00000 -0.09106 -0.09088 2.08792 D4 -0.75839 -0.00014 0.00000 -0.09677 -0.09675 -0.85513 D5 -2.09280 -0.00022 0.00000 -0.09049 -0.09016 -2.18296 D6 1.25319 -0.00021 0.00000 -0.09621 -0.09602 1.15717 D7 0.68031 -0.00007 0.00000 0.07399 0.07433 0.75464 D8 2.81458 -0.00002 0.00000 0.08117 0.08132 2.89590 D9 -1.43546 -0.00009 0.00000 0.08425 0.08450 -1.35096 D10 -1.45868 -0.00006 0.00000 0.08657 0.08685 -1.37183 D11 0.67559 -0.00001 0.00000 0.09376 0.09384 0.76943 D12 2.70874 -0.00007 0.00000 0.09684 0.09702 2.80576 D13 2.80685 -0.00002 0.00000 0.08562 0.08577 2.89262 D14 -1.34207 0.00003 0.00000 0.09280 0.09276 -1.24930 D15 0.69108 -0.00003 0.00000 0.09588 0.09595 0.78703 D16 -0.39351 0.00012 0.00000 0.02323 0.02323 -0.37028 D17 2.62057 0.00013 0.00000 -0.00239 -0.00235 2.61822 D18 2.52757 -0.00002 0.00000 0.02704 0.02718 2.55475 D19 -0.74154 -0.00001 0.00000 0.00141 0.00160 -0.73994 D20 -0.02228 0.00006 0.00000 0.03054 0.03028 0.00801 D21 2.10233 0.00005 0.00000 0.02726 0.02703 2.12936 D22 -2.15822 0.00005 0.00000 0.02661 0.02647 -2.13175 D23 -3.01071 0.00000 0.00000 0.06325 0.06331 -2.94740 D24 -0.88611 -0.00001 0.00000 0.05997 0.06006 -0.82605 D25 1.13652 -0.00002 0.00000 0.05932 0.05950 1.19602 D26 -3.13792 -0.00005 0.00000 0.02737 0.02740 -3.11052 D27 -0.38716 -0.00011 0.00000 0.00626 0.00610 -0.38106 D28 -0.13059 -0.00003 0.00000 0.00091 0.00108 -0.12951 D29 2.62017 -0.00008 0.00000 -0.02020 -0.02023 2.59994 D30 0.74211 -0.00008 0.00000 -0.02424 -0.02430 0.71781 D31 2.87660 -0.00009 0.00000 -0.02245 -0.02238 2.85422 D32 -1.37100 -0.00015 0.00000 -0.02171 -0.02164 -1.39264 D33 -1.37621 -0.00004 0.00000 -0.01783 -0.01788 -1.39409 D34 0.75828 -0.00004 0.00000 -0.01604 -0.01596 0.74232 D35 2.79387 -0.00010 0.00000 -0.01530 -0.01522 2.77864 D36 2.87377 -0.00003 0.00000 -0.01859 -0.01872 2.85505 D37 -1.27492 -0.00004 0.00000 -0.01680 -0.01680 -1.29173 D38 0.76066 -0.00010 0.00000 -0.01606 -0.01607 0.74460 D39 -1.08972 -0.00027 0.00000 -0.03112 -0.03070 -1.12042 D40 3.06208 -0.00020 0.00000 -0.03810 -0.03773 3.02435 D41 1.02766 -0.00016 0.00000 -0.04226 -0.04201 0.98565 D42 3.06141 -0.00013 0.00000 -0.03180 -0.03164 3.02977 D43 0.93003 -0.00007 0.00000 -0.03878 -0.03868 0.89135 D44 -1.10439 -0.00002 0.00000 -0.04294 -0.04295 -1.14734 D45 1.02454 -0.00010 0.00000 -0.03364 -0.03348 0.99106 D46 -1.10684 -0.00004 0.00000 -0.04062 -0.04052 -1.14736 D47 -3.14126 0.00001 0.00000 -0.04478 -0.04480 3.09713 D48 2.08126 0.00007 0.00000 0.00959 0.00992 2.09117 D49 -0.64419 -0.00014 0.00000 0.03209 0.03250 -0.61169 D50 -2.10585 0.00010 0.00000 0.02035 0.02035 -2.08550 D51 1.45189 -0.00011 0.00000 0.04286 0.04293 1.49482 D52 -0.01684 0.00000 0.00000 0.01799 0.01819 0.00135 D53 -2.74228 -0.00021 0.00000 0.04049 0.04077 -2.70151 D54 -0.40149 -0.00002 0.00000 -0.07002 -0.06980 -0.47129 D55 1.72403 -0.00005 0.00000 -0.08323 -0.08338 1.64065 D56 -2.54060 -0.00003 0.00000 -0.07540 -0.07530 -2.61591 D57 -2.52971 -0.00003 0.00000 -0.08153 -0.08122 -2.61092 D58 -0.40418 -0.00006 0.00000 -0.09474 -0.09480 -0.49898 D59 1.61437 -0.00004 0.00000 -0.08691 -0.08672 1.52765 D60 1.70009 0.00001 0.00000 -0.08516 -0.08502 1.61507 D61 -2.45758 -0.00001 0.00000 -0.09837 -0.09860 -2.55618 D62 -0.43903 0.00000 0.00000 -0.09054 -0.09052 -0.52955 D63 -1.45755 0.00017 0.00000 -0.01708 -0.01697 -1.47452 D64 2.31216 -0.00003 0.00000 -0.03149 -0.03112 2.28104 D65 1.37730 -0.00001 0.00000 -0.04203 -0.04233 1.33498 D66 -1.13617 -0.00021 0.00000 -0.05645 -0.05648 -1.19265 D67 -0.78489 -0.00017 0.00000 0.07115 0.07174 -0.71315 D68 1.30211 -0.00007 0.00000 0.08655 0.08667 1.38878 D69 -2.88691 -0.00014 0.00000 0.07968 0.08021 -2.80670 D70 1.75483 0.00005 0.00000 0.08604 0.08629 1.84112 D71 -2.44135 0.00016 0.00000 0.10144 0.10121 -2.34014 D72 -0.34719 0.00009 0.00000 0.09457 0.09476 -0.25243 D73 -0.23109 -0.00021 0.00000 -0.10696 -0.10681 -0.33790 D74 1.89588 -0.00023 0.00000 -0.12299 -0.12321 1.77267 D75 -2.37012 -0.00015 0.00000 -0.11697 -0.11684 -2.48696 D76 -2.36690 -0.00015 0.00000 -0.11900 -0.11868 -2.48558 D77 -0.23992 -0.00017 0.00000 -0.13504 -0.13508 -0.37500 D78 1.77726 -0.00009 0.00000 -0.12901 -0.12872 1.64854 D79 1.87673 -0.00014 0.00000 -0.11953 -0.11949 1.75724 D80 -2.27948 -0.00015 0.00000 -0.13556 -0.13589 -2.41537 D81 -0.26229 -0.00008 0.00000 -0.12954 -0.12952 -0.39182 D82 0.87083 -0.00002 0.00000 0.11378 0.11319 0.98403 D83 -1.25219 0.00002 0.00000 0.12562 0.12547 -1.12672 D84 3.01305 0.00001 0.00000 0.11674 0.11633 3.12938 D85 -1.25127 0.00003 0.00000 0.12800 0.12785 -1.12343 D86 2.90889 0.00008 0.00000 0.13984 0.14013 3.04901 D87 0.89095 0.00007 0.00000 0.13096 0.13098 1.02193 D88 3.01324 -0.00001 0.00000 0.12135 0.12086 3.13410 D89 0.89021 0.00003 0.00000 0.13319 0.13314 1.02335 D90 -1.12773 0.00003 0.00000 0.12431 0.12400 -1.00373 Item Value Threshold Converged? Maximum Force 0.004786 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.290145 0.001800 NO RMS Displacement 0.061914 0.001200 NO Predicted change in Energy=-2.047156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099451 -0.032982 0.334580 2 6 0 -1.205721 0.694918 1.032891 3 6 0 -1.656913 1.947035 0.521508 4 6 0 -0.854629 2.826301 -0.375172 5 6 0 0.515500 2.201696 -0.684484 6 6 0 0.383083 0.690785 -0.935066 7 1 0 0.755042 -0.159410 1.033204 8 1 0 -1.473035 0.307279 2.011213 9 1 0 -1.417163 2.995027 -1.317182 10 1 0 0.969472 2.698635 -1.559604 11 1 0 1.345065 0.268623 -1.273357 12 1 0 -0.435225 -1.059666 0.082239 13 1 0 -0.340499 0.516581 -1.755616 14 1 0 1.202933 2.376026 0.165304 15 1 0 -0.727199 3.825392 0.085959 16 6 0 -4.030693 3.095472 0.573777 17 6 0 -3.006478 2.058958 0.850152 18 6 0 -3.502159 0.737354 1.079657 19 6 0 -3.909280 0.064780 -0.195618 20 6 0 -4.637559 1.153321 -1.052633 21 6 0 -5.146965 2.369906 -0.240628 22 1 0 -4.454456 3.544103 1.489248 23 1 0 -4.072846 0.500380 1.966393 24 1 0 -3.059921 -0.347383 -0.768465 25 1 0 -3.929728 1.516823 -1.821489 26 1 0 -5.925818 2.022806 0.464052 27 1 0 -3.593509 3.924621 -0.012514 28 1 0 -5.633000 3.088536 -0.921441 29 1 0 -5.482432 0.693083 -1.591046 30 1 0 -4.587288 -0.781873 0.010603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497101 0.000000 3 C 2.526084 1.425793 0.000000 4 C 3.041306 2.578508 1.490236 0.000000 5 C 2.531886 2.860483 2.497729 1.537225 0.000000 6 C 1.539052 2.529263 2.803811 2.530976 1.537263 7 H 1.110953 2.138800 3.242911 3.672742 2.929617 8 H 2.193993 1.085741 2.223023 3.524589 3.848359 9 H 3.692360 3.295156 2.129917 1.110088 2.182858 10 H 3.491742 3.932859 3.434215 2.178652 1.104026 11 H 2.182442 3.465114 3.879495 3.491004 2.184427 12 H 1.109279 2.139151 3.275016 3.935208 3.482560 13 H 2.174637 2.925096 2.994067 2.739482 2.172481 14 H 2.743752 3.062751 2.913698 2.174494 1.106839 15 H 3.917005 3.305379 2.140629 1.107728 2.185010 16 C 5.029821 3.735493 2.637512 3.325708 4.801034 17 C 3.618403 2.266435 1.393506 2.592429 3.844452 18 C 3.567489 2.297306 2.275915 3.672825 4.625806 19 C 3.847787 3.035711 3.021640 4.121787 4.938024 20 C 4.891431 4.041912 3.462968 4.191464 5.271494 21 C 5.619798 4.467755 3.597239 4.318628 5.682325 22 H 5.752813 4.345157 3.363538 4.117044 5.588168 23 H 4.328413 3.021535 3.165001 4.609745 5.565478 24 H 3.174892 2.787353 2.982753 3.884619 4.391867 25 H 4.660639 4.030289 3.292477 3.641812 4.639169 26 H 6.179772 4.936212 4.269964 5.202582 6.545359 27 H 5.290703 4.150348 2.818941 2.973095 4.505993 28 H 6.476236 5.399039 4.381141 4.816638 6.216646 29 H 5.762959 5.017500 4.546413 5.238848 6.250837 30 H 4.561412 3.828966 4.036714 5.205813 5.951746 6 7 8 9 10 6 C 0.000000 7 H 2.176068 0.000000 8 H 3.503257 2.477625 0.000000 9 H 2.948971 4.493691 4.278472 0.000000 10 H 2.182971 3.864849 4.943193 2.417157 0.000000 11 H 1.103662 2.419000 4.327999 3.881380 2.475473 12 H 2.183716 1.769613 2.581962 4.400354 4.335164 13 H 1.107800 3.071594 3.938965 2.737540 2.552607 14 H 2.173247 2.717037 3.853297 3.073407 1.770279 15 H 3.478646 4.355796 4.079214 1.770412 2.618425 16 C 5.247908 5.805909 4.047451 3.227437 5.450729 17 C 4.067927 4.370778 2.601517 2.845959 4.693005 18 C 4.376801 4.350874 2.273787 3.897324 5.550478 19 C 4.400346 4.828681 3.296089 4.006856 5.709630 20 C 5.043273 5.929091 4.485215 3.719249 5.838134 21 C 5.820921 6.546279 4.777340 3.932068 6.265665 22 H 6.117230 6.408030 4.431517 4.171651 6.279276 23 H 5.320716 4.961317 2.607358 4.904873 6.533755 24 H 3.599976 4.223184 3.267017 3.764498 5.112742 25 H 4.479779 5.736383 4.710408 2.958444 5.046526 26 H 6.598034 7.051234 5.016376 4.944287 7.217822 27 H 5.207887 6.056627 4.655861 2.702366 4.971653 28 H 6.476315 7.428114 5.800100 4.235402 6.644691 29 H 5.902082 6.820521 5.403737 4.679781 6.756500 30 H 5.269497 5.474821 3.858402 5.106631 6.742186 11 12 13 14 15 11 H 0.000000 12 H 2.602196 0.000000 13 H 1.770645 2.423064 0.000000 14 H 2.555600 3.807156 3.087013 0.000000 15 H 4.335046 4.893776 3.806463 2.415030 0.000000 16 C 6.348366 5.516717 5.068952 5.298612 3.418160 17 C 5.162414 4.114225 4.034402 4.276528 2.983185 18 C 5.408508 3.691911 4.252483 5.065489 4.268936 19 C 5.367607 3.662054 3.920958 5.621996 4.934280 20 C 6.051710 4.883119 4.400494 6.090133 4.871064 21 C 6.901331 5.836668 5.369554 6.362863 4.664700 22 H 7.210769 6.271250 6.051418 5.926490 3.992591 23 H 6.316917 4.383613 5.271055 5.881820 5.077901 24 H 4.476414 2.849574 3.019297 5.144007 4.856303 25 H 5.448109 4.740677 3.726578 5.570438 4.384522 26 H 7.678639 6.308251 6.196082 7.143746 5.515243 27 H 6.272604 5.901428 5.023466 5.043374 2.869717 28 H 7.534530 6.725460 5.943178 6.958352 5.062084 29 H 6.848051 5.598777 5.147592 7.114152 5.935987 30 H 6.159944 4.161962 4.779198 6.597190 6.011061 16 17 18 19 20 16 C 0.000000 17 C 1.483159 0.000000 18 C 2.469005 1.430038 0.000000 19 C 3.129186 2.425992 1.498143 0.000000 20 C 2.604889 2.664807 2.451290 1.565179 0.000000 21 C 1.560694 2.422431 2.667164 2.616772 1.548846 22 H 1.104052 2.170423 2.992068 3.904059 3.494356 23 H 2.945447 2.193695 1.080805 2.211514 3.140024 24 H 3.820637 2.900562 2.188101 1.104284 2.195861 25 H 2.870475 2.878188 3.034310 2.179978 1.106480 26 H 2.180402 2.944983 2.811669 2.887120 2.171624 27 H 1.105601 2.137638 3.370438 3.877062 3.138788 28 H 2.191601 3.331245 3.751392 3.555437 2.180177 29 H 3.544782 3.735694 3.325071 2.194719 1.102505 30 H 3.957369 3.357697 2.151380 1.104103 2.208613 21 22 23 24 25 21 C 0.000000 22 H 2.202448 0.000000 23 H 3.085417 3.104439 0.000000 24 H 3.466702 4.710165 3.037132 0.000000 25 H 2.169916 3.917420 3.924499 2.310993 0.000000 26 H 1.106194 2.351654 2.829897 3.917941 3.076377 27 H 2.209615 1.772374 3.983875 4.371064 3.030334 28 H 1.102799 2.721751 4.179979 4.295309 2.486263 29 H 2.178968 4.321256 3.831376 2.761841 1.772721 30 H 3.210929 4.573631 2.394565 1.768779 3.012134 26 27 28 29 30 26 H 0.000000 27 H 3.046913 0.000000 28 H 1.772319 2.384263 0.000000 29 H 2.487606 4.062343 2.491834 0.000000 30 H 3.140622 4.810324 4.116101 2.354157 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309198 -1.279477 -0.300629 2 6 0 -1.085355 -0.767618 -0.994545 3 6 0 -0.516336 0.476092 -0.591697 4 6 0 -1.256460 1.538671 0.145830 5 6 0 -2.707241 1.113528 0.424305 6 6 0 -2.772372 -0.363323 0.846023 7 1 0 -3.131587 -1.388404 -1.039566 8 1 0 -0.811529 -1.293906 -1.903871 9 1 0 -0.732163 1.750663 1.101063 10 1 0 -3.147018 1.756857 1.206353 11 1 0 -3.795892 -0.631609 1.159871 12 1 0 -2.114518 -2.301360 0.084540 13 1 0 -2.122894 -0.522065 1.729313 14 1 0 -3.319213 1.264905 -0.485457 15 1 0 -1.236108 2.485491 -0.428783 16 6 0 1.977669 1.334176 -0.601788 17 6 0 0.853366 0.395430 -0.835151 18 6 0 1.198371 -0.991486 -0.884582 19 6 0 1.448285 -1.553382 0.481524 20 6 0 2.252552 -0.462401 1.264277 21 6 0 2.950223 0.586144 0.362760 22 1 0 2.503777 1.622641 -1.528572 23 1 0 1.785818 -1.392870 -1.698178 24 1 0 0.524253 -1.797361 1.034771 25 1 0 1.551137 0.065709 1.937639 26 1 0 3.720355 0.073613 -0.243766 27 1 0 1.610995 2.269911 -0.141023 28 1 0 3.479836 1.319135 0.993950 29 1 0 3.003801 -0.949866 1.907332 30 1 0 2.029917 -2.489603 0.416422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7330030 0.6681685 0.5973443 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 416.6979005940 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007009 -0.000151 0.000629 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.909794625749E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-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 -0.000341350 -0.000343090 0.000587689 2 6 -0.006925083 0.012351537 -0.007332020 3 6 -0.002179489 -0.015210964 0.008640313 4 6 0.000432243 -0.000211593 0.000793680 5 6 0.000797778 -0.000589990 -0.000343740 6 6 -0.001590654 0.000580324 0.000105010 7 1 -0.000218506 -0.000279758 0.000163896 8 1 0.000960026 0.002518333 -0.000207914 9 1 0.000177302 0.000244554 -0.000148630 10 1 0.000060744 -0.000079957 -0.000199823 11 1 0.000202785 0.000095350 0.000354830 12 1 0.000083448 -0.000004581 -0.000337004 13 1 0.000370481 -0.000073571 -0.000107427 14 1 0.000344504 0.000154047 -0.000036687 15 1 0.000132117 0.000127098 0.000198818 16 6 -0.000449207 0.001147361 0.000146798 17 6 0.006261774 0.006406428 -0.003717226 18 6 0.002302422 -0.006777004 0.001301080 19 6 -0.000173471 -0.000315494 -0.000521896 20 6 0.000772484 -0.000110019 0.000282935 21 6 -0.000168678 0.000045931 0.000005207 22 1 -0.000066795 -0.000242894 0.000137656 23 1 -0.000002053 -0.000034334 -0.000084483 24 1 -0.000148784 0.000268770 0.000070959 25 1 -0.000156422 -0.000162986 -0.000024099 26 1 -0.000294644 0.000296695 -0.000105514 27 1 -0.000517694 0.000407759 0.000228922 28 1 0.000267352 0.000010942 -0.000181155 29 1 -0.000119590 -0.000116558 0.000417121 30 1 0.000186960 -0.000102334 -0.000087296 ------------------------------------------------------------------- Cartesian Forces: Max 0.015210964 RMS 0.002847404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016632504 RMS 0.001741954 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 20 21 24 25 26 27 28 29 30 31 32 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 --- -0.08450 -0.00085 0.00108 0.00160 0.00292 Eigenvalues --- 0.00755 0.01022 0.01469 0.01924 0.02276 Eigenvalues --- 0.02583 0.02923 0.03046 0.03057 0.03085 Eigenvalues --- 0.03149 0.03178 0.03308 0.03332 0.03382 Eigenvalues --- 0.03419 0.03868 0.04047 0.04113 0.04543 Eigenvalues --- 0.04691 0.05822 0.05907 0.06511 0.06666 Eigenvalues --- 0.06801 0.06839 0.06875 0.07251 0.07384 Eigenvalues --- 0.07400 0.07478 0.07625 0.08436 0.08817 Eigenvalues --- 0.08984 0.09503 0.09581 0.09709 0.10112 Eigenvalues --- 0.11309 0.12886 0.14263 0.14507 0.15735 Eigenvalues --- 0.16478 0.16783 0.23495 0.24180 0.24495 Eigenvalues --- 0.24550 0.25060 0.25252 0.25402 0.25407 Eigenvalues --- 0.25432 0.25432 0.25455 0.25473 0.25610 Eigenvalues --- 0.26122 0.26950 0.27008 0.27082 0.27453 Eigenvalues --- 0.27500 0.31520 0.31834 0.34594 0.34662 Eigenvalues --- 0.34789 0.35077 0.38042 0.38927 0.41211 Eigenvalues --- 0.42959 0.47556 0.49064 0.76740 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 0.34909 0.30134 0.26303 0.24113 -0.21771 D23 D65 D64 D25 D18 1 -0.20123 0.19747 0.18171 -0.17255 0.16894 RFO step: Lambda0=6.543937939D-04 Lambda=-1.68121865D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07360534 RMS(Int)= 0.00330957 Iteration 2 RMS(Cart)= 0.00426625 RMS(Int)= 0.00057015 Iteration 3 RMS(Cart)= 0.00001012 RMS(Int)= 0.00057009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82911 -0.00046 0.00000 0.00200 0.00203 2.83114 R2 2.90839 -0.00071 0.00000 0.00244 0.00240 2.91079 R3 2.09940 -0.00003 0.00000 -0.00207 -0.00207 2.09732 R4 2.09623 0.00006 0.00000 0.00151 0.00151 2.09775 R5 2.69436 -0.01663 0.00000 -0.02095 -0.02089 2.67347 R6 2.05175 -0.00132 0.00000 -0.00104 -0.00104 2.05071 R7 2.81614 0.00082 0.00000 0.00238 0.00241 2.81854 R8 2.63334 -0.00790 0.00000 -0.00151 -0.00151 2.63184 R9 2.90493 0.00019 0.00000 0.00076 0.00071 2.90564 R10 2.09776 0.00007 0.00000 -0.00114 -0.00114 2.09662 R11 2.09330 0.00021 0.00000 -0.00046 -0.00046 2.09285 R12 2.90501 -0.00062 0.00000 -0.00021 -0.00023 2.90477 R13 2.08631 0.00015 0.00000 -0.00143 -0.00143 2.08487 R14 2.09162 0.00021 0.00000 0.00064 0.00064 2.09226 R15 2.08562 0.00003 0.00000 -0.00089 -0.00089 2.08473 R16 2.09344 -0.00015 0.00000 0.00041 0.00041 2.09385 R17 2.80276 0.00084 0.00000 -0.00549 -0.00595 2.79681 R18 2.94928 0.00064 0.00000 0.00659 0.00596 2.95524 R19 2.08636 0.00004 0.00000 0.00341 0.00341 2.08977 R20 2.08928 -0.00002 0.00000 -0.00446 -0.00446 2.08483 R21 2.70238 0.00469 0.00000 0.00202 0.00243 2.70481 R22 2.83108 -0.00041 0.00000 -0.00287 -0.00253 2.82855 R23 2.04243 -0.00006 0.00000 -0.00086 -0.00086 2.04157 R24 2.95776 0.00033 0.00000 -0.00301 -0.00276 2.95501 R25 2.08679 -0.00025 0.00000 0.00048 0.00048 2.08727 R26 2.08645 -0.00005 0.00000 0.00112 0.00112 2.08757 R27 2.92690 0.00106 0.00000 0.00234 0.00246 2.92935 R28 2.09094 -0.00014 0.00000 0.00104 0.00104 2.09198 R29 2.08343 -0.00006 0.00000 0.00124 0.00124 2.08468 R30 2.09040 0.00005 0.00000 -0.00250 -0.00250 2.08791 R31 2.08399 0.00000 0.00000 0.00233 0.00233 2.08631 A1 1.96907 -0.00126 0.00000 -0.00451 -0.00497 1.96410 A2 1.90749 0.00047 0.00000 0.00521 0.00538 1.91287 A3 1.90968 0.00037 0.00000 -0.00284 -0.00277 1.90691 A4 1.90831 0.00031 0.00000 0.00643 0.00653 1.91484 A5 1.92037 0.00039 0.00000 -0.00388 -0.00376 1.91661 A6 1.84475 -0.00021 0.00000 -0.00002 -0.00007 1.84469 A7 2.08693 0.00248 0.00000 0.00434 0.00399 2.09093 A8 2.01378 0.00005 0.00000 0.00115 0.00128 2.01506 A9 2.16374 -0.00256 0.00000 -0.00781 -0.00766 2.15608 A10 2.16953 0.00154 0.00000 -0.00180 -0.00226 2.16726 A11 1.86755 -0.00548 0.00000 0.00348 0.00342 1.87097 A12 2.23433 0.00393 0.00000 0.00354 0.00348 2.23780 A13 1.94033 -0.00088 0.00000 -0.01073 -0.01112 1.92920 A14 1.90442 0.00062 0.00000 0.00386 0.00397 1.90839 A15 1.92155 0.00012 0.00000 0.00020 0.00033 1.92188 A16 1.92056 -0.00015 0.00000 0.00431 0.00445 1.92501 A17 1.92591 0.00046 0.00000 0.00216 0.00222 1.92813 A18 1.84883 -0.00012 0.00000 0.00088 0.00082 1.84964 A19 1.93412 -0.00151 0.00000 -0.01158 -0.01181 1.92231 A20 1.92102 0.00094 0.00000 0.00774 0.00791 1.92892 A21 1.91249 0.00011 0.00000 -0.00239 -0.00244 1.91005 A22 1.92688 0.00021 0.00000 0.00524 0.00535 1.93223 A23 1.91076 0.00062 0.00000 0.00086 0.00085 1.91161 A24 1.85698 -0.00030 0.00000 0.00061 0.00058 1.85756 A25 1.93343 -0.00092 0.00000 -0.00185 -0.00224 1.93119 A26 1.92437 0.00055 0.00000 0.00395 0.00415 1.92852 A27 1.90955 0.00003 0.00000 -0.00327 -0.00325 1.90630 A28 1.92926 -0.00011 0.00000 0.00348 0.00356 1.93282 A29 1.90875 0.00062 0.00000 -0.00183 -0.00170 1.90706 A30 1.85681 -0.00013 0.00000 -0.00053 -0.00059 1.85623 A31 1.84031 -0.00147 0.00000 -0.00466 -0.00885 1.83146 A32 1.97634 0.00044 0.00000 -0.01887 -0.01812 1.95823 A33 1.92822 0.00069 0.00000 0.02435 0.02584 1.95406 A34 1.92525 0.00052 0.00000 -0.00941 -0.00847 1.91678 A35 1.93345 0.00015 0.00000 0.00869 0.00974 1.94319 A36 1.86162 -0.00029 0.00000 0.00039 -0.00004 1.86158 A37 2.31988 0.00530 0.00000 0.01627 0.01715 2.33703 A38 1.87477 -0.00719 0.00000 -0.00757 -0.00627 1.86850 A39 2.02240 0.00210 0.00000 -0.00548 -0.00781 2.01459 A40 1.95247 -0.00114 0.00000 -0.00297 -0.00385 1.94862 A41 2.11452 0.00042 0.00000 -0.00029 0.00009 2.11461 A42 2.04482 0.00019 0.00000 0.00320 0.00325 2.04807 A43 1.85492 -0.00041 0.00000 0.00510 0.00374 1.85866 A44 1.98245 0.00059 0.00000 0.00377 0.00412 1.98657 A45 1.93066 -0.00033 0.00000 -0.00499 -0.00454 1.92612 A46 1.91073 -0.00030 0.00000 -0.00152 -0.00126 1.90947 A47 1.92820 0.00053 0.00000 -0.00028 0.00024 1.92844 A48 1.85772 -0.00006 0.00000 -0.00216 -0.00235 1.85537 A49 1.99572 0.00177 0.00000 0.02202 0.02098 2.01670 A50 1.88735 -0.00026 0.00000 -0.00431 -0.00450 1.88285 A51 1.91096 -0.00091 0.00000 -0.00658 -0.00578 1.90519 A52 1.89299 -0.00083 0.00000 -0.00640 -0.00605 1.88693 A53 1.90910 -0.00019 0.00000 -0.00621 -0.00596 1.90314 A54 1.86296 0.00034 0.00000 0.00021 0.00001 1.86297 A55 1.98614 -0.00005 0.00000 0.02131 0.01836 2.00450 A56 1.89341 0.00029 0.00000 -0.00039 -0.00021 1.89320 A57 1.91179 -0.00027 0.00000 -0.01084 -0.00938 1.90241 A58 1.89555 0.00000 0.00000 0.00507 0.00607 1.90162 A59 1.91044 0.00008 0.00000 -0.01754 -0.01686 1.89358 A60 1.86234 -0.00004 0.00000 0.00162 0.00121 1.86355 D1 -0.03900 0.00026 0.00000 0.05908 0.05912 0.02012 D2 -2.98206 0.00069 0.00000 0.07219 0.07224 -2.90981 D3 2.08792 0.00014 0.00000 0.06797 0.06795 2.15587 D4 -0.85513 0.00057 0.00000 0.08108 0.08107 -0.77406 D5 -2.18296 0.00036 0.00000 0.06926 0.06932 -2.11364 D6 1.15717 0.00079 0.00000 0.08237 0.08244 1.23961 D7 0.75464 0.00040 0.00000 -0.03143 -0.03140 0.72324 D8 2.89590 0.00001 0.00000 -0.02557 -0.02556 2.87034 D9 -1.35096 0.00019 0.00000 -0.02585 -0.02579 -1.37675 D10 -1.37183 0.00043 0.00000 -0.03963 -0.03958 -1.41140 D11 0.76943 0.00004 0.00000 -0.03376 -0.03374 0.73570 D12 2.80576 0.00022 0.00000 -0.03405 -0.03397 2.77180 D13 2.89262 0.00028 0.00000 -0.04109 -0.04110 2.85152 D14 -1.24930 -0.00011 0.00000 -0.03523 -0.03526 -1.28457 D15 0.78703 0.00007 0.00000 -0.03552 -0.03550 0.75153 D16 -0.37028 -0.00066 0.00000 -0.03424 -0.03422 -0.40450 D17 2.61822 -0.00043 0.00000 -0.00020 -0.00025 2.61797 D18 2.55475 -0.00074 0.00000 -0.04730 -0.04723 2.50752 D19 -0.73994 -0.00052 0.00000 -0.01326 -0.01326 -0.75319 D20 0.00801 0.00014 0.00000 -0.02247 -0.02254 -0.01453 D21 2.12936 -0.00021 0.00000 -0.02142 -0.02151 2.10784 D22 -2.13175 0.00007 0.00000 -0.01804 -0.01805 -2.14981 D23 -2.94740 0.00075 0.00000 -0.06371 -0.06372 -3.01112 D24 -0.82605 0.00041 0.00000 -0.06266 -0.06269 -0.88875 D25 1.19602 0.00069 0.00000 -0.05927 -0.05923 1.13679 D26 -3.11052 0.00026 0.00000 -0.01771 -0.01732 -3.12784 D27 -0.38106 0.00058 0.00000 -0.01100 -0.01143 -0.39249 D28 -0.12951 0.00017 0.00000 0.01738 0.01780 -0.11171 D29 2.59994 0.00049 0.00000 0.02408 0.02369 2.62363 D30 0.71781 0.00012 0.00000 0.04653 0.04648 0.76429 D31 2.85422 0.00000 0.00000 0.05064 0.05061 2.90484 D32 -1.39264 0.00025 0.00000 0.05447 0.05448 -1.33816 D33 -1.39409 0.00003 0.00000 0.04585 0.04584 -1.34824 D34 0.74232 -0.00009 0.00000 0.04995 0.04998 0.79230 D35 2.77864 0.00015 0.00000 0.05379 0.05385 2.83249 D36 2.85505 -0.00001 0.00000 0.04093 0.04084 2.89589 D37 -1.29173 -0.00013 0.00000 0.04503 0.04498 -1.24674 D38 0.74460 0.00012 0.00000 0.04887 0.04885 0.79344 D39 -1.12042 0.00064 0.00000 -0.02284 -0.02266 -1.14308 D40 3.02435 0.00065 0.00000 -0.02898 -0.02884 2.99550 D41 0.98565 0.00051 0.00000 -0.02927 -0.02919 0.95646 D42 3.02977 0.00034 0.00000 -0.02836 -0.02827 3.00151 D43 0.89135 0.00035 0.00000 -0.03451 -0.03445 0.85690 D44 -1.14734 0.00020 0.00000 -0.03479 -0.03480 -1.18214 D45 0.99106 0.00022 0.00000 -0.03268 -0.03262 0.95844 D46 -1.14736 0.00023 0.00000 -0.03882 -0.03881 -1.18617 D47 3.09713 0.00008 0.00000 -0.03911 -0.03915 3.05797 D48 2.09117 -0.00086 0.00000 -0.13019 -0.13023 1.96094 D49 -0.61169 0.00033 0.00000 -0.13753 -0.13738 -0.74907 D50 -2.08550 -0.00095 0.00000 -0.15574 -0.15625 -2.24175 D51 1.49482 0.00024 0.00000 -0.16307 -0.16340 1.33142 D52 0.00135 -0.00054 0.00000 -0.15076 -0.15055 -0.14920 D53 -2.70151 0.00065 0.00000 -0.15809 -0.15770 -2.85921 D54 -0.47129 0.00007 0.00000 0.14984 0.14941 -0.32189 D55 1.64065 0.00024 0.00000 0.16998 0.16936 1.81001 D56 -2.61591 0.00021 0.00000 0.16577 0.16559 -2.45032 D57 -2.61092 0.00015 0.00000 0.18078 0.18096 -2.42996 D58 -0.49898 0.00032 0.00000 0.20092 0.20092 -0.29807 D59 1.52765 0.00029 0.00000 0.19672 0.19715 1.72479 D60 1.61507 0.00009 0.00000 0.18079 0.18033 1.79540 D61 -2.55618 0.00027 0.00000 0.20093 0.20029 -2.35589 D62 -0.52955 0.00024 0.00000 0.19673 0.19652 -0.33303 D63 -1.47452 -0.00163 0.00000 0.02645 0.02557 -1.44895 D64 2.28104 -0.00080 0.00000 0.02549 0.02534 2.30639 D65 1.33498 -0.00002 0.00000 0.03788 0.03692 1.37190 D66 -1.19265 0.00080 0.00000 0.03691 0.03670 -1.15595 D67 -0.71315 0.00078 0.00000 0.05720 0.05774 -0.65541 D68 1.38878 0.00047 0.00000 0.06101 0.06120 1.44998 D69 -2.80670 0.00056 0.00000 0.05723 0.05772 -2.74898 D70 1.84112 0.00010 0.00000 0.05691 0.05687 1.89800 D71 -2.34014 -0.00020 0.00000 0.06072 0.06034 -2.27980 D72 -0.25243 -0.00011 0.00000 0.05693 0.05686 -0.19557 D73 -0.33790 0.00074 0.00000 -0.03050 -0.03044 -0.36834 D74 1.77267 0.00065 0.00000 -0.02742 -0.02771 1.74496 D75 -2.48696 0.00041 0.00000 -0.03308 -0.03322 -2.52018 D76 -2.48558 0.00045 0.00000 -0.03729 -0.03699 -2.52257 D77 -0.37500 0.00036 0.00000 -0.03421 -0.03426 -0.40927 D78 1.64854 0.00012 0.00000 -0.03987 -0.03977 1.60877 D79 1.75724 0.00040 0.00000 -0.03359 -0.03352 1.72373 D80 -2.41537 0.00030 0.00000 -0.03051 -0.03079 -2.44616 D81 -0.39182 0.00007 0.00000 -0.03617 -0.03630 -0.42812 D82 0.98403 0.00046 0.00000 -0.07451 -0.07553 0.90849 D83 -1.12672 0.00012 0.00000 -0.09164 -0.09212 -1.21884 D84 3.12938 0.00013 0.00000 -0.08680 -0.08768 3.04171 D85 -1.12343 0.00023 0.00000 -0.07883 -0.07917 -1.20260 D86 3.04901 -0.00011 0.00000 -0.09596 -0.09576 2.95326 D87 1.02193 -0.00010 0.00000 -0.09111 -0.09132 0.93061 D88 3.13410 0.00039 0.00000 -0.07216 -0.07268 3.06142 D89 1.02335 0.00006 0.00000 -0.08929 -0.08926 0.93409 D90 -1.00373 0.00006 0.00000 -0.08444 -0.08482 -1.08855 Item Value Threshold Converged? Maximum Force 0.016633 0.000450 NO RMS Force 0.001742 0.000300 NO Maximum Displacement 0.356326 0.001800 NO RMS Displacement 0.073567 0.001200 NO Predicted change in Energy=-8.164073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121861 -0.036607 0.296241 2 6 0 -1.204222 0.709718 1.014581 3 6 0 -1.671933 1.940664 0.497373 4 6 0 -0.883865 2.820236 -0.413616 5 6 0 0.500925 2.210611 -0.687348 6 6 0 0.371034 0.703683 -0.961384 7 1 0 0.730161 -0.211767 0.985557 8 1 0 -1.430428 0.355079 2.014931 9 1 0 -1.439241 2.956209 -1.364420 10 1 0 0.987241 2.720979 -1.536006 11 1 0 1.332169 0.284679 -1.304444 12 1 0 -0.494817 -1.044377 0.017711 13 1 0 -0.351438 0.542977 -1.785949 14 1 0 1.154765 2.371933 0.191463 15 1 0 -0.781852 3.831134 0.027071 16 6 0 -4.049903 3.087465 0.634427 17 6 0 -3.008608 2.062242 0.869060 18 6 0 -3.494323 0.740922 1.127677 19 6 0 -3.908203 0.048177 -0.132968 20 6 0 -4.574066 1.135097 -1.038758 21 6 0 -5.095238 2.393873 -0.299286 22 1 0 -4.539615 3.407956 1.572718 23 1 0 -4.054263 0.516673 2.023970 24 1 0 -3.071151 -0.422070 -0.679059 25 1 0 -3.824792 1.460413 -1.785936 26 1 0 -5.975666 2.115024 0.307208 27 1 0 -3.635545 3.996964 0.167237 28 1 0 -5.444440 3.122526 -1.051619 29 1 0 -5.405755 0.677859 -1.601071 30 1 0 -4.625938 -0.761148 0.091099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498172 0.000000 3 C 2.520471 1.414739 0.000000 4 C 3.040739 2.568397 1.491509 0.000000 5 C 2.530869 2.838445 2.489527 1.537600 0.000000 6 C 1.540323 2.527035 2.798536 2.520836 1.537140 7 H 1.109855 2.142852 3.262106 3.708882 2.952808 8 H 2.195373 1.085190 2.208027 3.503365 3.804659 9 H 3.667456 3.280488 2.133483 1.109486 2.185998 10 H 3.491635 3.918313 3.437256 2.184181 1.103268 11 H 2.186233 3.462920 3.874720 3.483307 2.186547 12 H 1.110080 2.138658 3.244402 3.908022 3.476142 13 H 2.173508 2.932238 2.985096 2.711583 2.171279 14 H 2.727969 3.000884 2.875725 2.173272 1.107177 15 H 3.932869 3.301032 2.141800 1.107487 2.186779 16 C 5.030280 3.727747 2.643611 3.345684 4.819336 17 C 3.614775 2.259714 1.392707 2.595062 3.842036 18 C 3.559402 2.293104 2.271073 3.676088 4.627776 19 C 3.811535 3.010983 2.996622 4.112140 4.942051 20 C 4.793458 3.969004 3.380978 4.104640 5.199591 21 C 5.567438 4.438764 3.543880 4.234444 5.612594 22 H 5.745516 4.326297 3.396014 4.201838 5.652307 23 H 4.330699 3.029664 3.167609 4.615155 5.565106 24 H 3.130192 2.763111 2.987359 3.920105 4.437432 25 H 4.504245 3.908174 3.174735 3.518725 4.525651 26 H 6.236719 5.024135 4.311460 5.190698 6.553206 27 H 5.350917 4.175561 2.862365 3.048577 4.586039 28 H 6.334564 5.298139 4.245938 4.614897 6.025915 29 H 5.659487 4.949296 4.465375 5.142695 6.170339 30 H 4.566591 3.837239 4.023803 5.204244 5.976793 6 7 8 9 10 6 C 0.000000 7 H 2.181192 0.000000 8 H 3.496461 2.459486 0.000000 9 H 2.917774 4.501641 4.264501 0.000000 10 H 2.186180 3.876257 4.904259 2.443888 0.000000 11 H 1.103193 2.419292 4.319160 3.849855 2.471468 12 H 2.182668 1.769332 2.612037 4.336694 4.334563 13 H 1.108016 3.069322 3.955530 2.680428 2.568701 14 H 2.174017 2.736125 3.751794 3.080750 1.770324 15 H 3.476656 4.421530 4.056500 1.770283 2.608705 16 C 5.270077 5.818698 4.029066 3.290619 5.497082 17 C 4.076541 4.377566 2.591925 2.872372 4.710105 18 C 4.393922 4.332907 2.279420 3.916811 5.576760 19 C 4.407702 4.778399 3.293483 4.008603 5.751327 20 C 4.964485 5.834956 4.451506 3.640004 5.804344 21 C 5.759795 6.509643 4.789897 3.849291 6.215547 22 H 6.152173 6.420101 4.379800 4.294551 6.378263 23 H 5.341401 4.949711 2.628822 4.926547 6.553561 24 H 3.632583 4.155135 3.248618 3.813872 5.204196 25 H 4.342520 5.587929 4.626157 2.847092 4.980678 26 H 6.624334 7.130374 5.164582 4.907248 7.228187 27 H 5.307745 6.119024 4.641103 2.872785 5.089138 28 H 6.299102 7.307072 5.759755 4.020836 6.462383 29 H 5.812156 6.718001 5.383575 4.580405 6.711852 30 H 5.312549 5.457991 3.893376 5.108064 6.802974 11 12 13 14 15 11 H 0.000000 12 H 2.617701 0.000000 13 H 1.770055 2.406957 0.000000 14 H 2.574071 3.797695 3.086080 0.000000 15 H 4.338128 4.883962 3.779455 2.430386 0.000000 16 C 6.370363 5.485535 5.100127 5.272265 3.406183 17 C 5.169738 4.085954 4.051888 4.229507 2.965867 18 C 5.423873 3.662835 4.290237 5.015050 4.256553 19 C 5.374922 3.587142 3.953196 5.580211 4.910240 20 C 5.973056 4.744102 4.328913 5.988548 4.773415 21 C 6.838903 5.752037 5.304680 6.269279 4.558237 22 H 7.246431 6.213027 6.085194 5.950393 4.085203 23 H 6.336072 4.373969 5.312918 5.825294 5.067735 24 H 4.503312 2.740484 3.090851 5.140295 4.881522 25 H 5.311160 4.540468 3.592475 5.434792 4.262252 26 H 7.704027 6.332877 6.203594 7.135997 5.477154 27 H 6.373781 5.941519 5.150760 5.058496 2.861942 28 H 7.351172 6.557844 5.756040 6.757082 4.837915 29 H 6.755900 5.450125 5.059495 7.008815 5.828762 30 H 6.208085 4.141469 4.847206 6.575926 5.989169 16 17 18 19 20 16 C 0.000000 17 C 1.480010 0.000000 18 C 2.461347 1.431324 0.000000 19 C 3.137873 2.422765 1.496803 0.000000 20 C 2.624126 2.636289 2.452480 1.563721 0.000000 21 C 1.563846 2.414339 2.707656 2.634199 1.550148 22 H 1.105858 2.156400 2.898925 3.820492 3.462208 23 H 2.922298 2.194537 1.080352 2.212059 3.167483 24 H 3.872989 2.927864 2.189959 1.104538 2.193834 25 H 2.925086 2.842069 3.019275 2.175700 1.107030 26 H 2.182035 3.020247 2.952692 2.956351 2.176319 27 H 1.103244 2.151454 3.397675 3.969557 3.244307 28 H 2.188313 3.278183 3.771515 3.557466 2.169699 29 H 3.555557 3.710037 3.332209 2.189632 1.103163 30 H 3.929230 3.345520 2.147384 1.104697 2.207943 21 22 23 24 25 21 C 0.000000 22 H 2.200336 0.000000 23 H 3.163072 2.966263 0.000000 24 H 3.488652 4.679315 3.025577 0.000000 25 H 2.166912 3.947715 3.931753 2.310172 0.000000 26 H 1.104873 2.309856 3.032126 3.980675 3.071811 27 H 2.217712 1.771905 3.966763 4.534603 3.206991 28 H 1.104030 2.790577 4.264072 4.281993 2.434153 29 H 2.176183 4.275110 3.872135 2.740497 1.773699 30 H 3.213534 4.425390 2.386551 1.767903 3.016692 26 27 28 29 30 26 H 0.000000 27 H 3.006236 0.000000 28 H 1.773040 2.349969 0.000000 29 H 2.455966 4.156563 2.505952 0.000000 30 H 3.184468 4.860690 4.130215 2.354208 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286708 -1.283343 -0.272885 2 6 0 -1.073585 -0.763534 -0.981864 3 6 0 -0.495276 0.463075 -0.578782 4 6 0 -1.230701 1.536585 0.150138 5 6 0 -2.695540 1.128150 0.377389 6 6 0 -2.771110 -0.335602 0.840550 7 1 0 -3.103824 -1.448652 -1.005533 8 1 0 -0.823704 -1.267901 -1.909663 9 1 0 -0.730244 1.730686 1.121131 10 1 0 -3.173258 1.795740 1.114483 11 1 0 -3.797934 -0.595228 1.149196 12 1 0 -2.060639 -2.282290 0.155220 13 1 0 -2.132905 -0.469006 1.736428 14 1 0 -3.261956 1.247376 -0.566432 15 1 0 -1.176888 2.486976 -0.415891 16 6 0 2.009294 1.305984 -0.651643 17 6 0 0.868781 0.383500 -0.848318 18 6 0 1.205284 -1.006578 -0.904338 19 6 0 1.442328 -1.572770 0.460820 20 6 0 2.172113 -0.460199 1.282297 21 6 0 2.894084 0.625208 0.443485 22 1 0 2.598670 1.444909 -1.576986 23 1 0 1.794347 -1.406801 -1.716734 24 1 0 0.517942 -1.870652 0.986921 25 1 0 1.418387 0.041723 1.919077 26 1 0 3.773585 0.172420 -0.048660 27 1 0 1.678351 2.309275 -0.333791 28 1 0 3.277030 1.400826 1.129526 29 1 0 2.900236 -0.932006 1.963621 30 1 0 2.069024 -2.480257 0.397000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7186613 0.6769439 0.6051463 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 417.3354791331 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005298 0.004680 0.001054 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907722550307E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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 -0.000489692 -0.000492241 0.000021698 2 6 -0.002833133 0.004927193 -0.003971235 3 6 -0.001524301 -0.004996478 0.006304411 4 6 0.000320447 -0.000351942 0.000380376 5 6 0.000455141 -0.000506357 -0.000314262 6 6 -0.001262748 0.000120095 0.000259820 7 1 -0.000054042 0.000000403 -0.000038941 8 1 0.000419779 0.000920086 -0.000094193 9 1 0.000229076 0.000250279 -0.000169100 10 1 -0.000297845 -0.000083791 -0.000342390 11 1 0.000259978 0.000055182 0.000680933 12 1 0.000158798 0.000130681 -0.000017192 13 1 0.000575487 -0.000165031 -0.000317145 14 1 0.000588365 0.000222833 -0.000277577 15 1 0.000048452 0.000076900 0.000185346 16 6 -0.000866301 0.000368029 -0.000004671 17 6 0.003704129 0.003726404 -0.001493891 18 6 0.001612637 -0.004056893 0.000822606 19 6 -0.000832637 -0.000422527 -0.000645994 20 6 0.000129305 -0.000089534 -0.000426156 21 6 -0.000101161 0.000519586 -0.000518846 22 1 0.000001153 0.000461526 -0.000189193 23 1 0.000278976 -0.000293703 0.000044143 24 1 -0.000194297 0.000339320 0.000143741 25 1 -0.000055155 -0.000196715 -0.000051893 26 1 0.000128159 -0.000317065 0.000084370 27 1 -0.000026870 -0.000217172 -0.000373826 28 1 -0.000338048 0.000073631 0.000275921 29 1 -0.000137948 0.000089040 0.000219376 30 1 0.000104295 -0.000091738 -0.000176236 ------------------------------------------------------------------- Cartesian Forces: Max 0.006304411 RMS 0.001394098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006697361 RMS 0.000845971 Search for a saddle point. Step number 36 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 24 25 26 35 36 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 0 Eigenvalues --- -0.08549 0.00072 0.00124 0.00188 0.00290 Eigenvalues --- 0.00747 0.01023 0.01472 0.01922 0.02287 Eigenvalues --- 0.02582 0.02924 0.03046 0.03057 0.03082 Eigenvalues --- 0.03148 0.03177 0.03307 0.03332 0.03382 Eigenvalues --- 0.03420 0.03874 0.04048 0.04122 0.04537 Eigenvalues --- 0.04690 0.05814 0.05904 0.06504 0.06663 Eigenvalues --- 0.06797 0.06838 0.06873 0.07259 0.07383 Eigenvalues --- 0.07400 0.07477 0.07630 0.08435 0.08816 Eigenvalues --- 0.08981 0.09502 0.09580 0.09711 0.10112 Eigenvalues --- 0.11341 0.12905 0.14336 0.14510 0.15700 Eigenvalues --- 0.16410 0.16744 0.23488 0.24180 0.24492 Eigenvalues --- 0.24551 0.25054 0.25252 0.25402 0.25407 Eigenvalues --- 0.25432 0.25432 0.25454 0.25472 0.25602 Eigenvalues --- 0.26121 0.26921 0.27006 0.27076 0.27450 Eigenvalues --- 0.27495 0.31506 0.31823 0.34593 0.34678 Eigenvalues --- 0.34795 0.35074 0.38080 0.38976 0.41146 Eigenvalues --- 0.43001 0.47555 0.49134 0.76752 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35144 -0.30052 -0.26500 -0.23871 0.22069 D23 D65 D64 D25 D17 1 0.19783 -0.19470 -0.18661 0.17002 -0.16987 RFO step: Lambda0=2.356873916D-04 Lambda=-8.93504300D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03608977 RMS(Int)= 0.00062194 Iteration 2 RMS(Cart)= 0.00076715 RMS(Int)= 0.00013010 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00013010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83114 -0.00026 0.00000 -0.00391 -0.00381 2.82732 R2 2.91079 -0.00069 0.00000 -0.00368 -0.00362 