Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19016. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Extension\New\SJP115_Extension_Reactants_from_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72644 -0.89259 -0.86093 C -0.84467 -0.70921 -0.91639 C -0.5609 0.77489 -0.63614 C 0.77344 0.62123 -0.59978 H 1.13858 -1.19237 -1.83878 H -1.24123 -0.90252 -1.9276 C -1.74456 -1.33731 0.14324 H -2.49247 -1.98972 -0.34334 H -1.14695 -1.99851 0.80658 C -2.46055 -0.27106 0.99814 H -3.36193 -0.71397 1.45896 H -1.79782 0.02728 1.83426 C -2.85181 0.98484 0.1984 H -3.47356 1.64954 0.82372 H -3.47814 0.69039 -0.66479 C -1.6094 1.75416 -0.3062 H -1.87232 2.37417 -1.18612 H -1.25008 2.4605 0.46923 C 1.99864 1.33961 -0.21261 H 2.46516 1.83691 -1.08617 H 1.76502 2.14684 0.51033 C 2.98037 0.32117 0.41213 H 3.67979 0.84366 1.08823 H 3.59685 -0.13359 -0.38608 C 2.23974 -0.78845 1.18059 H 1.58963 -0.32276 1.9474 H 2.96893 -1.41217 1.72846 C 1.3791 -1.68638 0.26745 H 2.00314 -2.49332 -0.15797 H 0.59994 -2.19075 0.87794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5827 estimate D2E/DX2 ! ! R2 R(1,4) 1.5369 estimate D2E/DX2 ! ! R3 R(1,5) 1.1027 estimate D2E/DX2 ! ! R4 R(1,28) 1.5262 estimate D2E/DX2 ! ! R5 R(2,3) 1.5368 estimate D2E/DX2 ! ! R6 R(2,6) 1.1033 estimate D2E/DX2 ! ! R7 R(2,7) 1.5255 estimate D2E/DX2 ! ! R8 R(3,4) 1.3437 estimate D2E/DX2 ! ! R9 R(3,16) 1.4721 estimate D2E/DX2 ! ! R10 R(4,19) 1.4721 estimate D2E/DX2 ! ! R11 R(7,8) 1.1053 estimate D2E/DX2 ! ! R12 R(7,9) 1.111 estimate D2E/DX2 ! ! R13 R(7,10) 1.5429 estimate D2E/DX2 ! ! R14 R(10,11) 1.105 estimate D2E/DX2 ! ! R15 R(10,12) 1.1078 estimate D2E/DX2 ! ! R16 R(10,13) 1.5395 estimate D2E/DX2 ! ! R17 R(13,14) 1.1043 estimate D2E/DX2 ! ! R18 R(13,15) 1.1064 estimate D2E/DX2 ! ! R19 R(13,16) 1.546 estimate D2E/DX2 ! ! R20 R(16,17) 1.1081 estimate D2E/DX2 ! ! R21 R(16,18) 1.1088 estimate D2E/DX2 ! ! R22 R(19,20) 1.1082 estimate D2E/DX2 ! ! R23 R(19,21) 1.1085 estimate D2E/DX2 ! ! R24 R(19,22) 1.5464 estimate D2E/DX2 ! ! R25 R(22,23) 1.1042 estimate D2E/DX2 ! ! R26 R(22,24) 1.1063 estimate D2E/DX2 ! ! R27 R(22,25) 1.5396 estimate D2E/DX2 ! ! R28 R(25,26) 1.1079 estimate D2E/DX2 ! ! R29 R(25,27) 1.1049 estimate D2E/DX2 ! ! R30 R(25,28) 1.543 estimate D2E/DX2 ! ! R31 R(28,29) 1.1052 estimate D2E/DX2 ! ! R32 R(28,30) 1.1109 estimate D2E/DX2 ! ! A1 A(2,1,4) 85.5376 estimate D2E/DX2 ! ! A2 A(2,1,5) 111.8041 estimate D2E/DX2 ! ! A3 A(2,1,28) 120.708 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0187 estimate D2E/DX2 ! ! A5 A(4,1,28) 111.9373 estimate D2E/DX2 ! ! A6 A(5,1,28) 110.7565 estimate D2E/DX2 ! ! A7 A(1,2,3) 85.5379 estimate D2E/DX2 ! ! A8 A(1,2,6) 111.6308 estimate D2E/DX2 ! ! A9 A(1,2,7) 120.8984 estimate D2E/DX2 ! ! A10 A(3,2,6) 113.7494 estimate D2E/DX2 ! ! A11 A(3,2,7) 112.3265 estimate D2E/DX2 ! ! A12 A(6,2,7) 110.639 estimate D2E/DX2 ! ! A13 A(2,3,4) 94.4661 estimate D2E/DX2 ! ! A14 A(2,3,16) 123.4882 estimate D2E/DX2 ! ! A15 A(4,3,16) 141.0142 estimate D2E/DX2 ! ! A16 A(1,4,3) 94.4548 estimate D2E/DX2 ! ! A17 A(1,4,19) 123.4227 estimate D2E/DX2 ! ! A18 A(3,4,19) 141.0616 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.6576 estimate D2E/DX2 ! ! A20 A(2,7,9) 110.0267 estimate D2E/DX2 ! ! A21 A(2,7,10) 111.9682 estimate D2E/DX2 ! ! A22 A(8,7,9) 105.9935 estimate D2E/DX2 ! ! A23 A(8,7,10) 109.7442 estimate D2E/DX2 ! ! A24 A(9,7,10) 109.2736 estimate D2E/DX2 ! ! A25 A(7,10,11) 109.4285 estimate D2E/DX2 ! ! A26 A(7,10,12) 109.0685 estimate D2E/DX2 ! ! A27 A(7,10,13) 113.1967 estimate D2E/DX2 ! ! A28 A(11,10,12) 106.3306 estimate D2E/DX2 ! ! A29 A(11,10,13) 109.6524 estimate D2E/DX2 ! ! A30 A(12,10,13) 108.9304 estimate D2E/DX2 ! ! A31 A(10,13,14) 109.876 estimate D2E/DX2 ! ! A32 A(10,13,15) 109.3941 estimate D2E/DX2 ! ! A33 A(10,13,16) 111.794 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.455 estimate D2E/DX2 ! ! A35 A(14,13,16) 109.7411 estimate D2E/DX2 ! ! A36 A(15,13,16) 109.4345 estimate D2E/DX2 ! ! A37 A(3,16,13) 108.3312 estimate D2E/DX2 ! ! A38 A(3,16,17) 111.2983 estimate D2E/DX2 ! ! A39 A(3,16,18) 110.4694 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.3011 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.438 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.0099 estimate D2E/DX2 ! ! A43 A(4,19,20) 111.2258 estimate D2E/DX2 ! ! A44 A(4,19,21) 110.5775 estimate D2E/DX2 ! ! A45 A(4,19,22) 108.2543 estimate D2E/DX2 ! ! A46 A(20,19,21) 106.0231 estimate D2E/DX2 ! ! A47 A(20,19,22) 110.289 estimate D2E/DX2 ! ! A48 A(21,19,22) 110.4818 estimate D2E/DX2 ! ! A49 A(19,22,23) 109.7464 estimate D2E/DX2 ! ! A50 A(19,22,24) 109.4508 estimate D2E/DX2 ! ! A51 A(19,22,25) 111.7723 estimate D2E/DX2 ! ! A52 A(23,22,24) 106.4573 estimate D2E/DX2 ! ! A53 A(23,22,25) 109.884 estimate D2E/DX2 ! ! A54 A(24,22,25) 109.3852 estimate D2E/DX2 ! ! A55 A(22,25,26) 108.9529 estimate D2E/DX2 ! ! A56 A(22,25,27) 109.6857 estimate D2E/DX2 ! ! A57 A(22,25,28) 113.1011 estimate D2E/DX2 ! ! A58 A(26,25,27) 106.3397 estimate D2E/DX2 ! ! A59 A(26,25,28) 109.0811 estimate D2E/DX2 ! ! A60 A(27,25,28) 109.4529 estimate D2E/DX2 ! ! A61 A(1,28,25) 111.9248 estimate D2E/DX2 ! ! A62 A(1,28,29) 109.6702 estimate D2E/DX2 ! ! A63 A(1,28,30) 110.0284 estimate D2E/DX2 ! ! A64 A(25,28,29) 109.7395 estimate D2E/DX2 ! ! A65 A(25,28,30) 109.2806 estimate D2E/DX2 ! ! A66 A(29,28,30) 106.0243 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.4086 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 113.396 estimate D2E/DX2 ! ! D3 D(4,1,2,7) -113.8219 estimate D2E/DX2 ! ! D4 D(5,1,2,3) -114.5199 estimate D2E/DX2 ! ! D5 D(5,1,2,6) -0.7152 estimate D2E/DX2 ! ! D6 D(5,1,2,7) 132.0668 estimate D2E/DX2 ! ! D7 D(28,1,2,3) 112.514 estimate D2E/DX2 ! ! D8 D(28,1,2,6) -133.6813 estimate D2E/DX2 ! ! D9 D(28,1,2,7) -0.8993 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.4674 estimate D2E/DX2 ! ! D11 D(2,1,4,19) 170.9294 estimate D2E/DX2 ! ! D12 D(5,1,4,3) 112.3745 estimate D2E/DX2 ! ! D13 D(5,1,4,19) -77.1635 estimate D2E/DX2 ! ! D14 D(28,1,4,3) -120.9163 estimate D2E/DX2 ! ! D15 D(28,1,4,19) 49.5457 estimate D2E/DX2 ! ! D16 D(2,1,28,25) -113.3647 estimate D2E/DX2 ! ! D17 D(2,1,28,29) 124.5949 estimate D2E/DX2 ! ! D18 D(2,1,28,30) 8.3423 estimate D2E/DX2 ! ! D19 D(4,1,28,25) -15.221 estimate D2E/DX2 ! ! D20 D(4,1,28,29) -137.2614 estimate D2E/DX2 ! ! D21 D(4,1,28,30) 106.4859 estimate D2E/DX2 ! ! D22 D(5,1,28,25) 113.2345 estimate D2E/DX2 ! ! D23 D(5,1,28,29) -8.8059 estimate D2E/DX2 ! ! D24 D(5,1,28,30) -125.0586 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.4674 estimate D2E/DX2 ! ! D26 D(1,2,3,16) -170.1184 estimate D2E/DX2 ! ! D27 D(6,2,3,4) -111.2247 estimate D2E/DX2 ! ! D28 D(6,2,3,16) 78.1895 estimate D2E/DX2 ! ! D29 D(7,2,3,4) 122.1205 estimate D2E/DX2 ! ! D30 D(7,2,3,16) -48.4653 estimate D2E/DX2 ! ! D31 D(1,2,7,8) -123.4964 estimate D2E/DX2 ! ! D32 D(1,2,7,9) -7.2895 estimate D2E/DX2 ! ! D33 D(1,2,7,10) 114.4367 estimate D2E/DX2 ! ! D34 D(3,2,7,8) 138.0069 estimate D2E/DX2 ! ! D35 D(3,2,7,9) -105.7861 estimate D2E/DX2 ! ! D36 D(3,2,7,10) 15.94 estimate D2E/DX2 ! ! D37 D(6,2,7,8) 9.697 estimate D2E/DX2 ! ! D38 D(6,2,7,9) 125.9039 estimate D2E/DX2 ! ! D39 D(6,2,7,10) -112.3699 estimate D2E/DX2 ! ! D40 D(2,3,4,1) -0.4814 estimate D2E/DX2 ! ! D41 D(2,3,4,19) -167.7692 estimate D2E/DX2 ! ! D42 D(16,3,4,1) 166.9954 estimate D2E/DX2 ! ! D43 D(16,3,4,19) -0.2925 estimate D2E/DX2 ! ! D44 D(2,3,16,13) 20.2001 estimate D2E/DX2 ! ! D45 D(2,3,16,17) -101.2302 estimate D2E/DX2 ! ! D46 D(2,3,16,18) 141.2863 estimate D2E/DX2 ! ! D47 D(4,3,16,13) -144.7769 estimate D2E/DX2 ! ! D48 D(4,3,16,17) 93.7928 estimate D2E/DX2 ! ! D49 D(4,3,16,18) -23.6907 estimate D2E/DX2 ! ! D50 D(1,4,19,20) 98.987 estimate D2E/DX2 ! ! D51 D(1,4,19,21) -143.4898 estimate D2E/DX2 ! ! D52 D(1,4,19,22) -22.3324 estimate D2E/DX2 ! ! D53 D(3,4,19,20) -96.2526 estimate D2E/DX2 ! ! D54 D(3,4,19,21) 21.2706 estimate D2E/DX2 ! ! D55 D(3,4,19,22) 142.428 estimate D2E/DX2 ! ! D56 D(2,7,10,11) 158.1018 estimate D2E/DX2 ! ! D57 D(2,7,10,12) -85.9608 estimate D2E/DX2 ! ! D58 D(2,7,10,13) 35.477 estimate D2E/DX2 ! ! D59 D(8,7,10,11) 36.0844 estimate D2E/DX2 ! ! D60 D(8,7,10,12) 152.0219 estimate D2E/DX2 ! ! D61 D(8,7,10,13) -86.5403 estimate D2E/DX2 ! ! D62 D(9,7,10,11) -79.7407 estimate D2E/DX2 ! ! D63 D(9,7,10,12) 36.1967 estimate D2E/DX2 ! ! D64 D(9,7,10,13) 157.6345 estimate D2E/DX2 ! ! D65 D(7,10,13,14) 172.5651 estimate D2E/DX2 ! ! D66 D(7,10,13,15) 56.0396 estimate D2E/DX2 ! ! D67 D(7,10,13,16) -65.337 estimate D2E/DX2 ! ! D68 D(11,10,13,14) 50.0647 estimate D2E/DX2 ! ! D69 D(11,10,13,15) -66.4607 estimate D2E/DX2 ! ! D70 D(11,10,13,16) 172.1626 estimate D2E/DX2 ! ! D71 D(12,10,13,14) -65.9195 estimate D2E/DX2 ! ! D72 D(12,10,13,15) 177.5551 estimate D2E/DX2 ! ! D73 D(12,10,13,16) 56.1785 estimate D2E/DX2 ! ! D74 D(10,13,16,3) 34.7702 estimate D2E/DX2 ! ! D75 D(10,13,16,17) 156.8129 estimate D2E/DX2 ! ! D76 D(10,13,16,18) -86.3355 estimate D2E/DX2 ! ! D77 D(14,13,16,3) 156.9455 estimate D2E/DX2 ! ! D78 D(14,13,16,17) -81.0118 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 35.8398 estimate D2E/DX2 ! ! D80 D(15,13,16,3) -86.5831 estimate D2E/DX2 ! ! D81 D(15,13,16,17) 35.4596 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 152.3112 estimate D2E/DX2 ! ! D83 D(4,19,22,23) -155.4899 estimate D2E/DX2 ! ! D84 D(4,19,22,24) 88.0236 estimate D2E/DX2 ! ! D85 D(4,19,22,25) -33.3154 estimate D2E/DX2 ! ! D86 D(20,19,22,23) 82.6138 estimate D2E/DX2 ! ! D87 D(20,19,22,24) -33.8728 