2.90717 R3 2.09732 -0.00007 0.00000 0.00081 0.00081 2.09813 R4 2.09775 -0.00017 0.00000 -0.00119 -0.00119 2.09656 R5 2.67347 -0.00670 0.00000 -0.02459 -0.02456 2.64891 R6 2.05071 -0.00048 0.00000 0.00225 0.00225 2.05297 R7 2.81854 0.00076 0.00000 0.00536 0.00538 2.82392 R8 2.63184 -0.00389 0.00000 0.00218 0.00218 2.63401 R9 2.90564 0.00046 0.00000 0.00168 0.00166 2.90731 R10 2.09662 0.00006 0.00000 0.00058 0.00058 2.09721 R11 2.09285 0.00015 0.00000 0.00136 0.00136 2.09421 R12 2.90477 -0.00020 0.00000 -0.00210 -0.00228 2.90249 R13 2.08487 0.00009 0.00000 0.00260 0.00260 2.08747 R14 2.09226 0.00016 0.00000 0.00000 0.00000 2.09226 R15 2.08473 -0.00001 0.00000 0.00304 0.00304 2.08777 R16 2.09385 -0.00012 0.00000 -0.00223 -0.00223 2.09162 R17 2.79681 0.00114 0.00000 0.00399 0.00396 2.80077 R18 2.95524 0.00058 0.00000 -0.00038 -0.00041 2.95483 R19 2.08977 -0.00003 0.00000 -0.00104 -0.00104 2.08873 R20 2.08483 -0.00003 0.00000 0.00086 0.00086 2.08569 R21 2.70481 0.00336 0.00000 0.00723 0.00729 2.71210 R22 2.82855 0.00084 0.00000 0.00213 0.00211 2.83065 R23 2.04157 -0.00005 0.00000 -0.00089 -0.00089 2.04068 R24 2.95501 0.00048 0.00000 0.00213 0.00211 2.95712 R25 2.08727 -0.00036 0.00000 -0.00228 -0.00228 2.08500 R26 2.08757 -0.00004 0.00000 -0.00093 -0.00093 2.08664 R27 2.92935 0.00058 0.00000 -0.00019 -0.00014 2.92921 R28 2.09198 -0.00006 0.00000 -0.00113 -0.00113 2.09085 R29 2.08468 -0.00004 0.00000 -0.00020 -0.00020 2.08448 R30 2.08791 0.00002 0.00000 0.00135 0.00135 2.08926 R31 2.08631 -0.00003 0.00000 -0.00115 -0.00115 2.08517 A1 1.96410 -0.00053 0.00000 0.00241 0.00226 1.96636 A2 1.91287 0.00019 0.00000 -0.00252 -0.00264 1.91023 A3 1.90691 0.00022 0.00000 0.00181 0.00202 1.90893 A4 1.91484 0.00006 0.00000 -0.00111 -0.00096 1.91388 A5 1.91661 0.00018 0.00000 -0.00027 -0.00034 1.91627 A6 1.84469 -0.00008 0.00000 -0.00050 -0.00052 1.84417 A7 2.09093 0.00154 0.00000 0.01825 0.01803 2.10896 A8 2.01506 -0.00032 0.00000 -0.00591 -0.00582 2.00924 A9 2.15608 -0.00123 0.00000 -0.01014 -0.01010 2.14598 A10 2.16726 0.00007 0.00000 -0.00990 -0.01029 2.15697 A11 1.87097 -0.00258 0.00000 0.01847 0.01861 1.88958 A12 2.23780 0.00245 0.00000 -0.01018 -0.01001 2.22779 A13 1.92920 -0.00027 0.00000 0.01947 0.01904 1.94824 A14 1.90839 0.00028 0.00000 -0.00049 -0.00043 1.90796 A15 1.92188 0.00006 0.00000 -0.00658 -0.00634 1.91554 A16 1.92501 -0.00029 0.00000 -0.00836 -0.00827 1.91674 A17 1.92813 0.00026 0.00000 -0.00425 -0.00414 1.92399 A18 1.84964 -0.00004 0.00000 -0.00083 -0.00093 1.84871 A19 1.92231 -0.00045 0.00000 0.01554 0.01474 1.93705 A20 1.92892 0.00037 0.00000 -0.00984 -0.00963 1.91930 A21 1.91005 0.00002 0.00000 0.00420 0.00442 1.91447 A22 1.93223 0.00004 0.00000 -0.00826 -0.00789 1.92435 A23 1.91161 0.00016 0.00000 0.00017 0.00019 1.91180 A24 1.85756 -0.00013 0.00000 -0.00231 -0.00243 1.85513 A25 1.93119 -0.00035 0.00000 0.00921 0.00873 1.93992 A26 1.92852 0.00017 0.00000 -0.01109 -0.01101 1.91751 A27 1.90630 0.00002 0.00000 0.00747 0.00758 1.91388 A28 1.93282 -0.00014 0.00000 -0.01076 -0.01045 1.92236 A29 1.90706 0.00036 0.00000 0.00438 0.00423 1.91129 A30 1.85623 -0.00005 0.00000 0.00086 0.00084 1.85706 A31 1.83146 -0.00021 0.00000 0.00535 0.00502 1.83648 A32 1.95823 0.00014 0.00000 0.00629 0.00631 1.96454 A33 1.95406 0.00019 0.00000 -0.00626 -0.00609 1.94797 A34 1.91678 0.00002 0.00000 -0.00063 -0.00056 1.91622 A35 1.94319 -0.00010 0.00000 -0.00455 -0.00449 1.93870 A36 1.86158 -0.00004 0.00000 -0.00022 -0.00026 1.86132 A37 2.33703 0.00301 0.00000 0.00171 0.00177 2.33881 A38 1.86850 -0.00365 0.00000 -0.00131 -0.00119 1.86732 A39 2.01459 0.00068 0.00000 -0.00246 -0.00267 2.01192 A40 1.94862 -0.00060 0.00000 0.00144 0.00130 1.94993 A41 2.11461 0.00046 0.00000 0.00127 0.00134 2.11594 A42 2.04807 -0.00027 0.00000 -0.00331 -0.00329 2.04477 A43 1.85866 0.00022 0.00000 -0.00248 -0.00272 1.85594 A44 1.98657 0.00018 0.00000 0.00021 0.00024 1.98681 A45 1.92612 -0.00024 0.00000 0.00202 0.00211 1.92823 A46 1.90947 -0.00033 0.00000 -0.00189 -0.00183 1.90765 A47 1.92844 0.00013 0.00000 0.00064 0.00071 1.92915 A48 1.85537 0.00004 0.00000 0.00153 0.00149 1.85686 A49 2.01670 0.00075 0.00000 -0.00275 -0.00285 2.01385 A50 1.88285 -0.00017 0.00000 0.00046 0.00042 1.88327 A51 1.90519 -0.00030 0.00000 -0.00045 -0.00036 1.90483 A52 1.88693 -0.00032 0.00000 0.00316 0.00321 1.89014 A53 1.90314 -0.00013 0.00000 -0.00191 -0.00191 1.90122 A54 1.86297 0.00014 0.00000 0.00194 0.00193 1.86490 A55 2.00450 0.00015 0.00000 -0.00058 -0.00078 2.00372 A56 1.89320 0.00003 0.00000 -0.00210 -0.00213 1.89107 A57 1.90241 -0.00012 0.00000 0.00218 0.00229 1.90470 A58 1.90162 -0.00012 0.00000 -0.00493 -0.00483 1.89679 A59 1.89358 0.00005 0.00000 0.00607 0.00607 1.89965 A60 1.86355 0.00000 0.00000 -0.00068 -0.00069 1.86285 D1 0.02012 0.00008 0.00000 -0.03158 -0.03176 -0.01164 D2 -2.90981 0.00027 0.00000 -0.04102 -0.04109 -2.95091 D3 2.15587 -0.00008 0.00000 -0.03316 -0.03334 2.12254 D4 -0.77406 0.00011 0.00000 -0.04259 -0.04267 -0.81674 D5 -2.11364 0.00005 0.00000 -0.03415 -0.03430 -2.14794 D6 1.23961 0.00024 0.00000 -0.04358 -0.04363 1.19597 D7 0.72324 0.00017 0.00000 0.00008 -0.00024 0.72300 D8 2.87034 -0.00013 0.00000 -0.01494 -0.01514 2.85520 D9 -1.37675 -0.00008 0.00000 -0.01588 -0.01605 -1.39280 D10 -1.41140 0.00025 0.00000 0.00245 0.00228 -1.40912 D11 0.73570 -0.00005 0.00000 -0.01257 -0.01262 0.72308 D12 2.77180 0.00001 0.00000 -0.01351 -0.01353 2.75827 D13 2.85152 0.00022 0.00000 0.00384 0.00365 2.85517 D14 -1.28457 -0.00008 0.00000 -0.01118 -0.01125 -1.29582 D15 0.75153 -0.00003 0.00000 -0.01212 -0.01216 0.73937 D16 -0.40450 -0.00013 0.00000 0.02495 0.02506 -0.37944 D17 2.61797 -0.00041 0.00000 0.01121 0.01123 2.62920 D18 2.50752 -0.00018 0.00000 0.03613 0.03607 2.54359 D19 -0.75319 -0.00046 0.00000 0.02239 0.02224 -0.73095 D20 -0.01453 0.00001 0.00000 0.02101 0.02106 0.00653 D21 2.10784 -0.00033 0.00000 0.02279 0.02278 2.13062 D22 -2.14981 -0.00019 0.00000 0.01775 0.01782 -2.13198 D23 -3.01112 0.00074 0.00000 0.03577 0.03571 -2.97541 D24 -0.88875 0.00040 0.00000 0.03754 0.03743 -0.85132 D25 1.13679 0.00055 0.00000 0.03251 0.03247 1.16926 D26 -3.12784 0.00054 0.00000 0.00614 0.00624 -3.12159 D27 -0.39249 0.00040 0.00000 -0.00098 -0.00095 -0.39344 D28 -0.11171 0.00001 0.00000 -0.00817 -0.00820 -0.11992 D29 2.62363 -0.00013 0.00000 -0.01530 -0.01540 2.60823 D30 0.76429 -0.00015 0.00000 -0.05487 -0.05505 0.70924 D31 2.90484 -0.00016 0.00000 -0.06139 -0.06159 2.84325 D32 -1.33816 -0.00009 0.00000 -0.06745 -0.06755 -1.40571 D33 -1.34824 -0.00014 0.00000 -0.06153 -0.06153 -1.40977 D34 0.79230 -0.00015 0.00000 -0.06805 -0.06807 0.72423 D35 2.83249 -0.00007 0.00000 -0.07411 -0.07403 2.75846 D36 2.89589 -0.00008 0.00000 -0.05289 -0.05299 2.84290 D37 -1.24674 -0.00008 0.00000 -0.05941 -0.05954 -1.30628 D38 0.79344 -0.00001 0.00000 -0.06547 -0.06549 0.72795 D39 -1.14308 0.00045 0.00000 0.05174 0.05166 -1.09141 D40 2.99550 0.00058 0.00000 0.06695 0.06689 3.06239 D41 0.95646 0.00049 0.00000 0.06955 0.06944 1.02590 D42 3.00151 0.00027 0.00000 0.05917 0.05920 3.06071 D43 0.85690 0.00039 0.00000 0.07438 0.07443 0.93133 D44 -1.18214 0.00031 0.00000 0.07698 0.07698 -1.10516 D45 0.95844 0.00030 0.00000 0.06677 0.06667 1.02511 D46 -1.18617 0.00042 0.00000 0.08198 0.08190 -1.10427 D47 3.05797 0.00034 0.00000 0.08458 0.08445 -3.14076 D48 1.96094 -0.00026 0.00000 0.03434 0.03430 1.99524 D49 -0.74907 0.00056 0.00000 0.04161 0.04158 -0.70749 D50 -2.24175 -0.00028 0.00000 0.04023 0.04018 -2.20157 D51 1.33142 0.00054 0.00000 0.04750 0.04746 1.37888 D52 -0.14920 -0.00011 0.00000 0.03995 0.03995 -0.10925 D53 -2.85921 0.00071 0.00000 0.04722 0.04723 -2.81198 D54 -0.32189 -0.00014 0.00000 -0.03921 -0.03930 -0.36118 D55 1.81001 -0.00017 0.00000 -0.04760 -0.04768 1.76233 D56 -2.45032 -0.00022 0.00000 -0.04837 -0.04843 -2.49875 D57 -2.42996 -0.00020 0.00000 -0.04942 -0.04943 -2.47939 D58 -0.29807 -0.00023 0.00000 -0.05781 -0.05781 -0.35588 D59 1.72479 -0.00027 0.00000 -0.05858 -0.05856 1.66623 D60 1.79540 -0.00010 0.00000 -0.04594 -0.04601 1.74939 D61 -2.35589 -0.00013 0.00000 -0.05433 -0.05439 -2.41028 D62 -0.33303 -0.00018 0.00000 -0.05511 -0.05514 -0.38818 D63 -1.44895 -0.00161 0.00000 -0.00013 -0.00024 -1.44919 D64 2.30639 -0.00082 0.00000 0.00201 0.00197 2.30836 D65 1.37190 -0.00086 0.00000 -0.00469 -0.00479 1.36711 D66 -1.15595 -0.00008 0.00000 -0.00256 -0.00257 -1.15852 D67 -0.65541 0.00048 0.00000 -0.03250 -0.03245 -0.68786 D68 1.44998 0.00032 0.00000 -0.03645 -0.03645 1.41353 D69 -2.74898 0.00033 0.00000 -0.03290 -0.03285 -2.78183 D70 1.89800 0.00001 0.00000 -0.03287 -0.03288 1.86512 D71 -2.27980 -0.00014 0.00000 -0.03682 -0.03688 -2.31668 D72 -0.19557 -0.00014 0.00000 -0.03327 -0.03327 -0.22885 D73 -0.36834 0.00039 0.00000 0.02584 0.02581 -0.34253 D74 1.74496 0.00035 0.00000 0.02843 0.02838 1.77334 D75 -2.52018 0.00026 0.00000 0.03074 0.03070 -2.48949 D76 -2.52257 0.00024 0.00000 0.02823 0.02825 -2.49431 D77 -0.40927 0.00019 0.00000 0.03083 0.03082 -0.37845 D78 1.60877 0.00010 0.00000 0.03313 0.03314 1.64191 D79 1.72373 0.00031 0.00000 0.02713 0.02711 1.75084 D80 -2.44616 0.00026 0.00000 0.02972 0.02968 -2.41648 D81 -0.42812 0.00017 0.00000 0.03203 0.03200 -0.39612 D82 0.90849 0.00010 0.00000 0.01051 0.01037 0.91886 D83 -1.21884 0.00004 0.00000 0.01739 0.01731 -1.20153 D84 3.04171 0.00009 0.00000 0.01754 0.01744 3.05915 D85 -1.20260 0.00006 0.00000 0.00937 0.00931 -1.19328 D86 2.95326 0.00000 0.00000 0.01625 0.01625 2.96951 D87 0.93061 0.00005 0.00000 0.01641 0.01639 0.94700 D88 3.06142 0.00014 0.00000 0.00638 0.00631 3.06773 D89 0.93409 0.00009 0.00000 0.01326 0.01325 0.94734 D90 -1.08855 0.00013 0.00000 0.01342 0.01339 -1.07517 Item Value Threshold Converged? Maximum Force 0.006697 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.125675 0.001800 NO RMS Displacement 0.036070 0.001200 NO Predicted change in Energy=-3.963426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100149 -0.032745 0.320568 2 6 0 -1.199796 0.706354 1.015539 3 6 0 -1.669913 1.929461 0.517657 4 6 0 -0.876974 2.811635 -0.391249 5 6 0 0.499969 2.204618 -0.711370 6 6 0 0.392714 0.690310 -0.944729 7 1 0 0.748178 -0.178369 1.021899 8 1 0 -1.451473 0.335108 2.005015 9 1 0 -1.444022 2.974809 -1.331181 10 1 0 0.932807 2.698743 -1.599474 11 1 0 1.372223 0.282498 -1.252685 12 1 0 -0.450389 -1.052275 0.058329 13 1 0 -0.304702 0.493735 -1.781423 14 1 0 1.198177 2.401848 0.124958 15 1 0 -0.757002 3.812531 0.069117 16 6 0 -4.046632 3.090932 0.627073 17 6 0 -3.011871 2.058435 0.871716 18 6 0 -3.511723 0.734448 1.110368 19 6 0 -3.913516 0.055646 -0.163031 20 6 0 -4.602781 1.148449 -1.045877 21 6 0 -5.113389 2.396077 -0.280748 22 1 0 -4.522229 3.444098 1.560232 23 1 0 -4.087337 0.504146 1.994549 24 1 0 -3.068420 -0.383526 -0.720066 25 1 0 -3.871643 1.482398 -1.806210 26 1 0 -5.968439 2.097246 0.353219 27 1 0 -3.623059 3.981481 0.131429 28 1 0 -5.499472 3.128279 -1.010380 29 1 0 -5.446376 0.693281 -1.591683 30 1 0 -4.613631 -0.772524 0.044898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496154 0.000000 3 C 2.520566 1.401744 0.000000 4 C 3.033255 2.552542 1.494354 0.000000 5 C 2.535908 2.848897 2.508906 1.538480 0.000000 6 C 1.538408 2.525668 2.815759 2.533469 1.535932 7 H 1.110284 2.139481 3.247210 3.684865 2.957102 8 H 2.190606 1.086383 2.191326 3.493611 3.831702 9 H 3.685058 3.273016 2.135880 1.109794 2.180931 10 H 3.494937 3.918661 3.442120 2.178958 1.104643 11 H 2.177702 3.455399 3.886025 3.492491 2.179081 12 H 1.109449 2.137905 3.254070 3.913297 3.478932 13 H 2.176554 2.944384 3.034943 2.762741 2.172470 14 H 2.766072 3.068894 2.933139 2.177302 1.107176 15 H 3.909070 3.277212 2.140222 1.108207 2.185068 16 C 5.042424 3.733844 2.647599 3.340916 4.821677 17 C 3.626971 2.265484 1.393859 2.592330 3.854939 18 C 3.584858 2.314041 2.274120 3.675794 4.644761 19 C 3.844925 3.029311 3.001378 4.107085 4.939393 20 C 4.851400 4.003147 3.414137 4.132356 5.221632 21 C 5.602976 4.455529 3.565489 4.258182 5.633106 22 H 5.760208 4.339412 3.393640 4.182843 5.649687 23 H 4.357537 3.055689 3.171225 4.617680 5.590794 24 H 3.164902 2.773431 2.972825 3.888395 4.408171 25 H 4.587266 3.962736 3.232312 3.568898 4.564129 26 H 6.242977 5.011308 4.304941 5.194960 6.556309 27 H 5.344219 4.168970 2.859150 3.030300 4.568032 28 H 6.396576 5.334536 4.293901 4.674514 6.077488 29 H 5.724156 4.983093 4.498791 5.177635 6.198234 30 H 4.582007 3.844931 4.023643 5.196059 5.965252 6 7 8 9 10 6 C 0.000000 7 H 2.179124 0.000000 8 H 3.496882 2.463461 0.000000 9 H 2.956667 4.503916 4.254208 0.000000 10 H 2.180411 3.896595 4.925840 2.407802 0.000000 11 H 1.104802 2.403240 4.311455 3.896914 2.480239 12 H 2.180264 1.768824 2.591638 4.374409 4.328010 13 H 1.106836 3.069021 3.959464 2.767037 2.535073 14 H 2.173100 2.768487 3.850542 3.070804 1.769812 15 H 3.478217 4.370428 4.040107 1.770483 2.623008 16 C 5.285957 5.816737 4.028417 3.259114 5.468651 17 C 4.094195 4.377649 2.586322 2.854934 4.698645 18 C 4.412482 4.357501 2.281336 3.905863 5.563771 19 C 4.422382 4.815621 3.292443 3.998061 5.704049 20 C 5.017478 5.888030 4.460965 3.659884 5.775173 21 C 5.802386 6.533195 4.783507 3.860389 6.195736 22 H 6.165618 6.417886 4.392402 4.249219 6.347970 23 H 5.361424 4.979365 2.641299 4.914445 6.552488 24 H 3.630847 4.200352 3.249157 3.780284 5.126750 25 H 4.422024 5.665606 4.658212 2.888995 4.960341 26 H 6.642922 7.123097 5.122162 4.906901 7.197362 27 H 5.302485 6.099590 4.639197 2.810839 5.039579 28 H 6.376979 7.355080 5.768943 4.071013 6.473465 29 H 5.874822 6.779608 5.387372 4.614333 6.686996 30 H 5.308742 5.482385 3.881772 5.097306 6.746602 11 12 13 14 15 11 H 0.000000 12 H 2.611952 0.000000 13 H 1.770950 2.407500 0.000000 14 H 2.533740 3.827946 3.087690 0.000000 15 H 4.329191 4.874471 3.826680 2.411611 0.000000 16 C 6.386297 5.515669 5.152507 5.313660 3.413750 17 C 5.185298 4.110876 4.100755 4.289531 2.967399 18 C 5.444374 3.697422 4.324972 5.092583 4.259963 19 C 5.401652 3.642765 3.979278 5.631785 4.912399 20 C 6.040970 4.827506 4.409440 6.049213 4.809424 21 C 6.890214 5.809448 5.384646 6.324595 4.594221 22 H 7.256224 6.249238 6.136680 5.989102 4.066461 23 H 6.356135 4.404405 5.344754 5.918893 5.073838 24 H 4.521790 2.811977 3.087751 5.164903 4.855138 25 H 5.407798 4.648231 3.701505 5.502533 4.318260 26 H 7.730302 6.360450 6.261459 7.176717 5.493815 27 H 6.367974 5.950620 5.180238 5.073420 2.871709 28 H 7.441598 6.641717 5.875455 6.831925 4.911674 29 H 6.839368 5.543410 5.149042 7.072209 5.871815 30 H 6.215083 4.172653 4.848271 6.622701 5.991403 16 17 18 19 20 16 C 0.000000 17 C 1.482104 0.000000 18 C 2.464289 1.435181 0.000000 19 C 3.139259 2.427927 1.497918 0.000000 20 C 2.623224 2.652590 2.451774 1.564839 0.000000 21 C 1.563628 2.420446 2.694727 2.632712 1.550071 22 H 1.105308 2.162244 2.926722 3.849907 3.473945 23 H 2.926279 2.198452 1.079883 2.210547 3.150396 24 H 3.852732 2.915500 2.190177 1.103334 2.192570 25 H 2.922135 2.870944 3.032392 2.176560 1.106432 26 H 2.180768 3.001940 2.909631 2.942339 2.173179 27 H 1.103701 2.149345 3.393220 3.947563 3.220555 28 H 2.189381 3.297728 3.765520 3.560103 2.173716 29 H 3.553996 3.722740 3.323501 2.190270 1.103057 30 H 3.948001 3.356128 2.149511 1.104202 2.209083 21 22 23 24 25 21 C 0.000000 22 H 2.199324 0.000000 23 H 3.131958 3.003512 0.000000 24 H 3.478663 4.686580 3.032373 0.000000 25 H 2.168820 3.950249 3.930556 2.303594 0.000000 26 H 1.105588 2.315689 2.961499 3.964377 3.072089 27 H 2.214606 1.771657 3.972233 4.481736 3.172012 28 H 1.103422 2.768175 4.231996 4.281013 2.447876 29 H 2.174614 4.284345 3.839768 2.752072 1.774404 30 H 3.224258 4.481573 2.389144 1.767532 3.010286 26 27 28 29 30 26 H 0.000000 27 H 3.016677 0.000000 28 H 1.772670 2.356397 0.000000 29 H 2.454855 4.135923 2.503986 0.000000 30 H 3.188440 4.856881 4.136978 2.349563 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310888 -1.272145 -0.294411 2 6 0 -1.084283 -0.759215 -0.980575 3 6 0 -0.498882 0.454230 -0.593610 4 6 0 -1.233483 1.530068 0.138528 5 6 0 -2.693481 1.132024 0.415816 6 6 0 -2.791706 -0.342801 0.833344 7 1 0 -3.122813 -1.405950 -1.039798 8 1 0 -0.816441 -1.279161 -1.896077 9 1 0 -0.713514 1.743905 1.095371 10 1 0 -3.118666 1.781209 1.201954 11 1 0 -3.832574 -0.592173 1.107192 12 1 0 -2.108682 -2.284021 0.113141 13 1 0 -2.180804 -0.511538 1.740766 14 1 0 -3.305109 1.301545 -0.491385 15 1 0 -1.197030 2.471871 -0.444397 16 6 0 2.006267 1.309311 -0.646968 17 6 0 0.869024 0.381073 -0.851142 18 6 0 1.214254 -1.011381 -0.891556 19 6 0 1.443579 -1.565770 0.480968 20 6 0 2.204364 -0.457443 1.281928 21 6 0 2.915927 0.615867 0.419140 22 1 0 2.582534 1.484225 -1.573804 23 1 0 1.813469 -1.416695 -1.693309 24 1 0 0.515493 -1.830136 1.015863 25 1 0 1.472262 0.052352 1.936395 26 1 0 3.766781 0.142282 -0.104396 27 1 0 1.665544 2.298383 -0.295116 28 1 0 3.341611 1.384697 1.086400 29 1 0 2.946816 -0.934640 1.943581 30 1 0 2.046955 -2.489070 0.428839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7234451 0.6699190 0.6002009 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 416.7537097063 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000689 -0.001192 0.000763 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.904362699245E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 0.000156389 0.000245836 0.000040526 2 6 0.000024179 -0.000362228 0.000974951 3 6 0.001482349 0.000373763 -0.001315919 4 6 -0.000240627 0.000156455 -0.000161405 5 6 -0.000142423 0.000124326 0.000318343 6 6 0.000314929 0.000028338 -0.000118752 7 1 0.000051397 -0.000059250 0.000002710 8 1 -0.000111320 -0.000252659 -0.000055152 9 1 -0.000105766 0.000083624 0.000098693 10 1 -0.000037195 -0.000030581 -0.000002676 11 1 -0.000026257 -0.000013567 -0.000143466 12 1 -0.000127284 -0.000120762 -0.000006375 13 1 -0.000086136 0.000002532 0.000002139 14 1 -0.000098436 0.000019184 -0.000016065 15 1 0.000077730 -0.000095112 0.000046232 16 6 0.000182553 -0.000146421 0.000397901 17 6 -0.001703066 -0.001750334 0.000000272 18 6 -0.000657181 0.001389904 -0.000763723 19 6 0.000163089 0.000256731 0.000476733 20 6 0.000225704 0.000158068 0.000161425 21 6 0.000106424 -0.000118876 0.000168457 22 1 0.000130424 0.000226362 0.000016051 23 1 0.000005722 0.000178355 0.000097162 24 1 0.000309247 0.000023642 -0.000026338 25 1 -0.000044012 -0.000052038 -0.000069652 26 1 0.000027850 -0.000060114 0.000010174 27 1 0.000126004 -0.000114359 -0.000151369 28 1 -0.000055070 0.000028996 0.000029602 29 1 -0.000039158 -0.000016073 0.000061838 30 1 0.000089938 -0.000103744 -0.000072315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750334 RMS 0.000417757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001481740 RMS 0.000223103 Search for a saddle point. Step number 37 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 24 25 26 27 28 29 30 32 35 36 37 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 0 0 Eigenvalues --- -0.08582 0.00079 0.00138 0.00168 0.00277 Eigenvalues --- 0.00856 0.01025 0.01473 0.01918 0.02282 Eigenvalues --- 0.02585 0.02921 0.03046 0.03057 0.03083 Eigenvalues --- 0.03148 0.03178 0.03308 0.03333 0.03382 Eigenvalues --- 0.03420 0.03878 0.04049 0.04119 0.04541 Eigenvalues --- 0.04698 0.05823 0.05904 0.06507 0.06663 Eigenvalues --- 0.06798 0.06838 0.06874 0.07266 0.07382 Eigenvalues --- 0.07400 0.07476 0.07640 0.08434 0.08818 Eigenvalues --- 0.08983 0.09512 0.09582 0.09715 0.10097 Eigenvalues --- 0.11364 0.12897 0.14332 0.14553 0.15729 Eigenvalues --- 0.16447 0.16797 0.23502 0.24182 0.24493 Eigenvalues --- 0.24551 0.25057 0.25252 0.25402 0.25407 Eigenvalues --- 0.25432 0.25432 0.25455 0.25473 0.25606 Eigenvalues --- 0.26122 0.26946 0.27014 0.27078 0.27453 Eigenvalues --- 0.27499 0.31515 0.31830 0.34597 0.34672 Eigenvalues --- 0.34798 0.35074 0.38069 0.38948 0.41176 Eigenvalues --- 0.43028 0.47603 0.49214 0.76757 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 0.35020 0.30150 0.26323 0.23821 -0.21895 D65 D23 D64 D18 D67 1 0.19665 -0.19054 0.18408 0.17196 -0.16855 RFO step: Lambda0=1.016225789D-05 Lambda=-1.67302074D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03208813 RMS(Int)= 0.00050613 Iteration 2 RMS(Cart)= 0.00067491 RMS(Int)= 0.00007319 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00007319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82732 0.00016 0.00000 0.00145 0.00146 2.82878 R2 2.90717 0.00029 0.00000 0.00102 0.00102 2.90819 R3 2.09813 0.00005 0.00000 -0.00027 -0.00027 2.09786 R4 2.09656 0.00015 0.00000 0.00123 0.00123 2.09779 R5 2.64891 0.00068 0.00000 0.00229 0.00230 2.65121 R6 2.05297 0.00006 0.00000 -0.00100 -0.00100 2.05196 R7 2.82392 -0.00029 0.00000 -0.00198 -0.00198 2.82194 R8 2.63401 0.00117 0.00000 0.00083 0.00083 2.63484 R9 2.90731 -0.00022 0.00000 -0.00032 -0.00034 2.90696 R10 2.09721 -0.00002 0.00000 -0.00081 -0.00081 2.09639 R11 2.09421 -0.00006 0.00000 0.00048 0.00048 2.09469 R12 2.90249 0.00005 0.00000 0.00031 0.00031 2.90280 R13 2.08747 -0.00003 0.00000 0.00024 0.00024 2.08771 R14 2.09226 -0.00007 0.00000 -0.00061 -0.00061 2.09165 R15 2.08777 0.00002 0.00000 -0.00021 -0.00021 2.08756 R16 2.09162 0.00005 0.00000 0.00054 0.00054 2.09216 R17 2.80077 -0.00045 0.00000 -0.00029 -0.00033 2.80045 R18 2.95483 -0.00022 0.00000 -0.00130 -0.00132 2.95351 R19 2.08873 0.00003 0.00000 -0.00098 -0.00098 2.08775 R20 2.08569 0.00002 0.00000 0.00156 0.00156 2.08726 R21 2.71210 -0.00148 0.00000 -0.00459 -0.00454 2.70756 R22 2.83065 -0.00069 0.00000 -0.00375 -0.00378 2.82688 R23 2.04068 0.00004 0.00000 0.00087 0.00087 2.04155 R24 2.95712 -0.00025 0.00000 0.00157 0.00156 2.95868 R25 2.08500 0.00024 0.00000 0.00221 0.00221 2.08721 R26 2.08664 0.00001 0.00000 -0.00101 -0.00101 2.08562 R27 2.92921 -0.00013 0.00000 0.00096 0.00100 2.93021 R28 2.09085 0.00000 0.00000 -0.00069 -0.00069 2.09017 R29 2.08448 0.00001 0.00000 0.00009 0.00009 2.08457 R30 2.08926 0.00000 0.00000 0.00020 0.00020 2.08946 R31 2.08517 0.00002 0.00000 0.00005 0.00005 2.08522 A1 1.96636 0.00010 0.00000 -0.00032 -0.00037 1.96599 A2 1.91023 -0.00001 0.00000 0.00195 0.00196 1.91219 A3 1.90893 -0.00007 0.00000 -0.00217 -0.00216 1.90677 A4 1.91388 0.00001 0.00000 0.00048 0.00050 1.91438 A5 1.91627 -0.00004 0.00000 -0.00011 -0.00011 1.91615 A6 1.84417 0.00001 0.00000 0.00022 0.00021 1.84438 A7 2.10896 -0.00051 0.00000 -0.00814 -0.00817 2.10079 A8 2.00924 0.00013 0.00000 0.00209 0.00210 2.01134 A9 2.14598 0.00039 0.00000 0.00657 0.00658 2.15256 A10 2.15697 0.00040 0.00000 0.00689 0.00681 2.16378 A11 1.88958 0.00030 0.00000 -0.00462 -0.00460 1.88498 A12 2.22779 -0.00069 0.00000 -0.00106 -0.00104 2.22675 A13 1.94824 -0.00008 0.00000 -0.00148 -0.00160 1.94664 A14 1.90796 -0.00004 0.00000 0.00244 0.00249 1.91045 A15 1.91554 0.00003 0.00000 -0.00217 -0.00217 1.91337 A16 1.91674 0.00018 0.00000 0.00395 0.00397 1.92070 A17 1.92399 -0.00007 0.00000 -0.00278 -0.00275 1.92124 A18 1.84871 -0.00001 0.00000 0.00020 0.00019 1.84890 A19 1.93705 0.00004 0.00000 0.00251 0.00244 1.93949 A20 1.91930 -0.00007 0.00000 -0.00123 -0.00118 1.91812 A21 1.91447 0.00000 0.00000 -0.00042 -0.00042 1.91405 A22 1.92435 -0.00002 0.00000 -0.00202 -0.00202 1.92233 A23 1.91180 0.00001 0.00000 0.00033 0.00037 1.91217 A24 1.85513 0.00003 0.00000 0.00074 0.00073 1.85585 A25 1.93992 0.00005 0.00000 0.00034 0.00035 1.94027 A26 1.91751 0.00001 0.00000 0.00139 0.00141 1.91892 A27 1.91388 -0.00001 0.00000 -0.00116 -0.00119 1.91269 A28 1.92236 0.00005 0.00000 0.00056 0.00055 1.92291 A29 1.91129 -0.00008 0.00000 -0.00065 -0.00065 1.91064 A30 1.85706 -0.00001 0.00000 -0.00053 -0.00053 1.85653 A31 1.83648 -0.00013 0.00000 -0.00041 -0.00081 1.83567 A32 1.96454 0.00000 0.00000 0.00499 0.00507 1.96961 A33 1.94797 0.00000 0.00000 -0.00617 -0.00606 1.94191 A34 1.91622 0.00014 0.00000 0.00584 0.00592 1.92214 A35 1.93870 0.00003 0.00000 -0.00343 -0.00333 1.93538 A36 1.86132 -0.00003 0.00000 -0.00067 -0.00071 1.86061 A37 2.33881 -0.00071 0.00000 0.00065 0.00067 2.33948 A38 1.86732 0.00069 0.00000 0.00309 0.00317 1.87049 A39 2.01192 0.00005 0.00000 0.00161 0.00139 2.01330 A40 1.94993 0.00018 0.00000 -0.00228 -0.00260 1.94733 A41 2.11594 -0.00023 0.00000 -0.00112 -0.00097 2.11498 A42 2.04477 0.00026 0.00000 0.00445 0.00453 2.04930 A43 1.85594 -0.00018 0.00000 -0.00703 -0.00741 1.84854 A44 1.98681 -0.00009 0.00000 -0.00359 -0.00353 1.98327 A45 1.92823 0.00013 0.00000 0.00716 0.00732 1.93555 A46 1.90765 0.00017 0.00000 0.00063 0.00072 1.90837 A47 1.92915 0.00001 0.00000 0.00259 0.00270 1.93185 A48 1.85686 -0.00003 0.00000 0.00046 0.00041 1.85727 A49 2.01385 -0.00012 0.00000 0.00004 -0.00021 2.01364 A50 1.88327 0.00004 0.00000 0.00103 0.00104 1.88431 A51 1.90483 0.00002 0.00000 -0.00102 -0.00087 1.90396 A52 1.89014 0.00007 0.00000 0.00099 0.00110 1.89125 A53 1.90122 0.00002 0.00000 -0.00103 -0.00099 1.90023 A54 1.86490 -0.00002 0.00000 0.00002 -0.00001 1.86489 A55 2.00372 -0.00018 0.00000 -0.00217 -0.00238 2.00134 A56 1.89107 0.00004 0.00000 0.00095 0.00094 1.89201 A57 1.90470 0.00007 0.00000 0.00102 0.00115 1.90585 A58 1.89679 0.00009 0.00000 0.00002 0.00009 1.89688 A59 1.89965 0.00001 0.00000 0.00085 0.00090 1.90055 A60 1.86285 -0.00003 0.00000 -0.00059 -0.00062 1.86224 D1 -0.01164 -0.00005 0.00000 -0.00644 -0.00647 -0.01810 D2 -2.95091 -0.00011 0.00000 -0.01002 -0.01003 -2.96094 D3 2.12254 0.00002 0.00000 -0.00465 -0.00466 2.11787 D4 -0.81674 -0.00004 0.00000 -0.00822 -0.00823 -0.82496 D5 -2.14794 -0.00002 0.00000 -0.00452 -0.00453 -2.15247 D6 1.19597 -0.00008 0.00000 -0.00809 -0.00809 1.18789 D7 0.72300 -0.00005 0.00000 0.01102 0.01102 0.73402 D8 2.85520 0.00004 0.00000 0.01291 0.01292 2.86812 D9 -1.39280 0.00002 0.00000 0.01239 0.01240 -1.38040 D10 -1.40912 -0.00011 0.00000 0.00840 0.00839 -1.40073 D11 0.72308 -0.00001 0.00000 0.01029 0.01029 0.73337 D12 2.75827 -0.00003 0.00000 0.00977 0.00978 2.76805 D13 2.85517 -0.00010 0.00000 0.00793 0.00791 2.86308 D14 -1.29582 -0.00001 0.00000 0.00982 0.00982 -1.28600 D15 0.73937 -0.00003 0.00000 0.00930 0.00930 0.74867 D16 -0.37944 0.00002 0.00000 -0.01576 -0.01577 -0.39521 D17 2.62920 0.00008 0.00000 -0.00692 -0.00691 2.62229 D18 2.54359 0.00004 0.00000 -0.01262 -0.01264 2.53095 D19 -0.73095 0.00011 0.00000 -0.00378 -0.00377 -0.73473 D20 0.00653 0.00002 0.00000 0.02960 0.02963 0.03616 D21 2.13062 0.00017 0.00000 0.03526 0.03529 2.16591 D22 -2.13198 0.00014 0.00000 0.03567 0.03570 -2.09628 D23 -2.97541 -0.00016 0.00000 0.01907 0.01907 -2.95635 D24 -0.85132 -0.00001 0.00000 0.02473 0.02472 -0.82660 D25 1.16926 -0.00004 0.00000 0.02514 0.02514 1.19440 D26 -3.12159 -0.00013 0.00000 -0.00903 -0.00896 -3.13056 D27 -0.39344 0.00007 0.00000 0.00778 0.00775 -0.38570 D28 -0.11992 0.00005 0.00000 0.00104 0.00107 -0.11885 D29 2.60823 0.00025 0.00000 0.01785 0.01778 2.62602 D30 0.70924 0.00005 0.00000 -0.02138 -0.02134 0.68790 D31 2.84325 0.00001 0.00000 -0.02309 -0.02307 2.82018 D32 -1.40571 0.00000 0.00000 -0.02315 -0.02312 -1.42883 D33 -1.40977 0.00003 0.00000 -0.02618 -0.02616 -1.43593 D34 0.72423 -0.00001 0.00000 -0.02789 -0.02788 0.69635 D35 2.75846 -0.00002 0.00000 -0.02795 -0.02793 2.73053 D36 2.84290 -0.00002 0.00000 -0.02712 -0.02711 2.81579 D37 -1.30628 -0.00006 0.00000 -0.02883 -0.02884 -1.33511 D38 0.72795 -0.00006 0.00000 -0.02889 -0.02889 0.69906 D39 -1.09141 -0.00005 0.00000 0.00182 0.00187 -1.08954 D40 3.06239 -0.00012 0.00000 -0.00056 -0.00054 3.06186 D41 1.02590 -0.00009 0.00000 0.00015 0.00017 1.02608 D42 3.06071 0.00002 0.00000 0.00306 0.00310 3.06381 D43 0.93133 -0.00005 0.00000 0.00068 0.00069 0.93202 D44 -1.10516 -0.00002 0.00000 0.00139 0.00140 -1.10376 D45 1.02511 -0.00001 0.00000 0.00315 0.00318 1.02829 D46 -1.10427 -0.00008 0.00000 0.00077 0.00077 -1.10350 D47 -3.14076 -0.00005 0.00000 0.00148 0.00148 -3.13928 D48 1.99524 0.00019 0.00000 0.05733 0.05733 2.05257 D49 -0.70749 -0.00011 0.00000 0.03926 0.03932 -0.66818 D50 -2.20157 0.00029 0.00000 0.06688 0.06682 -2.13475 D51 1.37888 -0.00001 0.00000 0.04882 0.04881 1.42769 D52 -0.10925 0.00025 0.00000 0.06512 0.06514 -0.04411 D53 -2.81198 -0.00006 0.00000 0.04706 0.04712 -2.76486 D54 -0.36118 -0.00008 0.00000 -0.04028 -0.04028 -0.40146 D55 1.76233 -0.00005 0.00000 -0.04102 -0.04106 1.72127 D56 -2.49875 -0.00003 0.00000 -0.04064 -0.04066 -2.53941 D57 -2.47939 -0.00008 0.00000 -0.04912 -0.04907 -2.52846 D58 -0.35588 -0.00006 0.00000 -0.04985 -0.04986 -0.40573 D59 1.66623 -0.00003 0.00000 -0.04948 -0.04945 1.61678 D60 1.74939 -0.00015 0.00000 -0.04985 -0.04986 1.69953 D61 -2.41028 -0.00012 0.00000 -0.05058 -0.05064 -2.46092 D62 -0.38818 -0.00009 0.00000 -0.05021 -0.05024 -0.43841 D63 -1.44919 0.00056 0.00000 -0.00488 -0.00502 -1.45421 D64 2.30836 0.00011 0.00000 -0.00810 -0.00812 2.30024 D65 1.36711 0.00047 0.00000 0.00799 0.00785 1.37496 D66 -1.15852 0.00003 0.00000 0.00478 0.00474 -1.15377 D67 -0.68786 -0.00025 0.00000 -0.04437 -0.04434 -0.73220 D68 1.41353 -0.00021 0.00000 -0.05054 -0.05055 1.36298 D69 -2.78183 -0.00022 0.00000 -0.04723 -0.04716 -2.82899 D70 1.86512 -0.00001 0.00000 -0.04331 -0.04336 1.82176 D71 -2.31668 0.00003 0.00000 -0.04948 -0.04957 -2.36624 D72 -0.22885 0.00002 0.00000 -0.04618 -0.04618 -0.27503 D73 -0.34253 -0.00006 0.00000 0.03738 0.03732 -0.30520 D74 1.77334 -0.00002 0.00000 0.03946 0.03939 1.81273 D75 -2.48949 -0.00002 0.00000 0.03951 0.03948 -2.45001 D76 -2.49431 0.00006 0.00000 0.04564 0.04566 -2.44866 D77 -0.37845 0.00009 0.00000 0.04773 0.04772 -0.33072 D78 1.64191 0.00010 0.00000 0.04778 0.04781 1.68972 D79 1.75084 -0.00001 0.00000 0.04321 0.04316 1.79400 D80 -2.41648 0.00002 0.00000 0.04529 0.04523 -2.37125 D81 -0.39612 0.00003 0.00000 0.04534 0.04531 -0.35080 D82 0.91886 0.00001 0.00000 0.00489 0.00475 0.92361 D83 -1.20153 0.00002 0.00000 0.00512 0.00507 -1.19646 D84 3.05915 -0.00001 0.00000 0.00535 0.00527 3.06442 D85 -1.19328 -0.00001 0.00000 0.00278 0.00271 -1.19057 D86 2.96951 0.00000 0.00000 0.00301 0.00304 2.97254 D87 0.94700 -0.00003 0.00000 0.00324 0.00323 0.95024 D88 3.06773 -0.00003 0.00000 0.00276 0.00266 3.07039 D89 0.94734 -0.00002 0.00000 0.00300 0.00298 0.95032 D90 -1.07517 -0.00005 0.00000 0.00322 0.00318 -1.07199 Item Value Threshold Converged? Maximum Force 0.001482 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.138937 0.001800 NO RMS Displacement 0.032054 0.001200 NO Predicted change in Energy=-8.547394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100889 -0.033702 0.329072 2 6 0 -1.204435 0.705367 1.019544 3 6 0 -1.662556 1.930918 0.513139 4 6 0 -0.856060 2.821130 -0.374017 5 6 0 0.513454 2.201615 -0.701109 6 6 0 0.394513 0.688323 -0.936477 7 1 0 0.745763 -0.179235 1.032220 8 1 0 -1.466655 0.331352 2.004648 9 1 0 -1.418056 3.017346 -1.310150 10 1 0 0.945103 2.692365 -1.591816 11 1 0 1.369351 0.273687 -1.249698 12 1 0 -0.451680 -1.053741 0.066792 13 1 0 -0.307888 0.498718 -1.770986 14 1 0 1.217271 2.392945 0.131452 15 1 0 -0.720939 3.807991 0.112337 16 6 0 -4.039676 3.094996 0.598419 17 6 0 -3.009890 2.059034 0.848309 18 6 0 -3.513082 0.739403 1.089603 19 6 0 -3.902717 0.057926 -0.183799 20 6 0 -4.638615 1.140766 -1.042416 21 6 0 -5.135167 2.384191 -0.260305 22 1 0 -4.483947 3.491548 1.528975 23 1 0 -4.094836 0.515297 1.971916 24 1 0 -3.044276 -0.339616 -0.753862 25 1 0 -3.942697 1.480842 -1.831995 26 1 0 -5.958413 2.075427 0.410136 27 1 0 -3.615127 3.959627 0.057906 28 1 0 -5.562727 3.108376 -0.974690 29 1 0 -5.497768 0.673726 -1.552881 30 1 0 -4.568230 -0.799495 0.016194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496926 0.000000 3 C 2.516429 1.402960 0.000000 4 C 3.035570 2.557310 1.493305 0.000000 5 C 2.536795 2.854917 2.506531 1.538298 0.000000 6 C 1.538947 2.526449 2.806593 2.535579 1.536098 7 H 1.110142 2.141484 3.243792 3.680425 2.954123 8 H 2.192291 1.085853 2.195811 3.497123 3.839250 9 H 3.705519 3.289127 2.136467 1.109363 2.183365 10 H 3.495046 3.922739 3.436644 2.178028 1.104769 11 H 2.179130 3.458349 3.878977 3.494100 2.179544 12 H 1.110102 2.137484 3.251713 3.920774 3.481163 13 H 2.176364 2.938292 3.017209 2.765070 2.172348 14 H 2.768612 3.082416 2.941523 2.176590 1.106853 15 H 3.897440 3.268497 2.137917 1.108463 2.183086 16 C 5.037395 3.731792 2.648217 3.340067 4.818496 17 C 3.620972 2.263052 1.394296 2.591110 3.851620 18 C 3.580385 2.309960 2.275184 3.679067 4.643028 19 C 3.837360 3.024556 3.002022 4.117474 4.936150 20 C 4.883781 4.029249 3.449785 4.192624 5.271215 21 C 5.615828 4.461739 3.586460 4.302859 5.668735 22 H 5.751378 4.333304 3.380493 4.151192 5.622386 23 H 4.353384 3.049190 3.169858 4.616269 5.587940 24 H 3.151168 2.760793 2.944447 3.863015 4.372423 25 H 4.660852 4.028737 3.301706 3.667342 4.653568 26 H 6.226201 4.984852 4.299520 5.215838 6.567789 27 H 5.326357 4.162499 2.852268 3.015822 4.551033 28 H 6.434604 5.361542 4.337208 4.753528 6.149556 29 H 5.759211 5.005106 4.534073 5.248477 6.260571 30 H 4.543289 3.819220 4.018090 5.200134 5.945141 6 7 8 9 10 6 C 0.000000 7 H 2.179862 0.000000 8 H 3.498799 2.470043 0.000000 9 H 2.974792 4.515190 4.266710 0.000000 10 H 2.179175 3.895046 4.932090 2.401972 0.000000 11 H 1.104690 2.408557 4.317062 3.911644 2.479321 12 H 2.181141 1.769373 2.589198 4.404952 4.328428 13 H 1.107123 3.070466 3.952994 2.790758 2.532622 14 H 2.173279 2.765829 3.868138 3.068068 1.770136 15 H 3.475136 4.346880 4.027897 1.770469 2.631435 16 C 5.273520 5.814568 4.029348 3.243695 5.459603 17 C 4.080964 4.375911 2.589127 2.848024 4.690126 18 C 4.401920 4.357172 2.278525 3.916244 5.556930 19 C 4.407959 4.810749 3.286101 4.024968 5.694219 20 C 5.054533 5.919294 4.472257 3.737008 5.821271 21 C 5.823275 6.544242 4.775158 3.914073 6.231979 22 H 6.142954 6.408687 4.395128 4.205375 6.312892 23 H 5.351910 4.979639 2.634813 4.919081 6.545288 24 H 3.593782 4.192876 3.247840 3.771371 5.080375 25 H 4.499047 5.739446 4.708709 3.001163 5.041434 26 H 6.640564 7.100455 5.075446 4.945850 7.214357 27 H 5.269482 6.090717 4.644364 2.754377 5.012308 28 H 6.430149 7.391422 5.776341 4.159220 6.550248 29 H 5.924452 6.811165 5.387310 4.711212 6.751814 30 H 5.267827 5.445691 3.853898 5.123579 6.721281 11 12 13 14 15 11 H 0.000000 12 H 2.609859 0.000000 13 H 1.770737 2.410027 0.000000 14 H 2.534158 3.830042 3.087633 0.000000 15 H 4.326170 4.869395 3.829987 2.399870 0.000000 16 C 6.374393 5.510750 5.126498 5.324137 3.429090 17 C 5.173668 4.104215 4.073832 4.300496 2.973180 18 C 5.433909 3.692383 4.302808 5.101813 4.262317 19 C 5.383065 3.634317 3.954270 5.636131 4.926905 20 C 6.073750 4.855577 4.438269 6.102239 4.878086 21 C 6.909549 5.819056 5.398127 6.364512 4.653115 22 H 7.234413 6.249545 6.106245 5.971924 4.033265 23 H 6.347796 4.400451 5.324525 5.927171 5.067845 24 H 4.483536 2.811584 3.037295 5.139207 4.832270 25 H 5.478516 4.713460 3.765650 5.595742 4.424452 26 H 7.726411 6.343003 6.258732 7.188110 5.524635 27 H 6.335693 5.928013 5.124507 5.080549 2.898669 28 H 7.494317 6.673133 5.920957 6.906791 5.011387 29 H 6.885439 5.574091 5.197408 7.133333 5.951022 30 H 6.165150 4.124705 4.798946 6.608856 6.003317 16 17 18 19 20 16 C 0.000000 17 C 1.481932 0.000000 18 C 2.463206 1.432778 0.000000 19 C 3.139174 2.422152 1.495920 0.000000 20 C 2.621084 2.659098 2.444058 1.565667 0.000000 21 C 1.562930 2.418999 2.675582 2.633684 1.550602 22 H 1.104791 2.165236 2.951259 3.880873 3.487427 23 H 2.923078 2.196071 1.080342 2.212059 3.126197 24 H 3.823094 2.884729 2.186875 1.104506 2.194701 25 H 2.919214 2.896285 3.044673 2.177806 1.106069 26 H 2.180945 2.980948 2.868149 2.940910 2.173791 27 H 1.104529 2.145531 3.382995 3.919745 3.194403 28 H 2.189642 3.307782 3.751584 3.561795 2.174869 29 H 3.551995 3.724826 3.305452 2.190384 1.103107 30 H 3.973086 3.360361 2.152615 1.103665 2.211385 21 22 23 24 25 21 C 0.000000 22 H 2.202691 0.000000 23 H 3.091580 3.034085 0.000000 24 H 3.469084 4.686343 3.043751 0.000000 25 H 2.169846 3.953733 3.927489 2.298608 0.000000 26 H 1.105695 2.330503 2.888959 3.959737 3.073076 27 H 2.212189 1.771437 3.969505 4.412293 3.134231 28 H 1.103449 2.752985 4.190615 4.275513 2.451191 29 H 2.174378 4.297183 3.797041 2.772168 1.774144 30 H 3.245570 4.550676 2.403670 1.768308 3.001172 26 27 28 29 30 26 H 0.000000 27 H 3.027418 0.000000 28 H 1.772370 2.363055 0.000000 29 H 2.455687 4.115351 2.503207 0.000000 30 H 3.217604 4.853802 4.152388 2.344444 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308062 -1.276289 -0.307518 2 6 0 -1.082925 -0.751613 -0.989093 3 6 0 -0.510584 0.463162 -0.582836 4 6 0 -1.255022 1.534865 0.143264 5 6 0 -2.707065 1.117221 0.432238 6 6 0 -2.787719 -0.363064 0.834543 7 1 0 -3.121918 -1.403170 -1.051799 8 1 0 -0.808926 -1.262816 -1.907065 9 1 0 -0.731137 1.770818 1.092240 10 1 0 -3.128982 1.752253 1.231760 11 1 0 -3.822970 -0.625200 1.117172 12 1 0 -2.100609 -2.293217 0.086369 13 1 0 -2.165537 -0.535494 1.733920 14 1 0 -3.330557 1.291738 -0.465495 15 1 0 -1.239259 2.468896 -0.453418 16 6 0 1.991327 1.330591 -0.615374 17 6 0 0.860154 0.397457 -0.829456 18 6 0 1.212663 -0.989870 -0.892001 19 6 0 1.438490 -1.562033 0.471600 20 6 0 2.247294 -0.479764 1.262703 21 6 0 2.938030 0.601612 0.392144 22 1 0 2.536179 1.565265 -1.547376 23 1 0 1.815241 -1.377951 -1.700353 24 1 0 0.505059 -1.791373 1.015697 25 1 0 1.551354 0.025262 1.958408 26 1 0 3.756702 0.126493 -0.179346 27 1 0 1.643195 2.293942 -0.202163 28 1 0 3.406448 1.348749 1.055445 29 1 0 3.010651 -0.980793 1.881655 30 1 0 2.005574 -2.507055 0.413063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7317465 0.6673663 0.5967186 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 416.6024309820 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006177 -0.001990 -0.001366 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903760123178E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 -0.000065669 -0.000141964 -0.000002434 2 6 0.000739279 -0.000060181 -0.000426266 3 6 -0.000591724 0.000155485 0.000362299 4 6 0.000127737 -0.000137790 0.000030734 5 6 0.000051978 -0.000039865 -0.000250443 6 6 -0.000105125 -0.000060494 0.000129419 7 1 -0.000038976 0.000031614 0.000005971 8 1 -0.000013711 0.000096272 -0.000015437 9 1 0.000022145 -0.000076152 -0.000037190 10 1 0.000086025 0.000029491 0.000043878 11 1 -0.000021980 -0.000010162 0.000010970 12 1 0.000110431 0.000117961 -0.000000175 13 1 -0.000021755 0.000026370 0.000054839 14 1 0.000003326 -0.000033972 0.000064363 15 1 -0.000064042 0.000057623 -0.000030037 16 6 -0.000003626 0.000163769 -0.000279870 17 6 0.000306041 0.000699980 0.000420889 18 6 0.000161642 -0.000603551 0.000507049 19 6 -0.000095838 -0.000270371 -0.000266062 20 6 -0.000171685 -0.000034660 -0.000123878 21 6 0.000016191 0.000053437 -0.000079025 22 1 -0.000087724 -0.000067148 -0.000030790 23 1 -0.000181525 0.000025471 -0.000180634 24 1 -0.000193364 0.000102542 0.000006441 25 1 -0.000000300 -0.000014834 -0.000005667 26 1 0.000020649 -0.000032959 0.000006563 27 1 0.000019684 -0.000001892 0.000067964 28 1 0.000002342 0.000001693 0.000022656 29 1 -0.000027950 0.000032066 0.000020439 30 1 0.000017524 -0.000007780 -0.000026567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739279 RMS 0.000192390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772750 RMS 0.000127426 Search for a saddle point. Step number 38 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 23 24 25 26 27 28 29 30 32 34 35 37 38 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 0 0 0 Eigenvalues --- -0.08476 0.00089 0.00120 0.00161 0.00335 Eigenvalues --- 0.00813 0.01016 0.01487 0.01888 0.02253 Eigenvalues --- 0.02579 0.02914 0.03044 0.03057 0.03080 Eigenvalues --- 0.03148 0.03177 0.03307 0.03334 0.03382 Eigenvalues --- 0.03419 0.03879 0.04052 0.04117 0.04537 Eigenvalues --- 0.04693 0.05824 0.05904 0.06501 0.06664 Eigenvalues --- 0.06795 0.06838 0.06874 0.07278 0.07382 Eigenvalues --- 0.07397 0.07477 0.07659 0.08435 0.08811 Eigenvalues --- 0.08988 0.09512 0.09584 0.09720 0.10111 Eigenvalues --- 0.11459 0.12907 0.14345 0.14599 0.15767 Eigenvalues --- 0.16454 0.16811 0.23496 0.24187 0.24496 Eigenvalues --- 0.24554 0.25059 0.25252 0.25402 0.25408 Eigenvalues --- 0.25432 0.25433 0.25455 0.25473 0.25607 Eigenvalues --- 0.26125 0.26943 0.27024 0.27080 0.27453 Eigenvalues --- 0.27498 0.31518 0.31827 0.34596 0.34674 Eigenvalues --- 0.34800 0.35072 0.38041 0.38937 0.41224 Eigenvalues --- 0.43094 0.47641 0.49266 0.76761 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35315 -0.30345 -0.26709 -0.23450 0.21883 D65 D23 D18 D67 D17 1 -0.20089 0.18101 -0.17677 0.16780 -0.16129 RFO step: Lambda0=2.806548128D-06 Lambda=-2.37884068D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00614463 RMS(Int)= 0.00002256 Iteration 2 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82878 -0.00013 0.00000 -0.00065 -0.00065 2.82813 R2 2.90819 -0.00023 0.00000 -0.00039 -0.00039 2.90780 R3 2.09786 -0.00003 0.00000 0.00008 0.00008 2.09794 R4 2.09779 -0.00014 0.00000 -0.00064 -0.00064 2.09715 R5 2.65121 0.00015 0.00000 0.00104 0.00104 2.65225 R6 2.05196 -0.00004 0.00000 0.00023 0.00023 2.05220 R7 2.82194 0.00012 0.00000 0.00054 0.00054 2.82247 R8 2.63484 0.00023 0.00000 -0.00063 -0.00063 2.63421 R9 2.90696 0.00012 0.00000 0.00016 0.00016 2.90712 R10 2.09639 0.00001 0.00000 0.00031 0.00031 2.09670 R11 2.09469 0.00003 0.00000 -0.00023 -0.00023 2.09446 R12 2.90280 -0.00005 0.00000 0.00000 0.00000 2.90280 R13 2.08771 0.00001 0.00000 -0.00028 -0.00028 2.08743 R14 2.09165 0.00004 0.00000 0.00033 0.00033 2.09198 R15 2.08756 -0.00002 0.00000 -0.00012 -0.00012 2.08744 R16 2.09216 -0.00003 0.00000 -0.00008 -0.00008 2.09207 R17 2.80045 0.00019 0.00000 0.00012 0.00013 2.80057 R18 2.95351 0.00008 0.00000 -0.00043 -0.00043 2.95308 R19 2.08775 -0.00001 0.00000 0.00022 0.00022 2.08798 R20 2.08726 -0.00003 0.00000 -0.00018 -0.00018 2.08707 R21 2.70756 0.00077 0.00000 0.00196 0.00196 2.70952 R22 2.82688 0.00052 0.00000 0.00127 0.00127 2.82815 R23 2.04155 -0.00006 0.00000 -0.00020 -0.00020 2.04135 R24 2.95868 0.00014 0.00000 0.00024 0.00024 2.95892 R25 2.08721 -0.00019 0.00000 -0.00072 -0.00072 2.08650 R26 2.08562 -0.00001 0.00000 -0.00014 -0.00014 2.08548 R27 2.93021 -0.00001 0.00000 -0.00041 -0.00041 2.92980 R28 2.09017 0.00000 0.00000 -0.00007 -0.00007 2.09010 R29 2.08457 0.00000 0.00000 0.00008 0.00008 2.08465 R30 2.08946 0.00000 0.00000 0.00025 0.00025 2.08971 R31 2.08522 -0.00001 0.00000 -0.00002 -0.00002 2.08519 A1 1.96599 -0.00005 0.00000 -0.00037 -0.00038 1.96562 A2 1.91219 0.00001 0.00000 -0.00066 -0.00066 1.91153 A3 1.90677 0.00005 0.00000 0.00118 0.00118 1.90796 A4 1.91438 0.00001 0.00000 0.00002 0.00002 1.91440 A5 1.91615 -0.00001 0.00000 0.00001 0.00001 1.91617 A6 1.84438 -0.00001 0.00000 -0.00017 -0.00017 1.84422 A7 2.10079 0.00037 0.00000 0.00281 0.00280 2.10359 A8 2.01134 -0.00010 0.00000 -0.00031 -0.00031 2.01103 A9 2.15256 -0.00026 0.00000 -0.00285 -0.00284 2.14971 A10 2.16378 -0.00050 0.00000 -0.00272 -0.00274 2.16104 A11 1.88498 0.00063 0.00000 0.00077 0.00077 1.88575 A12 2.22675 -0.00013 0.00000 0.00131 0.00131 2.22807 A13 1.94664 0.00017 0.00000 -0.00004 -0.00007 1.94658 A14 1.91045 -0.00005 0.00000 -0.00117 -0.00116 1.90929 A15 1.91337 -0.00006 0.00000 0.00112 0.00113 1.91449 A16 1.92070 -0.00008 0.00000 -0.00121 -0.00121 1.91950 A17 1.92124 -0.00001 0.00000 0.00125 0.00126 1.92250 A18 1.84890 0.00002 0.00000 0.00005 0.00005 1.84895 A19 1.93949 0.00003 0.00000 -0.00172 -0.00174 1.93775 A20 1.91812 0.00002 0.00000 0.00112 0.00113 1.91925 A21 1.91405 -0.00001 0.00000 -0.00022 -0.00022 1.91382 A22 1.92233 0.00002 0.00000 0.00140 0.00140 1.92373 A23 1.91217 -0.00004 0.00000 -0.00028 -0.00027 1.91190 A24 1.85585 -0.00001 0.00000 -0.00024 -0.00024 1.85562 A25 1.94027 -0.00004 0.00000 -0.00072 -0.00072 1.93955 A26 1.91892 -0.00001 0.00000 0.00012 0.00012 1.91905 A27 1.91269 0.00001 0.00000 0.00000 -0.00001 1.91269 A28 1.92291 -0.00001 0.00000 0.00049 0.00049 1.92340 A29 1.91064 0.00003 0.00000 -0.00009 -0.00009 1.91054 A30 1.85653 0.00001 0.00000 0.00025 0.00025 1.85678 A31 1.83567 0.00016 0.00000 0.00164 0.00164 1.83731 A32 1.96961 0.00000 0.00000 -0.00049 -0.00049 1.96912 A33 1.94191 -0.00008 0.00000 -0.00043 -0.00043 1.94148 A34 1.92214 -0.00016 0.00000 -0.00190 -0.00190 1.92024 A35 1.93538 0.00004 0.00000 0.00100 0.00100 1.93638 A36 1.86061 0.00004 0.00000 0.00017 0.00017 1.86078 A37 2.33948 -0.00027 0.00000 -0.00082 -0.00082 2.33866 A38 1.87049 0.00040 0.00000 -0.00178 -0.00178 1.86871 A39 2.01330 -0.00019 0.00000 0.00130 0.00130 2.01460 A40 1.94733 0.00001 0.00000 -0.00003 -0.00004 1.94729 A41 2.11498 0.00009 0.00000 -0.00025 -0.00025 2.11472 A42 2.04930 -0.00022 0.00000 -0.00271 -0.00271 2.04659 A43 1.84854 0.00008 0.00000 0.00160 0.00159 1.85013 A44 1.98327 0.00006 0.00000 -0.00023 -0.00023 1.98305 A45 1.93555 -0.00004 0.00000 -0.00005 -0.00005 1.93551 A46 1.90837 -0.00011 0.00000 -0.00131 -0.00131 1.90706 A47 1.93185 -0.00001 0.00000 -0.00014 -0.00014 1.93171 A48 1.85727 0.00001 0.00000 0.00008 0.00008 1.85734 A49 2.01364 -0.00002 0.00000 0.00084 0.00083 2.01447 A50 1.88431 -0.00001 0.00000 -0.00026 -0.00025 1.88405 A51 1.90396 0.00003 0.00000 -0.00015 -0.00014 1.90381 A52 1.89125 0.00001 0.00000 0.00029 0.00029 1.89154 A53 1.90023 -0.00002 0.00000 -0.00080 -0.00079 1.89944 A54 1.86489 0.00000 0.00000 0.00004 0.00004 1.86492 A55 2.00134 0.00019 0.00000 0.00171 0.00170 2.00305 A56 1.89201 -0.00005 0.00000 -0.00076 -0.00076 1.89125 A57 1.90585 -0.00006 0.00000 -0.00026 -0.00026 1.90560 A58 1.89688 -0.00009 0.00000 -0.00102 -0.00102 1.89587 A59 1.90055 -0.00002 0.00000 0.00017 0.00017 1.90073 A60 1.86224 0.00004 0.00000 0.00004 0.00004 1.86228 D1 -0.01810 0.00003 0.00000 0.00312 0.00311 -0.01499 D2 -2.96094 0.00002 0.00000 0.00532 0.00532 -2.95562 D3 2.11787 0.00002 0.00000 0.00241 0.00241 2.12028 D4 -0.82496 0.00001 0.00000 0.00461 0.00461 -0.82035 D5 -2.15247 0.00004 0.00000 0.00251 0.00251 -2.14996 D6 1.18789 0.00003 0.00000 0.00471 0.00471 1.19259 D7 0.73402 0.00004 0.00000 -0.00296 -0.00296 0.73105 D8 2.86812 0.00000 0.00000 -0.00275 -0.00275 2.86537 D9 -1.38040 0.00002 0.00000 -0.00238 -0.00237 -1.38277 D10 -1.40073 0.00006 0.00000 -0.00187 -0.00188 -1.40260 D11 0.73337 0.00002 0.00000 -0.00166 -0.00166 0.73171 D12 2.76805 0.00003 0.00000 -0.00129 -0.00129 2.76676 D13 2.86308 0.00006 0.00000 -0.00169 -0.00169 2.86139 D14 -1.28600 0.00002 0.00000 -0.00148 -0.00148 -1.28748 D15 0.74867 0.00004 0.00000 -0.00111 -0.00111 0.74757 D16 -0.39521 -0.00001 0.00000 0.00506 0.00506 -0.39015 D17 2.62229 -0.00004 0.00000 0.00004 0.00005 2.62234 D18 2.53095 0.00003 0.00000 0.00305 0.00305 2.53400 D19 -0.73473 0.00000 0.00000 -0.00197 -0.00196 -0.73669 D20 0.03616 -0.00001 0.00000 -0.01218 -0.01218 0.02398 D21 2.16591 -0.00003 0.00000 -0.01455 -0.01454 2.15137 D22 -2.09628 -0.00007 0.00000 -0.01451 -0.01450 -2.11078 D23 -2.95635 -0.00002 0.00000 -0.00602 -0.00602 -2.96237 D24 -0.82660 -0.00004 0.00000 -0.00838 -0.00838 -0.83498 D25 1.19440 -0.00008 0.00000 -0.00835 -0.00835 1.18606 D26 -3.13056 -0.00002 0.00000 0.00151 0.00152 -3.12904 D27 -0.38570 -0.00019 0.00000 -0.00234 -0.00234 -0.38803 D28 -0.11885 -0.00008 0.00000 -0.00412 -0.00412 -0.12297 D29 2.62602 -0.00025 0.00000 -0.00798 -0.00798 2.61804 D30 0.68790 -0.00004 0.00000 0.01077 0.01078 0.69868 D31 2.82018 0.00001 0.00000 0.01216 0.01216 2.83234 D32 -1.42883 0.00001 0.00000 0.01240 0.01240 -1.41643 D33 -1.43593 -0.00003 0.00000 0.01312 0.01313 -1.42280 D34 0.69635 0.00002 0.00000 0.01451 0.01451 0.71086 D35 2.73053 0.00002 0.00000 0.01475 0.01475 2.74528 D36 2.81579 0.00000 0.00000 0.01303 0.01304 2.82883 D37 -1.33511 0.00005 0.00000 0.01442 0.01442 -1.32069 D38 0.69906 0.00004 0.00000 0.01466 0.01466 0.71372 D39 -1.08954 0.00000 0.00000 -0.00407 -0.00406 -1.09360 D40 3.06186 0.00003 0.00000 -0.00406 -0.00406 3.05780 D41 1.02608 0.00001 0.00000 -0.00460 -0.00459 1.02148 D42 3.06381 -0.00005 0.00000 -0.00529 -0.00528 3.05853 D43 0.93202 -0.00002 0.00000 -0.00529 -0.00528 0.92674 D44 -1.10376 -0.00004 0.00000 -0.00582 -0.00582 -1.10958 D45 1.02829 -0.00003 0.00000 -0.00565 -0.00565 1.02264 D46 -1.10350 0.00001 0.00000 -0.00565 -0.00565 -1.10915 D47 -3.13928 -0.00002 0.00000 -0.00618 -0.00619 3.13772 D48 2.05257 0.00002 0.00000 0.00001 0.00001 2.05259 D49 -0.66818 0.00011 0.00000 0.00466 0.00466 -0.66352 D50 -2.13475 -0.00007 0.00000 -0.00153 -0.00153 -2.13628 D51 1.42769 0.00001 0.00000 0.00312 0.00312 1.43080 D52 -0.04411 -0.00008 0.00000 -0.00195 -0.00195 -0.04606 D53 -2.76486 0.00000 0.00000 0.00269 0.00269 -2.76216 D54 -0.40146 0.00003 0.00000 -0.00100 -0.00100 -0.40246 D55 1.72127 0.00000 0.00000 -0.00173 -0.00173 1.71954 D56 -2.53941 -0.00002 0.00000 -0.00223 -0.00223 -2.54164 D57 -2.52846 0.00003 0.00000 -0.00036 -0.00035 -2.52882 D58 -0.40573 -0.00001 0.00000 -0.00108 -0.00108 -0.40681 D59 1.61678 -0.00003 0.00000 -0.00159 -0.00159 1.61519 D60 1.69953 0.00006 0.00000 0.00001 0.00001 1.69954 D61 -2.46092 0.00002 0.00000 -0.00072 -0.00072 -2.46164 D62 -0.43841 0.00000 0.00000 -0.00122 -0.00122 -0.43963 D63 -1.45421 -0.00013 0.00000 -0.00102 -0.00102 -1.45523 D64 2.30024 0.00015 0.00000 0.00468 0.00468 2.30492 D65 1.37496 -0.00031 0.00000 -0.00444 -0.00445 1.37051 D66 -1.15377 -0.00003 0.00000 0.00125 0.00125 -1.15252 D67 -0.73220 0.00008 0.00000 -0.00282 -0.00282 -0.73502 D68 1.36298 0.00004 0.00000 -0.00350 -0.00350 1.35948 D69 -2.82899 0.00007 0.00000 -0.00359 -0.00359 -2.83258 D70 1.82176 -0.00007 0.00000 -0.00737 -0.00737 1.81439 D71 -2.36624 -0.00011 0.00000 -0.00805 -0.00805 -2.37430 D72 -0.27503 -0.00008 0.00000 -0.00815 -0.00814 -0.28317 D73 -0.30520 0.00004 0.00000 0.00700 0.00700 -0.29820 D74 1.81273 0.00003 0.00000 0.00774 0.00774 1.82047 D75 -2.45001 0.00005 0.00000 0.00757 0.00757 -2.44244 D76 -2.44866 -0.00002 0.00000 0.00705 0.00706 -2.44160 D77 -0.33072 -0.00003 0.00000 0.00779 0.00779 -0.32293 D78 1.68972 -0.00002 0.00000 0.00762 0.00762 1.69735 D79 1.79400 0.00003 0.00000 0.00783 0.00783 1.80183 D80 -2.37125 0.00003 0.00000 0.00857 0.00857 -2.36268 D81 -0.35080 0.00004 0.00000 0.00840 0.00840 -0.34241 D82 0.92361 -0.00003 0.00000 -0.00560 -0.00561 0.91800 D83 -1.19646 -0.00002 0.00000 -0.00502 -0.00502 -1.20148 D84 3.06442 0.00001 0.00000 -0.00461 -0.00461 3.05980 D85 -1.19057 -0.00001 0.00000 -0.00606 -0.00606 -1.19663 D86 2.97254 0.00000 0.00000 -0.00547 -0.00547 2.96707 D87 0.95024 0.00002 0.00000 -0.00506 -0.00506 0.94517 D88 3.07039 -0.00001 0.00000 -0.00583 -0.00583 3.06456 D89 0.95032 0.00000 0.00000 -0.00525 -0.00524 0.94508 D90 -1.07199 0.00002 0.00000 -0.00483 -0.00484 -1.07682 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.030728 0.001800 NO RMS Displacement 0.006144 0.001200 NO Predicted change in Energy=-1.054015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099615 -0.034334 0.329475 2 6 0 -1.202438 0.706221 1.018763 3 6 0 -1.662541 1.932097 0.513415 4 6 0 -0.857118 2.818071 -0.379417 5 6 0 0.515908 2.201326 -0.697288 6 6 0 0.398810 0.688160 -0.934369 7 1 0 0.745586 -0.181303 1.034130 8 1 0 -1.463262 0.334777 2.005345 9 1 0 -1.417305 3.001085 -1.319496 10 1 0 0.954572 2.693817 -1.583413 11 1 0 1.374579 0.274095 -1.245206 12 1 0 -0.450639 -1.053568 0.065809 13 1 0 -0.301478 0.498858 -1.770660 14 1 0 1.212868 2.391924 0.141420 15 1 0 -0.728830 3.810737 0.096579 16 6 0 -4.039180 3.095507 0.599446 17 6 0 -3.009236 2.059750 0.849937 18 6 0 -3.510714 0.737739 1.087907 19 6 0 -3.902095 0.059818 -0.187645 20 6 0 -4.645028 1.141936 -1.041329 21 6 0 -5.136618 2.385893 -0.257362 22 1 0 -4.483502 3.491975 1.530153 23 1 0 -4.094847 0.511433 1.967952 24 1 0 -3.044122 -0.331423 -0.762022 25 1 0 -3.955360 1.481143 -1.836696 26 1 0 -5.958336 2.077416 0.415297 27 1 0 -3.614146 3.959951 0.059212 28 1 0 -5.565452 3.111068 -0.969960 29 1 0 -5.508150 0.674199 -1.544502 30 1 0 -4.563179 -0.801242 0.010988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496582 0.000000 3 C 2.518615 1.403511 0.000000 4 C 3.035219 2.556182 1.493588 0.000000 5 C 2.535998 2.851821 2.506776 1.538380 0.000000 6 C 1.538742 2.525677 2.809381 2.534136 1.536096 7 H 1.110182 2.140732 3.246025 3.682800 2.954231 8 H 2.191875 1.085976 2.194766 3.495891 3.834755 9 H 3.697186 3.283295 2.135987 1.109528 2.182675 10 H 3.494747 3.921040 3.438922 2.178822 1.104623 11 H 2.178990 3.457355 3.881471 3.493118 2.179851 12 H 1.109764 2.137798 3.253191 3.918295 3.480067 13 H 2.176146 2.938641 3.020541 2.760986 2.172245 14 H 2.764905 3.073277 2.935609 2.176629 1.107028 15 H 3.903168 3.273033 2.138891 1.108339 2.183987 16 C 5.038745 3.732508 2.647515 3.340758 4.819740 17 C 3.622425 2.263860 1.393962 2.591906 3.852348 18 C 3.578674 2.309526 2.274264 3.677281 4.641410 19 C 3.838637 3.026781 3.002085 4.112982 4.936045 20 C 4.891165 4.035499 3.454970 4.194738 5.279766 21 C 5.619011 4.464030 3.587373 4.302999 5.672623 22 H 5.752820 4.334434 3.380058 4.153464 5.623287 23 H 4.352511 3.050399 3.170186 4.616667 5.587334 24 H 3.154323 2.764001 2.942623 3.853400 4.369533 25 H 4.675012 4.041377 3.314122 3.675615 4.670027 26 H 6.228280 4.986272 4.299372 5.215609 6.570315 27 H 5.327221 4.162190 2.850834 3.016204 4.552186 28 H 6.438747 5.364159 4.338559 4.754262 6.155073 29 H 5.767674 5.011039 4.539388 5.252211 6.272094 30 H 4.540152 3.818721 4.017123 5.194876 5.942574 6 7 8 9 10 6 C 0.000000 7 H 2.179726 0.000000 8 H 3.497729 2.467510 0.000000 9 H 2.965842 4.510571 4.262145 0.000000 10 H 2.180090 3.893780 4.928506 2.406214 0.000000 11 H 1.104625 2.407985 4.315449 3.903411 2.479082 12 H 2.180719 1.769024 2.591275 4.392462 4.328677 13 H 1.107078 3.070148 3.954096 2.776646 2.535857 14 H 2.173206 2.763472 3.855871 3.069717 1.770001 15 H 3.476336 4.357670 4.032998 1.770537 2.627494 16 C 5.276708 5.815532 4.029086 3.250458 5.464776 17 C 4.084089 4.376635 2.588539 2.850753 4.694146 18 C 4.401867 4.354724 2.279502 3.911609 5.558864 19 C 4.410237 4.811633 3.291309 4.013268 5.698538 20 C 5.065338 5.925978 4.478545 3.735239 5.835899 21 C 5.829374 6.546662 4.777077 3.916616 6.241461 22 H 6.145909 6.409553 4.394946 4.214621 6.316961 23 H 5.352350 4.978122 2.637773 4.916799 6.547643 24 H 3.594862 4.196497 3.255958 3.750056 5.080976 25 H 4.516837 5.753631 4.720804 3.003239 5.063809 26 H 6.645670 7.101221 5.076489 4.948094 7.222402 27 H 5.272156 6.091610 4.642803 2.765206 5.017419 28 H 6.437715 7.394951 5.778252 4.164300 6.562099 29 H 5.938403 6.818390 5.392378 4.711692 6.771052 30 H 5.266246 5.441886 3.857134 5.111204 6.723327 11 12 13 14 15 11 H 0.000000 12 H 2.610147 0.000000 13 H 1.770816 2.409334 0.000000 14 H 2.536549 3.826798 3.087555 0.000000 15 H 4.328112 4.872350 3.825932 2.405251 0.000000 16 C 6.377452 5.511553 5.131315 5.318724 3.423864 17 C 5.176487 4.105365 4.078709 4.294007 2.972163 18 C 5.433642 3.690193 4.304377 5.093564 4.262033 19 C 5.385874 3.635438 3.957667 5.631150 4.921360 20 C 6.085260 4.861984 4.451056 6.105433 4.873801 21 C 6.916012 5.821747 5.406436 6.362000 4.645864 22 H 7.237021 6.250619 6.110927 5.965511 4.031662 23 H 6.347861 4.398594 5.326071 5.919823 5.071244 24 H 4.486094 2.816550 3.037896 5.133692 4.822371 25 H 5.496825 4.725183 3.784191 5.608302 4.424371 26 H 7.731810 6.345071 6.266601 7.183321 5.518489 27 H 6.338329 5.928169 5.128485 5.075976 2.889413 28 H 7.502547 6.676700 5.930783 6.906371 5.001995 29 H 6.900842 5.581818 5.214530 7.138977 5.947514 30 H 6.163712 4.120638 4.798606 6.601215 5.998325 16 17 18 19 20 16 C 0.000000 17 C 1.481999 0.000000 18 C 2.465145 1.433815 0.000000 19 C 3.139062 2.423531 1.496593 0.000000 20 C 2.622143 2.663661 2.446159 1.565792 0.000000 21 C 1.562703 2.420379 2.677635 2.634300 1.550386 22 H 1.104909 2.165045 2.954270 3.881825 3.487304 23 H 2.924610 2.196769 1.080234 2.210817 3.123461 24 H 3.819369 2.883980 2.187020 1.104127 2.193558 25 H 2.923693 2.906533 3.050191 2.177698 1.106034 26 H 2.180271 2.981010 2.870191 2.943190 2.172938 27 H 1.104432 2.145210 3.384016 3.918532 3.196110 28 H 2.189243 3.309311 3.753593 3.562149 2.174800 29 H 3.552059 3.727957 3.305052 2.190420 1.103150 30 H 3.975614 3.362120 2.153114 1.103590 2.211337 21 22 23 24 25 21 C 0.000000 22 H 2.201178 0.000000 23 H 3.090455 3.037490 0.000000 24 H 3.466559 4.684469 3.044206 0.000000 25 H 2.169848 3.957025 3.928758 2.295795 0.000000 26 H 1.105825 2.327878 2.887150 3.959953 3.072283 27 H 2.212645 1.771567 3.970723 4.406273 3.139328 28 H 1.103437 2.750685 4.189524 4.272129 2.449548 29 H 2.173630 4.294563 3.789625 2.773983 1.774174 30 H 3.249412 4.554769 2.402532 1.767995 2.998777 26 27 28 29 30 26 H 0.000000 27 H 3.027534 0.000000 28 H 1.772493 2.363767 0.000000 29 H 2.452040 4.117684 2.504340 0.000000 30 H 3.224376 4.855095 4.156078 2.342957 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309813 -1.275665 -0.307893 2 6 0 -1.085294 -0.749374 -0.988577 3 6 0 -0.510173 0.464813 -0.582585 4 6 0 -1.253641 1.532665 0.150732 5 6 0 -2.708353 1.117575 0.430250 6 6 0 -2.791456 -0.362436 0.833054 7 1 0 -3.122654 -1.403380 -1.053199 8 1 0 -0.812856 -1.257501 -1.908863 9 1 0 -0.732934 1.755306 1.104853 10 1 0 -3.136139 1.754222 1.225153 11 1 0 -3.827432 -0.623901 1.113386 12 1 0 -2.102437 -2.292052 0.086480 13 1 0 -2.171181 -0.535069 1.733653 14 1 0 -3.325027 1.290831 -0.472638 15 1 0 -1.230814 2.473241 -0.435110 16 6 0 1.991613 1.330420 -0.616134 17 6 0 0.859834 0.398119 -0.831103 18 6 0 1.209489 -0.991102 -0.891375 19 6 0 1.437596 -1.560814 0.473610 20 6 0 2.254375 -0.481577 1.260900 21 6 0 2.940547 0.601002 0.388613 22 1 0 2.536275 1.565418 -1.548305 23 1 0 1.813537 -1.381057 -1.697580 24 1 0 0.505236 -1.783467 1.021539 25 1 0 1.564666 0.022342 1.963523 26 1 0 3.757439 0.126130 -0.185872 27 1 0 1.643595 2.293468 -0.202380 28 1 0 3.411049 1.348066 1.050502 29 1 0 3.022018 -0.985379 1.872332 30 1 0 1.999306 -2.508984 0.415577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7332919 0.6664938 0.5960847 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 416.5426569345 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000287 -0.000219 0.000194 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903657998597E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.000012848 0.000006678 -0.000001038 2 6 -0.000162654 0.000076409 -0.000029835 3 6 0.000026660 -0.000138110 -0.000001158 4 6 0.000005100 0.000021060 0.000015966 5 6 -0.000001450 -0.000004421 0.000026358 6 6 -0.000010479 0.000015115 -0.000011621 7 1 0.000002451 0.000001742 0.000003608 8 1 0.000026272 0.000021666 0.000019990 9 1 0.000001370 -0.000002821 -0.000001305 10 1 0.000003355 -0.000000704 0.000000759 11 1 -0.000000147 -0.000000513 -0.000009075 12 1 -0.000003948 -0.000009731 -0.000000047 13 1 -0.000004888 0.000000666 0.000002568 14 1 -0.000005873 -0.000001573 0.000001971 15 1 0.000002066 0.000003816 -0.000006683 16 6 -0.000003068 -0.000007532 0.000009325 17 6 0.000042476 -0.000009971 -0.000053610 18 6 0.000049832 -0.000008057 -0.000012006 19 6 -0.000009139 0.000030666 0.000012014 20 6 0.000024331 0.000018866 0.000011992 21 6 -0.000002160 -0.000022829 0.000012279 22 1 -0.000002076 0.000001131 0.000001072 23 1 0.000001654 0.000005205 0.000012376 24 1 0.000011011 -0.000001578 -0.000005821 25 1 0.000000983 0.000003092 0.000004409 26 1 -0.000003656 0.000004308 -0.000001680 27 1 -0.000004944 0.000005941 0.000002041 28 1 -0.000000506 -0.000000803 -0.000004797 29 1 0.000000199 -0.000001474 -0.000002332 30 1 0.000004381 -0.000006244 0.000004279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162654 RMS 0.000027522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139402 RMS 0.000023182 Search for a saddle point. Step number 39 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 16 20 21 23 24 25 26 27 28 29 30 32 33 34 35 37 38 39 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 0 0 0 0 Eigenvalues --- -0.08736 0.00064 0.00128 0.00176 0.00314 Eigenvalues --- 0.00849 0.01012 0.01489 0.01927 0.02258 Eigenvalues --- 0.02574 0.02918 0.03042 0.03057 0.03079 Eigenvalues --- 0.03148 0.03176 0.03306 0.03334 0.03382 Eigenvalues --- 0.03419 0.03868 0.04051 0.04118 0.04531 Eigenvalues --- 0.04685 0.05845 0.05905 0.06503 0.06664 Eigenvalues --- 0.06792 0.06838 0.06874 0.07289 0.07382 Eigenvalues --- 0.07398 0.07477 0.07675 0.08433 0.08817 Eigenvalues --- 0.09007 0.09514 0.09587 0.09724 0.10093 Eigenvalues --- 0.11567 0.12900 0.14364 0.14604 0.15790 Eigenvalues --- 0.16427 0.16812 0.23466 0.24191 0.24496 Eigenvalues --- 0.24555 0.25062 0.25252 0.25402 0.25407 Eigenvalues --- 0.25432 0.25433 0.25455 0.25473 0.25609 Eigenvalues --- 0.26127 0.26891 0.27025 0.27080 0.27452 Eigenvalues --- 0.27498 0.31517 0.31821 0.34598 0.34680 Eigenvalues --- 0.34802 0.35062 0.38063 0.38953 0.41208 Eigenvalues --- 0.43130 0.47664 0.49342 0.76757 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35516 -0.31139 -0.25944 -0.23901 0.22375 D65 D23 D67 D64 D17 1 -0.21064 0.18508 0.16704 -0.15978 -0.15941 RFO step: Lambda0=2.492500792D-07 Lambda=-5.19966812D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092019 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82813 0.00000 0.00000 0.00013 0.00013 2.82826 R2 2.90780 0.00001 0.00000 0.00005 0.00005 2.90785 R3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 R4 2.09715 0.00001 0.00000 0.00003 0.00003 2.09718 R5 2.65225 -0.00014 0.00000 -0.00051 -0.00051 2.65174 R6 2.05220 0.00000 0.00000 0.00005 0.00005 2.05224 R7 2.82247 -0.00001 0.00000 0.00002 0.00002 2.82249 R8 2.63421 -0.00011 0.00000 0.00014 0.00014 2.63434 R9 2.90712 -0.00002 0.00000 -0.00004 -0.00004 2.90708 R10 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 R11 2.09446 0.00000 0.00000 -0.00003 -0.00003 2.09442 R12 2.90280 0.00000 0.00000 0.00001 0.00001 2.90281 R13 2.08743 0.00000 0.00000 -0.00001 -0.00001 2.08742 R14 2.09198 0.00000 0.00000 -0.00002 -0.00002 2.09196 R15 2.08744 0.00000 0.00000 0.00000 0.00000 2.08743 R16 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 R17 2.80057 0.00000 0.00000 0.00001 0.00001 2.80058 R18 2.95308 -0.00001 0.00000 0.00011 0.00011 2.95319 R19 2.08798 0.00000 0.00000 0.00001 0.00001 2.08799 R20 2.08707 0.00000 0.00000 -0.00003 -0.00003 2.08704 R21 2.70952 -0.00004 0.00000 -0.00026 -0.00026 2.70926 R22 2.82815 -0.00004 0.00000 -0.00007 -0.00007 2.82808 R23 2.04135 0.00001 0.00000 0.00004 0.00004 2.04139 R24 2.95892 -0.00001 0.00000 0.00001 0.00001 2.95893 R25 2.08650 0.00001 0.00000 0.00007 0.00007 2.08656 R26 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 R27 2.92980 -0.00001 0.00000 0.00000 0.00000 2.92981 R28 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 R29 2.08465 0.00000 0.00000 0.00001 0.00001 2.08466 R30 2.08971 0.00000 0.00000 -0.00003 -0.00003 2.08967 R31 2.08519 0.00000 0.00000 0.00002 0.00002 2.08522 A1 1.96562 -0.00001 0.00000 -0.00007 -0.00007 1.96554 A2 1.91153 0.00000 0.00000 0.00002 0.00002 1.91155 A3 1.90796 0.00000 0.00000 -0.00005 -0.00005 1.90791 A4 1.91440 0.00000 0.00000 0.00000 0.00000 1.91440 A5 1.91617 0.00001 0.00000 0.00009 0.00009 1.91626 A6 1.84422 0.00000 0.00000 0.00002 0.00002 1.84424 A7 2.10359 -0.00002 0.00000 -0.00005 -0.00005 2.10353 A8 2.01103 0.00001 0.00000 -0.00012 -0.00012 2.01091 A9 2.14971 0.00001 0.00000 0.00008 0.00008 2.14979 A10 2.16104 0.00007 0.00000 0.00017 0.00017 2.16121 A11 1.88575 -0.00013 0.00000 0.00006 0.00006 1.88581 A12 2.22807 0.00006 0.00000 -0.00010 -0.00010 2.22797 A13 1.94658 -0.00003 0.00000 -0.00034 -0.00034 1.94624 A14 1.90929 0.00001 0.00000 0.00008 0.00008 1.90937 A15 1.91449 0.00001 0.00000 0.00016 0.00016 1.91465 A16 1.91950 0.00000 0.00000 -0.00001 -0.00001 1.91949 A17 1.92250 0.00001 0.00000 0.00014 0.00014 1.92264 A18 1.84895 0.00000 0.00000 -0.00001 -0.00001 1.84894 A19 1.93775 -0.00001 0.00000 -0.00035 -0.00035 1.93740 A20 1.91925 0.00000 0.00000 0.00010 0.00010 1.91935 A21 1.91382 0.00000 0.00000 0.00007 0.00007 1.91389 A22 1.92373 0.00000 0.00000 0.00009 0.00009 1.92382 A23 1.91190 0.00001 0.00000 0.00008 0.00008 1.91198 A24 1.85562 0.00000 0.00000 0.00003 0.00003 1.85565 A25 1.93955 0.00000 0.00000 -0.00021 -0.00021 1.93934 A26 1.91905 0.00000 0.00000 0.00007 0.00007 1.91912 A27 1.91269 0.00000 0.00000 0.00003 0.00003 1.91272 A28 1.92340 0.00000 0.00000 0.00009 0.00009 1.92349 A29 1.91054 0.00000 0.00000 0.00006 0.00006 1.91060 A30 1.85678 0.00000 0.00000 -0.00004 -0.00004 1.85675 A31 1.83731 -0.00002 0.00000 -0.00018 -0.00018 1.83712 A32 1.96912 0.00000 0.00000 -0.00003 -0.00003 1.96909 A33 1.94148 0.00002 0.00000 0.00026 0.00026 1.94174 A34 1.92024 0.00001 0.00000 -0.00002 -0.00002 1.92022 A35 1.93638 0.00000 0.00000 0.00001 0.00001 1.93638 A36 1.86078 -0.00001 0.00000 -0.00003 -0.00003 1.86075 A37 2.33866 0.00009 0.00000 0.00035 0.00035 2.33901 A38 1.86871 -0.00012 0.00000 0.00017 0.00017 1.86888 A39 2.01460 0.00004 0.00000 -0.00042 -0.00042 2.01419 A40 1.94729 -0.00003 0.00000 -0.00018 -0.00018 1.94711 A41 2.11472 0.00000 0.00000 0.00002 0.00002 2.11474 A42 2.04659 0.00002 0.00000 0.00017 0.00017 2.04676 A43 1.85013 0.00000 0.00000 -0.00022 -0.00022 1.84991 A44 1.98305 0.00000 0.00000 0.00005 0.00005 1.98310 A45 1.93551 0.00000 0.00000 0.00006 0.00006 1.93556 A46 1.90706 0.00000 0.00000 -0.00002 -0.00002 1.90704 A47 1.93171 0.00001 0.00000 0.00017 0.00017 1.93187 A48 1.85734 0.00000 0.00000 -0.00003 -0.00003 1.85732 A49 2.01447 0.00002 0.00000 0.00005 0.00005 2.01452 A50 1.88405 0.00000 0.00000 -0.00002 -0.00002 1.88403 A51 1.90381 -0.00001 0.00000 -0.00002 -0.00002 1.90379 A52 1.89154 -0.00001 0.00000 -0.00006 -0.00006 1.89148 A53 1.89944 0.00000 0.00000 0.00003 0.00003 1.89947 A54 1.86492 0.00000 0.00000 0.00003 0.00003 1.86495 A55 2.00305 -0.00002 0.00000 -0.00005 -0.00005 2.00299 A56 1.89125 0.00001 0.00000 0.00007 0.00007 1.89132 A57 1.90560 0.00001 0.00000 -0.00002 -0.00002 1.90557 A58 1.89587 0.00001 0.00000 0.00012 0.00012 1.89599 A59 1.90073 0.00000 0.00000 -0.00008 -0.00008 1.90064 A60 1.86228 0.00000 0.00000 -0.00003 -0.00003 1.86225 D1 -0.01499 0.00000 0.00000 0.00067 0.00067 -0.01432 D2 -2.95562 0.00001 0.00000 0.00119 0.00119 -2.95443 D3 2.12028 -0.00001 0.00000 0.00063 0.00063 2.12091 D4 -0.82035 0.00001 0.00000 0.00114 0.00114 -0.81921 D5 -2.14996 -0.00001 0.00000 0.00064 0.00064 -2.14932 D6 1.19259 0.00001 0.00000 0.00116 0.00116 1.19375 D7 0.73105 0.00001 0.00000 -0.00022 -0.00022 0.73084 D8 2.86537 0.00000 0.00000 -0.00019 -0.00019 2.86517 D9 -1.38277 0.00000 0.00000 -0.00018 -0.00018 -1.38295 D10 -1.40260 0.00001 0.00000 -0.00019 -0.00019 -1.40279 D11 0.73171 0.00000 0.00000 -0.00016 -0.00016 0.73155 D12 2.76676 0.00000 0.00000 -0.00015 -0.00015 2.76661 D13 2.86139 0.00000 0.00000 -0.00026 -0.00026 2.86113 D14 -1.28748 0.00000 0.00000 -0.00024 -0.00024 -1.28772 D15 0.74757 0.00000 0.00000 -0.00022 -0.00022 0.74734 D16 -0.39015 -0.00001 0.00000 -0.00007 -0.00007 -0.39023 D17 2.62234 0.00000 0.00000 0.00097 0.00097 2.62331 D18 2.53400 -0.00002 0.00000 -0.00066 -0.00066 2.53334 D19 -0.73669 -0.00001 0.00000 0.00039 0.00039 -0.73630 D20 0.02398 0.00000 0.00000 -0.00104 -0.00104 0.02295 D21 2.15137 0.00000 0.00000 -0.00122 -0.00122 2.15015 D22 -2.11078 0.00001 0.00000 -0.00109 -0.00109 -2.11187 D23 -2.96237 0.00001 0.00000 -0.00231 -0.00231 -2.96467 D24 -0.83498 0.00000 0.00000 -0.00249 -0.00249 -0.83747 D25 1.18606 0.00001 0.00000 -0.00237 -0.00237 1.18369 D26 -3.12904 -0.00001 0.00000 -0.00061 -0.00061 -3.12965 D27 -0.38803 0.00001 0.00000 -0.00042 -0.00042 -0.38846 D28 -0.12297 0.00001 0.00000 0.00051 0.00051 -0.12246 D29 2.61804 0.00002 0.00000 0.00070 0.00070 2.61874 D30 0.69868 0.00001 0.00000 0.00145 0.00145 0.70013 D31 2.83234 0.00000 0.00000 0.00139 0.00139 2.83373 D32 -1.41643 0.00000 0.00000 0.00153 0.00153 -1.41490 D33 -1.42280 0.00001 0.00000 0.00159 0.00159 -1.42121 D34 0.71086 0.00000 0.00000 0.00152 0.00152 0.71239 D35 2.74528 0.00000 0.00000 0.00166 0.00166 2.74694 D36 2.82883 0.00001 0.00000 0.00152 0.00152 2.83035 D37 -1.32069 0.00000 0.00000 0.00146 0.00146 -1.31923 D38 0.71372 0.00000 0.00000 0.00160 0.00160 0.71532 D39 -1.09360 -0.00001 0.00000 -0.00090 -0.00090 -1.09449 D40 3.05780 -0.00001 0.00000 -0.00091 -0.00091 3.05689 D41 1.02148 -0.00001 0.00000 -0.00095 -0.00095 1.02053 D42 3.05853 0.00000 0.00000 -0.00084 -0.00084 3.05769 D43 0.92674 0.00000 0.00000 -0.00085 -0.00085 0.92589 D44 -1.10958 0.00000 0.00000 -0.00089 -0.00089 -1.11047 D45 1.02264 0.00000 0.00000 -0.00098 -0.00098 1.02166 D46 -1.10915 0.00000 0.00000 -0.00099 -0.00099 -1.11014 D47 3.13772 0.00000 0.00000 -0.00103 -0.00103 3.13669 D48 2.05259 -0.00002 0.00000 -0.00103 -0.00103 2.05156 D49 -0.66352 -0.00001 0.00000 -0.00134 -0.00134 -0.66486 D50 -2.13628 -0.00001 0.00000 -0.00119 -0.00119 -2.13747 D51 1.43080 -0.00001 0.00000 -0.00150 -0.00150 1.42930 D52 -0.04606 -0.00001 0.00000 -0.00107 -0.00107 -0.04713 D53 -2.76216 0.00000 0.00000 -0.00138 -0.00138 -2.76354 D54 -0.40246 -0.00001 0.00000 0.00096 0.00096 -0.40151 D55 1.71954 0.00000 0.00000 0.00113 0.00113 1.72066 D56 -2.54164 0.00000 0.00000 0.00112 0.00112 -2.54052 D57 -2.52882 -0.00001 0.00000 0.00111 0.00111 -2.52770 D58 -0.40681 0.00000 0.00000 0.00129 0.00129 -0.40553 D59 1.61519 0.00000 0.00000 0.00128 0.00128 1.61647 D60 1.69954 -0.00001 0.00000 0.00116 0.00116 1.70070 D61 -2.46164 0.00000 0.00000 0.00133 0.00133 -2.46031 D62 -0.43963 0.00000 0.00000 0.00132 0.00132 -0.43831 D63 -1.45523 -0.00001 0.00000 0.00082 0.00082 -1.45441 D64 2.30492 -0.00002 0.00000 0.00076 0.00076 2.30568 D65 1.37051 0.00002 0.00000 0.00114 0.00114 1.37165 D66 -1.15252 0.00002 0.00000 0.00108 0.00108 -1.15144 D67 -0.73502 0.00000 0.00000 -0.00008 -0.00008 -0.73510 D68 1.35948 0.00000 0.00000 -0.00022 -0.00022 1.35926 D69 -2.83258 0.00000 0.00000 -0.00018 -0.00018 -2.83276 D70 1.81439 0.00000 0.00000 -0.00008 -0.00008 1.81431 D71 -2.37430 0.00000 0.00000 -0.00022 -0.00022 -2.37452 D72 -0.28317 0.00000 0.00000 -0.00018 -0.00018 -0.28335 D73 -0.29820 0.00000 0.00000 -0.00036 -0.00036 -0.29856 D74 1.82047 0.00000 0.00000 -0.00043 -0.00043 1.82004 D75 -2.44244 0.00000 0.00000 -0.00042 -0.00042 -2.44286 D76 -2.44160 0.00000 0.00000 -0.00028 -0.00028 -2.44188 D77 -0.32293 0.00000 0.00000 -0.00035 -0.00035 -0.32327 D78 1.69735 0.00000 0.00000 -0.00034 -0.00034 1.69701 D79 1.80183 0.00000 0.00000 -0.00033 -0.00033 1.80150 D80 -2.36268 0.00000 0.00000 -0.00040 -0.00040 -2.36308 D81 -0.34241 0.00000 0.00000 -0.00039 -0.00039 -0.34280 D82 0.91800 0.00001 0.00000 -0.00010 -0.00010 0.91790 D83 -1.20148 0.00000 0.00000 -0.00024 -0.00024 -1.20172 D84 3.05980 0.00000 0.00000 -0.00023 -0.00023 3.05957 D85 -1.19663 0.00001 0.00000 -0.00005 -0.00005 -1.19668 D86 2.96707 0.00000 0.00000 -0.00019 -0.00019 2.96688 D87 0.94517 0.00000 0.00000 -0.00019 -0.00019 0.94499 D88 3.06456 0.00001 0.00000 -0.00007 -0.00007 3.06449 D89 0.94508 0.00000 0.00000 -0.00021 -0.00021 0.94487 D90 -1.07682 0.00000 0.00000 -0.00020 -0.00020 -1.07702 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003849 0.001800 NO RMS Displacement 0.000920 0.001200 YES Predicted change in Energy=-1.353621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099423 -0.034471 0.328948 2 6 0 -1.202536 0.706043 1.017961 3 6 0 -1.662716 1.931451 0.512298 4 6 0 -0.857492 2.817537 -0.380621 5 6 0 0.516230 2.201480 -0.696720 6 6 0 0.399554 0.688387 -0.934505 7 1 0 0.745481 -0.181657 1.033910 8 1 0 -1.462956 0.334997 2.004826 9 1 0 -1.417019 2.999193 -1.321356 10 1 0 0.956053 2.694400 -1.582024 11 1 0 1.375525 0.274559 -1.245017 12 1 0 -0.450459 -1.053626 0.064923 13 1 0 -0.300285 0.499235 -1.771204 14 1 0 1.211907 2.391904 0.143075 15 1 0 -0.730476 3.810746 0.094542 16 6 0 -4.039298 3.095451 0.600057 17 6 0 -3.009223 2.059607 0.849679 18 6 0 -3.511133 0.738023 1.088281 19 6 0 -3.902500 0.059780 -0.187061 20 6 0 -4.644945 1.142045 -1.040998 21 6 0 -5.136609 2.386112 -0.257249 22 1 0 -4.483693 3.491020 1.531119 23 1 0 -4.095423 0.512361 1.968416 24 1 0 -3.044550 -0.331818 -0.761294 25 1 0 -3.954895 1.481166 -1.836072 26 1 0 -5.958793 2.077977 0.414968 27 1 0 -3.614648 3.960489 0.060505 28 1 0 -5.564824 3.111393 -0.970129 29 1 0 -5.507941 0.674437 -1.544515 30 1 0 -4.563783 -0.801091 0.011719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496649 0.000000 3 C 2.518403 1.403242 0.000000 4 C 3.035146 2.556071 1.493600 0.000000 5 C 2.535843 2.851425 2.506481 1.538362 0.000000 