estimate D2E/DX2 ! ! D88 D(20,19,22,25) -155.2117 estimate D2E/DX2 ! ! D89 D(21,19,22,23) -34.2732 estimate D2E/DX2 ! ! D90 D(21,19,22,24) -150.7598 estimate D2E/DX2 ! ! D91 D(21,19,22,25) 87.9013 estimate D2E/DX2 ! ! D92 D(19,22,25,26) -56.0744 estimate D2E/DX2 ! ! D93 D(19,22,25,27) -172.1007 estimate D2E/DX2 ! ! D94 D(19,22,25,28) 65.4096 estimate D2E/DX2 ! ! D95 D(23,22,25,26) 66.0212 estimate D2E/DX2 ! ! D96 D(23,22,25,27) -50.0051 estimate D2E/DX2 ! ! D97 D(23,22,25,28) -172.4948 estimate D2E/DX2 ! ! D98 D(24,22,25,26) -177.4513 estimate D2E/DX2 ! ! D99 D(24,22,25,27) 66.5225 estimate D2E/DX2 ! ! D100 D(24,22,25,28) -55.9672 estimate D2E/DX2 ! ! D101 D(22,25,28,1) -36.6414 estimate D2E/DX2 ! ! D102 D(22,25,28,29) 85.3593 estimate D2E/DX2 ! ! D103 D(22,25,28,30) -158.7771 estimate D2E/DX2 ! ! D104 D(26,25,28,1) 84.7704 estimate D2E/DX2 ! ! D105 D(26,25,28,29) -153.2289 estimate D2E/DX2 ! ! D106 D(26,25,28,30) -37.3653 estimate D2E/DX2 ! ! D107 D(27,25,28,1) -159.2607 estimate D2E/DX2 ! ! D108 D(27,25,28,29) -37.26 estimate D2E/DX2 ! ! D109 D(27,25,28,30) 78.6036 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726435 -0.892585 -0.860926 2 6 0 -0.844671 -0.709210 -0.916392 3 6 0 -0.560902 0.774886 -0.636142 4 6 0 0.773439 0.621227 -0.599781 5 1 0 1.138576 -1.192369 -1.838775 6 1 0 -1.241232 -0.902519 -1.927596 7 6 0 -1.744561 -1.337314 0.143238 8 1 0 -2.492473 -1.989718 -0.343336 9 1 0 -1.146947 -1.998513 0.806580 10 6 0 -2.460547 -0.271059 0.998139 11 1 0 -3.361929 -0.713965 1.458960 12 1 0 -1.797819 0.027284 1.834257 13 6 0 -2.851813 0.984838 0.198401 14 1 0 -3.473562 1.649537 0.823719 15 1 0 -3.478138 0.690385 -0.664793 16 6 0 -1.609403 1.754155 -0.306195 17 1 0 -1.872319 2.374174 -1.186124 18 1 0 -1.250080 2.460503 0.469234 19 6 0 1.998642 1.339610 -0.212611 20 1 0 2.465164 1.836914 -1.086169 21 1 0 1.765018 2.146838 0.510329 22 6 0 2.980365 0.321171 0.412125 23 1 0 3.679790 0.843656 1.088227 24 1 0 3.596846 -0.133593 -0.386076 25 6 0 2.239738 -0.788449 1.180590 26 1 0 1.589628 -0.322757 1.947397 27 1 0 2.968926 -1.412167 1.728457 28 6 0 1.379103 -1.686379 0.267454 29 1 0 2.003137 -2.493317 -0.157966 30 1 0 0.599941 -2.190749 0.877942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582743 0.000000 3 C 2.118543 1.536752 0.000000 4 C 1.536891 2.118628 1.343651 0.000000 5 H 1.102687 2.239978 2.864375 2.226558 0.000000 6 H 2.238213 1.103251 2.223598 2.853733 2.399039 7 C 2.704062 1.525494 2.543594 3.275406 3.501694 8 H 3.439908 2.164104 3.385223 4.189150 4.007071 9 H 2.741024 2.173087 3.180666 3.539600 3.587671 10 C 3.741560 2.543317 2.715424 3.715937 4.674460 11 H 4.704094 3.461056 3.801563 4.808578 5.599864 12 H 3.805526 3.002829 2.862122 3.590080 4.858100 13 C 4.177409 2.853275 2.447206 3.729847 4.981317 14 H 5.190413 3.937352 3.373395 4.595736 6.036317 15 H 4.496965 2.992878 2.918600 4.252636 5.122211 16 C 3.573388 2.650533 1.472137 2.654742 4.310707 17 H 4.187003 3.261299 2.140097 3.227485 4.712926 18 H 4.113288 3.483015 2.130288 2.936045 4.937211 19 C 2.649815 3.574549 2.655100 1.472106 3.129703 20 H 3.244083 4.179304 3.238441 2.139253 3.391579 21 H 3.492433 4.123472 2.933693 2.131446 4.130499 22 C 2.859032 4.178222 3.720926 2.446326 3.278649 23 H 3.941578 5.186582 4.578389 3.368341 4.378414 24 H 3.006794 4.509949 4.263184 2.930367 3.045395 25 C 2.543367 3.730575 3.686206 2.703135 3.239178 26 H 2.992739 3.778418 3.536138 2.836439 3.910853 27 H 3.464626 4.693921 4.778516 3.791510 4.015425 28 C 1.526213 2.702133 3.261584 2.538498 2.176718 29 H 2.164824 3.445034 4.181399 3.377535 2.294570 30 H 2.173682 2.738886 3.526329 3.181348 2.944052 6 7 8 9 10 6 H 0.000000 7 C 2.175026 0.000000 8 H 2.292921 1.105331 0.000000 9 H 2.947170 1.111013 1.769979 0.000000 10 C 3.231934 1.542852 2.180450 2.178609 0.000000 11 H 4.000209 2.176136 2.373135 2.642311 1.104994 12 H 3.914826 2.173594 3.048402 2.362966 1.107840 13 C 3.267407 2.573216 3.044764 3.489532 1.539463 14 H 4.366466 3.517638 3.945723 4.326858 2.178373 15 H 3.022542 2.787430 2.873643 3.850917 2.173755 16 C 3.134072 3.126890 3.846788 3.941402 2.554843 17 H 3.418299 3.944448 4.487587 4.859776 3.480557 18 H 4.129744 3.843722 4.691298 4.472948 3.034205 19 C 4.297104 4.615639 5.592104 4.698568 4.893316 20 H 4.685068 5.413774 6.306590 5.598245 5.748958 21 H 4.927433 4.958953 5.997172 5.074568 4.892809 22 C 4.979316 5.014758 5.988563 4.750919 5.504332 23 H 6.029989 5.922265 6.940764 5.608444 6.241350 24 H 5.135614 5.500886 6.366069 5.234876 6.215059 25 C 4.668081 4.153552 5.114608 3.615767 4.732194 26 H 4.833784 3.924428 4.968880 3.405652 4.160250 27 H 5.599276 4.973478 5.869648 4.258412 5.595951 28 C 3.506970 3.145561 3.931180 2.601733 4.156915 29 H 4.023451 3.933485 4.527525 3.331397 