6 C 1.538770 2.525694 2.809165 2.533818 1.536101 7 H 1.110180 2.140803 3.246032 3.683149 2.954146 8 H 2.191871 1.086000 2.194587 3.495705 3.833966 9 H 3.696307 3.282826 2.136054 1.109528 2.182652 10 H 3.494650 3.920841 3.438929 2.178871 1.104616 11 H 2.179068 3.457405 3.881283 3.492890 2.179918 12 H 1.109780 2.137835 3.252753 3.917919 3.479986 13 H 2.176195 2.938753 3.020239 2.760204 2.172292 14 H 2.764314 3.071985 2.934587 2.176656 1.107015 15 H 3.903699 3.273335 2.139005 1.108321 2.184058 16 C 5.039100 3.732443 2.647780 3.341086 4.820130 17 C 3.622604 2.263752 1.394034 2.591919 3.852311 18 C 3.579539 2.309889 2.274351 3.677481 4.641938 19 C 3.839081 3.026473 3.001481 4.112757 4.936781 20 C 4.891084 4.034797 3.453921 4.193825 5.280024 21 C 5.619261 4.463823 3.587039 4.302579 5.672901 22 H 5.752923 4.334215 3.380556 4.154234 5.623647 23 H 4.353722 3.051175 3.170513 4.616926 5.587791 24 H 3.154491 2.763317 2.941749 3.853126 4.370461 25 H 4.674306 4.040025 3.312353 3.673981 4.669897 26 H 6.229130 4.986761 4.299677 5.215668 6.570923 27 H 5.328093 4.162503 2.851517 3.017092 4.553203 28 H 6.438530 5.363559 4.337776 4.753193 6.154828 29 H 5.767536 5.010368 4.538316 5.251114 6.272260 30 H 4.540799 3.818633 4.016660 5.194709 5.943388 6 7 8 9 10 6 C 0.000000 7 H 2.179747 0.000000 8 H 3.497641 2.467145 0.000000 9 H 2.964695 4.510154 4.261871 0.000000 10 H 2.180152 3.893476 4.927868 2.406723 0.000000 11 H 1.104623 2.408027 4.315334 3.902276 2.478943 12 H 2.180822 1.769051 2.591650 4.391054 4.328789 13 H 1.107077 3.070164 3.954388 2.774752 2.536321 14 H 2.173262 2.763034 3.853814 3.069952 1.770008 15 H 3.476353 4.358915 4.033180 1.770516 2.627067 16 C 5.277523 5.815649 4.028774 3.252298 5.465881 17 C 4.084522 4.376644 2.588356 2.851549 4.694631 18 C 4.403135 4.355173 2.279805 3.912104 5.560008 19 C 4.411518 4.811735 3.291123 4.013028 5.700235 20 C 5.065976 5.925717 4.478104 3.734582 5.837267 21 C 5.830098 6.546718 4.777005 3.917083 6.242644 22 H 6.146556 6.409371 4.394284 4.216989 6.317998 23 H 5.353760 4.978887 2.638686 4.917396 6.548612 24 H 3.596202 4.196385 3.255381 3.749422 5.082954 25 H 4.516918 5.752853 4.719742 3.001692 5.064967 26 H 6.646850 7.101854 5.077222 4.948856 7.223784 27 H 5.273568 6.092259 4.642667 2.768250 5.019183 28 H 6.437859 7.394613 5.777894 4.164161 6.562784 29 H 5.938922 6.818098 5.392118 4.710619 6.772361 30 H 5.267694 5.442138 3.857240 5.110908 6.725108 11 12 13 14 15 11 H 0.000000 12 H 2.610409 0.000000 13 H 1.770789 2.409417 0.000000 14 H 2.537069 3.826388 3.087618 0.000000 15 H 4.328310 4.872515 3.825203 2.405892 0.000000 16 C 6.378247 5.511894 5.132585 5.317797 3.422791 17 C 5.176888 4.105525 4.079477 4.292744 2.971432 18 C 5.434934 3.691205 4.306184 5.092724 4.261596 19 C 5.387296 3.635899 3.959619 5.630715 4.920445 20 C 6.086067 4.861866 4.452243 6.104661 4.871805 21 C 6.916808 5.821992 5.407623 6.361127 4.644066 22 H 7.237609 6.250641 6.112038 5.964443 4.031454 23 H 6.349328 4.400155 5.328038 5.918809 5.070859 24 H 4.487622 2.816549 3.039993 5.133612 4.821642 25 H 5.497147 4.724407 3.784781 5.607344 4.421662 26 H 7.733052 6.345961 6.268213 7.182717 5.517288 27 H 6.339740 5.929036 5.130345 5.075718 2.888258 28 H 7.502775 6.676485 5.931312 6.905141 4.999354 29 H 6.901573 5.581632 5.215530 7.138207 5.945344 30 H 6.165371 4.121413 4.800737 6.600839 5.997512 16 17 18 19 20 16 C 0.000000 17 C 1.482005 0.000000 18 C 2.464709 1.433677 0.000000 19 C 3.139039 2.423238 1.496556 0.000000 20 C 2.622149 2.663112 2.445934 1.565799 0.000000 21 C 1.562762 2.420261 2.677466 2.634344 1.550387 22 H 1.104915 2.165032 2.953129 3.881151 3.487043 23 H 2.923680 2.196673 1.080257 2.210911 3.123307 24 H 3.819552 2.883643 2.187050 1.104161 2.193575 25 H 2.923656 2.905538 3.049759 2.177687 1.106036 26 H 2.180361 2.981489 2.870518 2.943450 2.173017 27 H 1.104416 2.145388 3.383981 3.919143 3.196631 28 H 2.189285 3.308936 3.753344 3.562142 2.174749 29 H 3.552099 3.727526 3.304981 2.190416 1.103154 30 H 3.975458 3.361909 2.153121 1.103589 2.211465 21 22 23 24 25 21 C 0.000000 22 H 2.201222 0.000000 23 H 3.090080 3.035521 0.000000 24 H 3.466687 4.684056 3.044386 0.000000 25 H 2.169806 3.956908 3.928417 2.295819 0.000000 26 H 1.105808 2.327746 2.887300 3.960243 3.072292 27 H 2.212689 1.771538 3.969994 4.407297 3.140035 28 H 1.103449 2.751219 4.189171 4.272130 2.449361 29 H 2.173654 4.294385 3.789743 2.773856 1.774195 30 H 3.249421 4.553812 2.402744 1.768004 2.998962 26 27 28 29 30 26 H 0.000000 27 H 3.027295 0.000000 28 H 1.772472 2.363548 0.000000 29 H 2.452094 4.118104 2.504378 0.000000 30 H 3.224546 4.855501 4.156157 2.343177 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310010 -1.275746 -0.307538 2 6 0 -1.085105 -0.749674 -0.987843 3 6 0 -0.510045 0.464174 -0.581684 4 6 0 -1.253427 1.532310 0.151330 5 6 0 -2.708688 1.117857 0.428819 6 6 0 -2.792322 -0.361854 0.832633 7 1 0 -3.122437 -1.403923 -1.053213 8 1 0 -0.812846 -1.257623 -1.908310 9 1 0 -0.733742 1.753993 1.106231 10 1 0 -3.137653 1.755166 1.222546 11 1 0 -3.828499 -0.623022 1.112489 12 1 0 -2.102709 -2.291920 0.087469 13 1 0 -2.172654 -0.534023 1.733737 14 1 0 -3.323890 1.290452 -0.475184 15 1 0 -1.229216 2.473225 -0.433878 16 6 0 1.991873 1.330149 -0.616797 17 6 0 0.859932 0.397830 -0.830870 18 6 0 1.210105 -0.991107 -0.891378 19 6 0 1.437934 -1.560824 0.473612 20 6 0 2.254103 -0.481168 1.260975 21 6 0 2.940506 0.601316 0.388749 22 1 0 2.536680 1.563978 -1.549185 23 1 0 1.814529 -1.380658 -1.697528 24 1 0 0.505465 -1.783707 1.021331 25 1 0 1.563905 0.022854 1.963046 26 1 0 3.757971 0.126631 -0.185042 27 1 0 1.644285 2.293767 -0.204052 28 1 0 3.410282 1.348747 1.050758 29 1 0 3.021507 -0.984644 1.872981 30 1 0 1.999876 -2.508865 0.415757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7337334 0.6664279 0.5960188 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 416.5449589520 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 0.000057 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903656860048E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 0.000005204 -0.000001065 0.000000849 2 6 0.000061210 -0.000005034 0.000005806 3 6 0.000016416 0.000019310 0.000009289 4 6 0.000000222 -0.000004243 -0.000014782 5 6 -0.000000412 -0.000001135 -0.000010520 6 6 0.000004787 -0.000003754 0.000006499 7 1 -0.000001002 -0.000000007 -0.000000805 8 1 -0.000012781 -0.000006191 -0.000011762 9 1 -0.000003020 0.000001135 0.000001455 10 1 0.000002491 -0.000001321 0.000000930 11 1 -0.000002065 0.000000446 -0.000001965 12 1 0.000001829 0.000004203 -0.000001602 13 1 -0.000002261 0.000001213 0.000003827 14 1 -0.000001844 0.000000421 0.000002152 15 1 -0.000000096 -0.000002854 0.000003062 16 6 0.000003112 0.000009934 -0.000006650 17 6 -0.000044292 -0.000006560 0.000015369 18 6 -0.000030892 0.000009847 0.000002383 19 6 -0.000000318 -0.000011466 -0.000002787 20 6 -0.000003565 -0.000001068 -0.000000561 21 6 0.000003020 -0.000000628 0.000000931 22 1 -0.000000204 -0.000000106 -0.000000167 23 1 0.000001472 -0.000000425 -0.000003207 24 1 -0.000003865 0.000000462 0.000000206 25 1 0.000001257 -0.000000075 0.000001109 26 1 0.000001828 -0.000001171 0.000001466 27 1 0.000004270 -0.000002342 0.000000952 28 1 -0.000000464 -0.000000749 0.000000732 29 1 0.000000760 0.000001575 -0.000001509 30 1 -0.000000796 0.000001647 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061210 RMS 0.000010067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068772 RMS 0.000010931 Search for a saddle point. Step number 40 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 16 20 21 23 24 25 26 27 28 29 30 32 33 34 35 37 38 39 40 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 0 0 0 0 0 Eigenvalues --- -0.08961 0.00097 0.00120 0.00194 0.00302 Eigenvalues --- 0.00843 0.01002 0.01489 0.01954 0.02237 Eigenvalues --- 0.02568 0.02913 0.03040 0.03057 0.03079 Eigenvalues --- 0.03148 0.03175 0.03304 0.03333 0.03381 Eigenvalues --- 0.03418 0.03855 0.04050 0.04122 0.04521 Eigenvalues --- 0.04680 0.05859 0.05910 0.06505 0.06665 Eigenvalues --- 0.06789 0.06838 0.06874 0.07297 0.07383 Eigenvalues --- 0.07397 0.07477 0.07692 0.08434 0.08817 Eigenvalues --- 0.09028 0.09515 0.09588 0.09731 0.10080 Eigenvalues --- 0.11701 0.12895 0.14386 0.14621 0.15833 Eigenvalues --- 0.16411 0.16824 0.23420 0.24194 0.24497 Eigenvalues --- 0.24556 0.25064 0.25252 0.25402 0.25407 Eigenvalues --- 0.25432 0.25433 0.25455 0.25473 0.25602 Eigenvalues --- 0.26128 0.26825 0.27033 0.27081 0.27452 Eigenvalues --- 0.27499 0.31517 0.31813 0.34599 0.34685 Eigenvalues --- 0.34804 0.35051 0.38079 0.38961 0.41208 Eigenvalues --- 0.43192 0.47687 0.49432 0.76769 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35757 -0.31651 -0.24985 -0.24221 0.22736 D65 D23 D67 D25 D24 1 -0.22037 0.20355 0.16812 0.16699 0.16478 RFO step: Lambda0=7.622022936D-08 Lambda=-1.01185252D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046313 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82826 0.00000 0.00000 -0.00001 -0.00001 2.82824 R2 2.90785 -0.00001 0.00000 -0.00002 -0.00002 2.90783 R3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09793 R4 2.09718 0.00000 0.00000 -0.00001 -0.00001 2.09717 R5 2.65174 0.00003 0.00000 0.00008 0.00008 2.65182 R6 2.05224 -0.00001 0.00000 -0.00002 -0.00002 2.05222 R7 2.82249 0.00001 0.00000 0.00002 0.00002 2.82252 R8 2.63434 0.00007 0.00000 -0.00003 -0.00003 2.63432 R9 2.90708 0.00000 0.00000 0.00002 0.00002 2.90710 R10 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 R11 2.09442 0.00000 0.00000 0.00000 0.00000 2.09443 R12 2.90281 -0.00001 0.00000 -0.00001 -0.00001 2.90280 R13 2.08742 0.00000 0.00000 -0.00001 -0.00001 2.08742 R14 2.09196 0.00000 0.00000 0.00001 0.00001 2.09197 R15 2.08743 0.00000 0.00000 -0.00001 -0.00001 2.08742 R16 2.09207 0.00000 0.00000 0.00001 0.00001 2.09208 R17 2.80058 0.00000 0.00000 0.00001 0.00001 2.80059 R18 2.95319 0.00000 0.00000 -0.00002 -0.00002 2.95317 R19 2.08799 0.00000 0.00000 -0.00001 -0.00001 2.08798 R20 2.08704 0.00000 0.00000 0.00000 0.00000 2.08705 R21 2.70926 0.00001 0.00000 0.00009 0.00009 2.70935 R22 2.82808 0.00001 0.00000 0.00003 0.00003 2.82811 R23 2.04139 0.00000 0.00000 -0.00001 -0.00001 2.04138 R24 2.95893 0.00000 0.00000 -0.00002 -0.00002 2.95891 R25 2.08656 0.00000 0.00000 -0.00002 -0.00002 2.08654 R26 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 R27 2.92981 0.00000 0.00000 -0.00001 -0.00001 2.92979 R28 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 R29 2.08466 0.00000 0.00000 -0.00001 -0.00001 2.08465 R30 2.08967 0.00000 0.00000 0.00000 0.00000 2.08968 R31 2.08522 0.00000 0.00000 -0.00001 -0.00001 2.08521 A1 1.96554 0.00000 0.00000 -0.00007 -0.00007 1.96547 A2 1.91155 0.00000 0.00000 -0.00001 -0.00001 1.91155 A3 1.90791 0.00000 0.00000 0.00005 0.00005 1.90796 A4 1.91440 0.00000 0.00000 0.00003 0.00003 1.91442 A5 1.91626 0.00000 0.00000 -0.00001 -0.00001 1.91625 A6 1.84424 0.00000 0.00000 0.00001 0.00001 1.84425 A7 2.10353 0.00001 0.00000 0.00001 0.00001 2.10354 A8 2.01091 0.00000 0.00000 0.00004 0.00004 2.01095 A9 2.14979 -0.00001 0.00000 -0.00003 -0.00003 2.14976 A10 2.16121 -0.00003 0.00000 -0.00003 -0.00003 2.16118 A11 1.88581 0.00007 0.00000 0.00000 0.00000 1.88581 A12 2.22797 -0.00004 0.00000 -0.00001 -0.00001 2.22796 A13 1.94624 0.00001 0.00000 0.00007 0.00007 1.94630 A14 1.90937 -0.00001 0.00000 -0.00002 -0.00002 1.90935 A15 1.91465 0.00000 0.00000 -0.00005 -0.00005 1.91460 A16 1.91949 0.00000 0.00000 0.00002 0.00002 1.91951 A17 1.92264 0.00000 0.00000 -0.00003 -0.00003 1.92261 A18 1.84894 0.00000 0.00000 0.00001 0.00001 1.84896 A19 1.93740 0.00000 0.00000 0.00003 0.00003 1.93742 A20 1.91935 0.00000 0.00000 0.00003 0.00003 1.91937 A21 1.91389 0.00000 0.00000 -0.00004 -0.00004 1.91385 A22 1.92382 0.00000 0.00000 0.00001 0.00001 1.92383 A23 1.91198 0.00000 0.00000 -0.00002 -0.00002 1.91196 A24 1.85565 0.00000 0.00000 -0.00001 -0.00001 1.85564 A25 1.93934 0.00000 0.00000 -0.00004 -0.00004 1.93930 A26 1.91912 0.00000 0.00000 0.00005 0.00005 1.91917 A27 1.91272 0.00000 0.00000 -0.00004 -0.00004 1.91268 A28 1.92349 0.00000 0.00000 0.00003 0.00003 1.92352 A29 1.91060 0.00000 0.00000 -0.00002 -0.00002 1.91059 A30 1.85675 0.00000 0.00000 0.00002 0.00002 1.85676 A31 1.83712 0.00001 0.00000 -0.00003 -0.00003 1.83709 A32 1.96909 0.00000 0.00000 0.00002 0.00002 1.96911 A33 1.94174 -0.00001 0.00000 -0.00005 -0.00005 1.94168 A34 1.92022 -0.00001 0.00000 0.00002 0.00002 1.92024 A35 1.93638 0.00000 0.00000 0.00003 0.00003 1.93641 A36 1.86075 0.00000 0.00000 0.00001 0.00001 1.86076 A37 2.33901 -0.00005 0.00000 -0.00009 -0.00009 2.33892 A38 1.86888 0.00006 0.00000 -0.00007 -0.00007 1.86881 A39 2.01419 -0.00001 0.00000 0.00013 0.00013 2.01431 A40 1.94711 0.00001 0.00000 0.00005 0.00005 1.94716 A41 2.11474 0.00000 0.00000 -0.00001 -0.00001 2.11473 A42 2.04676 0.00000 0.00000 -0.00002 -0.00002 2.04674 A43 1.84991 0.00000 0.00000 0.00004 0.00004 1.84995 A44 1.98310 0.00000 0.00000 0.00002 0.00002 1.98312 A45 1.93556 0.00000 0.00000 -0.00005 -0.00005 1.93551 A46 1.90704 0.00000 0.00000 0.00001 0.00001 1.90705 A47 1.93187 0.00000 0.00000 -0.00002 -0.00002 1.93185 A48 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 A49 2.01452 0.00000 0.00000 -0.00009 -0.00009 2.01442 A50 1.88403 0.00000 0.00000 0.00000 0.00000 1.88403 A51 1.90379 0.00000 0.00000 0.00005 0.00005 1.90385 A52 1.89148 0.00000 0.00000 0.00000 0.00000 1.89148 A53 1.89947 0.00000 0.00000 0.00005 0.00005 1.89951 A54 1.86495 0.00000 0.00000 0.00000 0.00000 1.86495 A55 2.00299 0.00001 0.00000 -0.00009 -0.00009 2.00290 A56 1.89132 0.00000 0.00000 0.00000 0.00000 1.89132 A57 1.90557 0.00000 0.00000 0.00004 0.00004 1.90561 A58 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A59 1.90064 0.00000 0.00000 0.00005 0.00005 1.90069 A60 1.86225 0.00000 0.00000 0.00001 0.00001 1.86227 D1 -0.01432 0.00000 0.00000 -0.00056 -0.00056 -0.01488 D2 -2.95443 -0.00001 0.00000 -0.00064 -0.00064 -2.95508 D3 2.12091 0.00000 0.00000 -0.00058 -0.00058 2.12033 D4 -0.81921 0.00000 0.00000 -0.00066 -0.00066 -0.81987 D5 -2.14932 0.00000 0.00000 -0.00054 -0.00054 -2.14986 D6 1.19375 0.00000 0.00000 -0.00062 -0.00062 1.19313 D7 0.73084 0.00000 0.00000 0.00054 0.00054 0.73138 D8 2.86517 0.00000 0.00000 0.00059 0.00059 2.86576 D9 -1.38295 0.00000 0.00000 0.00061 0.00061 -1.38233 D10 -1.40279 0.00000 0.00000 0.00058 0.00058 -1.40221 D11 0.73155 0.00000 0.00000 0.00063 0.00063 0.73218 D12 2.76661 0.00000 0.00000 0.00065 0.00065 2.76726 D13 2.86113 0.00000 0.00000 0.00056 0.00056 2.86168 D14 -1.28772 0.00000 0.00000 0.00060 0.00060 -1.28712 D15 0.74734 0.00000 0.00000 0.00063 0.00063 0.74797 D16 -0.39023 0.00000 0.00000 0.00007 0.00007 -0.39016 D17 2.62331 0.00000 0.00000 -0.00022 -0.00022 2.62310 D18 2.53334 0.00001 0.00000 0.00016 0.00016 2.53351 D19 -0.73630 0.00001 0.00000 -0.00012 -0.00012 -0.73642 D20 0.02295 0.00000 0.00000 0.00045 0.00045 0.02340 D21 2.15015 0.00000 0.00000 0.00051 0.00051 2.15066 D22 -2.11187 0.00000 0.00000 0.00048 0.00048 -2.11139 D23 -2.96467 0.00000 0.00000 0.00079 0.00079 -2.96388 D24 -0.83747 0.00000 0.00000 0.00085 0.00085 -0.83662 D25 1.18369 0.00000 0.00000 0.00082 0.00082 1.18451 D26 -3.12965 0.00000 0.00000 0.00016 0.00016 -3.12949 D27 -0.38846 -0.00001 0.00000 0.00011 0.00011 -0.38835 D28 -0.12246 0.00000 0.00000 -0.00014 -0.00014 -0.12260 D29 2.61874 -0.00001 0.00000 -0.00019 -0.00019 2.61855 D30 0.70013 0.00000 0.00000 -0.00045 -0.00045 0.69968 D31 2.83373 0.00000 0.00000 -0.00040 -0.00040 2.83333 D32 -1.41490 0.00000 0.00000 -0.00042 -0.00042 -1.41532 D33 -1.42121 0.00000 0.00000 -0.00048 -0.00048 -1.42170 D34 0.71239 0.00000 0.00000 -0.00043 -0.00043 0.71195 D35 2.74694 0.00000 0.00000 -0.00045 -0.00045 2.74649 D36 2.83035 0.00000 0.00000 -0.00049 -0.00049 2.82986 D37 -1.31923 0.00000 0.00000 -0.00044 -0.00044 -1.31967 D38 0.71532 0.00000 0.00000 -0.00046 -0.00046 0.71486 D39 -1.09449 0.00000 0.00000 -0.00004 -0.00004 -1.09453 D40 3.05689 0.00000 0.00000 -0.00010 -0.00010 3.05679 D41 1.02053 0.00000 0.00000 -0.00012 -0.00012 1.02041 D42 3.05769 0.00000 0.00000 -0.00010 -0.00010 3.05759 D43 0.92589 0.00000 0.00000 -0.00015 -0.00015 0.92573 D44 -1.11047 0.00000 0.00000 -0.00018 -0.00018 -1.11065 D45 1.02166 0.00000 0.00000 -0.00008 -0.00008 1.02158 D46 -1.11014 0.00000 0.00000 -0.00014 -0.00014 -1.11028 D47 3.13669 0.00000 0.00000 -0.00017 -0.00017 3.13652 D48 2.05156 0.00001 0.00000 0.00015 0.00015 2.05171 D49 -0.66486 0.00000 0.00000 0.00024 0.00024 -0.66462 D50 -2.13747 0.00001 0.00000 0.00017 0.00017 -2.13730 D51 1.42930 0.00000 0.00000 0.00025 0.00025 1.42956 D52 -0.04713 0.00000 0.00000 0.00016 0.00016 -0.04696 D53 -2.76354 0.00000 0.00000 0.00025 0.00025 -2.76329 D54 -0.40151 0.00000 0.00000 -0.00037 -0.00037 -0.40188 D55 1.72066 0.00000 0.00000 -0.00043 -0.00043 1.72023 D56 -2.54052 0.00000 0.00000 -0.00039 -0.00039 -2.54092 D57 -2.52770 0.00000 0.00000 -0.00039 -0.00039 -2.52809 D58 -0.40553 0.00000 0.00000 -0.00045 -0.00045 -0.40598 D59 1.61647 0.00000 0.00000 -0.00041 -0.00041 1.61605 D60 1.70070 0.00000 0.00000 -0.00044 -0.00044 1.70027 D61 -2.46031 0.00000 0.00000 -0.00050 -0.00050 -2.46081 D62 -0.43831 0.00000 0.00000 -0.00046 -0.00046 -0.43877 D63 -1.45441 0.00001 0.00000 -0.00022 -0.00022 -1.45463 D64 2.30568 0.00001 0.00000 -0.00025 -0.00025 2.30544 D65 1.37165 0.00000 0.00000 -0.00031 -0.00031 1.37135 D66 -1.15144 -0.00001 0.00000 -0.00033 -0.00033 -1.15177 D67 -0.73510 0.00000 0.00000 0.00042 0.00042 -0.73468 D68 1.35926 0.00000 0.00000 0.00047 0.00047 1.35972 D69 -2.83276 0.00000 0.00000 0.00045 0.00045 -2.83231 D70 1.81431 0.00000 0.00000 0.00045 0.00045 1.81476 D71 -2.37452 0.00000 0.00000 0.00049 0.00049 -2.37402 D72 -0.28335 0.00000 0.00000 0.00048 0.00048 -0.28287 D73 -0.29856 0.00000 0.00000 -0.00048 -0.00048 -0.29905 D74 1.82004 0.00000 0.00000 -0.00055 -0.00055 1.81950 D75 -2.44286 0.00000 0.00000 -0.00052 -0.00052 -2.44338 D76 -2.44188 0.00000 0.00000 -0.00053 -0.00053 -2.44241 D77 -0.32327 0.00000 0.00000 -0.00059 -0.00059 -0.32387 D78 1.69701 0.00000 0.00000 -0.00057 -0.00057 1.69644 D79 1.80150 0.00000 0.00000 -0.00053 -0.00053 1.80096 D80 -2.36308 0.00000 0.00000 -0.00059 -0.00059 -2.36367 D81 -0.34280 0.00000 0.00000 -0.00057 -0.00057 -0.34337 D82 0.91790 0.00000 0.00000 0.00055 0.00055 0.91845 D83 -1.20172 0.00000 0.00000 0.00061 0.00061 -1.20112 D84 3.05957 0.00000 0.00000 0.00057 0.00057 3.06014 D85 -1.19668 0.00000 0.00000 0.00061 0.00061 -1.19607 D86 2.96688 0.00000 0.00000 0.00067 0.00067 2.96755 D87 0.94499 0.00000 0.00000 0.00063 0.00063 0.94562 D88 3.06449 0.00000 0.00000 0.00058 0.00058 3.06508 D89 0.94487 0.00000 0.00000 0.00064 0.00064 0.94551 D90 -1.07702 0.00000 0.00000 0.00060 0.00060 -1.07642 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002221 0.001800 NO RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-1.248266D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099429 -0.034354 0.329185 2 6 0 -1.202523 0.706125 1.018251 3 6 0 -1.662699 1.931617 0.512676 4 6 0 -0.857454 2.817704 -0.380245 5 6 0 0.515993 2.201361 -0.697020 6 6 0 0.398949 0.688270 -0.934621 7 1 0 0.745709 -0.181080 1.033962 8 1 0 -1.463032 0.334994 2.005049 9 1 0 -1.417259 2.999854 -1.320718 10 1 0 0.955486 2.694140 -1.582562 11 1 0 1.374648 0.274248 -1.245707 12 1 0 -0.450247 -1.053680 0.065561 13 1 0 -0.301461 0.499178 -1.770860 14 1 0 1.212109 2.391722 0.142432 15 1 0 -0.729960 3.810707 0.095226 16 6 0 -4.039313 3.095456 0.599959 17 6 0 -3.009263 2.059639 0.849822 18 6 0 -3.511033 0.737920 1.088260 19 6 0 -3.902392 0.059750 -0.187145 20 6 0 -4.644464 1.142137 -1.041231 21 6 0 -5.136500 2.385976 -0.257366 22 1 0 -4.483809 3.491169 1.530907 23 1 0 -4.095244 0.512070 1.968390 24 1 0 -3.044477 -0.332104 -0.761239 25 1 0 -3.954021 1.481482 -1.835873 26 1 0 -5.958552 2.077516 0.414868 27 1 0 -3.614554 3.960396 0.060332 28 1 0 -5.564961 3.111215 -0.970133 29 1 0 -5.507186 0.674632 -1.545301 30 1 0 -4.563931 -0.800934 0.011605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496642 0.000000 3 C 2.518437 1.403282 0.000000 4 C 3.035150 2.556097 1.493613 0.000000 5 C 2.535797 2.851523 2.506557 1.538371 0.000000 6 C 1.538757 2.525617 2.809088 2.533845 1.536098 7 H 1.110179 2.140792 3.245869 3.682775 2.953828 8 H 2.191883 1.085990 2.194595 3.495741 3.834194 9 H 3.696658 3.282999 2.136049 1.109526 2.182672 10 H 3.494611 3.920897 3.438947 2.178896 1.104613 11 H 2.179088 3.457431 3.881270 3.492917 2.179933 12 H 1.109772 2.137860 3.252991 3.918185 3.480006 13 H 2.176159 2.938347 3.019833 2.760164 2.172278 14 H 2.764210 3.072255 2.934843 2.176637 1.107021 15 H 3.903435 3.273182 2.138983 1.108324 2.184044 16 C 5.039020 3.732459 2.647722 3.340983 4.819998 17 C 3.622569 2.263775 1.394019 2.591912 3.852303 18 C 3.579336 2.309791 2.274324 3.677430 4.641749 19 C 3.839008 3.026561 3.001642 4.112814 4.936456 20 C 4.890758 4.034666 3.453813 4.193551 5.279276 21 C 5.619086 4.463774 3.587018 4.302525 5.672571 22 H 5.752933 4.334297 3.380482 4.154095 5.623637 23 H 4.353402 3.050943 3.170408 4.616852 5.587631 24 H 3.154519 2.763566 2.942210 3.853507 4.370300 25 H 4.673662 4.039547 3.311866 3.673291 4.668644 26 H 6.228697 4.986442 4.299442 5.215485 6.570493 27 H 5.327890 4.162425 2.851367 3.016861 4.552934 28 H 6.438546 5.363674 4.337951 4.753392 6.154708 29 H 5.767165 5.010280 4.538210 5.250725 6.271297 30 H 4.540956 3.818851 4.016846 5.194811 5.943194 6 7 8 9 10 6 C 0.000000 7 H 2.179756 0.000000 8 H 3.497633 2.467363 0.000000 9 H 2.964980 4.510133 4.261959 0.000000 10 H 2.180154 3.893212 4.928057 2.406646 0.000000 11 H 1.104616 2.408273 4.315499 3.902474 2.478920 12 H 2.180800 1.769051 2.591479 4.391813 4.328804 13 H 1.107080 3.070236 3.953947 2.775071 2.536381 14 H 2.173251 2.762548 3.854329 3.069888 1.770005 15 H 3.476296 4.358118 4.033038 1.770525 2.627246 16 C 5.277087 5.815539 4.028852 3.251662 5.465571 17 C 4.084213 4.376591 2.588393 2.851267 4.694498 18 C 4.402554 4.355154 2.279728 3.911958 5.559666 19 C 4.410816 4.811855 3.291192 4.013114 5.699664 20 C 5.064916 5.925479 4.478036 3.734176 5.836196 21 C 5.829415 6.546579 4.776967 3.916671 6.242067 22 H 6.146251 6.409387 4.394468 4.216264 6.317822 23 H 5.353157 4.978799 2.638416 4.917205 6.548325 24 H 3.595610 4.196555 3.255509 3.750040 5.082561 25 H 4.515505 5.752177 4.719337 3.000999 5.063394 26 H 6.645972 7.101525 5.076885 4.948364 7.223148 27 H 5.273039 6.091935 4.642683 2.767317 5.018742 28 H 6.437402 7.394604 5.777970 4.163981 6.562412 29 H 5.937638 6.817884 5.392172 4.710052 6.770962 30 H 5.267186 5.442584 3.857425 5.111029 6.724646 11 12 13 14 15 11 H 0.000000 12 H 2.610183 0.000000 13 H 1.770796 2.409554 0.000000 14 H 2.537133 3.826242 3.087605 0.000000 15 H 4.328281 4.872512 3.825195 2.405697 0.000000 16 C 6.377826 5.512015 5.131568 5.318083 3.423179 17 C 5.176633 4.105652 4.078628 4.293095 2.971679 18 C 5.434360 3.691092 4.304989 5.092910 4.261750 19 C 5.386438 3.636055 3.958277 5.630705 4.920745 20 C 6.084796 4.861899 4.450554 6.104258 4.871975 21 C 6.916014 5.822069 5.406318 6.361188 4.644542 22 H 7.237381 6.250801 6.111115 5.964909 4.031708 23 H 6.348755 4.399811 5.326814 5.919055 5.070985 24 H 4.486763 2.816790 3.038833 5.133652 4.822179 25 H 5.495491 4.724292 3.782902 5.606347 4.421425 26 H 7.732083 6.345694 6.266677 7.182711 5.517635 27 H 6.339208 5.929066 5.129316 5.075840 2.888686 28 H 7.502166 6.676774 5.930290 6.905371 5.000151 29 H 6.899978 5.581628 5.213563 7.137630 5.945433 30 H 6.164703 4.121795 4.799596 6.600971 5.997796 16 17 18 19 20 16 C 0.000000 17 C 1.482009 0.000000 18 C 2.464852 1.433726 0.000000 19 C 3.139075 2.423331 1.496574 0.000000 20 C 2.622054 2.663038 2.445974 1.565789 0.000000 21 C 1.562750 2.420227 2.677488 2.634251 1.550380 22 H 1.104912 2.165050 2.953407 3.881287 3.487070 23 H 2.923973 2.196707 1.080249 2.210908 3.123532 24 H 3.819781 2.883954 2.187069 1.104152 2.193568 25 H 2.923263 2.905132 3.049538 2.177681 1.106039 26 H 2.180353 2.981243 2.870248 2.943059 2.173013 27 H 1.104417 2.145355 3.384037 3.919073 3.196363 28 H 2.189301 3.309024 3.753416 3.562112 2.174773 29 H 3.552067 3.727529 3.305189 2.190441 1.103148 30 H 3.975329 3.361916 2.153103 1.103591 2.211442 21 22 23 24 25 21 C 0.000000 22 H 2.201223 0.000000 23 H 3.090264 3.036018 0.000000 24 H 3.466757 4.684339 3.044276 0.000000 25 H 2.169804 3.956606 3.928374 2.295910 0.000000 26 H 1.105810 2.327837 2.887209 3.959966 3.072334 27 H 2.212702 1.771545 3.970227 4.407439 3.139402 28 H 1.103443 2.751083 4.189337 4.272344 2.449625 29 H 2.173679 4.294559 3.790255 2.773663 1.774193 30 H 3.249089 4.553773 2.402636 1.768001 2.999098 26 27 28 29 30 26 H 0.000000 27 H 3.027418 0.000000 28 H 1.772477 2.363695 0.000000 29 H 2.452361 4.117809 2.504215 0.000000 30 H 3.223828 4.855301 4.155813 2.343284 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310012 -1.275619 -0.307701 2 6 0 -1.085135 -0.749608 -0.988087 3 6 0 -0.510029 0.464302 -0.582038 4 6 0 -1.253391 1.532456 0.150996 5 6 0 -2.708458 1.117793 0.429243 6 6 0 -2.791734 -0.361977 0.832903 7 1 0 -3.122648 -1.403278 -1.053238 8 1 0 -0.812836 -1.257648 -1.908479 9 1 0 -0.733326 1.754553 1.105591 10 1 0 -3.137094 1.754960 1.223257 11 1 0 -3.827697 -0.623283 1.113394 12 1 0 -2.102934 -2.291985 0.086904 13 1 0 -2.171446 -0.534218 1.733570 14 1 0 -3.324143 1.290428 -0.474429 15 1 0 -1.229658 2.473188 -0.434531 16 6 0 1.991888 1.330120 -0.616723 17 6 0 0.859965 0.397819 -0.831008 18 6 0 1.209946 -0.991224 -0.891360 19 6 0 1.437795 -1.560865 0.473677 20 6 0 2.253642 -0.481046 1.261129 21 6 0 2.940392 0.601144 0.388822 22 1 0 2.536787 1.564082 -1.549020 23 1 0 1.814239 -1.380961 -1.697507 24 1 0 0.505349 -1.784004 1.021312 25 1 0 1.563136 0.023207 1.962737 26 1 0 3.757663 0.126137 -0.184982 27 1 0 1.644204 2.293668 -0.203892 28 1 0 3.410445 1.348483 1.050730 29 1 0 3.020760 -0.984341 1.873632 30 1 0 1.999992 -2.508759 0.415838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335498 0.6665020 0.5960992 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 416.5501192897 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000005 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903656749332E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 0.000002280 -0.000000345 -0.000000120 2 6 0.000014648 -0.000007001 0.000008275 3 6 0.000010151 0.000008968 -0.000008664 4 6 -0.000000260 0.000000359 -0.000003945 5 6 -0.000002003 -0.000000004 0.000000164 6 6 0.000001954 0.000000185 0.000000252 7 1 0.000000087 -0.000000555 -0.000000253 8 1 -0.000002890 -0.000002877 -0.000001358 9 1 -0.000000660 0.000000334 0.000000834 10 1 -0.000000150 -0.000000448 0.000000075 11 1 -0.000000264 0.000000290 -0.000000415 12 1 -0.000000374 0.000001222 -0.000000204 13 1 -0.000000405 0.000000087 0.000000457 14 1 -0.000000582 0.000000143 -0.000000039 15 1 0.000000143 -0.000000768 0.000000306 16 6 0.000002216 0.000000068 -0.000001391 17 6 -0.000020288 -0.000012359 0.000008138 18 6 -0.000005818 0.000012492 -0.000001515 19 6 0.000000489 0.000000009 0.000000325 20 6 -0.000000458 0.000000428 -0.000000185 21 6 0.000000911 -0.000000671 0.000000672 22 1 -0.000000109 -0.000000143 0.000000025 23 1 0.000000722 0.000000861 -0.000000711 24 1 -0.000000183 0.000000315 -0.000000129 25 1 -0.000000323 -0.000000115 -0.000000613 26 1 -0.000000148 0.000000173 -0.000000176 27 1 0.000000967 -0.000000648 0.000000396 28 1 0.000000550 0.000000070 -0.000000188 29 1 -0.000000138 -0.000000107 0.000000309 30 1 -0.000000062 0.000000035 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020288 RMS 0.000004055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022094 RMS 0.000003307 Search for a saddle point. Step number 41 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 16 20 21 23 24 25 26 27 28 29 30 32 33 34 35 37 38 39 40 41 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 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08914 0.00089 0.00123 0.00193 0.00300 Eigenvalues --- 0.00836 0.01012 0.01483 0.01933 0.02192 Eigenvalues --- 0.02559 0.02904 0.03037 0.03057 0.03076 Eigenvalues --- 0.03148 0.03174 0.03304 0.03332 0.03381 Eigenvalues --- 0.03417 0.03851 0.04050 0.04129 0.04513 Eigenvalues --- 0.04675 0.05860 0.05910 0.06499 0.06665 Eigenvalues --- 0.06786 0.06838 0.06874 0.07302 0.07382 Eigenvalues --- 0.07397 0.07477 0.07700 0.08436 0.08813 Eigenvalues --- 0.09027 0.09515 0.09589 0.09734 0.10067 Eigenvalues --- 0.11740 0.12894 0.14402 0.14637 0.15873 Eigenvalues --- 0.16399 0.16836 0.23365 0.24196 0.24498 Eigenvalues --- 0.24557 0.25062 0.25252 0.25401 0.25406 Eigenvalues --- 0.25431 0.25433 0.25455 0.25472 0.25589 Eigenvalues --- 0.26130 0.26779 0.27044 0.27081 0.27451 Eigenvalues --- 0.27499 0.31518 0.31808 0.34600 0.34687 Eigenvalues --- 0.34806 0.35049 0.38112 0.38969 0.41213 Eigenvalues --- 0.43275 0.47742 0.49538 0.76771 Eigenvectors required to have negative eigenvalues: A38 A11 D19 D63 A39 1 -0.35801 -0.32053 -0.25327 -0.24115 0.22861 D65 D23 D25 D24 D17 1 -0.22259 0.20785 0.16877 0.16729 -0.16471 RFO step: Lambda0=5.602090597D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82824 0.00000 0.00000 0.00000 0.00000 2.82825 R2 2.90783 0.00000 0.00000 0.00000 0.00000 2.90783 R3 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 R4 2.09717 0.00000 0.00000 0.00000 0.00000 2.09716 R5 2.65182 0.00002 0.00000 0.00005 0.00005 2.65187 R6 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R7 2.82252 0.00000 0.00000 -0.00001 -0.00001 2.82251 R8 2.63432 0.00002 0.00000 0.00000 0.00000 2.63431 R9 2.90710 0.00000 0.00000 -0.00001 -0.00001 2.90709 R10 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 R11 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 R12 2.90280 0.00000 0.00000 0.00000 0.00000 2.90280 R13 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 R14 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 R15 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 R16 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R17 2.80059 0.00000 0.00000 -0.00001 -0.00001 2.80058 R18 2.95317 0.00000 0.00000 -0.00001 -0.00001 2.95316 R19 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 R20 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R21 2.70935 -0.00001 0.00000 -0.00001 -0.00001 2.70934 R22 2.82811 0.00000 0.00000 0.00000 0.00000 2.82811 R23 2.04138 0.00000 0.00000 0.00000 0.00000 2.04137 R24 2.95891 0.00000 0.00000 0.00000 0.00000 2.95891 R25 2.08654 0.00000 0.00000 0.00000 0.00000 2.08655 R26 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 R27 2.92979 0.00000 0.00000 0.00000 0.00000 2.92979 R28 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R29 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R30 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 R31 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 A1 1.96547 0.00000 0.00000 0.00000 0.00000 1.96547 A2 1.91155 0.00000 0.00000 0.00001 0.00001 1.91155 A3 1.90796 0.00000 0.00000 -0.00001 -0.00001 1.90795 A4 1.91442 0.00000 0.00000 0.00000 0.00000 1.91443 A5 1.91625 0.00000 0.00000 -0.00001 -0.00001 1.91625 A6 1.84425 0.00000 0.00000 0.00000 0.00000 1.84425 A7 2.10354 0.00000 0.00000 -0.00003 -0.00003 2.10351 A8 2.01095 0.00000 0.00000 0.00002 0.00002 2.01097 A9 2.14976 0.00000 0.00000 0.00001 0.00001 2.14977 A10 2.16118 0.00000 0.00000 0.00002 0.00002 2.16120 A11 1.88581 0.00002 0.00000 -0.00003 -0.00003 1.88578 A12 2.22796 -0.00001 0.00000 0.00001 0.00001 2.22797 A13 1.94630 0.00000 0.00000 0.00000 0.00000 1.94630 A14 1.90935 0.00000 0.00000 0.00000 0.00000 1.90934 A15 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A16 1.91951 0.00000 0.00000 0.00001 0.00001 1.91952 A17 1.92261 0.00000 0.00000 -0.00001 -0.00001 1.92260 A18 1.84896 0.00000 0.00000 0.00000 0.00000 1.84896 A19 1.93742 0.00000 0.00000 0.00001 0.00001 1.93744 A20 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A21 1.91385 0.00000 0.00000 -0.00001 -0.00001 1.91385 A22 1.92383 0.00000 0.00000 -0.00001 -0.00001 1.92382 A23 1.91196 0.00000 0.00000 0.00000 0.00000 1.91196 A24 1.85564 0.00000 0.00000 0.00000 0.00000 1.85564 A25 1.93930 0.00000 0.00000 0.00001 0.00001 1.93931 A26 1.91917 0.00000 0.00000 0.00001 0.00001 1.91918 A27 1.91268 0.00000 0.00000 -0.00001 -0.00001 1.91267 A28 1.92352 0.00000 0.00000 0.00000 0.00000 1.92352 A29 1.91059 0.00000 0.00000 -0.00001 -0.00001 1.91058 A30 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A31 1.83709 0.00000 0.00000 0.00001 0.00001 1.83710 A32 1.96911 0.00000 0.00000 0.00000 0.00000 1.96911 A33 1.94168 0.00000 0.00000 -0.00001 -0.00001 1.94167 A34 1.92024 0.00000 0.00000 0.00000 0.00000 1.92024 A35 1.93641 0.00000 0.00000 0.00000 0.00000 1.93641 A36 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A37 2.33892 -0.00001 0.00000 -0.00003 -0.00003 2.33889 A38 1.86881 0.00002 0.00000 -0.00001 -0.00001 1.86880 A39 2.01431 0.00000 0.00000 0.00004 0.00004 2.01435 A40 1.94716 0.00000 0.00000 -0.00001 -0.00001 1.94715 A41 2.11473 0.00000 0.00000 0.00000 0.00000 2.11473 A42 2.04674 0.00000 0.00000 0.00001 0.00001 2.04675 A43 1.84995 0.00000 0.00000 0.00002 0.00002 1.84997 A44 1.98312 0.00000 0.00000 -0.00001 -0.00001 1.98310 A45 1.93551 0.00000 0.00000 0.00000 0.00000 1.93552 A46 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A47 1.93185 0.00000 0.00000 -0.00001 -0.00001 1.93184 A48 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 A49 2.01442 0.00000 0.00000 0.00001 0.00001 2.01443 A50 1.88403 0.00000 0.00000 0.00001 0.00001 1.88404 A51 1.90385 0.00000 0.00000 -0.00001 -0.00001 1.90384 A52 1.89148 0.00000 0.00000 0.00001 0.00001 1.89148 A53 1.89951 0.00000 0.00000 -0.00001 -0.00001 1.89950 A54 1.86495 0.00000 0.00000 0.00000 0.00000 1.86495 A55 2.00290 0.00000 0.00000 0.00001 0.00001 2.00291 A56 1.89132 0.00000 0.00000 0.00000 0.00000 1.89133 A57 1.90561 0.00000 0.00000 -0.00001 -0.00001 1.90561 A58 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A59 1.90069 0.00000 0.00000 -0.00001 -0.00001 1.90068 A60 1.86227 0.00000 0.00000 0.00000 0.00000 1.86226 D1 -0.01488 0.00000 0.00000 -0.00003 -0.00003 -0.01491 D2 -2.95508 0.00000 0.00000 -0.00004 -0.00004 -2.95512 D3 2.12033 0.00000 0.00000 -0.00002 -0.00002 2.12030 D4 -0.81987 0.00000 0.00000 -0.00004 -0.00004 -0.81990 D5 -2.14986 0.00000 0.00000 -0.00002 -0.00002 -2.14988 D6 1.19313 0.00000 0.00000 -0.00003 -0.00003 1.19310 D7 0.73138 0.00000 0.00000 0.00004 0.00004 0.73142 D8 2.86576 0.00000 0.00000 0.00005 0.00005 2.86581 D9 -1.38233 0.00000 0.00000 0.00005 0.00005 -1.38228 D10 -1.40221 0.00000 0.00000 0.00003 0.00003 -1.40218 D11 0.73218 0.00000 0.00000 0.00004 0.00004 0.73221 D12 2.76726 0.00000 0.00000 0.00004 0.00004 2.76730 D13 2.86168 0.00000 0.00000 0.00003 0.00003 2.86171 D14 -1.28712 0.00000 0.00000 0.00004 0.00004 -1.28708 D15 0.74797 0.00000 0.00000 0.00004 0.00004 0.74801 D16 -0.39016 0.00000 0.00000 -0.00004 -0.00004 -0.39019 D17 2.62310 0.00000 0.00000 -0.00008 -0.00008 2.62302 D18 2.53351 0.00000 0.00000 -0.00002 -0.00002 2.53348 D19 -0.73642 0.00000 0.00000 -0.00007 -0.00007 -0.73649 D20 0.02340 0.00000 0.00000 0.00009 0.00009 0.02349 D21 2.15066 0.00000 0.00000 0.00010 0.00010 2.15076 D22 -2.11139 0.00000 0.00000 0.00010 0.00010 -2.11129 D23 -2.96388 0.00000 0.00000 0.00014 0.00014 -2.96374 D24 -0.83662 0.00000 0.00000 0.00016 0.00016 -0.83647 D25 1.18451 0.00000 0.00000 0.00015 0.00015 1.18466 D26 -3.12949 0.00000 0.00000 0.00002 0.00002 -3.12948 D27 -0.38835 0.00000 0.00000 0.00002 0.00002 -0.38833 D28 -0.12260 0.00000 0.00000 -0.00003 -0.00003 -0.12263 D29 2.61855 0.00000 0.00000 -0.00003 -0.00003 2.61852 D30 0.69968 0.00000 0.00000 -0.00007 -0.00007 0.69961 D31 2.83333 0.00000 0.00000 -0.00007 -0.00007 2.83326 D32 -1.41532 0.00000 0.00000 -0.00007 -0.00007 -1.41539 D33 -1.42170 0.00000 0.00000 -0.00007 -0.00007 -1.42177 D34 0.71195 0.00000 0.00000 -0.00007 -0.00007 0.71188 D35 2.74649 0.00000 0.00000 -0.00008 -0.00008 2.74641 D36 2.82986 0.00000 0.00000 -0.00008 -0.00008 2.82978 D37 -1.31967 0.00000 0.00000 -0.00008 -0.00008 -1.31975 D38 0.71486 0.00000 0.00000 -0.00008 -0.00008 0.71478 D39 -1.09453 0.00000 0.00000 0.00000 0.00000 -1.09453 D40 3.05679 0.00000 0.00000 -0.00001 -0.00001 3.05678 D41 1.02041 0.00000 0.00000 -0.00001 -0.00001 1.02040 D42 3.05759 0.00000 0.00000 0.00000 0.00000 3.05759 D43 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D44 -1.11065 0.00000 0.00000 -0.00001 -0.00001 -1.11066 D45 1.02158 0.00000 0.00000 0.00000 0.00000 1.02158 D46 -1.11028 0.00000 0.00000 -0.00001 -0.00001 -1.11030 D47 3.13652 0.00000 0.00000 -0.00001 -0.00001 3.13651 D48 2.05171 0.00000 0.00000 0.00005 0.00005 2.05176 D49 -0.66462 0.00000 0.00000 0.00006 0.00006 -0.66456 D50 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D51 1.42956 0.00000 0.00000 0.00007 0.00007 1.42963 D52 -0.04696 0.00000 0.00000 0.00005 0.00005 -0.04691 D53 -2.76329 0.00000 0.00000 0.00006 0.00006 -2.76323 D54 -0.40188 0.00000 0.00000 -0.00002 -0.00002 -0.40190 D55 1.72023 0.00000 0.00000 -0.00001 -0.00001 1.72022 D56 -2.54092 0.00000 0.00000 -0.00002 -0.00002 -2.54093 D57 -2.52809 0.00000 0.00000 -0.00003 -0.00003 -2.52812 D58 -0.40598 0.00000 0.00000 -0.00002 -0.00002 -0.40600 D59 1.61605 0.00000 0.00000 -0.00003 -0.00003 1.61603 D60 1.70027 0.00000 0.00000 -0.00003 -0.00003 1.70023 D61 -2.46081 0.00000 0.00000 -0.00002 -0.00002 -2.46083 D62 -0.43877 0.00000 0.00000 -0.00003 -0.00003 -0.43880 D63 -1.45463 0.00000 0.00000 -0.00005 -0.00005 -1.45468 D64 2.30544 0.00000 0.00000 -0.00006 -0.00006 2.30538 D65 1.37135 0.00000 0.00000 -0.00006 -0.00006 1.37129 D66 -1.15177 0.00000 0.00000 -0.00007 -0.00007 -1.15184 D67 -0.73468 0.00000 0.00000 -0.00002 -0.00002 -0.73470 D68 1.35972 0.00000 0.00000 -0.00001 -0.00001 1.35971 D69 -2.83231 0.00000 0.00000 -0.00002 -0.00002 -2.83234 D70 1.81476 0.00000 0.00000 -0.00001 -0.00001 1.81475 D71 -2.37402 0.00000 0.00000 0.00000 0.00000 -2.37403 D72 -0.28287 0.00000 0.00000 -0.00001 -0.00001 -0.28289 D73 -0.29905 0.00000 0.00000 0.00007 0.00007 -0.29898 D74 1.81950 0.00000 0.00000 0.00009 0.00009 1.81959 D75 -2.44338 0.00000 0.00000 0.00008 0.00008 -2.44330 D76 -2.44241 0.00000 0.00000 0.00007 0.00007 -2.44234 D77 -0.32387 0.00000 0.00000 0.00009 0.00009 -0.32377 D78 1.69644 0.00000 0.00000 0.00009 0.00009 1.69653 D79 1.80096 0.00000 0.00000 0.00008 0.00008 1.80105 D80 -2.36367 0.00000 0.00000 0.00010 0.00010 -2.36357 D81 -0.34337 0.00000 0.00000 0.00010 0.00010 -0.34327 D82 0.91845 0.00000 0.00000 -0.00006 -0.00006 0.91839 D83 -1.20112 0.00000 0.00000 -0.00007 -0.00007 -1.20118 D84 3.06014 0.00000 0.00000 -0.00006 -0.00006 3.06008 D85 -1.19607 0.00000 0.00000 -0.00008 -0.00008 -1.19615 D86 2.96755 0.00000 0.00000 -0.00009 -0.00009 2.96746 D87 0.94562 0.00000 0.00000 -0.00008 -0.00008 0.94554 D88 3.06508 0.00000 0.00000 -0.00007 -0.00007 3.06501 D89 0.94551 0.00000 0.00000 -0.00008 -0.00008 0.94543 D90 -1.07642 0.00000 0.00000 -0.00008 -0.00008 -1.07649 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.288854D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5388 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1102 -DE/DX = 0.0 ! ! R4 R(1,12) 1.1098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4033 -DE/DX = 0.0 ! ! R6 R(2,8) 1.086 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4936 -DE/DX = 0.0 ! ! R8 R(3,17) 1.394 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5384 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1095 -DE/DX = 0.0 ! ! R11 R(4,15) 1.1083 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R13 R(5,10) 1.1046 -DE/DX = 0.0 ! ! R14 R(5,14) 1.107 -DE/DX = 0.0 ! ! R15 R(6,11) 1.1046 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1071 -DE/DX = 0.0 ! ! R17 R(16,17) 1.482 -DE/DX = 0.0 ! ! R18 R(16,21) 1.5628 -DE/DX = 0.0 ! ! R19 R(16,22) 1.1049 -DE/DX = 0.0 ! ! R20 R(16,27) 1.1044 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4337 -DE/DX = 0.0 ! ! R22 R(18,19) 1.4966 -DE/DX = 0.0 ! ! R23 R(18,23) 1.0802 -DE/DX = 0.0 ! ! R24 R(19,20) 1.5658 -DE/DX = 0.0 ! ! R25 R(19,24) 1.1042 -DE/DX = 0.0 ! ! R26 R(19,30) 1.1036 -DE/DX = 0.0 ! ! R27 R(20,21) 1.5504 -DE/DX = 0.0 ! ! R28 R(20,25) 1.106 -DE/DX = 0.0 ! ! R29 R(20,29) 1.1031 -DE/DX = 0.0 ! ! R30 R(21,26) 1.1058 -DE/DX = 0.0 ! ! R31 R(21,28) 1.1034 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6133 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5236 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.3181 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.6883 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.7931 -DE/DX = 0.0 ! ! A6 A(7,1,12) 105.6677 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.524 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.2189 -DE/DX = 0.0 ! ! A9 A(3,2,8) 123.1721 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.8265 -DE/DX = 0.0 ! ! A11 A(2,3,17) 108.0491 -DE/DX = 0.0 ! ! A12 A(4,3,17) 127.6528 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.5151 -DE/DX = 0.0 ! ! A14 A(3,4,9) 109.3974 -DE/DX = 0.0 ! ! A15 A(3,4,15) 109.6987 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.9797 -DE/DX = 0.0 ! ! A17 A(5,4,15) 110.1572 -DE/DX = 0.0 ! ! A18 A(9,4,15) 105.9374 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.0062 -DE/DX = 0.0 ! ! A20 A(4,5,10) 109.972 -DE/DX = 0.0 ! ! A21 A(4,5,14) 109.6556 -DE/DX = 0.0 ! ! A22 A(6,5,10) 110.2271 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.5475 -DE/DX = 0.0 ! ! A24 A(10,5,14) 106.3204 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.1138 -DE/DX = 0.0 ! ! A26 A(1,6,11) 109.9603 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.5887 -DE/DX = 0.0 ! ! A28 A(5,6,11) 110.2096 -DE/DX = 0.0 ! ! A29 A(5,6,13) 109.4685 -DE/DX = 0.0 ! ! A30 A(11,6,13) 106.3845 -DE/DX = 0.0 ! ! A31 A(17,16,21) 105.2576 -DE/DX = 0.0 ! ! A32 A(17,16,22) 112.8219 -DE/DX = 0.0 ! ! A33 A(17,16,27) 111.2502 -DE/DX = 0.0 ! ! A34 A(21,16,22) 110.0217 -DE/DX = 0.0 ! ! A35 A(21,16,27) 110.9482 -DE/DX = 0.0 ! ! A36 A(22,16,27) 106.6137 -DE/DX = 0.0 ! ! A37 A(3,17,16) 134.0102 -DE/DX = 0.0 ! ! A38 A(3,17,18) 107.0749 -DE/DX = 0.0 ! ! A39 A(16,17,18) 115.4116 -DE/DX = 0.0 ! ! A40 A(17,18,19) 111.5638 -DE/DX = 0.0 ! ! A41 A(17,18,23) 121.1652 -DE/DX = 0.0 ! ! A42 A(19,18,23) 117.2695 -DE/DX = 0.0 ! ! A43 A(18,19,20) 105.9943 -DE/DX = 0.0 ! ! A44 A(18,19,24) 113.6242 -DE/DX = 0.0 ! ! A45 A(18,19,30) 110.8968 -DE/DX = 0.0 ! ! A46 A(20,19,24) 109.2659 -DE/DX = 0.0 ! ! A47 A(20,19,30) 110.6869 -DE/DX = 0.0 ! ! A48 A(24,19,30) 106.4166 -DE/DX = 0.0 ! ! A49 A(19,20,21) 115.4178 -DE/DX = 0.0 ! ! A50 A(19,20,25) 107.9469 -DE/DX = 0.0 ! ! A51 A(19,20,29) 109.0823 -DE/DX = 0.0 ! ! A52 A(21,20,25) 108.3738 -DE/DX = 0.0 ! ! A53 A(21,20,29) 108.834 -DE/DX = 0.0 ! ! A54 A(25,20,29) 106.8538 -DE/DX = 0.0 ! ! A55 A(16,21,20) 114.7578 -DE/DX = 0.0 ! ! A56 A(16,21,26) 108.3648 -DE/DX = 0.0 ! ! A57 A(16,21,28) 109.1836 -DE/DX = 0.0 ! ! A58 A(20,21,26) 108.6322 -DE/DX = 0.0 ! ! A59 A(20,21,28) 108.9015 -DE/DX = 0.0 ! ! A60 A(26,21,28) 106.7 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8526 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.3133 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 121.4859 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -46.9748 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -123.1781 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 68.3612 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 41.9049 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) 164.1962 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -79.2018 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -80.3407 -DE/DX = 0.0 ! ! D11 D(7,1,6,11) 41.9506 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 158.5526 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 163.9624 -DE/DX = 0.0 ! ! D14 D(12,1,6,11) -73.7463 -DE/DX = 0.0 ! ! D15 D(12,1,6,13) 42.8556 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -22.3544 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 150.2924 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 145.1592 -DE/DX = 0.0 ! ! D19 D(8,2,3,17) -42.194 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 1.3407 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 123.2236 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) -120.9739 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -169.8179 -DE/DX = 0.0 ! ! D24 D(17,3,4,9) -47.935 -DE/DX = 0.0 ! ! D25 D(17,3,4,15) 67.8674 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -179.3068 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) -22.2506 -DE/DX = 0.0 ! ! D28 D(4,3,17,16) -7.0244 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) 150.0318 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 40.0885 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) 162.3377 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -81.092 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -81.4573 -DE/DX = 0.0 ! ! D34 D(9,4,5,10) 40.792 -DE/DX = 0.0 ! ! D35 D(9,4,5,14) 157.3622 -DE/DX = 0.0 ! ! D36 D(15,4,5,6) 162.139 -DE/DX = 0.0 ! ! D37 D(15,4,5,10) -75.6118 -DE/DX = 0.0 ! ! D38 D(15,4,5,14) 40.9585 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -62.7121 -DE/DX = 0.0 ! ! D40 D(4,5,6,11) 175.1413 -DE/DX = 0.0 ! ! D41 D(4,5,6,13) 58.4652 -DE/DX = 0.0 ! ! D42 D(10,5,6,1) 175.1871 -DE/DX = 0.0 ! ! D43 D(10,5,6,11) 53.0405 -DE/DX = 0.0 ! ! D44 D(10,5,6,13) -63.6356 -DE/DX = 0.0 ! ! D45 D(14,5,6,1) 58.532 -DE/DX = 0.0 ! ! D46 D(14,5,6,11) -63.6146 -DE/DX = 0.0 ! ! D47 D(14,5,6,13) 179.7093 -DE/DX = 0.0 ! ! D48 D(21,16,17,3) 117.5542 -DE/DX = 0.0 ! ! D49 D(21,16,17,18) -38.08 -DE/DX = 0.0 ! ! D50 D(22,16,17,3) -122.4582 -DE/DX = 0.0 ! ! D51 D(22,16,17,18) 81.9077 -DE/DX = 0.0 ! ! D52 D(27,16,17,3) -2.6908 -DE/DX = 0.0 ! ! D53 D(27,16,17,18) -158.325 -DE/DX = 0.0 ! ! D54 D(17,16,21,20) -23.0259 -DE/DX = 0.0 ! ! D55 D(17,16,21,26) 98.5621 -DE/DX = 0.0 ! ! D56 D(17,16,21,28) -145.5838 -DE/DX = 0.0 ! ! D57 D(22,16,21,20) -144.849 -DE/DX = 0.0 ! ! D58 D(22,16,21,26) -23.261 -DE/DX = 0.0 ! ! D59 D(22,16,21,28) 92.5931 -DE/DX = 0.0 ! ! D60 D(27,16,21,20) 97.4182 -DE/DX = 0.0 ! ! D61 D(27,16,21,26) -140.9938 -DE/DX = 0.0 ! ! D62 D(27,16,21,28) -25.1397 -DE/DX = 0.0 ! ! D63 D(3,17,18,19) -83.3441 -DE/DX = 0.0 ! ! D64 D(3,17,18,23) 132.0918 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 78.5724 -DE/DX = 0.0 ! ! D66 D(16,17,18,23) -65.9917 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -42.0943 -DE/DX = 0.0 ! ! D68 D(17,18,19,24) 77.9064 -DE/DX = 0.0 ! ! D69 D(17,18,19,30) -162.2796 -DE/DX = 0.0 ! ! D70 D(23,18,19,20) 103.9779 -DE/DX = 0.0 ! ! D71 D(23,18,19,24) -136.0214 -DE/DX = 0.0 ! ! D72 D(23,18,19,30) -16.2074 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) -17.1343 -DE/DX = 0.0 ! ! D74 D(18,19,20,25) 104.2495 -DE/DX = 0.0 ! ! D75 D(18,19,20,29) -139.9953 -DE/DX = 0.0 ! ! D76 D(24,19,20,21) -139.94 -DE/DX = 0.0 ! ! D77 D(24,19,20,25) -18.5562 -DE/DX = 0.0 ! ! D78 D(24,19,20,29) 97.199 -DE/DX = 0.0 ! ! D79 D(30,19,20,21) 103.1877 -DE/DX = 0.0 ! ! D80 D(30,19,20,25) -135.4286 -DE/DX = 0.0 ! ! D81 D(30,19,20,29) -19.6734 -DE/DX = 0.0 ! ! D82 D(19,20,21,16) 52.6232 -DE/DX = 0.0 ! ! D83 D(19,20,21,26) -68.8189 -DE/DX = 0.0 ! ! D84 D(19,20,21,28) 175.3332 -DE/DX = 0.0 ! ! D85 D(25,20,21,16) -68.53 -DE/DX = 0.0 ! ! D86 D(25,20,21,26) 170.0279 -DE/DX = 0.0 ! ! D87 D(25,20,21,28) 54.1799 -DE/DX = 0.0 ! ! D88 D(29,20,21,16) 175.6159 -DE/DX = 0.0 ! ! D89 D(29,20,21,26) 54.1739 -DE/DX = 0.0 ! ! D90 D(29,20,21,28) -61.6741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099429 -0.034354 0.329185 2 6 0 -1.202523 0.706125 1.018251 3 6 0 -1.662699 1.931617 0.512676 4 6 0 -0.857454 2.817704 -0.380245 5 6 0 0.515993 2.201361 -0.697020 6 6 0 0.398949 0.688270 -0.934621 7 1 0 0.745709 -0.181080 1.033962 8 1 0 -1.463032 0.334994 2.005049 9 1 0 -1.417259 2.999854 -1.320718 10 1 0 0.955486 2.694140 -1.582562 11 1 0 1.374648 0.274248 -1.245707 12 1 0 -0.450247 -1.053680 0.065561 13 1 0 -0.301461 0.499178 -1.770860 14 1 0 1.212109 2.391722 0.142432 15 1 0 -0.729960 3.810707 0.095226 16 6 0 -4.039313 3.095456 0.599959 17 6 0 -3.009263 2.059639 0.849822 18 6 0 -3.511033 0.737920 1.088260 19 6 0 -3.902392 0.059750 -0.187145 20 6 0 -4.644464 1.142137 -1.041231 21 6 0 -5.136500 2.385976 -0.257366 22 1 0 -4.483809 3.491169 1.530907 23 1 0 -4.095244 0.512070 1.968390 24 1 0 -3.044477 -0.332104 -0.761239 25 1 0 -3.954021 1.481482 -1.835873 26 1 0 -5.958552 2.077516 0.414868 27 1 0 -3.614554 3.960396 0.060332 28 1 0 -5.564961 3.111215 -0.970133 29 1 0 -5.507186 0.674632 -1.545301 30 1 0 -4.563931 -0.800934 0.011605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496642 0.000000 3 C 2.518437 1.403282 0.000000 4 C 3.035150 2.556097 1.493613 0.000000 5 C 2.535797 2.851523 2.506557 1.538371 0.000000 6 C 1.538757 2.525617 2.809088 2.533845 1.536098 7 H 1.110179 2.140792 3.245869 3.682775 2.953828 8 H 2.191883 1.085990 2.194595 3.495741 3.834194 9 H 3.696658 3.282999 2.136049 1.109526 2.182672 10 H 3.494611 3.920897 3.438947 2.178896 1.104613 11 H 2.179088 3.457431 3.881270 3.492917 2.179933 12 H 1.109772 2.137860 3.252991 3.918185 3.480006 13 H 2.176159 2.938347 3.019833 2.760164 2.172278 14 H 2.764210 3.072255 2.934843 2.176637 1.107021 15 H 3.903435 3.273182 2.138983 1.108324 2.184044 16 C 5.039020 3.732459 2.647722 3.340983 4.819998 17 C 3.622569 2.263775 1.394019 2.591912 3.852303 18 C 3.579336 2.309791 2.274324 3.677430 4.641749 19 C 3.839008 3.026561 3.001642 4.112814 4.936456 20 C 4.890758 4.034666 3.453813 4.193551 5.279276 21 C 5.619086 4.463774 3.587018 4.302525 5.672571 22 H 5.752933 4.334297 3.380482 4.154095 5.623637 23 H 4.353402 3.050943 3.170408 4.616852 5.587631 24 H 3.154519 2.763566 2.942210 3.853507 4.370300 25 H 4.673662 4.039547 3.311866 3.673291 4.668644 26 H 6.228697 4.986442 4.299442 5.215485 6.570493 27 H 5.327890 4.162425 2.851367 3.016861 4.552934 28 H 6.438546 5.363674 4.337951 4.753392 6.154708 29 H 5.767165 5.010280 4.538210 5.250725 6.271297 30 H 4.540956 3.818851 4.016846 5.194811 5.943194 6 7 8 9 10 6 C 0.000000 7 H 2.179756 0.000000 8 H 3.497633 2.467363 0.000000 9 H 2.964980 4.510133 4.261959 0.000000 10 H 2.180154 3.893212 4.928057 2.406646 0.000000 11 H 1.104616 2.408273 4.315499 3.902474 2.478920 12 H 2.180800 1.769051 2.591479 4.391813 4.328804 13 H 1.107080 3.070236 3.953947 2.775071 2.536381 14 H 2.173251 2.762548 3.854329 3.069888 1.770005 15 H 3.476296 4.358118 4.033038 1.770525 2.627246 16 C 5.277087 5.815539 4.028852 3.251662 5.465571 17 C 4.084213 4.376591 2.588393 2.851267 4.694498 18 C 4.402554 4.355154 2.279728 3.911958 5.559666 19 C 4.410816 4.811855 3.291192 4.013114 5.699664 20 C 5.064916 5.925479 4.478036 3.734176 5.836196 21 C 5.829415 6.546579 4.776967 3.916671 6.242067 22 H 6.146251 6.409387 4.394468 4.216264 6.317822 23 H 5.353157 4.978799 2.638416 4.917205 6.548325 24 H 3.595610 4.196555 3.255509 3.750040 5.082561 25 H 4.515505 5.752177 4.719337 3.000999 5.063394 26 H 6.645972 7.101525 5.076885 4.948364 7.223148 27 H 5.273039 6.091935 4.642683 2.767317 5.018742 28 H 6.437402 7.394604 5.777970 4.163981 6.562412 29 H 5.937638 6.817884 5.392172 4.710052 6.770962 30 H 5.267186 5.442584 3.857425 5.111029 6.724646 11 12 13 14 15 11 H 0.000000 12 H 2.610183 0.000000 13 H 1.770796 2.409554 0.000000 14 H 2.537133 3.826242 3.087605 0.000000 15 H 4.328281 4.872512 3.825195 2.405697 0.000000 16 C 6.377826 5.512015 5.131568 5.318083 3.423179 17 C 5.176633 4.105652 4.078628 4.293095 2.971679 18 C 5.434360 3.691092 4.304989 5.092910 4.261750 19 C 5.386438 3.636055 3.958277 5.630705 4.920745 20 C 6.084796 4.861899 4.450554 6.104258 4.871975 21 C 6.916014 5.822069 5.406318 6.361188 4.644542 22 H 7.237381 6.250801 6.111115 5.964909 4.031708 23 H 6.348755 4.399811 5.326814 5.919055 5.070985 24 H 4.486763 2.816790 3.038833 5.133652 4.822179 25 H 5.495491 4.724292 3.782902 5.606347 4.421425 26 H 7.732083 6.345694 6.266677 7.182711 5.517635 27 H 6.339208 5.929066 5.129316 5.075840 2.888686 28 H 7.502166 6.676774 5.930290 6.905371 5.000151 29 H 6.899978 5.581628 5.213563 7.137630 5.945433 30 H 6.164703 4.121795 4.799596 6.600971 5.997796 16 17 18 19 20 16 C 0.000000 17 C 1.482009 0.000000 18 C 2.464852 1.433726 0.000000 19 C 3.139075 2.423331 1.496574 0.000000 20 C 2.622054 2.663038 2.445974 1.565789 0.000000 21 C 1.562750 2.420227 2.677488 2.634251 1.550380 22 H 1.104912 2.165050 2.953407 3.881287 3.487070 23 H 2.923973 2.196707 1.080249 2.210908 3.123532 24 H 3.819781 2.883954 2.187069 1.104152 2.193568 25 H 2.923263 2.905132 3.049538 2.177681 1.106039 26 H 2.180353 2.981243 2.870248 2.943059 2.173013 27 H 1.104417 2.145355 3.384037 3.919073 3.196363 28 H 2.189301 3.309024 3.753416 3.562112 2.174773 29 H 3.552067 3.727529 3.305189 2.190441 1.103148 30 H 3.975329 3.361916 2.153103 1.103591 2.211442 21 22 23 24 25 21 C 0.000000 22 H 2.201223 0.000000 23 H 3.090264 3.036018 0.000000 24 H 3.466757 4.684339 3.044276 0.000000 25 H 2.169804 3.956606 3.928374 2.295910 0.000000 26 H 1.105810 2.327837 2.887209 3.959966 3.072334 27 H 2.212702 1.771545 3.970227 4.407439 3.139402 28 H 1.103443 2.751083 4.189337 4.272344 2.449625 29 H 2.173679 4.294559 3.790255 2.773663 1.774193 30 H 3.249089 4.553773 2.402636 1.768001 2.999098 26 27 28 29 30 26 H 0.000000 27 H 3.027418 0.000000 28 H 1.772477 2.363695 0.000000 29 H 2.452361 4.117809 2.504215 0.000000 30 H 3.223828 4.855301 4.155813 2.343284 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310012 -1.275619 -0.307701 2 6 0 -1.085135 -0.749608 -0.988087 3 6 0 -0.510029 0.464302 -0.582038 4 6 0 -1.253391 1.532456 0.150996 5 6 0 -2.708458 1.117793 0.429243 6 6 0 -2.791734 -0.361977 0.832903 7 1 0 -3.122648 -1.403278 -1.053238 8 1 0 -0.812836 -1.257648 -1.908479 9 1 0 -0.733326 1.754553 1.105591 10 1 0 -3.137094 1.754960 1.223257 11 1 0 -3.827697 -0.623283 1.113394 12 1 0 -2.102934 -2.291985 0.086904 13 1 0 -2.171446 -0.534218 1.733570 14 1 0 -3.324143 1.290428 -0.474429 15 1 0 -1.229658 2.473188 -0.434531 16 6 0 1.991888 1.330120 -0.616723 17 6 0 0.859965 0.397819 -0.831008 18 6 0 1.209946 -0.991224 -0.891360 19 6 0 1.437795 -1.560865 0.473677 20 6 0 2.253642 -0.481046 1.261129 21 6 0 2.940392 0.601144 0.388822 22 1 0 2.536787 1.564082 -1.549020 23 1 0 1.814239 -1.380961 -1.697507 24 1 0 0.505349 -1.784004 1.021312 25 1 0 1.563136 0.023207 1.962737 26 1 0 3.757663 0.126137 -0.184982 27 1 0 1.644204 2.293668 -0.203892 28 1 0 3.410445 1.348483 1.050730 29 1 0 3.020760 -0.984341 1.873632 30 1 0 1.999992 -2.508759 0.415838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335498 0.6665020 0.5960992 ********************************************************************** 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 -- -1.09677 -1.06029 -0.97995 -0.96040 -0.93603 Alpha occ. eigenvalues -- -0.87949 -0.80813 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58097 -0.56436 Alpha occ. eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49136 Alpha occ. eigenvalues -- -0.48192 -0.46757 -0.46338 -0.46029 -0.44501 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41773 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39297 -0.32975 -0.27357 Alpha virt. eigenvalues -- 0.00623 0.06470 0.15079 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15940 0.16769 0.17401 0.17880 Alpha virt. eigenvalues -- 0.18415 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21326 0.21827 0.22359 0.22492 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23684 0.23856 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09677 -1.06029 -0.97995 -0.96040 -0.93603 1 1 C 1S 0.18349 0.29851 -0.09046 -0.35216 0.30881 2 1PX 0.03714 0.00804 0.08242 -0.02124 0.00597 3 1PY 0.05039 0.07415 -0.01925 0.01030 -0.01096 4 1PZ 0.00631 0.03108 -0.07293 0.00665 -0.00704 5 2 C 1S 0.27680 0.19770 0.25832 -0.20614 0.15639 6 1PX 0.04003 -0.08246 0.12814 0.07652 -0.08054 7 1PY 0.07070 0.02886 0.08910 0.09649 -0.05878 8 1PZ 0.04777 0.05765 -0.01757 -0.01897 0.00992 9 3 C 1S 0.36350 0.14846 0.34920 0.16522 -0.04460 10 1PX 0.04513 -0.13661 0.09932 0.02350 0.04488 11 1PY -0.06000 0.00329 -0.10940 0.16704 -0.07657 12 1PZ -0.00101 0.03091 -0.07524 0.05575 -0.05690 13 4 C 1S 0.21098 0.26229 -0.04043 0.37541 -0.27363 14 1PX 0.00972 -0.06684 0.10800 0.00829 0.04042 15 1PY -0.06555 -0.06001 -0.03347 0.00796 -0.01114 16 1PZ -0.02173 -0.00096 -0.05911 -0.00874 -0.01330 17 5 C 1S 0.17302 0.33458 -0.26449 0.18697 -0.19519 18 1PX 0.04347 0.04855 0.01880 0.08144 -0.06080 19 1PY -0.03398 -0.06213 0.04305 0.08860 -0.07698 20 1PZ -0.00955 -0.00536 -0.02683 -0.01332 0.00650 21 6 C 1S 0.17324 0.34086 -0.27876 -0.14036 0.10971 22 1PX 0.03247 0.03576 0.01542 -0.00828 0.00618 23 1PY 0.01643 0.03456 -0.04087 0.11811 -0.11572 24 1PZ -0.03934 -0.06272 0.00894 0.04752 -0.04417 25 7 H 1S 0.06808 0.11994 -0.04533 -0.15354 0.13991 26 8 H 1S 0.10611 0.05257 0.12555 -0.10257 0.07124 27 9 H 1S 0.08821 0.09633 -0.02315 0.16905 -0.11881 28 10 H 1S 0.06091 0.12682 -0.12177 0.09091 -0.09726 29 11 H 1S 0.06022 0.13041 -0.12891 -0.06836 0.05571 30 12 H 1S 0.06906 0.10937 -0.03706 -0.16612 0.14249 31 13 H 1S 0.07511 0.13960 -0.11472 -0.05478 0.03980 32 14 H 1S 0.07135 0.13945 -0.11037 0.07268 -0.07775 33 15 H 1S 0.07829 0.09443 -0.01550 0.17680 -0.12283 34 16 C 1S 0.23465 -0.22488 -0.14106 0.28474 0.37256 35 1PX -0.03553 -0.00937 -0.09866 -0.02708 0.02222 36 1PY -0.07633 0.06265 -0.00046 0.00473 -0.00481 37 1PZ 0.02503 -0.02900 -0.06072 0.00249 0.00396 38 17 C 1S 0.37939 -0.15803 0.26375 0.15767 0.12731 39 1PX -0.02867 -0.11356 -0.18334 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0.01810 0.00639 0.07503 0.12095 10 1PX -0.06904 -0.00821 -0.01518 0.00875 0.10715 11 1PY -0.02529 -0.01254 -0.02235 0.06485 -0.23376 12 1PZ 0.01127 0.00958 0.00946 0.07243 -0.12858 13 4 C 1S -0.03423 0.15651 0.02151 -0.14541 0.33219 14 1PX 0.06551 -0.02743 -0.02188 -0.13106 0.08274 15 1PY 0.05056 0.11198 0.02008 0.00268 0.10832 16 1PZ 0.01552 0.02241 -0.01477 -0.05610 0.02406 17 5 C 1S 0.36297 -0.23765 -0.08859 -0.20817 0.00436 18 1PX -0.15579 0.09148 0.03984 0.14409 -0.07995 19 1PY 0.05467 -0.13595 -0.03545 -0.11317 -0.03853 20 1PZ -0.01273 0.05609 0.01440 0.09532 0.02413 21 6 C 1S -0.27004 -0.19493 -0.02560 -0.26203 -0.07347 22 1PX 0.05713 -0.00608 -0.00776 -0.04067 0.02913 23 1PY -0.04422 0.10247 0.03807 0.10854 -0.01980 24 1PZ -0.11177 -0.10367 -0.00242 -0.16607 -0.06030 25 7 H 1S 0.16887 -0.05821 -0.06240 0.03517 0.11331 26 8 H 1S -0.24268 -0.12546 -0.05346 -0.29051 0.11867 27 9 H 1S -0.01534 -0.13345 0.00261 0.16713 -0.26171 28 10 H 1S -0.28538 0.19352 0.07039 0.14805 -0.01557 29 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-0.15648 -0.08042 49 1PZ -0.01671 0.02015 -0.06265 0.01312 0.09740 50 20 C 1S -0.03038 -0.31439 0.35427 0.12897 -0.03907 51 1PX -0.06845 0.00637 -0.03952 0.01638 0.07593 52 1PY -0.01896 -0.09694 -0.02987 0.07936 0.02062 53 1PZ 0.02094 -0.20607 0.21286 0.09407 -0.03707 54 21 C 1S 0.25146 0.09138 0.10850 -0.06874 -0.04939 55 1PX 0.16364 0.00029 0.08232 -0.01468 -0.06336 56 1PY -0.01904 0.00307 0.05838 -0.00858 0.04526 57 1PZ -0.01254 0.11379 -0.08349 -0.07681 -0.02682 58 22 H 1S -0.01532 -0.05710 0.18741 0.06812 0.17837 59 23 H 1S -0.02390 -0.03595 -0.29615 0.09453 -0.21968 60 24 H 1S 0.02061 0.17103 0.23521 -0.22959 -0.22746 61 25 H 1S -0.01661 0.34120 -0.34734 -0.14795 0.08169 62 26 H 1S -0.26724 -0.01269 -0.12829 0.01669 0.06626 63 27 H 1S -0.08440 -0.00204 0.15866 0.00661 0.21925 64 28 H 1S -0.18495 -0.11852 -0.07728 0.08875 0.02813 65 29 H 1S 0.04695 0.22972 -0.29431 -0.08898 0.00645 66 30 H 1S 0.04214 0.23778 0.27627 -0.24960 -0.11408 66 V Eigenvalues -- 0.25300 1 1 C 1S -0.04199 2 1PX 0.00135 3 1PY 0.00977 4 1PZ 0.01647 5 2 C 1S -0.07517 6 1PX -0.09180 7 1PY -0.04213 8 1PZ 0.01355 9 3 C 1S 0.14581 10 1PX 0.15704 11 1PY -0.08777 12 1PZ -0.06296 13 4 C 1S 0.12175 14 1PX -0.00214 15 1PY 0.03827 16 1PZ 0.00702 17 5 C 1S -0.03158 18 1PX -0.02711 19 1PY -0.02398 20 1PZ 0.00398 21 6 C 1S -0.00465 22 1PX 0.01882 23 1PY -0.00070 24 1PZ -0.00650 25 7 H 1S 0.03088 26 8 H 1S 0.05607 27 9 H 1S -0.08160 28 10 H 1S 0.02071 29 11 H 1S 0.01543 30 12 H 1S 0.01786 31 13 H 1S -0.00486 32 14 H 1S 0.01425 33 15 H 1S -0.09303 34 16 C 1S -0.15238 35 1PX -0.04388 36 1PY -0.03065 37 1PZ 0.06489 38 17 C 1S -0.13881 39 1PX 0.20535 40 1PY 0.05125 41 1PZ -0.06664 42 18 C 1S -0.23264 43 1PX -0.28677 44 1PY 0.18064 45 1PZ 0.32608 46 19 C 1S -0.14408 47 1PX 0.17739 48 1PY -0.02941 49 1PZ -0.12511 50 20 C 1S 0.07255 51 1PX -0.07192 52 1PY -0.00427 53 1PZ 0.04799 54 21 C 1S 0.07702 55 1PX 0.04212 56 1PY 0.01162 57 1PZ -0.03622 58 22 H 1S 0.14984 59 23 H 1S 0.55150 60 24 H 1S 0.25362 61 25 H 1S -0.10409 62 26 H 1S -0.08823 63 27 H 1S 0.08532 64 28 H 1S -0.04486 65 29 H 1S -0.02132 66 30 H 1S -0.02204 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08423 2 1PX -0.02259 1.05748 3 1PY -0.03443 -0.01434 1.07308 4 1PZ -0.00794 0.06017 -0.03576 1.06299 5 2 C 1S 0.22827 0.39748 0.18000 -0.19922 1.12885 6 1PX -0.35973 -0.42002 -0.27766 0.31455 0.01619 7 1PY -0.13669 -0.24925 0.01408 0.09375 -0.02441 8 1PZ 0.20885 0.32309 0.11195 -0.05109 -0.05094 9 3 C 1S -0.00349 -0.00837 -0.01389 0.00587 0.29456 10 1PX 0.00508 0.00649 0.00534 -0.01523 -0.22705 11 1PY 0.00953 0.03703 0.00332 0.00130 -0.44201 12 1PZ -0.00750 -0.02600 0.03229 -0.02198 -0.08703 13 4 C 1S -0.01353 -0.00557 -0.01323 -0.00195 -0.00586 14 1PX 0.00441 -0.00381 0.00591 0.01220 -0.00256 15 1PY 0.01466 0.00735 0.01401 -0.00199 0.02189 16 1PZ 0.00342 0.00336 0.00192 -0.00162 0.00765 17 5 C 1S -0.00466 0.00632 -0.01022 0.00677 -0.02443 18 1PX 0.00202 -0.00041 0.00518 -0.00601 -0.01897 19 1PY 0.00447 -0.01049 0.01958 0.01230 0.01096 20 1PZ 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1.08260 35 1PX 1.03149 36 1PY 1.05711 37 1PZ 1.07967 38 17 C 1S 1.09570 39 1PX 0.94970 40 1PY 0.97654 41 1PZ 1.03955 42 18 C 1S 1.13358 43 1PX 1.03941 44 1PY 1.01456 45 1PZ 0.99611 46 19 C 1S 1.08655 47 1PX 1.09764 48 1PY 1.04507 49 1PZ 1.01010 50 20 C 1S 1.09497 51 1PX 1.08411 52 1PY 1.02493 53 1PZ 1.04594 54 21 C 1S 1.09381 55 1PX 1.04756 56 1PY 1.04922 57 1PZ 1.05255 58 22 H 1S 0.85933 59 23 H 1S 0.87511 60 24 H 1S 0.85929 61 25 H 1S 0.86934 62 26 H 1S 0.87117 63 27 H 1S 0.86371 64 28 H 1S 0.87885 65 29 H 1S 0.87945 66 30 H 1S 0.87359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.277774 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123379 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.003330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.266721 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.244659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.242549 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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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 0.869343 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.871169 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.863708 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.878846 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.879449 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873587 Mulliken charges: 1 1 C -0.277774 2 C -0.123379 3 C -0.003330 4 C -0.266721 5 C -0.244659 6 C -0.242549 7 H 0.138945 8 H 0.146254 9 H 0.141376 10 H 0.122612 11 H 0.121687 12 H 0.139987 13 H 0.132554 14 H 0.132987 15 H 0.140313 16 C -0.250870 17 C -0.061489 18 C -0.183660 19 C -0.239355 20 C -0.249953 21 C -0.243135 22 H 0.140666 23 H 0.124890 24 H 0.140705 25 H 0.130657 26 H 0.128831 27 H 0.136292 28 H 0.121154 29 H 0.120551 30 H 0.126413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001158 2 C 0.022875 3 C -0.003330 4 C 0.014968 5 C 0.010940 6 C 0.011693 16 C 0.026088 17 C -0.061489 18 C -0.058770 19 C 0.027764 20 C 0.001254 21 C 0.006850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1488 Y= 0.0425 Z= 0.9406 Tot= 0.9533 N-N= 4.165501192897D+02 E-N=-7.493160786453D+02 KE=-4.355701492063D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096773 -1.165219 2 O -1.060291 -1.128005 3 O -0.979946 -1.037336 4 O -0.960401 -1.028350 5 O -0.936033 -1.004576 6 O -0.879495 -0.942629 7 O -0.808135 -0.861923 8 O -0.787429 -0.841109 9 O -0.746780 -0.811141 10 O -0.729540 -0.785843 11 O -0.656262 -0.722223 12 O -0.619997 -0.666321 13 O -0.600922 -0.641296 14 O -0.580974 -0.629583 15 O -0.564360 -0.614929 16 O -0.551967 -0.579110 17 O -0.527370 -0.575233 18 O -0.526715 -0.568744 19 O -0.502929 -0.542380 20 O -0.491364 -0.522676 21 O -0.481915 -0.521015 22 O -0.467568 -0.497504 23 O -0.463378 -0.509550 24 O -0.460294 -0.502370 25 O -0.445007 -0.509670 26 O -0.433190 -0.482501 27 O -0.428838 -0.465090 28 O -0.417728 -0.473949 29 O -0.416591 -0.462658 30 O -0.404730 -0.449169 31 O -0.392966 -0.455801 32 O -0.329750 -0.412678 33 O -0.273567 -0.367926 34 V 0.006228 -0.332381 35 V 0.064696 -0.299453 36 V 0.150792 -0.218383 37 V 0.152221 -0.220564 38 V 0.154120 -0.223036 39 V 0.158271 -0.212570 40 V 0.159405 -0.228692 41 V 0.167695 -0.225251 42 V 0.174007 -0.229653 43 V 0.178795 -0.218925 44 V 0.184146 -0.246988 45 V 0.189282 -0.221033 46 V 0.204827 -0.246547 47 V 0.209605 -0.259330 48 V 0.211067 -0.262564 49 V 0.212297 -0.259896 50 V 0.213264 -0.252366 51 V 0.218271 -0.241086 52 V 0.223591 -0.252333 53 V 0.224925 -0.256949 54 V 0.226429 -0.245536 55 V 0.230233 -0.242788 56 V 0.231407 -0.254293 57 V 0.236835 -0.265446 58 V 0.238555 -0.271452 59 V 0.240598 -0.266716 60 V 0.241489 -0.271312 61 V 0.242008 -0.266861 62 V 0.243842 -0.267484 63 V 0.244527 -0.276818 64 V 0.245179 -0.262216 65 V 0.251027 -0.247079 66 V 0.253000 -0.244058 Total kinetic energy from orbitals=-4.355701492063D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C12H18|CP2215|23-Mar-2018| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.0994289155,- 0.0343542745,0.3291854391|C,-1.2025229753,0.7061245749,1.0182505394|C, -1.6626994755,1.9316167393,0.5126756155|C,-0.8574544397,2.8177043469,- 0.3802454996|C,0.515993397,2.2013607748,-0.6970204508|C,0.398949167,0. 6882702826,-0.934621243|H,0.7457093967,-0.1810804599,1.0339624318|H,-1 .4630321506,0.3349943094,2.005048913|H,-1.4172594914,2.9998542566,-1.3 207177937|H,0.9554856172,2.6941398213,-1.5825623952|H,1.3746477761,0.2 742484549,-1.2457068909|H,-0.4502465898,-1.053679672,0.0655613519|H,-0 .3014605661,0.4991778675,-1.7708604588|H,1.2121094665,2.3917222015,0.1 424315146|H,-0.729960112,3.8107069655,0.0952255522|C,-4.0393129957,3.0 954562713,0.5999588803|C,-3.0092629452,2.0596390197,0.8498216585|C,-3. 5110333734,0.7379195585,1.0882602418|C,-3.9023919129,0.0597503019,-0.1 871445037|C,-4.6444636723,1.142137212,-1.0412313857|C,-5.1364999124,2. 3859761067,-0.2573664032|H,-4.4838091257,3.4911694151,1.5309073604|H,- 4.0952435355,0.5120699765,1.9683902434|H,-3.0444774797,-0.332104245,-0 .761238787|H,-3.9540208325,1.4814821383,-1.8358732295|H,-5.9585521461, 2.0775163227,0.4148678473|H,-3.6145539095,3.9603957759,0.0603318052|H, -5.5649609772,3.1112151969,-0.9701333455|H,-5.5071857721,0.6746322065, -1.5453008104|H,-4.5639310145,-0.8009339459,0.0116045023||Version=EM64 W-G09RevD.01|State=1-A|HF=0.0903657|RMSD=6.836e-009|RMSF=4.055e-006|Di pole=0.0327272,-0.0296604,-0.3724299|PG=C01 [X(C12H18)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 16:29:40 2018. 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=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0994289155,-0.0343542745,0.3291854391 C,0,-1.2025229753,0.7061245749,1.0182505394 C,0,-1.6626994755,1.9316167393,0.5126756155 C,0,-0.8574544397,2.8177043469,-0.3802454996 C,0,0.515993397,2.2013607748,-0.6970204508 C,0,0.398949167,0.6882702826,-0.934621243 H,0,0.7457093967,-0.1810804599,1.0339624318 H,0,-1.4630321506,0.3349943094,2.005048913 H,0,-1.4172594914,2.9998542566,-1.3207177937 H,0,0.9554856172,2.6941398213,-1.5825623952 H,0,1.3746477761,0.2742484549,-1.2457068909 H,0,-0.4502465898,-1.053679672,0.0655613519 H,0,-0.3014605661,0.4991778675,-1.7708604588 H,0,1.2121094665,2.3917222015,0.1424315146 H,0,-0.729960112,3.8107069655,0.0952255522 C,0,-4.0393129957,3.0954562713,0.5999588803 C,0,-3.0092629452,2.0596390197,0.8498216585 C,0,-3.5110333734,0.7379195585,1.0882602418 C,0,-3.9023919129,0.0597503019,-0.1871445037 C,0,-4.6444636723,1.142137212,-1.0412313857 C,0,-5.1364999124,2.3859761067,-0.2573664032 H,0,-4.4838091257,3.4911694151,1.5309073604 H,0,-4.0952435355,0.5120699765,1.9683902434 H,0,-3.0444774797,-0.332104245,-0.761238787 H,0,-3.9540208325,1.4814821383,-1.8358732295 H,0,-5.9585521461,2.0775163227,0.4148678473 H,0,-3.6145539095,3.9603957759,0.0603318052 H,0,-5.5649609772,3.1112151969,-0.9701333455 H,0,-5.5071857721,0.6746322065,-1.5453008104 H,0,-4.5639310145,-0.8009339459,0.0116045023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4966 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5388 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1102 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.1098 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4033 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4936 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.394 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5384 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.1095 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.1083 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5361 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.1046 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.107 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.1046 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1071 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.482 calculate D2E/DX2 analytically ! ! R18 R(16,21) 1.5628 calculate D2E/DX2 analytically ! ! R19 R(16,22) 1.1049 calculate D2E/DX2 analytically ! ! R20 R(16,27) 1.1044 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4337 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.4966 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.0802 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.5658 calculate D2E/DX2 analytically ! ! R25 R(19,24) 1.1042 calculate D2E/DX2 analytically ! ! R26 R(19,30) 1.1036 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.5504 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.106 calculate D2E/DX2 analytically ! ! R29 R(20,29) 1.1031 calculate D2E/DX2 analytically ! ! R30 R(21,26) 1.1058 calculate D2E/DX2 analytically ! ! R31 R(21,28) 1.1034 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.6133 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5236 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.3181 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.6883 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 109.7931 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 105.6677 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.524 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.2189 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 123.1721 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.8265 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 108.0491 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 127.6528 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.5151 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 109.3974 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 109.6987 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 109.9797 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 110.1572 calculate D2E/DX2 analytically ! ! A18 A(9,4,15) 105.9374 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.0062 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 109.972 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 109.6556 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 110.2271 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.5475 calculate D2E/DX2 analytically ! ! A24 A(10,5,14) 106.3204 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 111.1138 calculate D2E/DX2 analytically ! ! A26 A(1,6,11) 109.9603 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 109.5887 calculate D2E/DX2 analytically ! ! A28 A(5,6,11) 110.2096 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 109.4685 calculate D2E/DX2 analytically ! ! A30 A(11,6,13) 106.3845 calculate D2E/DX2 analytically ! ! A31 A(17,16,21) 105.2576 calculate D2E/DX2 analytically ! ! A32 A(17,16,22) 112.8219 calculate D2E/DX2 analytically ! ! A33 A(17,16,27) 111.2502 calculate D2E/DX2 analytically ! ! A34 A(21,16,22) 110.0217 calculate D2E/DX2 analytically ! ! A35 A(21,16,27) 110.9482 calculate D2E/DX2 analytically ! ! A36 A(22,16,27) 106.6137 calculate D2E/DX2 analytically ! ! A37 A(3,17,16) 134.0102 calculate D2E/DX2 analytically ! ! A38 A(3,17,18) 107.0749 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 115.4116 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 111.5638 calculate D2E/DX2 analytically ! ! A41 A(17,18,23) 121.1652 calculate D2E/DX2 analytically ! ! A42 A(19,18,23) 117.2695 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 105.9943 calculate D2E/DX2 analytically ! ! A44 A(18,19,24) 113.6242 calculate D2E/DX2 analytically ! ! A45 A(18,19,30) 110.8968 calculate D2E/DX2 analytically ! ! A46 A(20,19,24) 109.2659 calculate D2E/DX2 analytically ! ! A47 A(20,19,30) 110.6869 calculate D2E/DX2 analytically ! ! A48 A(24,19,30) 106.4166 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 115.4178 calculate D2E/DX2 analytically ! ! A50 A(19,20,25) 107.9469 calculate D2E/DX2 analytically ! ! A51 A(19,20,29) 109.0823 calculate D2E/DX2 analytically ! ! A52 A(21,20,25) 108.3738 calculate D2E/DX2 analytically ! ! A53 A(21,20,29) 108.834 calculate D2E/DX2 analytically ! ! A54 A(25,20,29) 106.8538 calculate D2E/DX2 analytically ! ! A55 A(16,21,20) 114.7578 calculate D2E/DX2 analytically ! ! A56 A(16,21,26) 108.3648 calculate D2E/DX2 analytically ! ! A57 A(16,21,28) 109.1836 calculate D2E/DX2 analytically ! ! A58 A(20,21,26) 108.6322 calculate D2E/DX2 analytically ! ! A59 A(20,21,28) 108.9015 calculate D2E/DX2 analytically ! ! A60 A(26,21,28) 106.7 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8526 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.3133 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 121.4859 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -46.9748 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -123.1781 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 68.3612 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 41.9049 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,11) 164.1962 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -79.2018 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -80.3407 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,11) 41.9506 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 158.5526 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 163.9624 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,11) -73.7463 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,13) 42.8556 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -22.3544 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) 150.2924 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 145.1592 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,17) -42.194 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 1.3407 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) 123.2236 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) -120.9739 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -169.8179 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,9) -47.935 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,15) 67.8674 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -179.3068 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,18) -22.2506 calculate D2E/DX2 analytically ! ! D28 D(4,3,17,16) -7.0244 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,18) 150.0318 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 40.0885 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,10) 162.3377 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -81.092 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) -81.4573 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,10) 40.792 calculate D2E/DX2 analytically ! ! D35 D(9,4,5,14) 157.3622 calculate D2E/DX2 analytically ! ! D36 D(15,4,5,6) 162.139 calculate D2E/DX2 analytically ! ! D37 D(15,4,5,10) -75.6118 calculate D2E/DX2 analytically ! ! D38 D(15,4,5,14) 40.9585 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -62.7121 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,11) 175.1413 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,13) 58.4652 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,1) 175.1871 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,11) 53.0405 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,13) -63.6356 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,1) 58.532 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,11) -63.6146 calculate D2E/DX2 analytically ! ! D47 D(14,5,6,13) 179.7093 calculate D2E/DX2 analytically ! ! D48 D(21,16,17,3) 117.5542 calculate D2E/DX2 analytically ! ! D49 D(21,16,17,18) -38.08 calculate D2E/DX2 analytically ! ! D50 D(22,16,17,3) -122.4582 calculate D2E/DX2 analytically ! ! D51 D(22,16,17,18) 81.9077 calculate D2E/DX2 analytically ! ! D52 D(27,16,17,3) -2.6908 calculate D2E/DX2 analytically ! ! D53 D(27,16,17,18) -158.325 calculate D2E/DX2 analytically ! ! D54 D(17,16,21,20) -23.0259 calculate D2E/DX2 analytically ! ! D55 D(17,16,21,26) 98.5621 calculate D2E/DX2 analytically ! ! D56 D(17,16,21,28) -145.5838 calculate D2E/DX2 analytically ! ! D57 D(22,16,21,20) -144.849 calculate D2E/DX2 analytically ! ! D58 D(22,16,21,26) -23.261 calculate D2E/DX2 analytically ! ! D59 D(22,16,21,28) 92.5931 calculate D2E/DX2 analytically ! ! D60 D(27,16,21,20) 97.4182 calculate D2E/DX2 analytically ! ! D61 D(27,16,21,26) -140.9938 calculate D2E/DX2 analytically ! ! D62 D(27,16,21,28) -25.1397 calculate D2E/DX2 analytically ! ! D63 D(3,17,18,19) -83.3441 calculate D2E/DX2 analytically ! ! D64 D(3,17,18,23) 132.0918 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 78.5724 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,23) -65.9917 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -42.0943 calculate D2E/DX2 analytically ! ! D68 D(17,18,19,24) 77.9064 calculate D2E/DX2 analytically ! ! D69 D(17,18,19,30) -162.2796 calculate D2E/DX2 analytically ! ! D70 D(23,18,19,20) 103.9779 calculate D2E/DX2 analytically ! ! D71 D(23,18,19,24) -136.0214 calculate D2E/DX2 analytically ! ! D72 D(23,18,19,30) -16.2074 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,21) -17.1343 calculate D2E/DX2 analytically ! ! D74 D(18,19,20,25) 104.2495 calculate D2E/DX2 analytically ! ! D75 D(18,19,20,29) -139.9953 calculate D2E/DX2 analytically ! ! D76 D(24,19,20,21) -139.94 calculate D2E/DX2 analytically ! ! D77 D(24,19,20,25) -18.5562 calculate D2E/DX2 analytically ! ! D78 D(24,19,20,29) 97.199 calculate D2E/DX2 analytically ! ! D79 D(30,19,20,21) 103.1877 calculate D2E/DX2 analytically ! ! D80 D(30,19,20,25) -135.4286 calculate D2E/DX2 analytically ! ! D81 D(30,19,20,29) -19.6734 calculate D2E/DX2 analytically ! ! D82 D(19,20,21,16) 52.6232 calculate D2E/DX2 analytically ! ! D83 D(19,20,21,26) -68.8189 calculate D2E/DX2 analytically ! ! D84 D(19,20,21,28) 175.3332 calculate D2E/DX2 analytically ! ! D85 D(25,20,21,16) -68.53 calculate D2E/DX2 analytically ! ! D86 D(25,20,21,26) 170.0279 calculate D2E/DX2 analytically ! ! D87 D(25,20,21,28) 54.1799 calculate D2E/DX2 analytically ! ! D88 D(29,20,21,16) 175.6159 calculate D2E/DX2 analytically ! ! D89 D(29,20,21,26) 54.1739 calculate D2E/DX2 analytically ! ! D90 D(29,20,21,28) -61.6741 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 -0.099429 -0.034354 0.329185 2 6 0 -1.202523 0.706125 1.018251 3 6 0 -1.662699 1.931617 0.512676 4 6 0 -0.857454 2.817704 -0.380245 5 6 0 0.515993 2.201361 -0.697020 6 6 0 0.398949 0.688270 -0.934621 7 1 0 0.745709 -0.181080 1.033962 8 1 0 -1.463032 0.334994 2.005049 9 1 0 -1.417259 2.999854 -1.320718 10 1 0 0.955486 2.694140 -1.582562 11 1 0 1.374648 0.274248 -1.245707 12 1 0 -0.450247 -1.053680 0.065561 13 1 0 -0.301461 0.499178 -1.770860 14 1 0 1.212109 2.391722 0.142432 15 1 0 -0.729960 3.810707 0.095226 16 6 0 -4.039313 3.095456 0.599959 17 6 0 -3.009263 2.059639 0.849822 18 6 0 -3.511033 0.737920 1.088260 19 6 0 -3.902392 0.059750 -0.187145 20 6 0 -4.644464 1.142137 -1.041231 21 6 0 -5.136500 2.385976 -0.257366 22 1 0 -4.483809 3.491169 1.530907 23 1 0 -4.095244 0.512070 1.968390 24 1 0 -3.044477 -0.332104 -0.761239 25 1 0 -3.954021 1.481482 -1.835873 26 1 0 -5.958552 2.077516 0.414868 27 1 0 -3.614554 3.960396 0.060332 28 1 0 -5.564961 3.111215 -0.970133 29 1 0 -5.507186 0.674632 -1.545301 30 1 0 -4.563931 -0.800934 0.011605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496642 0.000000 3 C 2.518437 1.403282 0.000000 4 C 3.035150 2.556097 1.493613 0.000000 5 C 2.535797 2.851523 2.506557 1.538371 0.000000 6 C 1.538757 2.525617 2.809088 2.533845 1.536098 7 H 1.110179 2.140792 3.245869 3.682775 2.953828 8 H 2.191883 1.085990 2.194595 3.495741 3.834194 9 H 3.696658 3.282999 2.136049 1.109526 2.182672 10 H 3.494611 3.920897 3.438947 2.178896 1.104613 11 H 2.179088 3.457431 3.881270 3.492917 2.179933 12 H 1.109772 2.137860 3.252991 3.918185 3.480006 13 H 2.176159 2.938347 3.019833 2.760164 2.172278 14 H 2.764210 3.072255 2.934843 2.176637 1.107021 15 H 3.903435 3.273182 2.138983 1.108324 2.184044 16 C 5.039020 3.732459 2.647722 3.340983 4.819998 17 C 3.622569 2.263775 1.394019 2.591912 3.852303 18 C 3.579336 2.309791 2.274324 3.677430 4.641749 19 C 3.839008 3.026561 3.001642 4.112814 4.936456 20 C 4.890758 4.034666 3.453813 4.193551 5.279276 21 C 5.619086 4.463774 3.587018 4.302525 5.672571 22 H 5.752933 4.334297 3.380482 4.154095 5.623637 23 H 4.353402 3.050943 3.170408 4.616852 5.587631 24 H 3.154519 2.763566 2.942210 3.853507 4.370300 25 H 4.673662 4.039547 3.311866 3.673291 4.668644 26 H 6.228697 4.986442 4.299442 5.215485 6.570493 27 H 5.327890 4.162425 2.851367 3.016861 4.552934 28 H 6.438546 5.363674 4.337951 4.753392 6.154708 29 H 5.767165 5.010280 4.538210 5.250725 6.271297 30 H 4.540956 3.818851 4.016846 5.194811 5.943194 6 7 8 9 10 6 C 0.000000 7 H 2.179756 0.000000 8 H 3.497633 2.467363 0.000000 9 H 2.964980 4.510133 4.261959 0.000000 10 H 2.180154 3.893212 4.928057 2.406646 0.000000 11 H 1.104616 2.408273 4.315499 3.902474 2.478920 12 H 2.180800 1.769051 2.591479 4.391813 4.328804 13 H 1.107080 3.070236 3.953947 2.775071 2.536381 14 H 2.173251 2.762548 3.854329 3.069888 1.770005 15 H 3.476296 4.358118 4.033038 1.770525 2.627246 16 C 5.277087 5.815539 4.028852 3.251662 5.465571 17 C 4.084213 4.376591 2.588393 2.851267 4.694498 18 C 4.402554 4.355154 2.279728 3.911958 5.559666 19 C 4.410816 4.811855 3.291192 4.013114 5.699664 20 C 5.064916 5.925479 4.478036 3.734176 5.836196 21 C 5.829415 6.546579 4.776967 3.916671 6.242067 22 H 6.146251 6.409387 4.394468 4.216264 6.317822 23 H 5.353157 4.978799 2.638416 4.917205 6.548325 24 H 3.595610 4.196555 3.255509 3.750040 5.082561 25 H 4.515505 5.752177 4.719337 3.000999 5.063394 26 H 6.645972 7.101525 5.076885 4.948364 7.223148 27 H 5.273039 6.091935 4.642683 2.767317 5.018742 28 H 6.437402 7.394604 5.777970 4.163981 6.562412 29 H 5.937638 6.817884 5.392172 4.710052 6.770962 30 H 5.267186 5.442584 3.857425 5.111029 6.724646 11 12 13 14 15 11 H 0.000000 12 H 2.610183 0.000000 13 H 1.770796 2.409554 0.000000 14 H 2.537133 3.826242 3.087605 0.000000 15 H 4.328281 4.872512 3.825195 2.405697 0.000000 16 C 6.377826 5.512015 5.131568 5.318083 3.423179 17 C 5.176633 4.105652 4.078628 4.293095 2.971679 18 C 5.434360 3.691092 4.304989 5.092910 4.261750 19 C 5.386438 3.636055 3.958277 5.630705 4.920745 20 C 6.084796 4.861899 4.450554 6.104258 4.871975 21 C 6.916014 5.822069 5.406318 6.361188 4.644542 22 H 7.237381 6.250801 6.111115 5.964909 4.031708 23 H 6.348755 4.399811 5.326814 5.919055 5.070985 24 H 4.486763 2.816790 3.038833 5.133652 4.822179 25 H 5.495491 4.724292 3.782902 5.606347 4.421425 26 H 7.732083 6.345694 6.266677 7.182711 5.517635 27 H 6.339208 5.929066 5.129316 5.075840 2.888686 28 H 7.502166 6.676774 5.930290 6.905371 5.000151 29 H 6.899978 5.581628 5.213563 7.137630 5.945433 30 H 6.164703 4.121795 4.799596 6.600971 5.997796 16 17 18 19 20 16 C 0.000000 17 C 1.482009 0.000000 18 C 2.464852 1.433726 0.000000 19 C 3.139075 2.423331 1.496574 0.000000 20 C 2.622054 2.663038 2.445974 1.565789 0.000000 21 C 1.562750 2.420227 2.677488 2.634251 1.550380 22 H 1.104912 2.165050 2.953407 3.881287 3.487070 23 H 2.923973 2.196707 1.080249 2.210908 3.123532 24 H 3.819781 2.883954 2.187069 1.104152 2.193568 25 H 2.923263 2.905132 3.049538 2.177681 1.106039 26 H 2.180353 2.981243 2.870248 2.943059 2.173013 27 H 1.104417 2.145355 3.384037 3.919073 3.196363 28 H 2.189301 3.309024 3.753416 3.562112 2.174773 29 H 3.552067 3.727529 3.305189 2.190441 1.103148 30 H 3.975329 3.361916 2.153103 1.103591 2.211442 21 22 23 24 25 21 C 0.000000 22 H 2.201223 0.000000 23 H 3.090264 3.036018 0.000000 24 H 3.466757 4.684339 3.044276 0.000000 25 H 2.169804 3.956606 3.928374 2.295910 0.000000 26 H 1.105810 2.327837 2.887209 3.959966 3.072334 27 H 2.212702 1.771545 3.970227 4.407439 3.139402 28 H 1.103443 2.751083 4.189337 4.272344 2.449625 29 H 2.173679 4.294559 3.790255 2.773663 1.774193 30 H 3.249089 4.553773 2.402636 1.768001 2.999098 26 27 28 29 30 26 H 0.000000 27 H 3.027418 0.000000 28 H 1.772477 2.363695 0.000000 29 H 2.452361 4.117809 2.504215 0.000000 30 H 3.223828 4.855301 4.155813 2.343284 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310012 -1.275619 -0.307701 2 6 0 -1.085135 -0.749608 -0.988087 3 6 0 -0.510029 0.464302 -0.582038 4 6 0 -1.253391 1.532456 0.150996 5 6 0 -2.708458 1.117793 0.429243 6 6 0 -2.791734 -0.361977 0.832903 7 1 0 -3.122648 -1.403278 -1.053238 8 1 0 -0.812836 -1.257648 -1.908479 9 1 0 -0.733326 1.754553 1.105591 10 1 0 -3.137094 1.754960 1.223257 11 1 0 -3.827697 -0.623283 1.113394 12 1 0 -2.102934 -2.291985 0.086904 13 1 0 -2.171446 -0.534218 1.733570 14 1 0 -3.324143 1.290428 -0.474429 15 1 0 -1.229658 2.473188 -0.434531 16 6 0 1.991888 1.330120 -0.616723 17 6 0 0.859965 0.397819 -0.831008 18 6 0 1.209946 -0.991224 -0.891360 19 6 0 1.437795 -1.560865 0.473677 20 6 0 2.253642 -0.481046 1.261129 21 6 0 2.940392 0.601144 0.388822 22 1 0 2.536787 1.564082 -1.549020 23 1 0 1.814239 -1.380961 -1.697507 24 1 0 0.505349 -1.784004 1.021312 25 1 0 1.563136 0.023207 1.962737 26 1 0 3.757663 0.126137 -0.184982 27 1 0 1.644204 2.293668 -0.203892 28 1 0 3.410445 1.348483 1.050730 29 1 0 3.020760 -0.984341 1.873632 30 1 0 1.999992 -2.508759 0.415838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335498 0.6665020 0.5960992 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.365290904795 -2.410570337163 -0.581471563544 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.050608260058 -1.416553493604 -1.867213378453 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.963814909747 0.877403319945 -1.099892494314 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.368566663564 2.895921410153 0.285340551429 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.118243607652 2.112322282132 0.811151036471 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.275613095399 -0.684038231530 1.573957852267 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -5.900950273186 -2.651810368749 -1.990330557780 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.536036668939 -2.376609827386 -3.606502891600 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.385785524299 3.315624961070 2.089265138971 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.928247686011 3.316393530879 2.311620610150 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -7.233299913139 -1.177834218927 2.104010626956 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.973969717867 -4.331223873860 0.164224904375 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -4.103438613948 -1.009524964662 3.275972675210 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -6.281720427522 2.438555845072 -0.896541633423 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.323717036167 4.673647612205 -0.821144365877 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 34 - 37 3.764122660356 2.513563382151 -1.165438293878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 1.625099254644 0.751769165695 -1.570376645866 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 42 - 45 2.286466868232 -1.873141362951 -1.684426174394 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 46 - 49 2.717039132348 -2.949607816801 0.895119686526 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 50 - 53 4.258765755306 -0.909044937341 2.383188478216 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 54 - 57 5.556534695250 1.135997613249 0.734767733772 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 58 - 58 4.793833033893 2.955687545872 -2.927223935046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 3.428414838491 -2.609638930079 -3.207823285978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 0.954970752923 -3.371278275499 1.930000256881 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 2.953899306067 0.043854507134 3.709034712551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 7.100953969160 0.238363626044 -0.349565376002 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 3.107095441809 4.334404390860 -0.385299337766 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 6.444806322997 2.548264454893 1.985591154701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 5.708409612844 -1.860135141750 3.540650656774 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 3.779437033372 -4.740866836726 0.785819917512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5501192897 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903656749443E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 1.0021 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=2.22D-01 Max=4.22D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=4.20D-02 Max=3.66D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=1.26D-02 Max=2.71D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=2.43D-03 Max=3.76D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=3.23D-04 Max=3.18D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=6.38D-05 Max=7.50D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=1.55D-05 Max=1.92D-04 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=2.46D-06 Max=2.41D-05 NDo= 93 LinEq1: Iter= 8 NonCon= 31 RMS=4.54D-07 Max=4.92D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=6.65D-08 Max=9.65D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 3 RMS=1.29D-08 Max=1.75D-07 NDo= 93 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.82D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.03 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 -- -1.09677 -1.06029 -0.97995 -0.96040 -0.93603 Alpha occ. eigenvalues -- -0.87949 -0.80813 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58097 -0.56436 Alpha occ. eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49136 Alpha occ. eigenvalues -- -0.48192 -0.46757 -0.46338 -0.46029 -0.44501 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41773 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39297 -0.32975 -0.27357 Alpha virt. eigenvalues -- 0.00623 0.06470 0.15079 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15940 0.16769 0.17401 0.17880 Alpha virt. eigenvalues -- 0.18415 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21326 0.21827 0.22359 0.22492 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23684 0.23856 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09677 -1.06029 -0.97995 -0.96040 -0.93603 1 1 C 1S 0.18349 0.29851 -0.09046 -0.35216 0.30881 2 1PX 0.03714 0.00804 0.08242 -0.02124 0.00597 3 1PY 0.05039 0.07415 -0.01925 0.01030 -0.01096 4 1PZ 0.00631 0.03108 -0.07293 0.00665 -0.00704 5 2 C 1S 0.27680 0.19770 0.25832 -0.20614 0.15639 6 1PX 0.04003 -0.08246 0.12814 0.07652 -0.08054 7 1PY 0.07070 0.02886 0.08910 0.09649 -0.05878 8 1PZ 0.04777 0.05765 -0.01757 -0.01897 0.00992 9 3 C 1S 0.36350 0.14846 0.34920 0.16522 -0.04460 10 1PX 0.04513 -0.13661 0.09932 0.02350 0.04488 11 1PY -0.06000 0.00329 -0.10940 0.16704 -0.07657 12 1PZ -0.00101 0.03091 -0.07524 0.05575 -0.05690 13 4 C 1S 0.21098 0.26229 -0.04043 0.37541 -0.27363 14 1PX 0.00972 -0.06684 0.10800 0.00829 0.04042 15 1PY -0.06555 -0.06001 -0.03347 0.00796 -0.01114 16 1PZ -0.02173 -0.00096 -0.05911 -0.00874 -0.01330 17 5 C 1S 0.17302 0.33458 -0.26449 0.18697 -0.19519 18 1PX 0.04347 0.04855 0.01880 0.08144 -0.06080 19 1PY -0.03398 -0.06213 0.04305 0.08860 -0.07698 20 1PZ -0.00955 -0.00536 -0.02683 -0.01332 0.00650 21 6 C 1S 0.17324 0.34086 -0.27876 -0.14036 0.10971 22 1PX 0.03247 0.03576 0.01542 -0.00828 0.00618 23 1PY 0.01643 0.03456 -0.04087 0.11811 -0.11572 24 1PZ -0.03934 -0.06272 0.00894 0.04752 -0.04417 25 7 H 1S 0.06808 0.11994 -0.04533 -0.15354 0.13991 26 8 H 1S 0.10611 0.05257 0.12555 -0.10257 0.07124 27 9 H 1S 0.08821 0.09633 -0.02315 0.16905 -0.11881 28 10 H 1S 0.06091 0.12682 -0.12177 0.09091 -0.09726 29 11 H 1S 0.06022 0.13041 -0.12891 -0.06836 0.05571 30 12 H 1S 0.06906 0.10937 -0.03706 -0.16612 0.14249 31 13 H 1S 0.07511 0.13960 -0.11472 -0.05478 0.03980 32 14 H 1S 0.07135 0.13945 -0.11037 0.07268 -0.07775 33 15 H 1S 0.07829 0.09443 -0.01550 0.17680 -0.12283 34 16 C 1S 0.23465 -0.22488 -0.14106 0.28474 0.37256 35 1PX -0.03553 -0.00937 -0.09866 -0.02708 0.02222 36 1PY -0.07633 0.06265 -0.00046 0.00473 -0.00481 37 1PZ 0.02503 -0.02900 -0.06072 0.00249 0.00396 38 17 C 1S 0.37939 -0.15803 0.26375 0.15767 0.12731 39 1PX -0.02867 -0.11356 -0.18334 0.00609 0.09160 40 1PY -0.06338 0.02075 -0.09177 0.13997 0.09663 41 1PZ 0.04879 -0.02196 -0.01795 0.01875 -0.01756 42 18 C 1S 0.30414 -0.17937 0.16209 -0.14596 -0.12272 43 1PX -0.02602 -0.04137 -0.09917 -0.00623 -0.02328 44 1PY 0.09178 -0.03801 0.07812 0.08129 0.09532 45 1PZ 0.06980 -0.05616 -0.03426 -0.06781 -0.10104 46 19 C 1S 0.24957 -0.20411 -0.07593 -0.29621 -0.37111 47 1PX -0.00062 -0.03046 -0.06990 -0.00396 -0.01679 48 1PY 0.07649 -0.05906 -0.01769 -0.00458 -0.00349 49 1PZ -0.03819 0.01397 -0.07233 0.00420 -0.01559 50 20 C 1S 0.22597 -0.24015 -0.28926 -0.15633 -0.20085 51 1PX -0.02443 0.00453 -0.04300 0.04067 0.06524 52 1PY 0.00660 -0.01370 -0.04046 0.08409 0.12088 53 1PZ -0.06429 0.05770 0.02022 0.00568 -0.00675 54 21 C 1S 0.21690 -0.25331 -0.33128 0.10213 0.19583 55 1PX -0.06267 0.05248 0.01339 -0.01824 -0.01422 56 1PY -0.02471 0.02298 0.01911 0.07841 0.10592 57 1PZ -0.01589 0.01190 -0.02659 -0.06188 -0.09025 58 22 H 1S 0.08395 -0.08716 -0.06228 0.12155 0.17250 59 23 H 1S 0.09997 -0.06973 0.04672 -0.05964 -0.04352 60 24 H 1S 0.10511 -0.06734 -0.01975 -0.13554 -0.16120 61 25 H 1S 0.09738 -0.09702 -0.12080 -0.06019 -0.08635 62 26 H 1S 0.08938 -0.10713 -0.14346 0.03770 0.08316 63 27 H 1S 0.09034 -0.07845 -0.05919 0.14101 0.16105 64 28 H 1S 0.07709 -0.09624 -0.15137 0.05123 0.09565 65 29 H 1S 0.07985 -0.09224 -0.13396 -0.07557 -0.09935 66 30 H 1S 0.08614 -0.07813 -0.04349 -0.13451 -0.17211 6 7 8 9 10 O O O O O Eigenvalues -- -0.87949 -0.80813 -0.78743 -0.74678 -0.72954 1 1 C 1S -0.09795 0.27352 -0.03036 0.12192 0.19519 2 1PX -0.10603 0.01661 0.12882 -0.10066 -0.03945 3 1PY 0.01476 -0.09430 -0.00236 -0.06673 -0.11990 4 1PZ 0.10939 -0.07168 -0.17610 0.09519 -0.10806 5 2 C 1S -0.27049 -0.03569 0.26864 -0.23145 -0.07499 6 1PX 0.04691 -0.16763 -0.01901 -0.01989 -0.09170 7 1PY -0.04310 -0.12944 -0.08268 -0.03986 -0.15556 8 1PZ -0.01382 0.03648 -0.07971 0.04931 -0.04240 9 3 C 1S -0.21016 -0.11967 -0.18799 -0.03425 -0.18297 10 1PX 0.14233 -0.09978 -0.14596 0.02464 0.13961 11 1PY 0.00673 0.16628 -0.15352 0.13901 0.05148 12 1PZ -0.01210 0.10478 -0.06059 0.09581 -0.01819 13 4 C 1S -0.17258 0.28475 -0.02220 0.23038 0.01880 14 1PX -0.08093 0.05810 -0.20955 0.11110 -0.09538 15 1PY 0.02771 0.08144 0.04041 0.06785 0.11614 16 1PZ 0.05774 0.00094 0.04186 0.01772 0.04653 17 5 C 1S 0.19330 -0.15403 0.28565 -0.21274 0.15319 18 1PX -0.09910 0.13303 -0.02552 0.12228 -0.04095 19 1PY -0.06638 0.09796 0.13745 -0.00681 0.14333 20 1PZ 0.06250 -0.06342 -0.04132 0.00093 -0.04029 21 6 C 1S 0.27602 -0.21009 -0.27015 0.06986 -0.19510 22 1PX -0.05980 0.06365 0.01706 0.01931 -0.01392 23 1PY 0.05721 -0.11741 0.15163 -0.15533 0.01063 24 1PZ 0.05088 -0.08532 -0.06366 0.01129 -0.10589 25 7 H 1S -0.04113 0.14759 0.00081 0.06442 0.15816 26 8 H 1S -0.09762 -0.02172 0.18940 -0.11744 0.01457 27 9 H 1S -0.06658 0.15212 -0.04270 0.14808 0.02102 28 10 H 1S 0.11256 -0.09318 0.16392 -0.12726 0.11264 29 11 H 1S 0.15554 -0.12593 -0.16201 0.04477 -0.09897 30 12 H 1S -0.03926 0.15976 -0.03520 0.09863 0.12522 31 13 H 1S 0.12280 -0.10084 -0.16083 0.05843 -0.14585 32 14 H 1S 0.08274 -0.07149 0.16872 -0.13691 0.11836 33 15 H 1S -0.08038 0.16794 -0.00532 0.13205 0.05206 34 16 C 1S 0.14418 0.24738 -0.02108 -0.27367 -0.04460 35 1PX -0.08016 -0.01805 0.16089 0.05927 -0.18697 36 1PY -0.03687 0.07410 -0.02526 -0.14034 -0.10111 37 1PZ -0.08236 -0.04985 0.02516 0.06611 -0.06737 38 17 C 1S 0.22137 -0.09844 -0.17404 0.02634 0.24647 39 1PX 0.14573 0.14942 0.11618 0.00814 0.11635 40 1PY -0.07025 0.12900 -0.16244 -0.19351 -0.03369 41 1PZ -0.02450 0.02257 -0.06606 -0.00392 -0.03067 42 18 C 1S 0.32587 0.00720 0.23503 0.31716 0.06756 43 1PX 0.04172 0.07994 0.03232 0.07001 0.00544 44 1PY 0.04408 -0.12273 -0.07119 0.02442 0.19540 45 1PZ 0.00950 0.07880 -0.05567 -0.07176 -0.09740 46 19 C 1S 0.11805 0.26868 -0.02002 -0.14872 -0.24012 47 1PX -0.05360 -0.02209 -0.02442 0.00197 0.06549 48 1PY -0.01720 -0.08851 -0.02781 0.05851 0.17202 49 1PZ -0.13692 -0.01554 -0.15601 -0.20029 0.05178 50 20 C 1S -0.29780 -0.15775 -0.19098 -0.10570 0.27517 51 1PX -0.08248 -0.09865 0.05932 0.10636 -0.00794 52 1PY -0.07078 -0.11621 0.05514 0.12300 0.03347 53 1PZ -0.05523 -0.04025 -0.08972 -0.09338 0.11839 54 21 C 1S -0.25164 -0.17013 0.20067 0.22265 -0.20839 55 1PX -0.04741 -0.05616 0.08134 0.10688 -0.13048 56 1PY 0.04845 0.07603 0.04384 -0.05589 -0.13280 57 1PZ -0.12280 -0.11867 -0.06097 0.03522 0.09473 58 22 H 1S 0.07574 0.13823 0.02193 -0.15714 -0.05578 59 23 H 1S 0.15317 0.02246 0.16161 0.20109 0.03261 60 24 H 1S 0.03913 0.13846 -0.03952 -0.13300 -0.14833 61 25 H 1S -0.14429 -0.07871 -0.12897 -0.08958 0.18028 62 26 H 1S -0.10822 -0.08275 0.13463 0.15236 -0.14906 63 27 H 1S 0.04082 0.14482 -0.04759 -0.18788 -0.05363 64 28 H 1S -0.14880 -0.10254 0.10746 0.11885 -0.14968 65 29 H 1S -0.16688 -0.09351 -0.10692 -0.06926 0.15311 66 30 H 1S 0.05042 0.15906 0.00228 -0.09032 -0.17984 11 12 13 14 15 O O O O O Eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58097 -0.56436 1 1 C 1S 0.16843 -0.05305 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0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.86934 62 26 H 1S 0.00000 0.87117 63 27 H 1S 0.00000 0.00000 0.86371 64 28 H 1S 0.00000 0.00000 0.00000 0.87885 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87945 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87359 Gross orbital populations: 1 1 1 C 1S 1.08423 2 1PX 1.05748 3 1PY 1.07308 4 1PZ 1.06299 5 2 C 1S 1.12885 6 1PX 0.95481 7 1PY 0.97809 8 1PZ 1.06163 9 3 C 1S 1.09137 10 1PX 0.96138 11 1PY 0.95680 12 1PZ 0.99378 13 4 C 1S 1.08137 14 1PX 1.01038 15 1PY 1.06138 16 1PZ 1.11358 17 5 C 1S 1.08600 18 1PX 1.01623 19 1PY 1.01251 20 1PZ 1.12991 21 6 C 1S 1.08597 22 1PX 1.11752 23 1PY 0.98753 24 1PZ 1.05153 25 7 H 1S 0.86105 26 8 H 1S 0.85375 27 9 H 1S 0.85862 28 10 H 1S 0.87739 29 11 H 1S 0.87831 30 12 H 1S 0.86001 31 13 H 1S 0.86745 32 14 H 1S 0.86701 33 15 H 1S 0.85969 34 16 C 1S 1.08260 35 1PX 1.03149 36 1PY 1.05711 37 1PZ 1.07967 38 17 C 1S 1.09570 39 1PX 0.94970 40 1PY 0.97654 41 1PZ 1.03955 42 18 C 1S 1.13358 43 1PX 1.03941 44 1PY 1.01456 45 1PZ 0.99611 46 19 C 1S 1.08655 47 1PX 1.09764 48 1PY 1.04507 49 1PZ 1.01010 50 20 C 1S 1.09497 51 1PX 1.08411 52 1PY 1.02493 53 1PZ 1.04594 54 21 C 1S 1.09381 55 1PX 1.04756 56 1PY 1.04922 57 1PZ 1.05255 58 22 H 1S 0.85933 59 23 H 1S 0.87511 60 24 H 1S 0.85929 61 25 H 1S 0.86934 62 26 H 1S 0.87117 63 27 H 1S 0.86371 64 28 H 1S 0.87885 65 29 H 1S 0.87945 66 30 H 1S 0.87359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.277774 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123379 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.003330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.266721 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.244658 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.242549 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 0.861055 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853746 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858624 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877388 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878313 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860013 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867446 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867013 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859687 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.250870 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.061489 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.183660 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.239355 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.249953 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.243135 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859334 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.875110 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859295 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 0.869343 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.871169 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.863708 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.878846 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.879449 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873587 Mulliken charges: 1 1 C -0.277774 2 C -0.123379 3 C -0.003330 4 C -0.266721 5 C -0.244658 6 C -0.242549 7 H 0.138945 8 H 0.146254 9 H 0.141376 10 H 0.122612 11 H 0.121687 12 H 0.139987 13 H 0.132554 14 H 0.132987 15 H 0.140313 16 C -0.250870 17 C -0.061489 18 C -0.183660 19 C -0.239355 20 C -0.249953 21 C -0.243135 22 H 0.140666 23 H 0.124890 24 H 0.140705 25 H 0.130657 26 H 0.128831 27 H 0.136292 28 H 0.121154 29 H 0.120551 30 H 0.126413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001158 2 C 0.022874 3 C -0.003330 4 C 0.014968 5 C 0.010940 6 C 0.011693 16 C 0.026088 17 C -0.061489 18 C -0.058770 19 C 0.027764 20 C 0.001254 21 C 0.006850 APT charges: 1 1 C -0.348326 2 C 0.033396 3 C 0.037524 4 C -0.288438 5 C -0.218066 6 C -0.215356 7 H 0.132780 8 H 0.091206 9 H 0.122118 10 H 0.115249 11 H 0.115781 12 H 0.134278 13 H 0.111863 14 H 0.125264 15 H 0.134659 16 C -0.232563 17 C -0.173504 18 C -0.085903 19 C -0.198789 20 C -0.233800 21 C -0.215157 22 H 0.144225 23 H 0.121095 24 H 0.107509 25 H 0.097814 26 H 0.119304 27 H 0.119091 28 H 0.115746 29 H 0.113464 30 H 0.117347 Sum of APT charges = -0.00019 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081269 2 C 0.124601 3 C 0.037524 4 C -0.031661 5 C 0.022447 6 C 0.012288 16 C 0.030753 17 C -0.173504 18 C 0.035192 19 C 0.026067 20 C -0.022522 21 C 0.019893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1488 Y= 0.0425 Z= 0.9406 Tot= 0.9533 N-N= 4.165501192897D+02 E-N=-7.493160786332D+02 KE=-4.355701492133D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096773 -1.165219 2 O -1.060291 -1.128005 3 O -0.979946 -1.037336 4 O -0.960401 -1.028350 5 O -0.936033 -1.004576 6 O -0.879495 -0.942629 7 O -0.808135 -0.861923 8 O -0.787429 -0.841109 9 O -0.746780 -0.811141 10 O -0.729540 -0.785843 11 O -0.656262 -0.722223 12 O -0.619997 -0.666321 13 O -0.600922 -0.641296 14 O -0.580974 -0.629583 15 O -0.564360 -0.614929 16 O -0.551967 -0.579110 17 O -0.527370 -0.575233 18 O -0.526715 -0.568744 19 O -0.502929 -0.542380 20 O -0.491364 -0.522676 21 O -0.481915 -0.521015 22 O -0.467568 -0.497504 23 O -0.463378 -0.509550 24 O -0.460294 -0.502370 25 O -0.445007 -0.509670 26 O -0.433190 -0.482501 27 O -0.428838 -0.465090 28 O -0.417728 -0.473949 29 O -0.416591 -0.462658 30 O -0.404730 -0.449169 31 O -0.392966 -0.455801 32 O -0.329750 -0.412678 33 O -0.273567 -0.367926 34 V 0.006228 -0.332381 35 V 0.064696 -0.299453 36 V 0.150792 -0.218383 37 V 0.152221 -0.220564 38 V 0.154120 -0.223036 39 V 0.158271 -0.212570 40 V 0.159405 -0.228692 41 V 0.167695 -0.225251 42 V 0.174007 -0.229653 43 V 0.178795 -0.218925 44 V 0.184146 -0.246988 45 V 0.189282 -0.221033 46 V 0.204827 -0.246547 47 V 0.209605 -0.259330 48 V 0.211067 -0.262564 49 V 0.212297 -0.259896 50 V 0.213264 -0.252366 51 V 0.218271 -0.241086 52 V 0.223591 -0.252333 53 V 0.224925 -0.256949 54 V 0.226429 -0.245536 55 V 0.230233 -0.242788 56 V 0.231407 -0.254293 57 V 0.236835 -0.265446 58 V 0.238555 -0.271452 59 V 0.240598 -0.266716 60 V 0.241489 -0.271312 61 V 0.242008 -0.266861 62 V 0.243842 -0.267484 63 V 0.244527 -0.276818 64 V 0.245179 -0.262216 65 V 0.251027 -0.247079 66 V 0.253000 -0.244058 Total kinetic energy from orbitals=-4.355701492133D+01 Exact polarizability: 136.545 -4.047 94.245 2.575 1.509 66.304 Approx polarizability: 90.909 -0.469 70.986 -1.463 3.976 47.567 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 --- -494.7592 -2.0588 -1.3668 -0.6238 0.1491 0.9097 Low frequencies --- 2.0626 53.2481 84.1959 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.3903930 8.3953843 9.3961653 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 -- -494.7592 53.2481 84.1959 Red. masses -- 3.0775 2.7974 2.3671 Frc consts -- 0.4439 0.0047 0.0099 IR Inten -- 5.9030 0.1349 0.1868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 -0.02 0.02 0.02 -0.02 0.07 -0.04 0.15 2 6 -0.17 0.08 0.01 0.00 0.01 -0.06 0.01 -0.02 0.06 3 6 -0.05 -0.10 0.01 0.01 0.00 -0.08 0.02 -0.01 0.03 4 6 0.02 -0.04 0.02 0.04 0.01 -0.06 0.03 0.00 0.02 5 6 0.00 0.01 0.02 0.09 -0.03 0.13 0.00 0.04 -0.10 6 6 -0.04 0.01 0.02 0.17 -0.04 0.09 -0.04 0.07 0.02 7 1 -0.15 0.01 0.02 -0.04 0.13 0.02 0.08 -0.25 0.18 8 1 0.25 -0.31 0.34 -0.01 0.00 -0.06 -0.04 -0.02 0.05 9 1 0.02 -0.03 0.01 0.14 0.09 -0.13 -0.03 -0.06 0.07 10 1 0.01 0.03 0.01 0.19 -0.07 0.22 -0.09 0.11 -0.21 11 1 -0.04 0.04 0.05 0.21 -0.07 0.22 -0.07 0.10 -0.05 12 1 -0.05 0.03 -0.04 -0.01 -0.03 -0.12 0.19 0.05 0.31 13 1 -0.01 -0.01 -0.01 0.30 -0.07 -0.01 -0.13 0.16 0.10 14 1 0.01 0.02 0.01 -0.04 0.00 0.23 0.10 -0.04 -0.19 15 1 0.05 -0.06 -0.01 -0.06 -0.02 -0.12 0.11 0.02 0.06 16 6 -0.01 0.00 -0.04 0.02 -0.02 -0.05 0.00 0.01 0.01 17 6 0.04 -0.08 -0.05 0.02 -0.01 -0.08 0.01 0.01 -0.03 18 6 0.32 0.08 -0.02 0.00 -0.02 -0.04 0.02 0.01 -0.10 19 6 -0.01 -0.02 -0.01 -0.07 0.00 -0.02 0.07 -0.07 -0.14 20 6 0.00 0.00 0.00 -0.20 0.05 0.05 -0.10 -0.03 -0.02 21 6 -0.01 0.02 0.00 -0.10 0.02 0.10 -0.07 0.03 0.09 22 1 0.02 0.03 0.00 0.11 -0.11 -0.01 0.05 -0.02 0.04 23 1 0.62 0.22 0.14 0.02 -0.05 -0.01 -0.01 0.06 -0.15 24 1 -0.07 0.07 -0.10 -0.09 -0.06 -0.09 0.10 -0.27 -0.18 25 1 0.00 -0.02 0.01 -0.31 0.07 -0.07 -0.23 -0.09 -0.10 26 1 0.00 0.03 0.01 -0.03 0.01 0.22 0.01 0.09 0.16 27 1 -0.07 -0.02 -0.03 0.01 0.02 -0.15 -0.02 0.03 -0.04 28 1 -0.04 0.03 0.01 -0.19 0.05 0.13 -0.18 0.03 0.16 29 1 0.01 -0.01 -0.01 -0.28 0.09 0.18 -0.15 0.01 0.08 30 1 -0.06 -0.05 0.06 0.00 0.04 0.02 0.22 0.02 -0.22 4 5 6 A A A Frequencies -- 99.6900 160.3948 189.2036 Red. masses -- 2.4165 2.1885 1.6724 Frc consts -- 0.0141 0.0332 0.0353 IR Inten -- 0.1228 1.6978 0.3353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 0.11 -0.06 0.08 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 0.04 -0.03 0.00 0.01 0.02 3 6 0.03 -0.01 0.05 0.00 0.03 -0.04 0.00 0.01 0.02 4 6 0.09 -0.08 0.20 0.02 -0.02 0.05 -0.03 0.01 -0.01 5 6 0.04 0.00 