5.118543 30 H 3.594509 2.600929 3.330909 1.758882 3.614726 11 12 13 14 15 11 H 0.000000 12 H 1.771084 0.000000 13 C 2.176042 2.168833 0.000000 14 H 2.449925 2.541851 1.104273 0.000000 15 H 2.548731 3.083574 1.106386 1.770780 0.000000 16 C 3.504103 2.756650 1.545978 2.182370 2.179993 17 H 4.330359 3.825721 2.192390 2.669934 2.384447 18 H 3.939126 2.843213 2.194649 2.393156 3.063263 19 C 5.978883 4.508324 4.880749 5.578087 5.533632 20 H 6.851254 5.475096 5.535919 6.241094 6.067530 21 H 5.947241 4.351908 4.771024 5.271455 5.567122 22 C 6.510919 4.993984 5.873707 6.602056 6.558074 23 H 7.221456 5.588132 6.593448 7.203461 7.371059 24 H 7.222571 5.835938 6.570974 7.391470 7.128255 25 C 5.609074 4.170679 5.480249 6.221972 6.187608 26 H 4.990945 3.407364 4.949262 5.548738 5.790703 27 H 6.374938 4.980469 6.478249 7.190148 7.191175 28 C 4.984241 3.935015 5.004080 5.914907 5.487338 29 H 5.879156 4.976912 5.982901 6.936943 6.359026 30 H 4.267890 3.403449 4.739276 5.598586 5.226059 16 17 18 19 20 16 C 0.000000 17 H 1.108072 0.000000 18 H 1.108752 1.770549 0.000000 19 C 3.632987 4.123395 3.503642 0.000000 20 H 4.149374 4.371773 4.075682 1.108178 0.000000 21 H 3.493942 4.019932 3.031648 1.108530 1.770611 22 C 4.861625 5.506157 4.740956 1.546381 2.192668 23 H 5.545177 6.192017 5.225033 2.182752 2.681394 24 H 5.538502 6.069657 5.563594 2.180521 2.377758 25 C 4.846777 5.701976 4.820845 2.554950 3.475852 26 H 4.430129 5.392353 4.242104 2.756155 3.825345 27 H 5.926761 6.802118 5.863721 3.504493 4.328097 28 C 4.593203 5.401178 4.914260 3.125844 3.927521 29 H 5.577942 6.306246 5.959625 3.833319 4.452632 30 H 4.673933 5.586677 5.022327 3.950836 4.853747 21 22 23 24 25 21 H 0.000000 22 C 2.195398 0.000000 23 H 2.387174 1.104219 0.000000 24 H 3.059330 1.106338 1.770724 0.000000 25 C 3.048035 1.539585 2.178542 2.173711 0.000000 26 H 2.862661 2.169298 2.543122 3.083797 1.107928 27 H 3.949651 2.176539 2.450298 2.549566 1.104942 28 C 3.860242 2.572008 3.516803 2.785073 1.542980 29 H 4.694077 3.033368 3.936947 2.856613 2.180433 30 H 4.506352 3.491869 4.328661 3.848516 2.178755 26 27 28 29 30 26 H 0.000000 27 H 1.771218 0.000000 28 C 2.173935 2.176525 0.000000 29 H 3.052028 2.379123 1.105237 0.000000 30 H 2.369094 2.634702 1.110936 1.770201 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790004 -0.624943 1.038498 2 6 0 0.792706 -0.614729 1.037902 3 6 0 0.663695 0.818106 0.497582 4 6 0 -0.679906 0.813382 0.508279 5 1 0 -1.198740 -0.696637 2.060122 6 1 0 1.200133 -0.668496 2.061755 7 6 0 1.581578 -1.520040 0.097038 8 1 0 2.269796 -2.156070 0.683194 9 1 0 0.892789 -2.216509 -0.427222 10 6 0 2.380284 -0.711901 -0.946693 11 1 0 3.211433 -1.329595 -1.332253 12 1 0 1.725946 -0.493947 -1.813670 13 6 0 2.933872 0.613623 -0.393092 14 1 0 3.602864 1.080967 -1.137039 15 1 0 3.553400 0.408445 0.500315 16 6 0 1.801184 1.596977 -0.018817 17 1 0 2.160398 2.329933 0.730559 18 1 0 1.494998 2.189972 -0.904219 19 6 0 -1.831633 1.585973 0.014594 20 1 0 -2.210695 2.280916 0.790109 21 1 0 -1.535943 2.219406 -0.845736 22 6 0 -2.939785 0.590973 -0.401659 23 1 0 -3.600554 1.060707 -1.151348 24 1 0 -3.574636 0.359040 0.474215 25 6 0 -2.351867 -0.714896 -0.966798 26 1 0 -1.681337 -0.470514 -1.814248 27 1 0 -3.163301 -1.339160 -1.382450 28 6 0 -1.563936 -1.527664 0.081707 29 1 0 -2.257621 -2.169414 0.654863 30 1 0 -0.866058 -2.218203 -0.438198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7194070 0.7253261 0.6140769 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.492891850210 -1.180971262788 1.962477720717 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.497997373422 -1.161669084920 1.961350287429 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 1.254201799670 1.545996622647 0.940293102713 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.284835216380 1.537068940502 0.960508448329 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 H5 Shell 5 S 6 bf 17 - 17 -2.265291167292 -1.316452901295 3.893065911935 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 H6 Shell 6 S 6 bf 18 - 18 2.267922646524 -1.263274652631 3.896152009579 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 C7 Shell 7 SP 6 bf 19 - 22 2.988749887898 -2.872458433402 0.183374635216 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 H8 Shell 8 S 6 bf 23 - 23 4.289292551328 -4.074382256644 1.291049461376 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 24 - 24 1.687126645158 -4.188595736321 -0.807332512961 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 4.498084199254 -1.345297628462 -1.788989904358 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 H11 Shell 11 S 6 bf 29 - 29 6.068728148303 -2.512569483870 -2.517594248596 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 3.261565378555 -0.933425056121 -3.427338682851 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 C13 Shell 13 SP 6 bf 31 - 34 5.544214236575 1.159579253118 -0.742835515358 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 H14 Shell 14 S 6 bf 35 - 35 6.808426908876 2.042731769216 -2.148692170613 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 36 - 36 6.714953578223 0.771848669244 0.945458661748 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 37 - 40 3.403743841942 3.017848379259 -0.035558968466 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 H17 Shell 17 S 6 bf 41 - 41 4.082559643232 4.402935194356 1.380555687526 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 2.825136881489 4.138447724484 -1.708726794223 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 C19 Shell 19 SP 6 bf 43 - 46 -3.461284721909 2.997053744968 0.027579543713 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -4.177607987000 4.310307121473 1.493089684841 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -2.902511691858 4.194069732030 -1.598209754417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 49 - 52 -5.555388741540 1.116776460737 -0.759026136662 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 53 - 53 -6.804061302007 2.004445990375 -2.175733015845 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 54 - 54 -6.755082624747 0.678487233920 0.896136462451 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 C25 Shell 25 SP 6 bf 55 - 58 -4.444383931076 -1.350958460154 -1.826982643450 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 H26 Shell 26 S 6 bf 59 - 59 -3.177266252308 -0.889142923405 -3.428431755801 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 60 - 60 -5.977772526867 -2.530645146116 -2.612452572956 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 C28 Shell 28 SP 6 bf 61 - 64 -2.955410503417 -2.886867225147 0.154403644801 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 H29 Shell 29 S 6 bf 65 - 65 -4.266285230487 -4.099597724334 1.237512521744 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 -1.636611844488 -4.191795392508 -0.828074180669 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 420.7296880231 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) = 0.108737150821E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0002 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.11727 -1.05299 -1.00394 -0.96732 -0.92973 Alpha occ. eigenvalues -- -0.85738 -0.81854 -0.80593 -0.74147 -0.69461 Alpha occ. eigenvalues -- -0.67075 -0.61675 -0.60047 -0.58687 -0.56432 Alpha occ. eigenvalues -- -0.56069 -0.52392 -0.51336 -0.50662 -0.50153 Alpha occ. eigenvalues -- -0.46807 -0.46782 -0.46145 -0.45159 -0.44103 Alpha occ. eigenvalues -- -0.43177 -0.43143 -0.41795 -0.40208 -0.40110 Alpha occ. eigenvalues -- -0.38893 -0.37181 -0.32020 Alpha virt. eigenvalues -- 0.05921 0.13509 0.13626 0.15034 0.15716 Alpha virt. eigenvalues -- 0.16080 0.16231 0.16454 0.16867 0.17858 Alpha virt. eigenvalues -- 0.17947 0.18405 0.19755 0.19953 0.20576 Alpha virt. eigenvalues -- 0.21150 0.21262 0.21658 0.22415 0.22571 Alpha virt. eigenvalues -- 0.22673 0.23129 0.23153 0.23225 0.23869 Alpha virt. eigenvalues -- 0.23995 0.24059 0.24242 0.24289 0.24556 Alpha virt. eigenvalues -- 0.24606 0.25213 0.25552 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11727 -1.05299 -1.00394 -0.96732 -0.92973 1 1 C 1S 0.37272 -0.13255 -0.21380 0.12248 -0.11139 2 1PX 0.07569 0.08346 -0.11639 -0.02929 0.07206 3 1PY 0.07356 -0.00819 -0.06917 -0.14007 0.07515 4 1PZ -0.06283 0.04488 -0.02548 -0.03202 0.03705 5 2 C 1S 0.37223 0.13404 -0.21444 0.12310 0.11220 6 1PX -0.07691 0.08403 0.11707 0.03169 0.07275 7 1PY 0.07223 0.00808 -0.06836 -0.14103 -0.07339 8 1PZ -0.06221 -0.04496 -0.02521 -0.03118 -0.03456 9 3 C 1S 0.37710 0.14338 -0.16371 -0.27121 -0.10237 10 1PX -0.08830 0.12728 0.15531 0.02758 -0.09688 11 1PY -0.10273 -0.00329 0.10002 -0.10807 -0.07768 12 1PZ 0.01758 -0.02346 -0.07722 0.03485 0.03207 13 4 C 1S 0.37759 -0.14377 -0.16239 -0.26961 0.10565 14 1PX 0.08892 0.12655 -0.15820 -0.02759 -0.09786 15 1PY -0.10237 0.00427 0.09914 -0.10770 0.07843 16 1PZ 0.01535 0.02274 -0.07527 0.03431 -0.02910 17 5 H 1S 0.12883 -0.05622 -0.08134 0.05252 -0.04993 18 6 H 1S 0.12912 0.05698 -0.08195 0.05246 0.05083 19 7 C 1S 0.21313 0.22447 0.09169 0.32962 0.33295 20 1PX -0.03818 0.03526 0.07754 -0.00950 0.03348 21 1PY 0.06575 0.06419 0.00949 -0.01144 0.00580 22 1PZ 0.01590 -0.02009 -0.07091 -0.01028 -0.01978 23 8 H 1S 0.07524 0.09206 0.04483 0.14765 0.15618 24 9 H 1S 0.09577 0.07122 0.03377 0.17250 0.13091 25 10 C 1S 0.15829 0.29909 0.28816 0.17664 0.21946 26 1PX -0.03086 -0.00665 0.02827 -0.03883 -0.04209 27 1PY 0.01359 0.04323 0.05069 -0.09009 -0.10809 28 1PZ 0.04404 