0.03 0.00 -0.04 -0.05 -0.03 -0.01 0.00 6 6 -0.10 -0.02 -0.07 0.03 -0.02 0.02 0.00 -0.01 0.01 7 1 0.02 -0.01 -0.10 0.09 -0.28 0.15 0.00 0.01 -0.01 8 1 -0.02 0.08 -0.05 -0.01 0.04 -0.03 0.04 -0.02 0.04 9 1 0.06 -0.33 0.28 -0.01 -0.13 0.09 -0.04 0.06 -0.02 10 1 0.00 -0.03 0.02 -0.09 -0.01 -0.13 -0.03 -0.01 0.00 11 1 -0.15 0.03 -0.22 0.03 -0.04 -0.01 0.00 -0.03 0.02 12 1 -0.02 0.00 -0.06 0.31 0.01 0.18 -0.01 -0.01 -0.01 13 1 -0.22 -0.11 0.00 0.00 0.04 0.06 0.01 0.00 0.00 14 1 0.15 0.10 -0.03 0.08 -0.12 -0.12 -0.03 -0.03 0.00 15 1 0.22 0.04 0.40 0.05 0.04 0.15 -0.06 -0.01 -0.05 16 6 0.04 -0.03 -0.13 0.02 0.02 0.01 0.02 0.01 0.05 17 6 0.02 -0.02 -0.04 0.02 0.04 -0.06 0.01 0.02 0.02 18 6 -0.03 -0.04 0.01 0.02 0.05 -0.02 0.03 0.03 0.00 19 6 0.00 0.04 0.04 -0.21 0.07 0.03 0.05 -0.01 -0.01 20 6 -0.07 0.11 0.01 -0.04 -0.02 -0.01 -0.11 0.08 0.02 21 6 -0.01 0.03 -0.03 0.01 -0.07 -0.03 0.07 -0.13 -0.09 22 1 0.06 -0.16 -0.15 0.04 0.10 0.04 -0.04 0.15 0.06 23 1 -0.08 -0.11 0.00 0.13 0.03 0.08 0.04 0.06 -0.01 24 1 0.01 0.00 0.04 -0.30 0.33 -0.02 0.07 -0.16 -0.05 25 1 -0.13 0.18 -0.09 0.07 0.03 0.06 -0.25 0.24 -0.23 26 1 0.01 -0.02 0.04 -0.06 -0.14 -0.08 -0.14 -0.35 -0.21 27 1 0.08 0.03 -0.24 0.02 -0.01 0.09 0.03 -0.05 0.22 28 1 -0.03 0.08 -0.07 0.11 -0.12 -0.05 0.36 -0.21 -0.21 29 1 -0.12 0.17 0.12 -0.04 -0.12 -0.08 -0.26 0.18 0.29 30 1 0.05 0.07 0.08 -0.42 -0.05 0.15 0.19 0.07 -0.04 7 8 9 A A A Frequencies -- 215.7809 250.6861 318.0504 Red. masses -- 2.4131 1.6551 2.8381 Frc consts -- 0.0662 0.0613 0.1691 IR Inten -- 1.2096 0.6042 0.6562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.05 -0.04 0.03 -0.07 0.02 -0.01 2 6 0.00 -0.09 -0.03 0.02 -0.01 0.01 0.14 -0.14 0.21 3 6 0.01 -0.08 -0.06 0.01 0.00 -0.03 0.07 -0.06 0.10 4 6 0.13 -0.05 0.01 0.00 0.02 -0.08 0.00 -0.03 -0.03 5 6 0.11 0.06 0.01 0.03 0.03 0.14 0.00 -0.02 -0.02 6 6 0.02 0.05 -0.02 -0.13 -0.01 -0.07 -0.04 -0.01 0.02 7 1 -0.03 0.03 0.00 0.10 -0.23 0.01 0.03 0.41 -0.20 8 1 -0.05 -0.09 -0.05 0.03 -0.03 0.02 0.15 -0.21 0.24 9 1 0.17 -0.17 0.02 0.09 0.18 -0.16 -0.03 0.10 -0.04 10 1 0.16 0.07 0.02 0.25 -0.06 0.33 0.00 0.01 -0.04 11 1 0.00 0.12 -0.04 -0.23 0.05 -0.35 -0.04 0.02 0.02 12 1 -0.09 0.00 0.03 0.17 0.03 0.16 -0.46 -0.11 -0.16 13 1 -0.01 0.01 -0.01 -0.38 -0.13 0.08 -0.03 -0.03 0.01 14 1 0.12 0.12 0.01 -0.13 0.25 0.29 0.00 -0.04 -0.03 15 1 0.22 -0.01 0.08 -0.12 -0.05 -0.20 -0.01 -0.10 -0.14 16 6 -0.16 0.10 0.14 0.02 0.00 0.00 0.06 0.06 -0.01 17 6 0.00 -0.05 -0.05 0.01 0.01 -0.02 0.05 0.07 -0.05 18 6 -0.02 -0.06 -0.02 0.02 0.01 -0.01 0.00 0.05 -0.08 19 6 0.00 0.01 0.02 -0.01 0.01 -0.01 -0.12 0.06 -0.06 20 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.04 -0.01 -0.05 21 6 -0.05 0.04 -0.03 0.01 -0.01 0.01 0.00 0.01 0.01 22 1 -0.21 0.45 0.21 0.03 0.01 0.01 0.09 0.07 0.02 23 1 -0.06 -0.12 -0.02 0.03 0.01 0.00 -0.10 -0.04 -0.10 24 1 0.00 0.04 0.02 -0.03 0.03 -0.02 -0.17 0.19 -0.09 25 1 0.02 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 26 1 -0.15 0.03 -0.16 0.01 -0.01 0.01 0.02 0.01 0.02 27 1 -0.36 -0.08 0.39 0.02 0.00 0.01 0.06 0.06 0.01 28 1 0.07 -0.01 -0.06 0.01 -0.01 0.01 -0.01 -0.03 0.05 29 1 0.03 0.04 -0.03 -0.01 -0.02 -0.01 -0.05 -0.08 -0.09 30 1 -0.01 0.01 0.06 -0.04 -0.01 0.01 -0.24 -0.01 0.00 10 11 12 A A A Frequencies -- 376.8580 416.8657 450.3183 Red. masses -- 3.9694 2.8721 3.5871 Frc consts -- 0.3321 0.2941 0.4286 IR Inten -- 2.5971 8.1510 3.7855 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 -0.07 0.05 -0.01 -0.01 0.07 0.18 0.03 2 6 0.08 0.08 0.07 0.12 -0.12 0.05 0.09 0.12 0.04 3 6 0.04 0.02 0.25 -0.10 0.05 -0.15 0.11 0.14 -0.10 4 6 0.02 0.15 0.04 -0.01 -0.01 0.03 -0.08 -0.03 -0.01 5 6 0.04 0.02 -0.02 -0.01 0.06 0.02 -0.10 -0.08 0.02 6 6 0.09 -0.01 -0.10 0.05 0.04 -0.04 -0.10 -0.03 0.12 7 1 0.14 -0.11 -0.10 0.10 0.11 -0.08 0.10 0.34 -0.05 8 1 0.18 0.18 0.03 0.23 -0.29 0.17 0.06 0.02 0.07 9 1 -0.05 0.45 -0.01 0.06 -0.33 0.08 -0.11 -0.12 0.03 10 1 -0.03 -0.06 0.01 0.03 0.01 0.09 -0.12 0.01 -0.07 11 1 0.09 -0.03 -0.11 0.06 0.00 -0.03 -0.13 -0.11 -0.05 12 1 0.16 -0.02 -0.04 -0.12 -0.03 0.01 0.01 0.10 -0.13 13 1 0.09 -0.01 -0.11 0.06 0.05 -0.05 -0.23 -0.04 0.19 14 1 0.06 0.04 -0.03 -0.05 0.14 0.07 -0.08 -0.18 -0.02 15 1 -0.04 0.00 -0.21 0.10 0.14 0.29 -0.18 0.05 0.12 16 6 -0.13 0.06 -0.08 -0.03 0.03 -0.08 -0.03 0.04 -0.03 17 6 0.00 -0.09 0.10 -0.07 0.10 -0.01 0.11 -0.08 -0.17 18 6 0.05 -0.06 0.06 0.02 0.12 0.13 0.04 -0.12 0.03 19 6 -0.06 -0.14 0.04 0.02 -0.09 0.04 0.03 -0.09 0.06 20 6 -0.07 -0.04 -0.07 -0.01 -0.08 0.03 0.00 -0.03 0.00 21 6 -0.14 0.02 -0.12 -0.10 -0.06 -0.05 -0.07 0.01 -0.02 22 1 -0.20 0.08 -0.11 0.01 -0.10 -0.09 0.04 0.33 0.10 23 1 0.15 0.00 0.10 0.18 0.25 0.17 0.01 -0.25 0.07 24 1 -0.08 -0.09 0.02 0.07 -0.23 0.04 0.04 -0.12 0.06 25 1 -0.07 -0.05 -0.07 0.01 -0.12 0.08 0.00 -0.07 0.03 26 1 -0.17 0.03 -0.17 -0.15 -0.11 -0.08 -0.07 0.02 -0.04 27 1 -0.18 0.05 -0.09 0.10 0.10 -0.15 -0.25 -0.10 0.12 28 1 -0.12 -0.01 -0.10 -0.04 -0.09 -0.07 -0.07 0.00 -0.01 29 1 0.00 0.05 -0.11 0.07 -0.04 -0.03 0.07 0.02 -0.04 30 1 -0.09 -0.15 0.09 0.09 -0.04 -0.11 0.07 -0.07 0.08 13 14 15 A A A Frequencies -- 473.6393 508.2297 546.1311 Red. masses -- 3.3474 3.6790 2.5817 Frc consts -- 0.4424 0.5599 0.4537 IR Inten -- 1.8018 0.3135 10.7508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.09 0.01 0.03 -0.04 -0.03 0.00 -0.07 -0.01 2 6 -0.11 0.08 0.10 0.03 0.01 0.08 0.02 0.00 0.13 3 6 -0.01 0.09 -0.05 -0.02 0.03 0.09 -0.08 0.13 -0.09 4 6 0.13 0.13 -0.03 -0.04 0.08 0.05 -0.01 0.13 0.03 5 6 0.21 -0.14 -0.07 -0.05 0.05 0.01 0.00 0.01 0.00 6 6 -0.05 -0.12 0.03 0.05 0.01 -0.07 0.03 -0.03 -0.06 7 1 -0.09 -0.02 -0.02 0.07 -0.06 -0.07 0.07 -0.03 -0.09 8 1 -0.05 0.02 0.14 0.06 0.06 0.05 0.21 -0.19 0.27 9 1 0.18 0.24 -0.10 -0.07 0.12 0.06 0.01 -0.08 0.07 10 1 0.03 -0.08 -0.22 -0.06 -0.05 0.08 -0.04 -0.08 0.06 11 1 -0.15 0.11 -0.10 0.09 -0.04 0.02 0.04 -0.01 -0.02 12 1 -0.10 -0.13 -0.12 0.00 -0.04 0.00 -0.07 -0.09 -0.03 13 1 -0.21 -0.25 0.10 0.14 0.05 -0.12 0.07 -0.03 -0.08 14 1 0.34 -0.29 -0.21 -0.06 0.11 0.04 0.00 0.05 0.02 15 1 -0.03 0.11 -0.08 -0.03 0.06 0.02 -0.02 0.24 0.24 16 6 0.01 0.03 -0.02 -0.07 -0.12 -0.02 -0.02 -0.12 0.07 17 6 -0.02 0.07 -0.06 -0.07 -0.04 -0.21 -0.05 -0.08 -0.02 18 6 -0.06 0.06 0.07 0.04 -0.02 -0.13 0.00 -0.06 -0.03 19 6 0.03 -0.01 0.02 0.10 0.18 -0.03 -0.03 -0.01 -0.02 20 6 0.01 -0.03 0.05 0.06 0.00 0.21 0.01 0.04 -0.10 21 6 -0.05 -0.03 0.00 -0.10 -0.10 0.04 0.13 0.04 0.03 22 1 0.06 0.04 0.02 0.06 -0.05 0.07 -0.10 0.04 0.07 23 1 -0.10 0.03 0.04 -0.08 -0.13 -0.15 0.11 0.01 0.02 24 1 0.10 -0.16 0.06 0.05 0.14 -0.11 -0.03 0.11 0.02 25 1 0.05 -0.08 0.11 0.21 -0.12 0.42 -0.12 0.16 -0.29 26 1 -0.09 -0.07 -0.03 -0.23 -0.28 -0.03 0.30 0.23 0.15 27 1 0.03 0.04 -0.01 -0.13 -0.15 0.02 -0.12 -0.20 0.19 28 1 0.01 -0.04 -0.02 0.09 -0.03 -0.17 -0.11 0.12 0.12 29 1 0.07 -0.04 -0.02 0.16 -0.11 0.01 -0.15 0.06 0.10 30 1 0.13 0.05 -0.12 0.13 0.18 0.00 -0.09 -0.06 0.07 16 17 18 A A A Frequencies -- 588.5068 664.6656 728.8950 Red. masses -- 2.3576 2.3279 1.2916 Frc consts -- 0.4811 0.6059 0.4043 IR Inten -- 28.1771 0.6881 14.3844 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.10 0.02 -0.06 -0.05 0.01 -0.04 -0.07 0.04 2 6 0.08 -0.04 -0.06 -0.04 0.05 0.08 0.00 -0.03 0.04 3 6 -0.06 0.02 -0.04 0.05 0.08 -0.10 0.02 0.04 -0.02 4 6 0.02 0.03 -0.01 -0.01 0.00 -0.05 -0.01 0.02 -0.02 5 6 0.07 -0.05 0.00 -0.02 -0.01 -0.02 -0.01 0.01 -0.02 6 6 -0.03 -0.01 0.09 -0.01 -0.02 -0.03 -0.01 0.00 0.00 7 1 0.06 0.34 -0.03 -0.03 -0.17 0.00 -0.02 0.13 -0.03 8 1 0.03 -0.02 -0.07 0.08 -0.15 0.22 -0.47 0.52 -0.39 9 1 0.08 0.04 -0.04 -0.02 -0.27 0.04 -0.04 -0.07 0.03 10 1 -0.07 0.06 -0.16 0.14 -0.08 0.14 0.07 -0.03 0.07 11 1 -0.14 0.04 -0.23 0.05 -0.02 0.16 -0.01 0.03 0.04 12 1 -0.10 0.01 -0.12 0.04 -0.02 0.05 -0.24 -0.13 -0.05 13 1 -0.31 -0.10 0.24 0.16 0.03 -0.12 0.01 0.03 -0.01 14 1 0.16 -0.21 -0.12 -0.14 0.12 0.11 -0.08 0.08 0.05 15 1 -0.03 0.04 0.00 0.04 0.15 0.22 0.03 0.07 0.08 16 6 -0.09 -0.08 0.02 0.02 0.09 0.01 0.00 0.02 -0.01 17 6 -0.08 -0.06 0.17 0.10 -0.06 0.18 0.00 0.01 -0.01 18 6 0.05 -0.02 -0.09 0.00 -0.10 -0.08 0.08 0.00 0.00 19 6 0.01 0.07 -0.05 0.00 0.02 -0.04 0.04 -0.03 0.01 20 6 0.00 0.03 0.03 -0.02 0.02 0.03 0.01 -0.02 0.01 21 6 -0.02 -0.01 -0.01 -0.05 0.03 0.00 -0.02 -0.01 -0.01 22 1 -0.18 -0.32 -0.11 0.02 -0.14 -0.06 0.00 -0.01 -0.01 23 1 0.20 0.19 -0.07 -0.14 -0.12 -0.16 0.15 0.06 0.01 24 1 -0.08 0.20 -0.13 -0.04 0.06 -0.09 -0.07 0.20 -0.07 25 1 0.02 0.01 0.06 0.07 -0.10 0.19 -0.09 0.01 -0.10 26 1 -0.09 -0.07 -0.06 -0.26 -0.18 -0.15 -0.01 0.01 -0.01 27 1 0.04 0.03 -0.14 0.10 0.19 -0.21 0.02 0.03 -0.03 28 1 0.06 0.01 -0.10 0.23 -0.08 -0.09 -0.03 -0.01 0.01 29 1 0.00 0.00 0.01 0.09 -0.03 -0.14 -0.03 0.08 0.13 30 1 -0.08 0.02 0.07 0.00 0.01 0.06 -0.16 -0.14 0.16 19 20 21 A A A Frequencies -- 779.1928 809.5661 826.0564 Red. masses -- 1.2561 1.7331 1.6114 Frc consts -- 0.4493 0.6692 0.6478 IR Inten -- 5.9698 18.3537 8.3577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.03 -0.04 -0.02 0.06 -0.03 0.04 2 6 0.00 -0.01 -0.02 0.03 -0.08 -0.03 -0.06 0.04 -0.02 3 6 -0.01 0.00 -0.01 -0.03 0.01 -0.06 -0.02 -0.03 0.06 4 6 0.00 0.01 0.02 -0.01 0.05 0.10 -0.02 0.01 -0.03 5 6 0.00 0.00 0.03 -0.03 0.04 0.09 0.00 0.01 -0.05 6 6 -0.01 0.01 0.00 -0.02 0.02 -0.01 0.08 -0.01 0.01 7 1 -0.02 -0.13 0.02 -0.01 -0.10 -0.02 -0.03 0.28 0.04 8 1 0.14 -0.18 0.12 -0.09 0.04 -0.12 0.08 -0.06 0.08 9 1 0.05 0.07 -0.02 0.13 0.30 -0.07 -0.12 -0.14 0.07 10 1 -0.10 0.03 -0.06 -0.38 0.10 -0.18 0.12 -0.07 0.10 11 1 0.01 0.00 0.03 0.00 0.00 0.04 -0.04 0.03 -0.30 12 1 0.11 0.07 0.07 -0.07 -0.01 0.09 -0.09 -0.13 -0.21 13 1 0.03 -0.03 -0.03 0.05 -0.02 -0.06 -0.21 0.01 0.18 14 1 0.09 -0.07 -0.06 0.25 -0.15 -0.17 -0.17 0.08 0.09 15 1 -0.06 -0.02 -0.03 -0.23 -0.05 -0.10 0.17 0.06 0.07 16 6 -0.03 0.04 0.00 0.04 0.03 0.05 -0.03 0.01 0.07 17 6 -0.01 0.04 -0.01 0.01 -0.02 -0.05 -0.02 0.01 -0.09 18 6 0.03 0.00 0.01 0.03 -0.05 0.00 0.00 0.00 0.03 19 6 0.08 -0.02 0.00 -0.02 -0.05 0.00 -0.01 -0.05 0.00 20 6 0.06 -0.05 0.01 -0.03 0.04 -0.04 0.02 0.01 -0.04 21 6 -0.03 -0.02 0.01 0.03 0.07 0.05 0.03 0.06 0.06 22 1 0.03 -0.08 0.00 0.16 -0.14 0.06 0.14 -0.31 0.06 23 1 -0.38 -0.18 -0.19 0.12 -0.06 0.07 -0.12 -0.11 0.00 24 1 -0.06 0.39 0.00 -0.01 -0.10 -0.01 0.02 -0.02 0.07 25 1 -0.20 0.03 -0.26 0.05 -0.07 0.09 -0.04 -0.01 -0.08 26 1 -0.05 0.03 -0.05 -0.18 -0.13 -0.12 -0.19 -0.08 -0.17 27 1 0.05 0.10 -0.10 0.04 0.11 -0.17 0.03 0.14 -0.25 28 1 -0.03 -0.04 0.03 0.36 -0.08 -0.05 0.36 -0.07 -0.05 29 1 -0.10 0.14 0.33 0.07 -0.04 -0.20 -0.01 0.01 -0.02 30 1 -0.30 -0.23 0.16 0.05 -0.02 0.06 -0.04 -0.06 -0.02 22 23 24 A A A Frequencies -- 841.4296 885.9627 908.6573 Red. masses -- 1.7871 1.8159 1.9386 Frc consts -- 0.7455 0.8398 0.9431 IR Inten -- 5.7885 67.3913 7.5922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.02 -0.02 0.04 -0.03 -0.06 0.05 -0.07 2 6 0.05 0.03 0.07 0.03 -0.03 0.00 0.06 -0.07 -0.03 3 6 0.03 0.02 0.01 -0.01 -0.01 0.03 -0.01 -0.04 0.08 4 6 0.05 -0.08 -0.02 -0.01 0.05 -0.04 -0.03 0.12 -0.08 5 6 0.03 -0.06 -0.04 0.02 -0.02 0.00 0.02 -0.01 0.01 6 6 -0.09 -0.01 -0.01 -0.03 -0.01 0.03 -0.02 -0.02 0.06 7 1 0.10 -0.20 -0.07 -0.01 -0.14 0.01 -0.06 -0.27 0.04 8 1 -0.06 0.13 -0.03 -0.04 0.11 -0.09 0.03 0.01 -0.08 9 1 0.04 0.02 -0.04 -0.03 -0.14 0.03 -0.14 -0.27 0.10 10 1 0.21 -0.04 0.06 0.08 0.00 0.01 0.06 0.05 -0.02 11 1 0.06 -0.09 0.36 -0.01 0.01 0.10 -0.04 0.08 0.05 12 1 0.19 0.19 0.17 0.12 0.11 0.10 0.18 0.15 0.16 13 1 0.25 0.05 -0.19 0.03 -0.07 -0.02 -0.03 -0.21 0.03 14 1 -0.02 0.09 0.03 -0.04 -0.06 0.03 -0.10 -0.19 0.06 15 1 -0.01 -0.10 -0.08 0.09 0.13 0.13 0.23 0.28 0.26 16 6 -0.09 -0.06 0.08 -0.01 -0.07 0.07 0.04 0.01 -0.08 17 6 -0.04 0.01 -0.06 -0.04 0.04 -0.01 -0.01 -0.01 -0.02 18 6 -0.04 0.03 0.02 0.15 0.04 0.06 -0.04 0.00 -0.01 19 6 -0.01 -0.01 -0.01 0.01 0.00 0.03 -0.01 -0.07 -0.04 20 6 0.03 0.01 -0.03 -0.09 0.05 -0.09 0.02 0.00 0.07 21 6 0.00 0.03 0.03 -0.01 -0.01 -0.03 0.05 0.07 0.05 22 1 0.00 -0.38 0.01 -0.07 -0.17 -0.02 0.05 0.25 0.02 23 1 0.26 0.18 0.14 -0.51 -0.32 -0.23 0.15 0.16 0.04 24 1 0.04 0.01 0.09 -0.06 -0.10 -0.13 -0.04 0.06 -0.03 25 1 -0.05 0.04 -0.13 0.13 -0.03 0.16 -0.06 -0.09 0.04 26 1 -0.12 0.00 -0.14 0.08 0.03 0.05 -0.09 -0.15 0.01 27 1 0.00 0.08 -0.22 0.12 -0.02 0.07 -0.17 -0.11 0.05 28 1 0.18 -0.02 -0.06 -0.07 -0.03 0.05 0.24 0.08 -0.14 29 1 -0.04 0.02 0.06 0.10 -0.06 -0.36 0.00 0.00 0.06 30 1 -0.04 -0.02 -0.09 0.12 0.05 0.18 -0.14 -0.12 -0.03 25 26 27 A A A Frequencies -- 921.0506 930.2625 935.2405 Red. masses -- 1.9245 1.8641 2.3388 Frc consts -- 0.9619 0.9505 1.2053 IR Inten -- 6.4683 13.9154 3.7707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.05 0.01 0.01 0.03 -0.04 0.03 -0.06 2 6 0.01 -0.02 -0.01 -0.01 0.00 -0.04 -0.02 0.05 0.14 3 6 0.03 -0.02 0.04 -0.02 0.00 0.01 0.02 0.03 -0.02 4 6 -0.03 0.06 -0.05 0.02 0.01 0.03 -0.08 -0.16 -0.03 5 6 -0.01 0.03 0.04 0.01 -0.03 -0.05 0.04 0.00 0.06 6 6 0.03 0.00 0.04 -0.02 -0.01 -0.01 0.17 0.07 -0.05 7 1 -0.06 -0.16 0.03 -0.02 0.08 0.03 -0.03 -0.22 0.00 8 1 0.04 -0.01 -0.01 0.08 -0.15 0.07 -0.12 0.21 0.01 9 1 -0.09 -0.17 0.06 -0.02 0.11 0.02 -0.01 -0.17 -0.05 10 1 -0.09 0.12 -0.08 0.10 -0.12 0.10 -0.09 0.16 -0.15 11 1 -0.04 0.09 -0.10 0.01 -0.04 0.07 -0.03 0.30 -0.45 12 1 0.07 0.02 0.03 -0.02 -0.01 -0.02 0.08 0.11 0.12 13 1 -0.08 -0.18 0.06 0.02 0.10 0.00 -0.16 -0.27 0.08 14 1 -0.04 -0.19 0.01 -0.03 0.14 0.03 0.04 -0.27 -0.04 15 1 0.12 0.14 0.14 -0.01 -0.03 -0.04 -0.18 -0.16 -0.07 16 6 0.01 0.05 0.08 0.11 -0.07 0.02 0.00 -0.07 0.01 17 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 -0.01 0.01 0.02 18 6 -0.04 -0.05 -0.04 -0.07 -0.01 0.02 -0.01 0.02 0.02 19 6 0.04 0.11 0.06 0.12 -0.02 -0.01 0.02 -0.02 -0.03 20 6 0.01 -0.02 -0.10 -0.05 0.08 -0.10 -0.01 0.03 -0.01 21 6 -0.09 -0.10 -0.03 -0.12 -0.01 0.01 -0.02 0.02 0.00 22 1 0.18 -0.20 0.09 0.20 0.16 0.15 -0.02 0.01 0.01 23 1 0.38 0.03 0.22 0.16 0.24 0.05 -0.02 0.13 -0.03 24 1 0.13 0.02 0.18 0.03 0.39 0.06 -0.01 0.12 -0.01 25 1 0.02 0.12 -0.14 -0.06 -0.21 0.09 -0.03 -0.08 0.05 26 1 0.04 0.15 -0.06 -0.12 -0.19 0.10 -0.05 -0.08 0.03 27 1 0.18 0.18 -0.12 0.03 -0.14 0.20 -0.05 -0.10 0.07 28 1 -0.25 -0.19 0.23 0.00 -0.03 -0.02 0.04 0.06 -0.09 29 1 -0.02 0.05 0.03 0.22 0.20 -0.28 0.06 0.05 -0.09 30 1 0.14 0.15 0.01 -0.17 -0.17 0.25 -0.09 -0.08 0.03 28 29 30 A A A Frequencies -- 961.2006 1021.1100 1032.9385 Red. masses -- 2.1445 1.8499 2.0856 Frc consts -- 1.1674 1.1364 1.3111 IR Inten -- 11.6202 5.8672 4.3004 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.13 -0.05 -0.01 -0.02 -0.01 -0.05 -0.12 -0.01 2 6 -0.01 0.08 0.02 0.00 0.01 -0.01 0.07 0.00 -0.10 3 6 0.03 0.00 0.01 0.02 0.01 0.02 0.05 0.06 0.00 4 6 0.05 -0.04 -0.09 -0.01 -0.01 0.01 -0.06 -0.02 0.05 5 6 -0.05 0.15 0.08 0.00 0.01 -0.01 0.05 -0.02 -0.03 6 6 -0.09 -0.05 0.08 0.00 0.00 0.02 -0.02 0.08 0.06 7 1 0.13 0.04 -0.15 -0.03 -0.03 0.01 -0.07 -0.04 0.03 8 1 0.16 0.11 0.04 0.10 -0.09 0.07 0.24 -0.04 -0.02 9 1 0.13 -0.20 -0.08 -0.06 0.04 0.03 -0.18 0.12 0.08 10 1 -0.08 0.49 -0.26 0.05 0.05 -0.01 0.22 0.09 0.01 11 1 0.01 -0.19 0.19 -0.02 0.08 0.01 -0.09 0.47 0.16 12 1 0.06 -0.21 -0.32 0.01 -0.02 -0.03 -0.18 -0.09 0.03 13 1 0.08 -0.02 -0.05 -0.02 -0.03 0.02 -0.01 -0.03 0.02 14 1 0.09 -0.15 -0.08 -0.05 -0.01 0.02 -0.12 -0.01 0.08 15 1 0.29 -0.04 -0.08 0.03 -0.03 -0.03 -0.26 0.01 0.06 16 6 -0.01 -0.07 0.01 -0.01 0.05 0.09 0.02 -0.09 0.05 17 6 0.00 0.01 0.01 -0.02 0.05 -0.08 0.05 0.00 0.02 18 6 -0.02 0.04 0.03 -0.05 -0.05 -0.07 0.04 0.04 0.00 19 6 0.01 -0.01 -0.02 0.00 -0.13 0.00 -0.08 -0.02 -0.01 20 6 0.00 0.03 -0.01 -0.01 0.06 0.12 0.07 0.02 0.01 21 6 -0.03 0.01 0.00 0.03 0.00 -0.09 -0.08 0.03 -0.04 22 1 -0.03 -0.02 0.01 -0.27 -0.21 -0.17 0.14 -0.05 0.12 23 1 -0.09 0.08 -0.05 0.17 0.13 0.00 -0.09 -0.08 -0.04 24 1 0.01 0.08 0.03 -0.15 -0.03 -0.22 0.04 -0.14 0.09 25 1 -0.04 -0.05 0.01 0.09 0.00 0.20 -0.05 0.06 -0.12 26 1 -0.04 -0.06 0.02 0.21 0.11 0.12 -0.07 0.01 -0.05 27 1 -0.05 -0.09 0.05 0.47 0.19 0.11 -0.11 -0.09 -0.01 28 1 0.02 0.07 -0.09 -0.19 0.16 -0.07 -0.07 0.16 -0.19 29 1 0.04 0.06 -0.04 0.17 0.16 -0.02 0.07 0.18 0.11 30 1 -0.08 -0.06 -0.05 -0.01 -0.12 0.28 -0.03 0.03 -0.28 31 32 33 A A A Frequencies -- 1037.3678 1057.3555 1076.9650 Red. masses -- 2.0532 1.7767 1.1613 Frc consts -- 1.3018 1.1703 0.7936 IR Inten -- 4.7201 0.7334 10.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.03 -0.07 0.00 -0.08 0.01 0.01 -0.01 2 6 -0.04 -0.03 0.04 0.05 -0.05 0.05 0.00 0.00 0.02 3 6 0.03 -0.05 -0.02 0.00 0.03 -0.08 -0.05 0.00 0.00 4 6 0.05 0.07 -0.03 0.07 0.00 0.08 0.00 -0.02 0.00 5 6 -0.06 0.00 0.04 -0.08 0.06 -0.08 0.01 0.01 -0.01 6 6 0.03 -0.05 -0.06 0.05 -0.06 0.10 0.00 -0.01 0.01 7 1 -0.03 0.03 0.06 -0.30 -0.18 0.25 0.03 0.00 -0.03 8 1 -0.25 -0.03 -0.03 -0.04 0.03 -0.03 -0.01 0.04 0.00 9 1 0.11 -0.07 -0.04 -0.16 0.31 0.09 0.01 0.00 -0.01 10 1 -0.31 -0.22 0.05 0.08 -0.01 0.07 0.07 0.05 -0.02 11 1 0.06 -0.35 -0.16 -0.03 -0.09 -0.16 0.00 -0.02 0.01 12 1 0.02 0.08 0.08 0.39 0.00 -0.24 0.08 0.01 -0.04 13 1 -0.02 0.04 0.00 -0.20 0.00 0.22 0.01 -0.01 0.00 14 1 0.10 0.02 -0.07 -0.21 0.16 0.08 -0.01 0.01 0.00 15 1 0.14 0.08 0.04 0.27 -0.19 -0.27 0.04 -0.04 -0.05 16 6 0.05 -0.07 0.08 -0.01 -0.02 0.00 0.01 0.01 0.00 17 6 0.04 0.00 0.02 0.01 0.00 0.01 -0.02 0.00 0.02 18 6 0.02 0.04 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.02 19 6 -0.10 -0.05 -0.02 0.00 0.02 -0.01 -0.02 -0.05 0.01 20 6 0.09 0.05 0.04 0.00 -0.01 0.00 0.04 0.03 0.02 21 6 -0.10 0.02 -0.07 0.00 0.01 0.00 0.00 -0.03 -0.02 22 1 0.14 -0.06 0.11 -0.05 -0.02 -0.03 0.55 0.08 0.34 23 1 -0.08 -0.02 -0.06 -0.01 -0.01 0.00 -0.07 0.18 -0.15 24 1 0.05 -0.12 0.14 0.01 0.00 0.01 -0.18 -0.10 -0.29 25 1 -0.05 0.05 -0.09 -0.02 -0.01 -0.01 0.15 0.21 -0.01 26 1 -0.03 0.01 0.01 -0.02 -0.01 -0.01 0.05 0.14 -0.08 27 1 0.09 -0.03 0.07 -0.03 -0.02 0.01 -0.28 0.01 -0.23 28 1 -0.15 0.21 -0.22 0.01 0.01 -0.02 -0.08 -0.01 0.03 29 1 0.15 0.30 0.12 -0.02 -0.03 0.00 0.00 0.00 0.03 30 1 -0.07 -0.02 -0.31 -0.01 0.01 -0.06 0.17 0.06 0.31 34 35 36 A A A Frequencies -- 1094.3804 1104.3494 1108.4152 Red. masses -- 1.9059 1.1387 1.5288 Frc consts -- 1.3449 0.8182 1.1067 IR Inten -- 1.4496 6.3033 6.2164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 0.00 0.01 0.04 0.02 0.00 -0.01 2 6 0.02 0.00 -0.06 -0.02 0.02 -0.03 0.00 -0.01 0.01 3 6 0.15 0.00 0.02 0.02 0.01 -0.04 -0.04 -0.01 -0.01 4 6 0.03 0.03 -0.03 0.03 0.02 0.02 -0.01 0.00 0.01 5 6 -0.05 -0.01 0.04 -0.03 0.00 0.02 0.01 0.00 -0.01 6 6 0.02 0.02 -0.02 0.01 -0.02 -0.02 -0.01 0.00 0.01 7 1 -0.25 -0.01 0.23 0.24 -0.03 -0.23 0.05 0.01 -0.05 8 1 0.04 -0.14 0.04 -0.07 -0.11 0.03 -0.02 0.08 -0.04 9 1 0.09 -0.07 -0.04 -0.36 0.15 0.19 0.00 0.02 0.00 10 1 -0.25 -0.19 0.06 -0.06 -0.01 -0.01 0.07 0.03 -0.01 11 1 0.00 -0.05 -0.07 -0.01 0.08 0.00 -0.01 0.06 0.03 12 1 -0.08 -0.04 0.00 -0.33 0.05 0.32 0.05 0.00 -0.03 13 1 -0.07 0.15 0.07 0.05 -0.29 -0.09 0.02 -0.03 -0.01 14 1 0.09 0.08 -0.05 -0.15 -0.19 0.07 -0.03 0.00 0.02 15 1 -0.17 0.12 0.14 0.45 -0.14 -0.22 -0.02 0.00 0.00 16 6 -0.09 -0.04 0.02 -0.02 -0.01 0.01 -0.05 0.08 -0.01 17 6 0.08 0.02 -0.01 0.02 0.00 0.01 0.00 -0.02 0.01 18 6 -0.04 0.04 0.10 -0.01 0.01 0.03 0.03 -0.02 -0.01 19 6 0.06 0.01 -0.05 0.02 0.01 -0.01 0.00 -0.06 -0.05 20 6 -0.06 0.02 0.01 -0.01 0.00 0.00 -0.01 0.12 0.01 21 6 0.05 -0.03 -0.03 0.01 0.00 -0.01 0.03 -0.10 0.02 22 1 0.02 -0.17 0.03 0.00 -0.04 0.00 0.20 -0.02 0.12 23 1 0.00 0.29 -0.02 -0.03 0.04 -0.01 -0.04 -0.06 -0.04 24 1 -0.08 0.14 -0.18 -0.02 0.04 -0.04 0.28 0.18 0.52 25 1 0.10 0.08 0.10 0.02 0.02 0.02 0.16 0.14 0.14 26 1 0.09 0.05 -0.01 0.01 0.01 -0.01 0.15 -0.14 0.25 27 1 -0.34 -0.02 -0.24 -0.09 -0.01 -0.05 0.01 0.11 -0.09 28 1 -0.09 0.11 -0.09 -0.02 0.02 -0.02 -0.16 0.14 -0.09 29 1 -0.14 -0.28 -0.11 -0.03 -0.06 -0.03 -0.09 -0.22 -0.15 30 1 -0.07 -0.06 0.05 -0.01 -0.01 0.00 -0.21 -0.16 -0.30 37 38 39 A A A Frequencies -- 1121.3142 1145.7118 1151.3553 Red. masses -- 1.1833 1.5575 1.2329 Frc consts -- 0.8766 1.2045 0.9629 IR Inten -- 3.2991 1.0726 1.1350 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.05 0.02 0.01 0.00 0.01 0.01 0.00 2 6 0.02 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 3 6 0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 4 6 -0.07 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 5 6 0.04 0.04 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 6 6 -0.02 -0.04 -0.03 -0.01 -0.01 0.00 0.00 -0.01 -0.01 7 1 -0.09 0.12 0.14 0.03 0.02 -0.02 0.03 0.02 -0.02 8 1 -0.11 -0.07 0.01 -0.07 -0.01 -0.01 -0.03 0.00 0.00 9 1 -0.15 -0.05 0.04 0.01 0.02 0.00 0.00 0.01 0.00 10 1 -0.29 -0.27 0.07 0.09 0.09 -0.03 0.07 0.07 -0.03 11 1 -0.07 0.46 0.22 0.00 0.02 0.01 0.00 -0.01 0.00 12 1 0.29 -0.07 -0.31 0.08 -0.01 -0.07 0.05 0.00 -0.04 13 1 0.11 -0.30 -0.16 0.03 -0.05 -0.03 0.02 -0.03 -0.03 14 1 0.24 0.20 -0.11 -0.05 -0.04 0.02 -0.02 -0.03 0.01 15 1 0.19 -0.06 -0.09 -0.07 0.02 0.03 -0.03 0.01 0.01 16 6 0.00 0.00 0.00 0.04 -0.01 0.05 -0.02 0.03 0.04 17 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 18 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.04 19 6 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.07 -0.02 20 6 0.00 0.00 0.00 -0.11 -0.03 0.08 -0.02 -0.06 -0.02 21 6 0.00 0.00 0.00 0.06 0.04 -0.12 0.04 0.01 -0.05 22 1 -0.01 -0.01 -0.01 0.08 -0.02 0.05 0.20 -0.04 0.14 23 1 0.01 0.00 0.00 0.00 -0.04 0.02 0.10 -0.32 0.27 24 1 0.00 0.00 0.00 0.04 0.06 0.06 -0.10 -0.03 -0.24 25 1 0.00 0.00 0.00 -0.06 -0.15 0.18 -0.21 -0.29 -0.04 26 1 0.00 0.00 0.00 0.12 0.26 -0.17 0.11 -0.28 0.30 27 1 -0.01 -0.01 0.00 -0.28 0.01 -0.27 -0.03 0.09 -0.11 28 1 0.00 0.00 -0.01 -0.01 -0.28 0.31 -0.10 0.39 -0.39 29 1 0.00 0.00 0.00 0.21 0.28 -0.06 0.03 0.04 0.00 30 1 0.00 0.00 0.01 -0.29 -0.15 -0.39 0.01 0.04 0.00 40 41 42 A A A Frequencies -- 1161.0427 1166.1724 1174.7331 Red. masses -- 1.2591 1.4877 1.3567 Frc consts -- 1.0000 1.1920 1.1031 IR Inten -- 1.8077 1.0345 0.7111 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.00 -0.01 -0.04 0.01 0.01 0.00 2 6 -0.03 -0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 3 6 0.02 -0.02 0.00 -0.05 0.00 0.01 0.00 -0.04 0.01 4 6 0.00 0.02 0.04 -0.03 -0.02 -0.02 0.06 0.02 0.03 5 6 0.01 0.01 0.00 0.02 0.00 -0.01 -0.10 0.03 -0.08 6 6 -0.02 -0.02 -0.07 0.01 0.00 0.06 0.03 -0.03 0.05 7 1 -0.09 0.10 0.14 0.14 -0.07 -0.17 0.25 -0.04 -0.25 8 1 -0.25 -0.18 0.03 0.16 0.15 -0.02 -0.05 0.00 -0.01 9 1 -0.05 0.10 0.04 0.05 -0.06 -0.04 0.53 -0.05 -0.23 10 1 0.26 0.36 -0.14 -0.12 -0.21 0.09 -0.08 -0.13 0.07 11 1 0.01 -0.03 -0.01 0.00 0.00 0.01 -0.09 0.41 0.06 12 1 0.17 -0.05 -0.21 -0.06 0.04 0.12 0.02 0.02 0.03 13 1 0.11 -0.17 -0.17 -0.06 0.12 0.12 -0.01 -0.38 -0.01 14 1 -0.22 -0.26 0.10 0.17 0.21 -0.07 -0.25 0.04 0.06 15 1 -0.20 0.07 0.11 0.12 -0.05 -0.06 -0.24 0.05 0.08 16 6 0.04 -0.02 0.02 0.08 -0.02 0.04 0.00 0.00 0.00 17 6 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 18 6 0.00 -0.01 0.04 0.00 -0.03 0.04 -0.01 0.00 0.03 19 6 0.02 0.00 -0.03 0.05 0.01 -0.05 -0.01 0.00 -0.02 20 6 0.00 -0.01 0.01 -0.03 -0.03 0.04 0.01 0.02 0.00 21 6 -0.05 0.04 -0.02 -0.05 0.08 -0.07 -0.01 -0.01 0.01 22 1 -0.04 0.02 -0.03 0.08 0.08 0.06 -0.03 0.00 -0.02 23 1 0.01 0.03 0.02 0.07 -0.19 0.16 -0.02 0.03 0.00 24 1 -0.01 0.04 -0.04 0.00 0.08 -0.07 -0.04 0.02 -0.08 25 1 0.13 0.23 -0.03 0.17 0.29 0.00 -0.02 -0.03 -0.01 26 1 -0.08 0.08 -0.10 -0.07 0.16 -0.16 0.00 0.02 -0.02 27 1 0.12 -0.01 0.08 0.19 0.02 0.07 0.03 0.00 0.02 28 1 0.00 0.05 -0.07 -0.01 0.08 -0.09 0.00 -0.02 0.02 29 1 -0.22 -0.32 0.02 -0.30 -0.44 0.02 0.01 0.02 0.00 30 1 -0.01 -0.02 0.00 -0.11 -0.08 -0.11 0.03 0.02 0.01 43 44 45 A A A Frequencies -- 1182.4208 1200.8013 1212.5531 Red. masses -- 2.0691 1.6074 1.3916 Frc consts -- 1.7044 1.3656 1.2055 IR Inten -- 0.0539 0.4431 2.1817 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.03 0.00 0.03 -0.02 -0.06 2 6 0.00 -0.01 0.01 -0.03 -0.02 -0.02 -0.05 -0.02 0.03 3 6 -0.01 -0.01 -0.01 0.04 -0.01 0.00 0.01 -0.06 -0.04 4 6 -0.02 0.00 0.00 -0.10 -0.01 0.01 0.00 0.04 0.01 5 6 0.02 -0.01 0.02 0.07 0.11 -0.05 0.02 -0.05 0.03 6 6 -0.01 0.02 -0.01 0.03 -0.11 0.07 -0.01 0.08 0.03 7 1 -0.03 0.02 0.03 0.25 -0.16 -0.26 0.31 0.00 -0.37 8 1 0.02 0.05 -0.02 -0.26 -0.22 0.03 -0.22 -0.08 0.00 9 1 -0.12 0.03 0.05 -0.20 0.11 0.05 -0.21 0.07 0.11 10 1 0.02 0.02 -0.01 0.14 0.15 -0.04 -0.10 -0.13 0.05 11 1 0.01 -0.03 0.01 0.04 -0.26 -0.08 -0.03 0.17 0.05 12 1 0.03 -0.01 -0.03 -0.09 0.04 0.11 0.32 -0.03 -0.25 13 1 0.01 0.08 0.00 -0.02 -0.12 0.08 -0.04 0.42 0.11 14 1 0.03 -0.02 0.00 0.29 0.44 -0.13 -0.06 -0.12 0.06 15 1 0.03 0.00 0.00 -0.29 0.11 0.17 -0.01 0.04 0.05 16 6 -0.02 0.02 -0.04 -0.01 0.00 0.00 0.02 0.01 0.02 17 6 0.01 -0.04 0.00 0.03 0.00 -0.01 0.03 -0.03 -0.02 18 6 -0.01 -0.02 0.15 0.00 0.01 0.02 -0.01 -0.01 0.04 19 6 -0.04 0.00 -0.18 -0.01 0.00 -0.01 -0.01 0.02 -0.01 20 6 0.08 0.14 0.03 0.01 0.01 -0.01 0.01 -0.01 0.00 21 6 -0.02 -0.08 0.04 0.00 -0.02 0.01 -0.01 0.00 -0.01 22 1 -0.01 -0.01 -0.03 -0.10 -0.05 -0.07 -0.09 -0.03 -0.06 23 1 0.07 -0.36 0.35 -0.02 0.10 -0.04 -0.09 0.30 -0.18 24 1 -0.20 0.10 -0.41 -0.01 0.01 -0.01 -0.02 0.03 0.00 25 1 -0.15 -0.17 0.01 -0.01 -0.01 -0.01 -0.05 -0.05 -0.03 26 1 0.00 0.26 -0.22 -0.01 -0.03 0.02 0.01 -0.07 0.07 27 1 0.13 0.00 0.11 -0.08 -0.02 -0.02 0.00 0.03 -0.03 28 1 -0.02 -0.26 0.27 -0.01 -0.01 0.01 -0.02 0.02 -0.01 29 1 0.11 0.12 -0.04 0.01 0.02 -0.01 -0.01 -0.01 0.01 30 1 0.03 0.05 -0.16 0.03 0.02 0.01 0.06 0.06 0.01 46 47 48 A A A Frequencies -- 1229.6570 1236.3754 1243.3576 Red. masses -- 1.1500 1.3964 1.2755 Frc consts -- 1.0245 1.2577 1.1618 IR Inten -- 2.2542 5.1145 0.6844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 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 0.03 -0.01 0.00 0.01 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 6 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 7 1 0.07 -0.02 -0.08 0.16 -0.05 -0.19 0.00 -0.04 0.01 8 1 -0.08 -0.07 0.02 -0.23 -0.20 0.04 -0.01 -0.02 0.00 9 1 0.00 -0.02 0.01 0.01 0.00 0.00 -0.07 0.03 0.02 10 1 -0.02 -0.03 0.01 -0.04 -0.03 0.01 0.00 0.01 -0.01 11 1 -0.01 0.04 0.00 -0.01 0.06 0.00 0.00 0.00 -0.01 12 1 0.06 -0.01 -0.06 0.11 -0.02 -0.11 -0.04 -0.02 -0.02 13 1 -0.01 0.10 0.03 -0.04 0.23 0.07 0.01 -0.04 -0.01 14 1 -0.03 -0.05 0.02 -0.06 -0.10 0.04 0.04 0.06 -0.01 15 1 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.04 0.02 0.03 16 6 0.00 0.00 0.00 -0.06 -0.04 -0.05 -0.07 0.02 -0.06 17 6 0.00 0.02 0.02 0.01 0.08 0.05 0.00 -0.04 0.00 18 6 -0.02 0.05 -0.04 -0.01 0.06 -0.09 0.00 -0.03 0.02 19 6 0.04 -0.03 0.04 0.02 -0.04 0.03 0.03 0.05 0.06 20 6 0.01 0.01 -0.03 -0.04 0.01 0.01 -0.03 -0.02 -0.02 21 6 -0.03 -0.01 0.04 0.03 -0.02 0.03 0.02 0.00 0.04 22 1 -0.16 -0.04 -0.10 0.20 -0.07 0.10 0.32 -0.10 0.15 23 1 0.09 -0.30 0.21 0.13 -0.36 0.23 -0.06 0.24 -0.16 24 1 -0.13 -0.10 -0.30 0.09 -0.03 0.15 -0.12 -0.20 -0.28 25 1 0.33 0.47 -0.04 -0.05 -0.15 0.10 0.07 0.12 -0.01 26 1 -0.02 -0.27 0.24 -0.04 0.34 -0.35 -0.02 0.09 -0.08 27 1 -0.23 -0.05 -0.06 0.03 -0.11 0.18 0.39 -0.01 0.36 28 1 0.02 -0.09 0.10 0.02 0.12 -0.14 0.05 0.09 -0.10 29 1 0.10 0.14 -0.02 -0.04 -0.04 -0.01 0.11 0.14 -0.05 30 1 -0.17 -0.14 -0.17 -0.02 -0.06 0.20 -0.29 -0.14 -0.36 49 50 51 A A A Frequencies -- 1255.7294 1260.5341 1267.2060 Red. masses -- 1.5622 1.2282 1.1090 Frc consts -- 1.4514 1.1498 1.0493 IR Inten -- 4.0580 44.9405 18.2440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.05 -0.08 -0.07 0.01 0.02 0.01 0.00 2 6 0.06 0.02 -0.03 0.03 0.01 -0.02 -0.01 0.00 0.01 3 6 0.00 0.03 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 -0.09 -0.01 0.04 -0.04 -0.02 0.01 -0.02 -0.08 -0.03 5 6 0.07 0.07 -0.02 0.03 0.03 -0.01 -0.01 -0.01 0.01 6 6 0.00 -0.10 -0.05 0.01 -0.05 -0.03 0.00 0.01 0.01 7 1 0.05 -0.36 0.01 -0.02 0.64 -0.14 -0.01 -0.07 0.04 8 1 -0.08 -0.09 0.01 0.00 -0.02 0.00 0.05 0.05 0.00 9 1 0.35 -0.09 -0.16 0.14 0.06 -0.10 0.07 0.65 -0.23 10 1 -0.02 -0.09 0.05 -0.03 0.03 -0.04 -0.02 -0.04 0.03 11 1 -0.01 0.08 0.06 0.01 -0.03 -0.01 -0.04 0.05 -0.07 12 1 -0.23 -0.10 -0.19 0.44 0.23 0.45 -0.06 -0.02 -0.05 13 1 -0.06 0.44 0.11 -0.03 0.11 0.03 0.08 0.01 -0.05 14 1 -0.20 -0.39 0.08 -0.10 -0.08 0.05 0.01 -0.04 -0.02 15 1 0.22 -0.09 -0.11 0.13 0.01 0.04 0.34 0.28 0.53 16 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 18 6 0.01 -0.03 0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 19 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.06 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 23 1 -0.03 0.13 -0.08 -0.01 0.06 -0.04 0.01 -0.02 0.02 24 1 -0.02 0.00 -0.04 -0.01 -0.03 -0.04 0.00 0.01 0.00 25 1 -0.02 0.00 -0.02 0.00 0.01 -0.01 0.01 0.02 -0.01 26 1 0.01 -0.05 0.05 0.00 0.00 0.00 -0.01 -0.01 -0.01 27 1 0.07 0.05 -0.04 0.03 0.01 0.00 -0.01 0.00 -0.02 28 1 0.00 -0.02 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 29 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 30 1 -0.01 0.01 -0.10 -0.04 -0.01 -0.04 0.01 0.00 0.01 52 53 54 A A A Frequencies -- 1276.5043 1281.5999 1285.3635 Red. masses -- 1.1054 1.1415 1.1262 Frc consts -- 1.0612 1.1047 1.0963 IR Inten -- 11.4768 25.9175 21.2404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 4 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 5 6 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 7 1 -0.02 0.01 0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 8 1 0.04 0.04 -0.01 -0.06 -0.05 0.01 -0.04 -0.05 0.01 9 1 0.03 0.01 -0.02 -0.04 0.00 0.02 -0.02 0.00 0.01 10 1 -0.01 -0.01 0.00 0.02 0.02 0.00 0.09 -0.02 0.08 11 1 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.04 0.04 -0.10 12 1 -0.01 0.00 0.02 0.02 0.00 -0.01 0.01 0.00 0.00 13 1 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.08 0.04 -0.04 14 1 -0.02 -0.02 0.01 0.04 0.03 -0.02 0.09 -0.06 -0.08 15 1 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 0.05 -0.01 -0.02 -0.06 0.02 0.01 0.00 0.00 17 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.01 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 19 6 -0.01 -0.03 0.01 0.00 -0.02 0.02 0.01 0.04 -0.01 20 6 -0.01 -0.01 -0.05 -0.01 0.01 -0.07 0.02 0.03 0.00 21 6 -0.04 0.01 -0.02 0.01 -0.02 0.03 -0.07 -0.04 0.00 22 1 0.08 -0.36 -0.06 -0.12 0.52 0.09 -0.08 0.15 -0.01 23 1 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 24 1 -0.08 0.25 -0.01 -0.08 0.12 -0.07 0.09 -0.35 -0.01 25 1 0.26 -0.14 0.33 0.25 -0.13 0.31 -0.09 -0.06 -0.03 26 1 0.20 0.16 0.17 -0.03 0.04 -0.09 0.36 0.33 0.28 27 1 -0.18 -0.15 0.27 0.28 0.23 -0.39 -0.01 0.06 -0.16 28 1 0.27 -0.07 -0.13 -0.01 0.08 -0.06 0.47 -0.15 -0.21 29 1 -0.22 0.14 0.36 -0.17 0.17 0.30 -0.03 -0.10 -0.02 30 1 0.19 0.10 -0.13 0.06 0.03 -0.18 -0.27 -0.14 0.14 55 56 57 A A A Frequencies -- 1287.4270 1288.8169 1292.7957 Red. masses -- 1.1387 1.1608 1.2595 Frc consts -- 1.1120 1.1361 1.2402 IR Inten -- 11.1764 35.1060 29.9361 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.02 -0.01 0.01 0.03 0.00 -0.03 2 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 3 6 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.01 4 6 -0.02 0.01 0.02 0.03 0.00 -0.01 -0.03 0.02 0.02 5 6 0.00 0.03 -0.02 -0.07 0.02 0.01 0.08 -0.01 -0.02 6 6 -0.03 -0.01 0.05 0.01 -0.02 0.01 -0.05 0.00 0.07 7 1 -0.04 0.04 0.05 0.02 0.04 -0.04 -0.07 0.01 0.08 8 1 0.07 0.07 -0.01 -0.07 -0.07 0.01 0.03 0.03 0.00 9 1 0.02 -0.06 0.01 -0.07 -0.03 0.04 0.07 -0.07 -0.01 10 1 0.15 -0.14 0.20 0.34 -0.09 0.30 -0.30 -0.03 -0.18 11 1 -0.14 0.04 -0.38 -0.09 0.12 -0.20 -0.13 -0.05 -0.39 12 1 -0.01 0.02 0.05 0.06 0.01 0.02 -0.05 0.01 0.05 13 1 0.37 0.09 -0.22 0.16 0.11 -0.08 0.40 0.06 -0.24 14 1 0.10 -0.22 -0.12 0.31 -0.26 -0.28 -0.27 0.15 0.24 15 1 -0.02 -0.03 -0.06 -0.06 -0.01 -0.02 0.01 -0.04 -0.06 16 6 0.02 0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.00 17 6 0.02 0.00 -0.01 -0.01 0.00 0.00 0.02 0.01 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 19 6 0.00 0.03 -0.02 -0.01 -0.03 0.02 0.01 -0.02 0.03 20 6 0.01 0.02 -0.03 -0.02 -0.03 0.03 -0.02 -0.01 0.01 21 6 0.02 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.02 0.02 22 1 -0.05 -0.11 -0.06 0.08 0.03 0.06 -0.05 0.09 0.00 23 1 0.00 0.04 -0.02 0.00 -0.03 0.02 0.00 -0.01 0.01 24 1 0.07 -0.27 -0.01 -0.09 0.36 0.01 -0.08 0.23 -0.03 25 1 0.11 -0.11 0.17 -0.08 0.12 -0.15 -0.09 0.10 -0.14 26 1 -0.18 -0.11 -0.18 0.05 -0.01 0.08 0.08 0.15 0.00 27 1 -0.10 -0.05 0.04 0.09 0.02 0.03 0.04 0.04 -0.07 28 1 -0.25 0.10 0.07 0.08 -0.05 0.01 0.13 0.04 -0.13 29 1 -0.13 0.05 0.18 0.13 -0.02 -0.16 0.12 -0.02 -0.17 30 1 -0.20 -0.12 0.13 0.27 0.15 -0.17 0.15 0.08 -0.13 58 59 60 A A A Frequencies -- 1300.6095 1308.4342 1317.6799 Red. masses -- 1.4722 1.4795 1.5831 Frc consts -- 1.4673 1.4924 1.6195 IR Inten -- 1.6933 7.0018 18.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 -0.03 0.06 0.06 -0.03 0.02 0.03 2 6 -0.05 -0.03 0.03 -0.03 -0.03 0.01 0.02 0.00 -0.01 3 6 0.00 -0.05 -0.04 -0.01 -0.04 -0.03 -0.05 0.01 0.02 4 6 -0.06 0.02 0.04 0.08 -0.02 -0.03 0.01 0.02 -0.01 5 6 0.03 0.06 -0.03 0.01 0.07 0.01 -0.06 -0.08 0.04 6 6 -0.02 0.04 -0.02 0.02 -0.12 -0.04 0.03 -0.04 -0.02 7 1 -0.05 0.06 0.07 0.07 0.00 -0.06 0.05 -0.04 -0.05 8 1 0.19 0.20 -0.04 0.51 0.40 -0.08 0.02 0.02 -0.01 9 1 0.04 0.01 -0.02 -0.36 0.08 0.18 0.07 -0.03 -0.04 10 1 0.14 -0.22 0.26 -0.16 0.01 -0.06 0.15 0.31 -0.17 11 1 0.13 -0.19 0.31 -0.06 0.24 0.01 -0.07 0.24 -0.07 12 1 -0.02 0.01 0.04 0.04 0.02 0.00 0.02 0.00 -0.04 13 1 -0.24 -0.21 0.09 0.03 0.27 0.03 0.05 0.17 0.01 14 1 0.04 -0.34 -0.12 -0.11 -0.07 0.08 0.15 0.28 -0.03 15 1 -0.01 -0.01 -0.02 -0.36 0.08 0.11 0.15 -0.02 -0.04 16 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.09 0.05 0.03 17 6 0.06 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.02 18 6 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.03 19 6 0.02 -0.01 0.05 0.00 0.00 0.00 0.02 -0.01 0.09 20 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.06 -0.02 21 6 -0.01 -0.06 0.06 0.00 0.00 0.01 -0.01 -0.06 0.04 22 1 -0.19 0.02 -0.11 -0.02 0.04 0.00 -0.18 -0.11 -0.16 23 1 -0.01 0.04 -0.02 -0.01 -0.01 0.00 -0.02 0.06 -0.07 24 1 -0.08 0.07 -0.09 0.01 0.00 0.01 -0.14 0.04 -0.18 25 1 -0.08 0.03 -0.08 0.03 0.04 0.00 -0.18 -0.18 -0.04 26 1 0.00 0.24 -0.19 0.01 0.04 -0.01 -0.06 0.14 -0.22 27 1 -0.10 0.00 -0.10 0.01 0.01 -0.03 -0.25 -0.05 -0.04 28 1 0.02 0.20 -0.25 0.02 0.02 -0.04 -0.13 0.21 -0.16 29 1 0.07 -0.03 -0.14 0.03 0.04 0.00 -0.09 -0.22 -0.08 30 1 0.02 0.00 -0.12 0.00 0.00 0.03 -0.03 -0.01 -0.27 61 62 63 A A A Frequencies -- 1330.5245 1340.1245 1353.0092 Red. masses -- 1.5228 1.6775 2.1167 Frc consts -- 1.5883 1.7750 2.2830 IR Inten -- 11.3968 11.4404 10.5828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.14 0.00 0.15 0.00 -0.03 -0.03 2 6 0.01 0.01 0.00 0.05 -0.01 -0.05 0.06 0.05 -0.02 3 6 0.01 0.01 0.01 -0.01 0.01 0.01 -0.06 0.08 0.07 4 6 0.04 -0.04 -0.02 0.00 -0.01 0.00 0.12 -0.09 -0.07 5 6 0.03 0.06 -0.02 0.02 -0.01 -0.01 0.02 0.07 -0.01 6 6 -0.02 0.02 0.01 0.01 0.10 0.00 -0.02 0.01 0.02 7 1 -0.02 0.01 0.01 0.29 -0.10 -0.30 -0.08 0.00 0.07 8 1 -0.04 -0.06 0.02 0.27 0.15 -0.05 -0.37 -0.30 0.07 9 1 -0.12 0.03 0.06 0.03 0.00 -0.01 -0.20 0.04 0.08 10 1 -0.18 -0.21 0.08 -0.03 -0.09 0.04 -0.29 -0.26 0.07 11 1 0.03 -0.14 0.00 0.07 -0.45 -0.24 0.01 -0.08 0.00 12 1 0.01 0.00 0.00 0.28 -0.11 -0.39 -0.07 0.01 0.07 13 1 0.00 -0.08 -0.02 0.08 -0.32 -0.12 -0.01 -0.03 0.00 14 1 -0.12 -0.16 0.05 -0.03 -0.04 0.01 -0.16 -0.16 0.08 15 1 -0.17 0.03 0.06 0.02 -0.01 -0.01 -0.25 0.04 0.09 16 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.11 0.08 0.02 17 6 -0.03 0.01 0.01 -0.01 0.01 -0.01 -0.11 -0.03 -0.01 18 6 0.00 0.01 -0.05 0.01 -0.02 0.01 0.04 -0.05 0.03 19 6 0.02 -0.03 0.11 0.00 0.01 -0.01 -0.01 0.02 -0.03 20 6 0.07 0.09 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.00 21 6 -0.01 0.03 -0.06 0.00 -0.01 0.01 0.01 -0.05 0.05 22 1 0.08 0.00 0.05 -0.03 -0.01 -0.02 -0.10 -0.05 -0.11 23 1 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.02 24 1 -0.15 0.00 -0.20 0.00 0.00 0.01 0.03 0.02 0.05 25 1 -0.25 -0.36 0.00 0.02 0.03 0.00 0.06 0.11 -0.01 26 1 0.00 -0.18 0.13 -0.01 0.03 -0.03 -0.05 0.16 -0.20 27 1 0.02 0.00 0.02 -0.05 -0.01 -0.01 -0.19 -0.03 -0.03 28 1 -0.05 -0.19 0.24 -0.01 0.04 -0.04 -0.07 0.25 -0.22 29 1 -0.29 -0.43 0.02 0.03 0.04 0.00 0.11 0.15 -0.03 30 1 -0.03 -0.03 -0.25 0.00 0.00 -0.02 0.01 0.02 -0.04 64 65 66 A A A Frequencies -- 1426.1853 1527.0216 1640.8357 Red. masses -- 5.8208 7.5258 10.1562 Frc consts -- 6.9756 10.3394 16.1106 IR Inten -- 1.5434 19.0675 19.0806 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.03 -0.05 -0.05 0.02 -0.05 -0.04 0.01 2 6 -0.15 -0.08 0.00 0.27 0.34 0.06 0.15 0.26 0.05 3 6 0.16 0.04 0.01 -0.31 -0.36 -0.10 0.40 -0.38 -0.24 4 6 -0.01 0.00 0.02 0.02 0.05 0.00 -0.09 0.11 0.08 5 6 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.04 -0.05 -0.11 -0.05 0.16 -0.07 -0.02 0.08 8 1 0.16 -0.05 0.08 -0.36 0.05 0.02 0.15 0.10 0.10 9 1 0.11 -0.01 -0.05 -0.19 0.09 0.07 -0.05 0.10 -0.01 10 1 0.01 0.01 0.00 0.04 0.02 -0.01 0.06 0.06 0.01 11 1 0.00 0.07 0.04 0.01 -0.06 -0.04 0.00 -0.03 -0.02 12 1 0.08 0.02 0.00 -0.21 0.00 0.08 -0.10 0.00 0.06 13 1 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.02 -0.01 15 1 0.11 -0.04 -0.04 -0.19 0.11 0.15 -0.02 0.05 0.11 16 6 0.00 -0.05 -0.04 -0.06 -0.08 0.00 0.13 0.10 0.00 17 6 -0.17 0.41 0.05 0.21 0.25 0.01 -0.54 -0.14 0.05 18 6 0.15 -0.38 0.04 0.00 -0.19 0.02 -0.01 0.07 -0.02 19 6 -0.05 0.03 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 22 1 0.02 0.02 0.00 -0.07 -0.05 -0.04 0.10 0.11 0.07 23 1 0.26 0.08 -0.07 0.04 0.09 -0.10 -0.03 -0.13 0.10 24 1 -0.04 0.03 -0.01 -0.03 0.00 -0.05 0.00 0.00 0.02 25 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 1 -0.01 -0.01 -0.01 0.01 -0.02 0.03 -0.01 0.02 -0.05 27 1 -0.40 -0.13 -0.05 -0.09 -0.04 0.00 -0.01 0.03 -0.02 28 1 0.02 -0.04 0.04 0.03 -0.06 0.04 -0.02 0.07 -0.03 29 1 0.03 0.06 0.02 0.00 0.01 0.01 0.01 0.00 0.00 30 1 0.01 0.03 -0.45 -0.01 -0.01 -0.10 0.01 0.01 0.01 67 68 69 A A A Frequencies -- 2660.7211 2663.6020 2665.2251 Red. masses -- 1.0789 1.0787 1.0792 Frc consts -- 4.5001 4.5090 4.5168 IR Inten -- 12.1682 2.4840 15.