0.05457 0.02064 0.03111 0.03138 29 11 H 1S 0.05308 0.11571 0.12568 0.08628 0.10991 30 12 H 1S 0.07046 0.12307 0.12024 0.06886 0.08593 31 13 C 1S 0.13837 0.32107 0.33455 -0.09736 -0.14208 32 1PX -0.04821 -0.06515 -0.03207 0.03545 0.03123 33 1PY -0.01783 -0.02290 -0.01947 -0.10114 -0.13234 34 1PZ 0.00840 0.00258 -0.01754 -0.02748 -0.03506 35 14 H 1S 0.04573 0.12423 0.14607 -0.04632 -0.07162 36 15 H 1S 0.05861 0.13433 0.13801 -0.03448 -0.05507 37 16 C 1S 0.15984 0.27330 0.20396 -0.31171 -0.33389 38 1PX -0.03514 0.02803 0.08269 0.04200 -0.01701 39 1PY -0.06257 -0.07351 -0.03015 0.00468 -0.00476 40 1PZ 0.01315 -0.00576 -0.03934 -0.01460 -0.00390 41 17 H 1S 0.05531 0.10352 0.08222 -0.13778 -0.15606 42 18 H 1S 0.06056 0.10295 0.08899 -0.14124 -0.14555 43 19 C 1S 0.16051 -0.27201 0.20624 -0.30761 0.33745 44 1PX 0.03619 0.02581 -0.08190 -0.04246 -0.01638 45 1PY -0.06273 0.07346 -0.03125 0.00429 0.00454 46 1PZ 0.01143 0.00775 -0.04073 -0.01357 0.00402 47 20 H 1S 0.05569 -0.10330 0.08306 -0.13546 0.15767 48 21 H 1S 0.06050 -0.10219 0.08973 -0.14000 0.14743 49 22 C 1S 0.13950 -0.31853 0.33696 -0.09489 0.14237 50 1PX 0.04879 -0.06514 0.03303 -0.03291 0.02861 51 1PY -0.01746 0.02157 -0.01856 -0.10006 0.13339 52 1PZ 0.00878 -0.00356 -0.01673 -0.02937 0.03857 53 23 H 1S 0.04617 -0.12322 0.14698 -0.04525 0.07176 54 24 H 1S 0.05886 -0.13322 0.13932 -0.03327 0.05517 55 25 C 1S 0.16032 -0.29632 0.28912 0.17537 -0.22190 56 1PX 0.03033 -0.00473 -0.03009 0.03885 -0.04338 57 1PY 0.01350 -0.04227 0.05023 -0.08900 0.10858 58 1PZ 0.04521 -0.05511 0.02147 0.03037 -0.03066 59 26 H 1S 0.07170 -0.12186 0.12023 0.06806 -0.08692 60 27 H 1S 0.05369 -0.11450 0.12610 0.08572 -0.11110 61 28 C 1S 0.21490 -0.22199 0.09227 0.32696 -0.33581 62 1PX 0.03754 0.03546 -0.07721 0.01001 0.03304 63 1PY 0.06660 -0.06374 0.00960 -0.01139 -0.00560 64 1PZ 0.01656 0.01973 -0.07156 -0.01036 0.02102 65 29 H 1S 0.07584 -0.09126 0.04543 0.14631 -0.15724 66 30 H 1S 0.09631 -0.06995 0.03384 0.17157 -0.13269 6 7 8 9 10 O O O O O Eigenvalues -- -0.85738 -0.81854 -0.80593 -0.74147 -0.69461 1 1 C 1S 0.25258 -0.03160 0.26215 0.20251 -0.21190 2 1PX -0.13018 -0.09162 0.03245 -0.10300 0.07857 3 1PY -0.00354 -0.14584 -0.09965 -0.03867 -0.15404 4 1PZ -0.02233 -0.05172 0.10644 0.03727 -0.03895 5 2 C 1S -0.25131 -0.03365 0.26311 -0.20087 0.20674 6 1PX -0.13024 0.09242 -0.03086 -0.10463 0.07789 7 1PY 0.00272 -0.14554 -0.09923 0.03706 0.15692 8 1PZ 0.02290 -0.05148 0.10643 -0.03767 0.03190 9 3 C 1S -0.18689 -0.03100 -0.25386 0.06788 0.21756 10 1PX -0.13527 0.12588 0.14967 0.05616 0.13134 11 1PY 0.01349 0.14115 -0.10939 0.10525 -0.09534 12 1PZ -0.00595 -0.07985 0.06885 -0.05566 0.03922 13 4 C 1S 0.18609 -0.03084 -0.25460 -0.06826 -0.21351 14 1PX -0.13590 -0.12829 -0.14728 0.05907 0.13427 15 1PY -0.01564 0.13980 -0.11047 -0.10722 0.09716 16 1PZ 0.00901 -0.07629 0.07056 0.05240 -0.03965 17 5 H 1S 0.13050 -0.01163 0.17512 0.13844 -0.13074 18 6 H 1S -0.12938 -0.01371 0.17506 -0.13778 0.12546 19 7 C 1S -0.20260 0.26246 -0.03548 -0.02207 -0.24083 20 1PX 0.06607 -0.05316 -0.08468 0.05821 -0.03274 21 1PY -0.00567 -0.09239 0.01447 -0.02277 0.20251 22 1PZ -0.11298 0.03953 0.16225 -0.18031 0.01619 23 8 H 1S -0.10001 0.14079 -0.00065 -0.03880 -0.19036 24 9 H 1S -0.07324 0.17362 -0.03699 0.02618 -0.16421 25 10 C 1S 0.23661 -0.18605 -0.22790 0.22120 0.12338 26 1PX 0.10225 -0.10492 0.04278 -0.06632 0.01927 27 1PY 0.07510 -0.10103 0.10162 -0.11633 0.10237 28 1PZ -0.06964 0.05976 0.05936 -0.11512 -0.06646 29 11 H 1S 0.14015 -0.10896 -0.12933 0.13430 0.04433 30 12 H 1S 0.11016 -0.08384 -0.13375 0.16372 0.09144 31 13 C 1S 0.24852 -0.18887 0.22308 -0.27127 -0.04694 32 1PX 0.07675 -0.08106 0.05728 -0.13946 -0.06203 33 1PY -0.07962 0.12054 0.10307 -0.03243 -0.14365 34 1PZ -0.08039 0.06904 0.05159 -0.05354 -0.03310 35 14 H 1S 0.15023 -0.11115 0.12579 -0.16127 -0.06922 36 15 H 1S 0.10573 -0.09038 0.13282 -0.19327 -0.04386 37 16 C 1S -0.16458 0.27429 0.03767 0.17210 -0.11863 38 1PX 0.10297 -0.05498 0.18401 -0.14315 -0.13095 39 1PY -0.01172 0.08728 -0.00359 0.08133 -0.16332 40 1PZ -0.06645 0.01944 -0.02070 0.00819 0.06530 41 17 H 1S -0.08288 0.15194 0.04197 0.08515 -0.12030 42 18 H 1S -0.06107 0.14921 -0.00423 0.12102 -0.11697 43 19 C 1S 0.16452 0.27340 0.03772 -0.17320 0.11570 44 1PX 0.10143 0.05272 -0.18382 -0.14204 -0.13414 45 1PY 0.01201 0.08738 -0.00534 -0.08403 0.16042 46 1PZ 0.06819 0.02256 -0.02107 -0.01327 -0.06152 47 20 H 1S 0.08354 0.15121 0.04289 -0.08587 0.11720 48 21 H 1S 0.06072 0.14904 -0.00386 -0.12088 0.11581 49 22 C 1S -0.24810 -0.18869 0.22306 0.27276 0.05073 50 1PX 0.07370 0.07719 -0.06065 -0.14162 -0.06872 51 1PY 0.07936 0.12026 0.10037 0.02928 0.14185 52 1PZ 0.08293 0.07327 0.05217 0.05052 0.03809 53 23 H 1S -0.14988 -0.11115 0.12582 0.16240 0.07073 54 24 H 1S -0.10585 -0.08995 0.13305 0.19379 0.04887 55 25 C 1S -0.23644 -0.18662 -0.22554 -0.22171 -0.12821 56 1PX 0.10188 0.10468 -0.04610 -0.07089 0.01810 57 1PY -0.07397 -0.10023 0.09890 0.11437 -0.10403 58 1PZ 0.07014 0.06074 0.05953 0.11505 0.07005 59 26 H 1S -0.10976 -0.08443 -0.13276 -0.16340 -0.09661 60 27 H 1S -0.14019 -0.10912 -0.12775 -0.13487 -0.04688 61 28 C 1S 0.20166 0.26277 -0.03508 0.02068 0.24529 62 1PX 0.06452 0.05312 0.08134 0.05584 -0.03144 63 1PY 0.00543 -0.09235 0.01276 0.02153 -0.20518 64 1PZ 0.11432 0.04048 0.16213 0.18187 -0.01861 65 29 H 1S 0.09965 0.14110 -0.00004 0.03855 0.19299 66 30 H 1S 0.07254 0.17358 -0.03657 -0.02694 0.16796 11 12 13 14 15 O O O O O Eigenvalues -- -0.67075 -0.61675 -0.60047 -0.58687 -0.56432 1 1 C 1S 0.18120 0.02282 0.00880 0.19220 -0.05920 2 1PX 0.04193 0.17815 -0.16437 -0.09233 0.02616 3 1PY -0.02676 -0.05265 0.05824 -0.10755 -0.03565 4 1PZ 0.18767 -0.22540 -0.17034 0.11469 -0.17503 5 2 C 1S 0.18670 0.02357 0.00828 -0.19071 0.06620 6 1PX -0.03952 -0.17722 0.16354 -0.09202 0.05119 7 1PY -0.02222 -0.05583 0.05864 0.10139 -0.00018 8 1PZ 0.18761 -0.22606 -0.17223 -0.11442 0.18676 9 3 C 1S -0.15536 -0.08251 0.00409 0.16726 -0.00873 10 1PX 0.18526 -0.04751 0.24348 0.12922 -0.01320 11 1PY -0.00761 -0.13572 -0.11104 0.04781 0.05618 12 1PZ 0.04004 -0.11703 -0.08029 -0.01889 0.04891 13 4 C 1S -0.16080 -0.08296 0.00321 -0.16664 0.01460 14 1PX -0.18147 0.04704 -0.24314 0.12812 -0.00376 15 1PY -0.00654 -0.13252 -0.11301 -0.04287 -0.02878 16 1PZ 0.04316 -0.11821 -0.07721 0.01446 -0.09242 17 5 H 1S 0.18759 -0.17133 -0.06254 0.19232 -0.14780 18 6 H 1S 0.19035 -0.17175 -0.06390 -0.18963 0.16775 19 7 C 1S -0.15224 -0.02591 0.00497 0.05250 -0.08753 20 1PX 0.01349 -0.28167 0.01963 0.11223 0.16447 21 1PY 0.11335 0.02656 0.25016 -0.04994 -0.04929 22 1PZ -0.01063 -0.10950 0.01859 -0.10810 0.12098 23 8 H 1S -0.10855 -0.17904 -0.08083 0.05232 0.09464 24 9 H 1S -0.12735 0.14318 -0.12897 0.03196 -0.11671 25 10 C 1S 0.19515 -0.02778 0.00849 -0.03925 0.05186 26 1PX -0.02195 -0.15517 -0.14556 0.02553 0.27861 27 1PY -0.01920 0.10796 0.11052 -0.06086 -0.16243 28 1PZ -0.15782 -0.13441 0.16656 0.20039 -0.03001 29 11 H 1S 0.12200 -0.10039 -0.15086 -0.03021 0.24306 30 12 H 1S 0.17180 0.13343 -0.01257 -0.14188 -0.09340 31 13 C 1S -0.19058 0.02546 -0.01093 0.04745 -0.06901 32 1PX -0.14981 -0.06406 -0.21588 0.02593 0.16773 33 1PY -0.02427 0.12358 -0.09399 -0.11470 -0.08738 34 1PZ -0.07482 -0.14629 0.13217 0.23332 0.07569 35 14 H 1S -0.12090 0.08621 -0.18093 -0.10763 -0.02429 36 15 H 1S -0.17413 -0.10872 -0.00452 0.17030 0.08805 37 16 C 1S 0.14266 0.00981 0.00154 -0.04946 0.02870 38 1PX -0.02323 0.06587 -0.01642 -0.08732 -0.03218 39 1PY 0.10375 0.00205 -0.24351 -0.20619 0.19574 40 1PZ -0.01487 -0.19491 0.05011 0.20931 0.16603 41 17 H 1S 0.09779 -0.06688 -0.08781 -0.03998 0.17408 42 18 H 1S 0.11343 0.09601 -0.11209 -0.19407 0.00168 43 19 C 1S 0.14457 0.01171 0.00173 0.04899 -0.03589 44 1PX 0.01715 -0.06597 0.01772 -0.08646 0.01549 45 1PY 0.10942 0.00750 -0.24275 0.20877 -0.20547 46 1PZ -0.00924 -0.19315 0.04904 -0.20343 -0.22265 47 20 H 1S 0.10194 -0.06525 -0.08210 0.03640 -0.21812 48 21 H 1S 0.11460 0.09552 -0.11621 0.19446 0.02287 49 22 C 1S -0.18866 0.02438 -0.01142 -0.04720 0.07393 50 1PX 0.14778 0.06451 0.21414 0.02747 0.17984 51 1PY -0.01734 0.12946 -0.09250 0.11884 0.07817 52 1PZ -0.07040 -0.14085 0.13498 -0.23078 -0.11270 53 23 H 1S -0.11832 0.08575 -0.18088 0.10832 0.03787 54 24 H 1S -0.17154 -0.10840 -0.00470 -0.16982 -0.11109 55 25 C 1S 0.19338 -0.02748 0.00896 0.04032 -0.05550 56 1PX 0.02497 0.15657 0.14016 0.02796 0.26316 57 1PY -0.02018 0.10982 0.11016 0.06502 0.19988 58 1PZ -0.15645 -0.13018 0.16985 -0.20122 0.04313 59 26 H 1S 0.16928 0.13385 -0.01108 0.14303 0.09040 60 27 H 1S 0.12287 -0.09882 -0.15038 0.03193 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0.00113 0.07820 29 11 H 1S -0.25725 0.33389 0.09044 -0.09624 -0.11243 30 12 H 1S 0.21640 -0.18726 0.02997 0.15389 0.13590 31 13 C 1S 0.08606 -0.11593 -0.05724 -0.00515 -0.00601 32 1PX -0.10111 -0.01634 -0.02653 -0.07579 -0.05617 33 1PY -0.07425 -0.09630 -0.12016 -0.10179 0.03444 34 1PZ 0.11803 0.09793 0.30380 0.27980 -0.10979 35 14 H 1S 0.10375 0.18442 0.28974 0.25971 -0.04825 36 15 H 1S -0.12428 -0.01350 -0.21620 -0.19990 0.11047 37 16 C 1S -0.05147 -0.05151 -0.13332 -0.04705 -0.02932 38 1PX 0.02646 0.03273 -0.04475 -0.06308 -0.00802 39 1PY 0.08460 -0.08125 -0.13153 0.05820 0.00513 40 1PZ 0.06995 -0.08891 -0.23831 -0.24852 0.03169 41 17 H 1S -0.06637 0.12723 0.33108 0.17900 -0.00318 42 18 H 1S 0.05628 0.01093 -0.04685 -0.19970 0.03740 43 19 C 1S 0.05295 -0.04657 0.12514 -0.07206 -0.02404 44 1PX 0.02706 -0.03333 -0.03714 0.06773 -0.01326 