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.06 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.04 6 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.47 -0.10 -0.42 -0.01 0.00 -0.01 0.11 0.02 0.09 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.03 0.02 0.06 -0.02 -0.01 -0.04 0.27 0.15 0.49 10 1 0.03 -0.05 -0.05 -0.01 0.02 0.02 0.16 -0.22 -0.25 11 1 0.26 0.07 -0.09 0.00 0.00 0.00 0.02 0.01 -0.01 12 1 -0.08 0.55 -0.19 0.00 0.01 0.00 0.02 -0.13 0.05 13 1 0.19 -0.07 0.31 0.00 0.00 0.00 0.03 -0.01 0.05 14 1 -0.07 0.02 -0.10 0.02 -0.01 0.02 -0.26 0.08 -0.35 15 1 0.00 -0.05 0.03 0.00 0.04 -0.02 -0.02 -0.46 0.25 16 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.10 -0.06 0.17 -0.01 -0.01 0.02 23 1 0.00 0.00 0.00 -0.03 0.02 0.04 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.27 0.08 -0.16 0.02 0.01 -0.01 25 1 0.00 0.00 -0.01 -0.29 0.21 0.32 -0.01 0.01 0.02 26 1 0.00 0.00 0.00 0.32 -0.17 -0.21 0.03 -0.02 -0.02 27 1 0.00 0.00 0.00 -0.06 0.20 0.08 -0.01 0.03 0.01 28 1 0.00 0.00 0.00 -0.16 -0.22 -0.19 -0.02 -0.03 -0.02 29 1 0.00 0.00 0.00 -0.26 0.18 -0.24 -0.01 0.01 -0.01 30 1 0.00 0.00 0.00 0.16 -0.29 -0.01 0.01 -0.02 0.00 70 71 72 A A A Frequencies -- 2670.4314 2678.0970 2684.6820 Red. masses -- 1.0821 1.0861 1.0886 Frc consts -- 4.5465 4.5898 4.6229 IR Inten -- 5.2444 12.2176 20.2893 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 -0.05 0.00 -0.02 -0.01 0.00 0.00 7 1 0.01 0.00 0.01 0.17 0.04 0.16 0.02 0.00 0.02 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 9 1 0.00 0.00 0.01 -0.15 -0.08 -0.27 0.02 0.01 0.04 10 1 0.01 -0.01 -0.01 0.12 -0.17 -0.19 -0.05 0.07 0.08 11 1 0.01 0.00 0.00 0.41 0.11 -0.14 0.08 0.02 -0.02 12 1 0.00 -0.01 0.00 0.04 -0.28 0.10 0.01 -0.04 0.01 13 1 0.01 0.00 0.01 0.25 -0.08 0.41 0.03 -0.01 0.06 14 1 -0.01 0.00 -0.01 -0.20 0.06 -0.26 0.06 -0.02 0.08 15 1 0.00 -0.01 0.00 0.01 0.30 -0.17 0.00 -0.06 0.03 16 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.02 -0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 0.02 0.02 0.00 0.00 0.00 -0.04 0.02 0.02 20 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 21 6 0.01 -0.03 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.02 22 1 0.19 0.10 -0.32 -0.01 0.00 0.01 -0.20 -0.11 0.34 23 1 -0.04 0.02 0.05 0.00 0.00 0.00 -0.05 0.03 0.06 24 1 0.31 0.10 -0.19 0.00 0.00 0.00 0.36 0.11 -0.22 25 1 -0.14 0.10 0.16 0.01 -0.01 -0.01 0.20 -0.15 -0.23 26 1 -0.30 0.15 0.19 0.00 0.00 0.00 -0.16 0.09 0.10 27 1 0.11 -0.35 -0.13 0.00 0.01 0.00 -0.11 0.34 0.12 28 1 0.18 0.25 0.22 0.00 0.00 0.00 0.08 0.12 0.10 29 1 -0.17 0.11 -0.15 0.01 -0.01 0.01 0.21 -0.14 0.19 30 1 0.18 -0.33 -0.01 0.00 0.00 0.00 0.18 -0.35 -0.01 73 74 75 A A A Frequencies -- 2686.2323 2690.6672 2733.9997 Red. masses -- 1.0896 1.0921 1.0693 Frc consts -- 4.6325 4.6582 4.7093 IR Inten -- 53.7826 76.3403 70.8714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.02 0.08 -0.01 0.00 0.00 -0.13 -0.02 -0.12 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.22 0.44 0.78 9 1 0.11 0.06 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 10 1 -0.21 0.30 0.35 0.01 -0.02 -0.02 0.00 0.00 0.00 11 1 0.41 0.11 -0.13 -0.04 -0.01 0.01 0.02 0.01 0.00 12 1 0.03 -0.18 0.06 0.00 0.01 -0.01 0.04 -0.19 0.07 13 1 0.18 -0.06 0.29 -0.01 0.01 -0.02 -0.02 0.01 -0.03 14 1 0.24 -0.08 0.32 -0.01 0.00 -0.02 -0.01 0.00 -0.01 15 1 -0.01 -0.26 0.14 0.00 0.03 -0.01 0.00 0.00 0.00 16 6 -0.01 0.01 0.01 -0.02 0.02 0.04 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 19 6 0.01 0.00 0.00 -0.03 0.01 0.01 0.00 0.01 0.00 20 6 0.00 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 -0.01 21 6 0.00 0.01 0.01 -0.01 0.04 0.03 0.00 0.00 0.00 22 1 0.06 0.03 -0.10 0.19 0.10 -0.33 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 -0.04 0.03 0.06 0.11 -0.07 -0.14 24 1 -0.06 -0.02 0.04 0.23 0.07 -0.14 -0.05 -0.01 0.03 25 1 -0.03 0.02 0.03 0.19 -0.13 -0.22 -0.05 0.03 0.04 26 1 0.06 -0.03 -0.04 0.28 -0.14 -0.17 0.00 0.00 0.00 27 1 0.03 -0.09 -0.03 0.10 -0.30 -0.11 0.00 0.01 0.00 28 1 -0.03 -0.05 -0.04 -0.21 -0.30 -0.26 0.01 0.01 0.01 29 1 -0.03 0.02 -0.03 0.27 -0.18 0.24 0.07 -0.04 0.05 30 1 -0.03 0.06 0.00 0.11 -0.21 -0.01 0.06 -0.09 -0.01 76 77 78 A A A Frequencies -- 2735.6663 2739.8743 2741.4204 Red. masses -- 1.0486 1.0453 1.0483 Frc consts -- 4.6237 4.6234 4.6418 IR Inten -- 86.7041 20.2170 50.0961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.05 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.49 0.07 0.45 0.02 0.00 0.02 -0.04 -0.01 -0.03 8 1 -0.05 0.10 0.18 -0.02 0.05 0.09 -0.01 0.01 0.02 9 1 0.03 0.01 0.06 0.07 0.03 0.13 0.28 0.11 0.53 10 1 -0.02 0.03 0.03 -0.02 0.03 0.04 -0.04 0.06 0.08 11 1 0.11 0.03 -0.03 -0.02 0.00 0.00 0.02 0.01 -0.01 12 1 -0.13 0.61 -0.25 0.00 0.02 -0.01 0.01 -0.04 0.02 13 1 -0.02 0.00 -0.02 0.01 0.00 0.01 -0.02 0.00 -0.03 14 1 -0.02 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.03 15 1 0.00 0.06 -0.04 0.00 0.14 -0.09 0.01 0.53 -0.34 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 20 6 0.00 0.00 -0.01 0.01 0.00 0.05 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.01 0.01 -0.02 0.00 0.00 22 1 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.08 -0.06 -0.11 0.01 -0.01 -0.02 -0.10 0.07 0.14 24 1 -0.03 -0.01 0.02 -0.03 -0.01 0.02 0.08 0.02 -0.04 25 1 -0.04 0.03 0.04 0.35 -0.25 -0.34 0.02 -0.01 -0.02 26 1 0.00 0.00 0.00 -0.23 0.14 0.17 0.20 -0.12 -0.14 27 1 0.00 0.01 0.00 -0.01 0.03 0.01 0.01 -0.02 -0.01 28 1 0.01 0.01 0.01 -0.17 -0.28 -0.24 0.11 0.19 0.17 29 1 0.05 -0.03 0.04 -0.42 0.28 -0.33 0.00 0.00 0.00 30 1 0.03 -0.06 0.00 0.03 -0.06 0.00 -0.06 0.10 0.01 79 80 81 A A A Frequencies -- 2742.0201 2743.3181 2745.4345 Red. masses -- 1.0511 1.0454 1.0537 Frc consts -- 4.6562 4.6352 4.6794 IR Inten -- 10.5410 46.7335 69.4844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.00 0.00 0.00 7 1 0.05 0.01 0.04 -0.04 -0.01 -0.03 0.05 0.01 0.04 8 1 -0.03 0.06 0.11 0.01 -0.02 -0.05 -0.05 0.10 0.17 9 1 -0.12 -0.05 -0.22 0.02 0.01 0.04 -0.03 -0.01 -0.06 10 1 0.00 0.00 0.00 0.19 -0.29 -0.36 0.04 -0.07 -0.08 11 1 -0.06 -0.02 0.02 0.52 0.13 -0.13 0.08 0.02 -0.02 12 1 -0.01 0.05 -0.02 0.00 -0.01 0.01 -0.01 0.06 -0.02 13 1 0.04 -0.01 0.05 -0.27 0.07 -0.38 -0.04 0.01 -0.05 14 1 -0.01 0.00 -0.01 0.23 -0.06 0.34 0.05 -0.01 0.08 15 1 0.00 -0.22 0.14 0.00 0.01 -0.01 0.00 -0.06 0.04 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 19 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 20 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.01 21 6 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 22 1 0.04 0.02 -0.08 0.00 0.00 0.00 0.10 0.04 -0.17 23 1 -0.07 0.05 0.10 0.05 -0.03 -0.07 -0.25 0.18 0.35 24 1 0.05 0.01 -0.03 -0.06 -0.01 0.03 0.38 0.08 -0.22 25 1 0.26 -0.18 -0.25 0.05 -0.04 -0.05 -0.05 0.04 0.05 26 1 0.39 -0.23 -0.28 0.05 -0.03 -0.04 -0.13 0.08 0.09 27 1 -0.01 0.04 0.02 0.00 0.00 0.00 -0.08 0.21 0.09 28 1 0.20 0.33 0.29 0.02 0.04 0.03 -0.06 -0.10 -0.09 29 1 -0.24 0.16 -0.18 -0.05 0.03 -0.04 0.01 -0.01 0.01 30 1 -0.03 0.04 0.00 0.05 -0.08 0.00 -0.29 0.48 0.03 82 83 84 A A A Frequencies -- 2747.4416 2748.9636 2751.8102 Red. masses -- 1.0542 1.0483 1.0655 Frc consts -- 4.6885 4.6673 4.7539 IR Inten -- 29.2608 15.9851 64.9606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.01 -0.05 0.02 0.00 0.02 0.03 0.00 0.03 8 1 0.01 -0.02 -0.04 -0.02 0.04 0.07 -0.03 0.06 0.10 9 1 -0.06 -0.03 -0.11 -0.02 -0.01 -0.04 -0.01 -0.01 -0.03 10 1 -0.18 0.27 0.35 0.01 -0.02 -0.02 0.01 -0.01 -0.02 11 1 0.40 0.10 -0.10 0.03 0.01 -0.01 0.02 0.00 0.00 12 1 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.04 -0.02 13 1 -0.29 0.08 -0.41 -0.01 0.00 -0.02 0.00 0.00 -0.01 14 1 -0.30 0.09 -0.45 0.01 0.00 0.01 0.01 0.00 0.02 15 1 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 -0.03 0.02 16 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.05 19 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 0.03 -0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 -0.32 -0.13 0.54 -0.06 -0.02 0.10 23 1 -0.02 0.02 0.03 -0.02 0.01 0.02 -0.42 0.30 0.60 24 1 0.01 0.00 -0.01 0.20 0.04 -0.12 -0.38 -0.09 0.23 25 1 0.01 -0.01 -0.01 0.03 -0.02 -0.03 -0.03 0.02 0.03 26 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.02 0.03 27 1 0.00 0.01 0.00 0.21 -0.58 -0.26 0.03 -0.09 -0.04 28 1 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.02 -0.03 -0.03 29 1 -0.01 0.00 -0.01 -0.04 0.02 -0.03 0.03 -0.02 0.02 30 1 -0.01 0.02 0.00 -0.13 0.21 0.01 0.17 -0.28 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 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 -- 1041.066822707.780713027.58516 X 1.00000 0.00234 -0.00051 Y -0.00233 0.99997 0.00707 Z 0.00052 -0.00707 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08320 0.03199 0.02861 Rotational constants (GHZ): 1.73355 0.66650 0.59610 1 imaginary frequencies ignored. Zero-point vibrational energy 661250.0 (Joules/Mol) 158.04254 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.61 121.14 143.43 230.77 272.22 (Kelvin) 310.46 360.68 457.60 542.21 599.78 647.91 681.46 731.23 785.76 846.73 956.30 1048.72 1121.08 1164.78 1188.51 1210.63 1274.70 1307.35 1325.18 1338.44 1345.60 1382.95 1469.15 1486.17 1492.54 1521.30 1549.51 1574.57 1588.91 1594.76 1613.32 1648.42 1656.54 1670.48 1677.86 1690.18 1701.24 1727.68 1744.59 1769.20 1778.87 1788.91 1806.71 1813.63 1823.22 1836.60 1843.93 1849.35 1852.32 1854.32 1860.04 1871.28 1882.54 1895.85 1914.33 1928.14 1946.68 2051.96 2197.04 2360.79 3828.18 3832.32 3834.66 3842.15 3853.18 3862.65 3864.88 3871.27 3933.61 3936.01 3942.06 3944.29 3945.15 3947.02 3950.06 3952.95 3955.14 3959.24 Zero-point correction= 0.251857 (Hartree/Particle) Thermal correction to Energy= 0.262807 Thermal correction to Enthalpy= 0.263751 Thermal correction to Gibbs Free Energy= 0.215134 Sum of electronic and zero-point Energies= 0.342222 Sum of electronic and thermal Energies= 0.353173 Sum of electronic and thermal Enthalpies= 0.354117 Sum of electronic and thermal Free Energies= 0.305500 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.914 44.428 102.323 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.524 Vibrational 163.137 38.467 30.641 Vibration 1 0.596 1.976 4.693 Vibration 2 0.601 1.960 3.791 Vibration 3 0.604 1.949 3.460 Vibration 4 0.622 1.891 2.545 Vibration 5 0.633 1.855 2.236 Vibration 6 0.645 1.817 1.994 Vibration 7 0.663 1.762 1.726 Vibration 8 0.704 1.639 1.320 Vibration 9 0.747 1.519 1.052 Vibration 10 0.780 1.434 0.903 Vibration 11 0.809 1.360 0.795 Vibration 12 0.830 1.309 0.727 Vibration 13 0.863 1.232 0.638 Vibration 14 0.901 1.148 0.552 Vibration 15 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.111015D-98 -98.954620 -227.851433 Total V=0 0.778440D+17 16.891225 38.893484 Vib (Bot) 0.130811-112 -112.883354 -259.923529 Vib (Bot) 1 0.388100D+01 0.588944 1.356093 Vib (Bot) 2 0.244437D+01 0.388168 0.893789 Vib (Bot) 3 0.205878D+01 0.313611 0.722115 Vib (Bot) 4 0.126027D+01 0.100464 0.231327 Vib (Bot) 5 0.105811D+01 0.024531 0.056484 Vib (Bot) 6 0.918295D+00 -0.037018 -0.085236 Vib (Bot) 7 0.778297D+00 -0.108855 -0.250647 Vib (Bot) 8 0.591733D+00 -0.227874 -0.524699 Vib (Bot) 9 0.480822D+00 -0.318015 -0.732257 Vib (Bot) 10 0.422220D+00 -0.374461 -0.862228 Vib (Bot) 11 0.380715D+00 -0.419400 -0.965704 Vib (Bot) 12 0.355030D+00 -0.449735 -1.035552 Vib (Bot) 13 0.321014D+00 -0.493476 -1.136271 Vib (Bot) 14 0.288419D+00 -0.539976 -1.243340 Vib (Bot) 15 0.256721D+00 -0.590539 -1.359766 Vib (V=0) 0.917257D+03 2.962491 6.821387 Vib (V=0) 1 0.441308D+01 0.644741 1.484572 Vib (V=0) 2 0.299499D+01 0.476395 1.096940 Vib (V=0) 3 0.261863D+01 0.418074 0.962651 Vib (V=0) 4 0.185583D+01 0.268539 0.618334 Vib (V=0) 5 0.167030D+01 0.222794 0.513002 Vib (V=0) 6 0.154559D+01 0.189095 0.435408 Vib (V=0) 7 0.142507D+01 0.153835 0.354218 Vib (V=0) 8 0.127469D+01 0.105405 0.242705 Vib (V=0) 9 0.119368D+01 0.076887 0.177040 Vib (V=0) 10 0.115442D+01 0.062365 0.143601 Vib (V=0) 11 0.112845D+01 0.052481 0.120841 Vib (V=0) 12 0.111323D+01 0.046583 0.107262 Vib (V=0) 13 0.109418D+01 0.039089 0.090005 Vib (V=0) 14 0.107722D+01 0.032305 0.074386 Vib (V=0) 15 0.106205D+01 0.026147 0.060206 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.104578D+07 6.019441 13.860274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002280 -0.000000345 -0.000000119 2 6 0.000014647 -0.000007002 0.000008276 3 6 0.000010149 0.000008965 -0.000008667 4 6 -0.000000260 0.000000359 -0.000003944 5 6 -0.000002003 -0.000000004 0.000000164 6 6 0.000001954 0.000000185 0.000000252 7 1 0.000000087 -0.000000555 -0.000000253 8 1 -0.000002890 -0.000002876 -0.000001359 9 1 -0.000000660 0.000000334 0.000000835 10 1 -0.000000150 -0.000000448 0.000000075 11 1 -0.000000264 0.000000290 -0.000000416 12 1 -0.000000374 0.000001222 -0.000000204 13 1 -0.000000405 0.000000087 0.000000457 14 1 -0.000000582 0.000000143 -0.000000039 15 1 0.000000142 -0.000000768 0.000000306 16 6 0.000002216 0.000000065 -0.000001391 17 6 -0.000020286 -0.000012354 0.000008142 18 6 -0.000005819 0.000012495 -0.000001520 19 6 0.000000488 0.000000007 0.000000325 20 6 -0.000000458 0.000000428 -0.000000184 21 6 0.000000911 -0.000000671 0.000000672 22 1 -0.000000110 -0.000000143 0.000000025 23 1 0.000000723 0.000000860 -0.000000710 24 1 -0.000000183 0.000000315 -0.000000129 25 1 -0.000000323 -0.000000115 -0.000000612 26 1 -0.000000149 0.000000173 -0.000000176 27 1 0.000000968 -0.000000648 0.000000396 28 1 0.000000550 0.000000070 -0.000000188 29 1 -0.000000138 -0.000000107 0.000000309 30 1 -0.000000062 0.000000035 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020286 RMS 0.000004055 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022092 RMS 0.000003306 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 --- -0.21561 0.00098 0.00128 0.00187 0.00292 Eigenvalues --- 0.00792 0.01002 0.01352 0.01460 0.02038 Eigenvalues --- 0.02161 0.02629 0.02911 0.03030 0.03057 Eigenvalues --- 0.03068 0.03126 0.03228 0.03350 0.03391 Eigenvalues --- 0.03426 0.03502 0.03897 0.03921 0.04269 Eigenvalues --- 0.04522 0.04578 0.05712 0.05927 0.06344 Eigenvalues --- 0.06483 0.06618 0.06718 0.06834 0.07035 Eigenvalues --- 0.07296 0.07424 0.07522 0.07627 0.07880 Eigenvalues --- 0.08423 0.09249 0.09503 0.09689 0.09859 Eigenvalues --- 0.10864 0.11578 0.14027 0.15241 0.15793 Eigenvalues --- 0.16143 0.17059 0.17820 0.24028 0.24364 Eigenvalues --- 0.24483 0.24842 0.25285 0.25370 0.25392 Eigenvalues --- 0.25401 0.25450 0.25473 0.25484 0.25556 Eigenvalues --- 0.26147 0.26303 0.26975 0.27053 0.27457 Eigenvalues --- 0.27600 0.30152 0.31992 0.32569 0.33756 Eigenvalues --- 0.35447 0.35942 0.36488 0.38815 0.41867 Eigenvalues --- 0.43845 0.44785 0.53225 0.67660 Eigenvectors required to have negative eigenvalues: A38 A11 A37 A12 R8 1 -0.44937 -0.37831 0.33494 0.28272 -0.26256 D63 R5 D19 R21 D65 1 -0.22690 0.21464 -0.17357 0.17318 -0.14261 Angle between quadratic step and forces= 89.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82824 0.00000 0.00000 0.00000 0.00000 2.82825 R2 2.90783 0.00000 0.00000 0.00000 0.00000 2.90783 R3 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 R4 2.09717 0.00000 0.00000 0.00000 0.00000 2.09716 R5 2.65182 0.00002 0.00000 0.00005 0.00005 2.65187 R6 2.05222 0.00000 0.00000 -0.00001 -0.00001 2.05222 R7 2.82252 0.00000 0.00000 -0.00001 -0.00001 2.82251 R8 2.63432 0.00002 0.00000 0.00000 0.00000 2.63432 R9 2.90710 0.00000 0.00000 0.00000 0.00000 2.90709 R10 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 R11 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 R12 2.90280 0.00000 0.00000 0.00000 0.00000 2.90280 R13 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 R14 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 R15 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 R16 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R17 2.80059 0.00000 0.00000 -0.00001 -0.00001 2.80058 R18 2.95317 0.00000 0.00000 -0.00001 -0.00001 2.95316 R19 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 R20 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R21 2.70935 -0.00001 0.00000 -0.00001 -0.00001 2.70934 R22 2.82811 0.00000 0.00000 0.00000 0.00000 2.82812 R23 2.04138 0.00000 0.00000 0.00000 0.00000 2.04137 R24 2.95891 0.00000 0.00000 0.00000 0.00000 2.95891 R25 2.08654 0.00000 0.00000 0.00000 0.00000 2.08655 R26 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 R27 2.92979 0.00000 0.00000 0.00000 0.00000 2.92979 R28 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R29 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R30 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 R31 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 A1 1.96547 0.00000 0.00000 0.00000 0.00000 1.96547 A2 1.91155 0.00000 0.00000 0.00001 0.00001 1.91156 A3 1.90796 0.00000 0.00000 -0.00001 -0.00001 1.90795 A4 1.91442 0.00000 0.00000 0.00001 0.00001 1.91443 A5 1.91625 0.00000 0.00000 -0.00001 -0.00001 1.91624 A6 1.84425 0.00000 0.00000 0.00000 0.00000 1.84425 A7 2.10354 0.00000 0.00000 -0.00003 -0.00003 2.10351 A8 2.01095 0.00000 0.00000 0.00002 0.00002 2.01097 A9 2.14976 0.00000 0.00000 0.00001 0.00001 2.14977 A10 2.16118 0.00000 0.00000 0.00002 0.00002 2.16120 A11 1.88581 0.00002 0.00000 -0.00003 -0.00003 1.88578 A12 2.22796 -0.00001 0.00000 0.00001 0.00001 2.22797 A13 1.94630 0.00000 0.00000 -0.00001 -0.00001 1.94630 A14 1.90935 0.00000 0.00000 0.00000 0.00000 1.90934 A15 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A16 1.91951 0.00000 0.00000 0.00002 0.00002 1.91952 A17 1.92261 0.00000 0.00000 -0.00001 -0.00001 1.92260 A18 1.84896 0.00000 0.00000 0.00000 0.00000 1.84896 A19 1.93742 0.00000 0.00000 0.00001 0.00001 1.93744 A20 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A21 1.91385 0.00000 0.00000 -0.00001 -0.00001 1.91384 A22 1.92383 0.00000 0.00000 -0.00001 -0.00001 1.92382 A23 1.91196 0.00000 0.00000 0.00000 0.00000 1.91196 A24 1.85564 0.00000 0.00000 0.00000 0.00000 1.85564 A25 1.93930 0.00000 0.00000 0.00001 0.00001 1.93931 A26 1.91917 0.00000 0.00000 0.00001 0.00001 1.91918 A27 1.91268 0.00000 0.00000 -0.00001 -0.00001 1.91267 A28 1.92352 0.00000 0.00000 0.00000 0.00000 1.92352 A29 1.91059 0.00000 0.00000 -0.00001 -0.00001 1.91058 A30 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A31 1.83709 0.00000 0.00000 0.00001 0.00001 1.83710 A32 1.96911 0.00000 0.00000 0.00000 0.00000 1.96911 A33 1.94168 0.00000 0.00000 -0.00001 -0.00001 1.94167 A34 1.92024 0.00000 0.00000 0.00000 0.00000 1.92024 A35 1.93641 0.00000 0.00000 0.00001 0.00001 1.93642 A36 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A37 2.33892 -0.00001 0.00000 -0.00003 -0.00003 2.33889 A38 1.86881 0.00002 0.00000 -0.00002 -0.00002 1.86879 A39 2.01431 0.00000 0.00000 0.00005 0.00005 2.01436 A40 1.94716 0.00000 0.00000 -0.00001 -0.00001 1.94715 A41 2.11473 0.00000 0.00000 0.00000 0.00000 2.11474 A42 2.04674 0.00000 0.00000 0.00001 0.00001 2.04675 A43 1.84995 0.00000 0.00000 0.00003 0.00003 1.84998 A44 1.98312 0.00000 0.00000 -0.00001 -0.00001 1.98310 A45 1.93551 0.00000 0.00000 0.00000 0.00000 1.93551 A46 1.90705 0.00000 0.00000 -0.00001 -0.00001 1.90704 A47 1.93185 0.00000 0.00000 -0.00001 -0.00001 1.93184 A48 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 A49 2.01442 0.00000 0.00000 0.00001 0.00001 2.01443 A50 1.88403 0.00000 0.00000 0.00001 0.00001 1.88403 A51 1.90385 0.00000 0.00000 -0.00001 -0.00001 1.90384 A52 1.89148 0.00000 0.00000 0.00000 0.00000 1.89148 A53 1.89951 0.00000 0.00000 -0.00001 -0.00001 1.89951 A54 1.86495 0.00000 0.00000 -0.00001 -0.00001 1.86495 A55 2.00290 0.00000 0.00000 0.00001 0.00001 2.00291 A56 1.89132 0.00000 0.00000 0.00000 0.00000 1.89132 A57 1.90561 0.00000 0.00000 -0.00001 -0.00001 1.90561 A58 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A59 1.90069 0.00000 0.00000 -0.00001 -0.00001 1.90068 A60 1.86227 0.00000 0.00000 0.00000 0.00000 1.86227 D1 -0.01488 0.00000 0.00000 -0.00001 -0.00001 -0.01489 D2 -2.95508 0.00000 0.00000 -0.00002 -0.00002 -2.95510 D3 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 D4 -0.81987 0.00000 0.00000 -0.00001 -0.00001 -0.81987 D5 -2.14986 0.00000 0.00000 0.00001 0.00001 -2.14986 D6 1.19313 0.00000 0.00000 0.00000 0.00000 1.19312 D7 0.73138 0.00000 0.00000 0.00002 0.00002 0.73140 D8 2.86576 0.00000 0.00000 0.00003 0.00003 2.86580 D9 -1.38233 0.00000 0.00000 0.00003 0.00003 -1.38230 D10 -1.40221 0.00000 0.00000 0.00001 0.00001 -1.40220 D11 0.73218 0.00000 0.00000 0.00002 0.00002 0.73219 D12 2.76726 0.00000 0.00000 0.00002 0.00002 2.76728 D13 2.86168 0.00000 0.00000 0.00000 0.00000 2.86169 D14 -1.28712 0.00000 0.00000 0.00001 0.00001 -1.28710 D15 0.74797 0.00000 0.00000 0.00001 0.00001 0.74799 D16 -0.39016 0.00000 0.00000 -0.00005 -0.00005 -0.39020 D17 2.62310 0.00000 0.00000 -0.00009 -0.00009 2.62301 D18 2.53351 0.00000 0.00000 -0.00003 -0.00003 2.53347 D19 -0.73642 0.00000 0.00000 -0.00008 -0.00008 -0.73650 D20 0.02340 0.00000 0.00000 0.00008 0.00008 0.02348 D21 2.15066 0.00000 0.00000 0.00010 0.00010 2.15076 D22 -2.11139 0.00000 0.00000 0.00010 0.00010 -2.11130 D23 -2.96388 0.00000 0.00000 0.00014 0.00014 -2.96374 D24 -0.83662 0.00000 0.00000 0.00016 0.00016 -0.83647 D25 1.18451 0.00000 0.00000 0.00015 0.00015 1.18466 D26 -3.12949 0.00000 0.00000 0.00001 0.00001 -3.12949 D27 -0.38835 0.00000 0.00000 0.00000 0.00000 -0.38834 D28 -0.12260 0.00000 0.00000 -0.00004 -0.00004 -0.12264 D29 2.61855 0.00000 0.00000 -0.00004 -0.00004 2.61851 D30 0.69968 0.00000 0.00000 -0.00006 -0.00006 0.69961 D31 2.83333 0.00000 0.00000 -0.00006 -0.00006 2.83327 D32 -1.41532 0.00000 0.00000 -0.00006 -0.00006 -1.41539 D33 -1.42170 0.00000 0.00000 -0.00007 -0.00007 -1.42176 D34 0.71195 0.00000 0.00000 -0.00007 -0.00007 0.71189 D35 2.74649 0.00000 0.00000 -0.00007 -0.00007 2.74642 D36 2.82986 0.00000 0.00000 -0.00007 -0.00007 2.82979 D37 -1.31967 0.00000 0.00000 -0.00007 -0.00007 -1.31975 D38 0.71486 0.00000 0.00000 -0.00008 -0.00008 0.71478 D39 -1.09453 0.00000 0.00000 0.00000 0.00000 -1.09453 D40 3.05679 0.00000 0.00000 -0.00001 -0.00001 3.05678 D41 1.02041 0.00000 0.00000 -0.00001 -0.00001 1.02040 D42 3.05759 0.00000 0.00000 0.00000 0.00000 3.05759 D43 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D44 -1.11065 0.00000 0.00000 -0.00001 -0.00001 -1.11066 D45 1.02158 0.00000 0.00000 0.00000 0.00000 1.02158 D46 -1.11028 0.00000 0.00000 -0.00001 -0.00001 -1.11030 D47 3.13652 0.00000 0.00000 -0.00001 -0.00001 3.13651 D48 2.05171 0.00000 0.00000 0.00004 0.00004 2.05174 D49 -0.66462 0.00000 0.00000 0.00005 0.00005 -0.66457 D50 -2.13730 0.00000 0.00000 0.00004 0.00004 -2.13726 D51 1.42956 0.00000 0.00000 0.00006 0.00006 1.42962 D52 -0.04696 0.00000 0.00000 0.00003 0.00003 -0.04694 D53 -2.76329 0.00000 0.00000 0.00005 0.00005 -2.76325 D54 -0.40188 0.00000 0.00000 -0.00002 -0.00002 -0.40190 D55 1.72023 0.00000 0.00000 -0.00001 -0.00001 1.72022 D56 -2.54092 0.00000 0.00000 -0.00001 -0.00001 -2.54093 D57 -2.52809 0.00000 0.00000 -0.00002 -0.00002 -2.52812 D58 -0.40598 0.00000 0.00000 -0.00002 -0.00002 -0.40600 D59 1.61605 0.00000 0.00000 -0.00002 -0.00002 1.61604 D60 1.70027 0.00000 0.00000 -0.00003 -0.00003 1.70024 D61 -2.46081 0.00000 0.00000 -0.00002 -0.00002 -2.46083 D62 -0.43877 0.00000 0.00000 -0.00002 -0.00002 -0.43879 D63 -1.45463 0.00000 0.00000 -0.00005 -0.00005 -1.45468 D64 2.30544 0.00000 0.00000 -0.00006 -0.00006 2.30538 D65 1.37135 0.00000 0.00000 -0.00007 -0.00007 1.37128 D66 -1.15177 0.00000 0.00000 -0.00008 -0.00008 -1.15185 D67 -0.73468 0.00000 0.00000 0.00000 0.00000 -0.73468 D68 1.35972 0.00000 0.00000 0.00001 0.00001 1.35973 D69 -2.83231 0.00000 0.00000 0.00000 0.00000 -2.83232 D70 1.81476 0.00000 0.00000 0.00001 0.00001 1.81477 D71 -2.37402 0.00000 0.00000 0.00001 0.00001 -2.37401 D72 -0.28287 0.00000 0.00000 0.00000 0.00000 -0.28287 D73 -0.29905 0.00000 0.00000 0.00006 0.00006 -0.29899 D74 1.81950 0.00000 0.00000 0.00007 0.00007 1.81957 D75 -2.44338 0.00000 0.00000 0.00007 0.00007 -2.44331 D76 -2.44241 0.00000 0.00000 0.00006 0.00006 -2.44235 D77 -0.32387 0.00000 0.00000 0.00008 0.00008 -0.32379 D78 1.69644 0.00000 0.00000 0.00007 0.00007 1.69651 D79 1.80096 0.00000 0.00000 0.00007 0.00007 1.80104 D80 -2.36367 0.00000 0.00000 0.00009 0.00009 -2.36359 D81 -0.34337 0.00000 0.00000 0.00008 0.00008 -0.34329 D82 0.91845 0.00000 0.00000 -0.00005 -0.00005 0.91839 D83 -1.20112 0.00000 0.00000 -0.00006 -0.00006 -1.20118 D84 3.06014 0.00000 0.00000 -0.00006 -0.00006 3.06008 D85 -1.19607 0.00000 0.00000 -0.00007 -0.00007 -1.19614 D86 2.96755 0.00000 0.00000 -0.00008 -0.00008 2.96747 D87 0.94562 0.00000 0.00000 -0.00007 -0.00007 0.94554 D88 3.06508 0.00000 0.00000 -0.00006 -0.00006 3.06501 D89 0.94551 0.00000 0.00000 -0.00007 -0.00007 0.94544 D90 -1.07642 0.00000 0.00000 -0.00007 -0.00007 -1.07648 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-9.396411D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5388 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1102 -DE/DX = 0.0 ! ! R4 R(1,12) 1.1098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4033 -DE/DX = 0.0 ! ! R6 R(2,8) 1.086 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4936 -DE/DX = 0.0 ! ! R8 R(3,17) 1.394 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5384 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1095 -DE/DX = 0.0 ! ! R11 R(4,15) 1.1083 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R13 R(5,10) 1.1046 -DE/DX = 0.0 ! ! R14 R(5,14) 1.107 -DE/DX = 0.0 ! ! R15 R(6,11) 1.1046 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1071 -DE/DX = 0.0 ! ! R17 R(16,17) 1.482 -DE/DX = 0.0 ! ! R18 R(16,21) 1.5628 -DE/DX = 0.0 ! ! R19 R(16,22) 1.1049 -DE/DX = 0.0 ! ! R20 R(16,27) 1.1044 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4337 -DE/DX = 0.0 ! ! R22 R(18,19) 1.4966 -DE/DX = 0.0 ! ! R23 R(18,23) 1.0802 -DE/DX = 0.0 ! ! R24 R(19,20) 1.5658 -DE/DX = 0.0 ! ! R25 R(19,24) 1.1042 -DE/DX = 0.0 ! ! R26 R(19,30) 1.1036 -DE/DX = 0.0 ! ! R27 R(20,21) 1.5504 -DE/DX = 0.0 ! ! R28 R(20,25) 1.106 -DE/DX = 0.0 ! ! R29 R(20,29) 1.1031 -DE/DX = 0.0 ! ! R30 R(21,26) 1.1058 -DE/DX = 0.0 ! ! R31 R(21,28) 1.1034 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6133 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5236 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.3181 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.6883 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.7931 -DE/DX = 0.0 ! ! A6 A(7,1,12) 105.6677 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.524 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.2189 -DE/DX = 0.0 ! ! A9 A(3,2,8) 123.1721 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.8265 -DE/DX = 0.0 ! ! A11 A(2,3,17) 108.0491 -DE/DX = 0.0 ! ! A12 A(4,3,17) 127.6528 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.5151 -DE/DX = 0.0 ! ! A14 A(3,4,9) 109.3974 -DE/DX = 0.0 ! ! A15 A(3,4,15) 109.6987 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.9797 -DE/DX = 0.0 ! ! A17 A(5,4,15) 110.1572 -DE/DX = 0.0 ! ! A18 A(9,4,15) 105.9374 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.0062 -DE/DX = 0.0 ! ! A20 A(4,5,10) 109.972 -DE/DX = 0.0 ! ! A21 A(4,5,14) 109.6556 -DE/DX = 0.0 ! ! A22 A(6,5,10) 110.2271 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.5475 -DE/DX = 0.0 ! ! A24 A(10,5,14) 106.3204 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.1138 -DE/DX = 0.0 ! ! A26 A(1,6,11) 109.9603 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.5887 -DE/DX = 0.0 ! ! A28 A(5,6,11) 110.2096 -DE/DX = 0.0 ! ! A29 A(5,6,13) 109.4685 -DE/DX = 0.0 ! ! A30 A(11,6,13) 106.3845 -DE/DX = 0.0 ! ! A31 A(17,16,21) 105.2576 -DE/DX = 0.0 ! ! A32 A(17,16,22) 112.8219 -DE/DX = 0.0 ! ! A33 A(17,16,27) 111.2502 -DE/DX = 0.0 ! ! A34 A(21,16,22) 110.0217 -DE/DX = 0.0 ! ! A35 A(21,16,27) 110.9482 -DE/DX = 0.0 ! ! A36 A(22,16,27) 106.6137 -DE/DX = 0.0 ! ! A37 A(3,17,16) 134.0102 -DE/DX = 0.0 ! ! A38 A(3,17,18) 107.0749 -DE/DX = 0.0 ! ! A39 A(16,17,18) 115.4116 -DE/DX = 0.0 ! ! A40 A(17,18,19) 111.5638 -DE/DX = 0.0 ! ! A41 A(17,18,23) 121.1652 -DE/DX = 0.0 ! ! A42 A(19,18,23) 117.2695 -DE/DX = 0.0 ! ! A43 A(18,19,20) 105.9943 -DE/DX = 0.0 ! ! A44 A(18,19,24) 113.6242 -DE/DX = 0.0 ! ! A45 A(18,19,30) 110.8968 -DE/DX = 0.0 ! ! A46 A(20,19,24) 109.2659 -DE/DX = 0.0 ! ! A47 A(20,19,30) 110.6869 -DE/DX = 0.0 ! ! A48 A(24,19,30) 106.4166 -DE/DX = 0.0 ! ! A49 A(19,20,21) 115.4178 -DE/DX = 0.0 ! ! A50 A(19,20,25) 107.9469 -DE/DX = 0.0 ! ! A51 A(19,20,29) 109.0823 -DE/DX = 0.0 ! ! A52 A(21,20,25) 108.3738 -DE/DX = 0.0 ! ! A53 A(21,20,29) 108.834 -DE/DX = 0.0 ! ! A54 A(25,20,29) 106.8538 -DE/DX = 0.0 ! ! A55 A(16,21,20) 114.7578 -DE/DX = 0.0 ! ! A56 A(16,21,26) 108.3648 -DE/DX = 0.0 ! ! A57 A(16,21,28) 109.1836 -DE/DX = 0.0 ! ! A58 A(20,21,26) 108.6322 -DE/DX = 0.0 ! ! A59 A(20,21,28) 108.9015 -DE/DX = 0.0 ! ! A60 A(26,21,28) 106.7 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8526 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.3133 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 121.4859 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -46.9748 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -123.1781 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 68.3612 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 41.9049 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) 164.1962 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -79.2018 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -80.3407 -DE/DX = 0.0 ! ! D11 D(7,1,6,11) 41.9506 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 158.5526 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 163.9624 -DE/DX = 0.0 ! ! D14 D(12,1,6,11) -73.7463 -DE/DX = 0.0 ! ! D15 D(12,1,6,13) 42.8556 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -22.3544 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 150.2924 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 145.1592 -DE/DX = 0.0 ! ! D19 D(8,2,3,17) -42.194 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 1.3407 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 123.2236 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) -120.9739 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -169.8179 -DE/DX = 0.0 ! ! D24 D(17,3,4,9) -47.935 -DE/DX = 0.0 ! ! D25 D(17,3,4,15) 67.8674 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -179.3068 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) -22.2506 -DE/DX = 0.0 ! ! D28 D(4,3,17,16) -7.0244 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) 150.0318 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 40.0885 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) 162.3377 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -81.092 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -81.4573 -DE/DX = 0.0 ! ! D34 D(9,4,5,10) 40.792 -DE/DX = 0.0 ! ! D35 D(9,4,5,14) 157.3622 -DE/DX = 0.0 ! ! D36 D(15,4,5,6) 162.139 -DE/DX = 0.0 ! ! D37 D(15,4,5,10) -75.6118 -DE/DX = 0.0 ! ! D38 D(15,4,5,14) 40.9585 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -62.7121 -DE/DX = 0.0 ! ! D40 D(4,5,6,11) 175.1413 -DE/DX = 0.0 ! ! D41 D(4,5,6,13) 58.4652 -DE/DX = 0.0 ! ! D42 D(10,5,6,1) 175.1871 -DE/DX = 0.0 ! ! D43 D(10,5,6,11) 53.0405 -DE/DX = 0.0 ! ! D44 D(10,5,6,13) -63.6356 -DE/DX = 0.0 ! ! D45 D(14,5,6,1) 58.532 -DE/DX = 0.0 ! ! D46 D(14,5,6,11) -63.6146 -DE/DX = 0.0 ! ! D47 D(14,5,6,13) 179.7093 -DE/DX = 0.0 ! ! D48 D(21,16,17,3) 117.5542 -DE/DX = 0.0 ! ! D49 D(21,16,17,18) -38.08 -DE/DX = 0.0 ! ! D50 D(22,16,17,3) -122.4582 -DE/DX = 0.0 ! ! D51 D(22,16,17,18) 81.9077 -DE/DX = 0.0 ! ! D52 D(27,16,17,3) -2.6908 -DE/DX = 0.0 ! ! D53 D(27,16,17,18) -158.325 -DE/DX = 0.0 ! ! D54 D(17,16,21,20) -23.0259 -DE/DX = 0.0 ! ! D55 D(17,16,21,26) 98.5621 -DE/DX = 0.0 ! ! D56 D(17,16,21,28) -145.5838 -DE/DX = 0.0 ! ! D57 D(22,16,21,20) -144.849 -DE/DX = 0.0 ! ! D58 D(22,16,21,26) -23.261 -DE/DX = 0.0 ! ! D59 D(22,16,21,28) 92.5931 -DE/DX = 0.0 ! ! D60 D(27,16,21,20) 97.4182 -DE/DX = 0.0 ! ! D61 D(27,16,21,26) -140.9938 -DE/DX = 0.0 ! ! D62 D(27,16,21,28) -25.1397 -DE/DX = 0.0 ! ! D63 D(3,17,18,19) -83.3441 -DE/DX = 0.0 ! ! D64 D(3,17,18,23) 132.0918 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 78.5724 -DE/DX = 0.0 ! ! D66 D(16,17,18,23) -65.9917 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -42.0943 -DE/DX = 0.0 ! ! D68 D(17,18,19,24) 77.9064 -DE/DX = 0.0 ! ! D69 D(17,18,19,30) -162.2796 -DE/DX = 0.0 ! ! D70 D(23,18,19,20) 103.9779 -DE/DX = 0.0 ! ! D71 D(23,18,19,24) -136.0214 -DE/DX = 0.0 ! ! D72 D(23,18,19,30) -16.2074 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) -17.1343 -DE/DX = 0.0 ! ! D74 D(18,19,20,25) 104.2495 -DE/DX = 0.0 ! ! D75 D(18,19,20,29) -139.9953 -DE/DX = 0.0 ! ! D76 D(24,19,20,21) -139.94 -DE/DX = 0.0 ! ! D77 D(24,19,20,25) -18.5562 -DE/DX = 0.0 ! ! D78 D(24,19,20,29) 97.199 -DE/DX = 0.0 ! ! D79 D(30,19,20,21) 103.1877 -DE/DX = 0.0 ! ! D80 D(30,19,20,25) -135.4286 -DE/DX = 0.0 ! ! D81 D(30,19,20,29) -19.6734 -DE/DX = 0.0 ! ! D82 D(19,20,21,16) 52.6232 -DE/DX = 0.0 ! ! D83 D(19,20,21,26) -68.8189 -DE/DX = 0.0 ! ! D84 D(19,20,21,28) 175.3332 -DE/DX = 0.0 ! ! D85 D(25,20,21,16) -68.53 -DE/DX = 0.0 ! ! D86 D(25,20,21,26) 170.0279 -DE/DX = 0.0 ! ! D87 D(25,20,21,28) 54.1799 -DE/DX = 0.0 ! ! D88 D(29,20,21,16) 175.6159 -DE/DX = 0.0 ! ! D89 D(29,20,21,26) 54.1739 -DE/DX = 0.0 ! ! D90 D(29,20,21,28) -61.6741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C12H18|CP2215|23-Mar-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-0.0994289155,-0.0343542745,0.3291854391|C,-1. 2025229753,0.7061245749,1.0182505394|C,-1.6626994755,1.9316167393,0.51 26756155|C,-0.8574544397,2.8177043469,-0.3802454996|C,0.515993397,2.20 13607748,-0.6970204508|C,0.398949167,0.6882702826,-0.934621243|H,0.745 7093967,-0.1810804599,1.0339624318|H,-1.4630321506,0.3349943094,2.0050 48913|H,-1.4172594914,2.9998542566,-1.3207177937|H,0.9554856172,2.6941 398213,-1.5825623952|H,1.3746477761,0.2742484549,-1.2457068909|H,-0.45 02465898,-1.053679672,0.0655613519|H,-0.3014605661,0.4991778675,-1.770 8604588|H,1.2121094665,2.3917222015,0.1424315146|H,-0.729960112,3.8107 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19,0.00000014,0.00000011,-0.00000031,0.00000006,-0.00000003,0.00000032 |||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 16:29:42 2018.