45 1PY -0.08014 -0.07903 0.13230 0.04165 0.00054 46 1PZ -0.06712 -0.07909 0.20477 -0.27429 0.04649 47 20 H 1S 0.05996 0.11448 -0.30239 0.23086 -0.02084 48 21 H 1S -0.05285 0.01851 0.01574 -0.19225 0.05135 49 22 C 1S -0.08409 -0.11523 0.06063 -0.01297 -0.01370 50 1PX -0.10153 0.01198 -0.01247 0.07223 0.05171 51 1PY 0.07658 -0.09033 0.11243 -0.12317 0.02452 52 1PZ -0.11864 0.07794 -0.25841 0.31802 -0.11146 53 23 H 1S -0.10665 0.16707 -0.25402 0.29622 -0.04449 54 24 H 1S 0.12225 0.00027 0.18219 -0.22870 0.11377 55 25 C 1S 0.06479 -0.06569 0.07022 -0.07711 -0.02115 56 1PX 0.25179 0.29733 -0.03970 -0.15360 -0.05089 57 1PY 0.17592 0.18109 -0.09381 -0.02922 -0.09894 58 1PZ 0.06417 -0.00768 0.00452 -0.00610 0.06091 59 26 H 1S -0.21464 -0.19534 0.00241 0.14975 0.09708 60 27 H 1S 0.25264 0.33854 -0.11875 -0.07324 -0.05428 61 28 C 1S -0.12336 -0.19348 0.01678 0.04252 -0.16176 62 1PX 0.17977 -0.14767 0.01744 0.05803 -0.00912 63 1PY -0.09759 0.06833 -0.01626 0.06733 0.16629 64 1PZ -0.15088 0.03119 0.06925 -0.08250 0.08999 65 29 H 1S 0.23195 0.05784 -0.04100 0.07990 0.12857 66 30 H 1S -0.18106 0.23242 0.00636 -0.06027 0.19579 56 57 58 59 60 V V V V V Eigenvalues -- 0.23153 0.23225 0.23869 0.23995 0.24059 1 1 C 1S 0.18168 -0.15245 0.05093 0.15389 -0.15584 2 1PX 0.03346 -0.05124 -0.05745 -0.11090 0.11028 3 1PY 0.00197 -0.04257 -0.03620 -0.03987 0.02514 4 1PZ 0.08741 -0.08495 0.03266 0.10549 -0.28382 5 2 C 1S -0.12352 0.14950 0.05033 0.15879 0.14690 6 1PX 0.06729 -0.05403 0.05967 0.11297 0.10450 7 1PY 0.00192 0.04447 -0.03663 -0.03771 -0.02042 8 1PZ -0.03611 0.08225 0.03483 0.11391 0.27658 9 3 C 1S -0.05512 -0.23060 -0.03763 0.01711 0.05765 10 1PX 0.08761 0.28228 -0.07017 0.02040 -0.06093 11 1PY -0.07354 0.02450 -0.05770 0.03968 -0.01158 12 1PZ 0.04641 0.01216 0.02894 -0.02542 -0.04393 13 4 C 1S 0.04938 0.22914 -0.04070 0.01764 -0.05744 14 1PX 0.09376 0.28360 0.06763 -0.01977 -0.06111 15 1PY 0.08290 -0.02267 -0.05645 0.04050 0.00931 16 1PZ -0.05571 -0.01723 0.02657 -0.02269 0.04679 17 5 H 1S -0.18741 0.16241 -0.08348 -0.22856 0.36833 18 6 H 1S 0.09643 -0.15783 -0.08510 -0.23824 -0.35394 19 7 C 1S -0.01953 -0.02652 -0.18215 -0.26155 -0.02028 20 1PX -0.25792 0.03712 -0.05716 -0.11760 -0.08321 21 1PY 0.02125 0.04417 0.08047 0.11928 0.03567 22 1PZ -0.14148 -0.00853 -0.03803 -0.12618 -0.07132 23 8 H 1S 0.24232 0.02645 0.20629 0.34809 0.12043 24 9 H 1S -0.20890 0.06898 0.09227 0.08758 -0.05133 25 10 C 1S 0.07249 -0.02440 0.14281 0.05464 0.03746 26 1PX 0.23927 -0.00459 -0.01372 0.05930 -0.02417 27 1PY -0.14377 0.02462 -0.03702 -0.08366 -0.03692 28 1PZ 0.05170 -0.02315 -0.05691 0.04220 -0.06025 29 11 H 1S -0.26797 0.02087 -0.11921 -0.10554 -0.03601 30 12 H 1S 0.15653 -0.00382 -0.12903 0.03052 -0.06620 31 13 C 1S 0.04295 -0.06729 -0.08469 0.06454 0.25287 32 1PX -0.01645 -0.04911 0.01048 0.00570 0.14978 33 1PY 0.05490 -0.08254 -0.05280 0.06833 0.02436 34 1PZ 0.02525 0.12185 0.01665 -0.02835 0.06570 35 14 H 1S -0.02026 0.17843 0.08752 -0.08490 -0.19427 36 15 H 1S -0.03266 -0.03211 0.03732 -0.01953 -0.26676 37 16 C 1S 0.00398 0.18070 0.34097 -0.20128 -0.03934 38 1PX -0.09213 -0.05114 -0.01313 -0.00426 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-0.05801 0.02309 -0.05560 0.03850 0.06055 59 26 H 1S -0.18296 0.00351 -0.12697 0.02734 0.06828 60 27 H 1S 0.28550 -0.02669 -0.11509 -0.10936 0.04172 61 28 C 1S 0.05842 0.02561 -0.18189 -0.26040 0.02586 62 1PX -0.26377 0.03824 0.05517 0.11831 -0.08796 63 1PY -0.06458 -0.04362 0.08113 0.11888 -0.03825 64 1PZ 0.12196 0.01188 -0.03550 -0.12230 0.07469 65 29 H 1S -0.28047 -0.02659 0.20439 0.34552 -0.12963 66 30 H 1S 0.16768 -0.06762 0.09420 0.08709 0.05108 61 62 63 64 65 V V V V V Eigenvalues -- 0.24242 0.24289 0.24556 0.24606 0.25213 1 1 C 1S -0.01257 0.09336 0.04454 0.13548 -0.06216 2 1PX -0.00502 -0.05939 -0.04179 -0.02612 -0.09515 3 1PY -0.02559 -0.01610 -0.01870 -0.01686 -0.07651 4 1PZ -0.01185 0.13542 0.04031 0.08653 0.11690 5 2 C 1S -0.00883 -0.09363 0.08727 -0.11517 0.06295 6 1PX 0.00600 -0.05910 0.04976 -0.01165 -0.09556 7 1PY -0.02634 0.01302 -0.02307 0.00890 0.07471 8 1PZ -0.01027 -0.13504 0.07052 -0.06952 -0.11595 9 3 C 1S -0.00953 -0.08219 -0.01055 0.02757 -0.20535 10 1PX -0.01605 0.08959 -0.00991 -0.07330 0.31522 11 1PY -0.03607 -0.03926 0.01245 -0.07367 0.12612 12 1PZ 0.02063 0.04309 -0.00798 0.04239 -0.03918 13 4 C 1S -0.01022 0.08107 -0.00517 -0.03009 0.20491 14 1PX 0.01744 0.09095 0.02775 -0.06881 0.31741 15 1PY -0.03980 0.03735 -0.01003 0.07362 -0.12427 16 1PZ 0.02045 -0.04297 0.00655 -0.04020 0.03337 17 5 H 1S 0.01752 -0.19546 -0.07197 -0.17198 -0.07537 18 6 H 1S 0.01348 0.19521 -0.12848 0.14084 0.07352 19 7 C 1S -0.06113 0.07947 -0.02218 0.11542 -0.12582 20 1PX 0.02512 0.05983 -0.02051 0.00682 0.06300 21 1PY 0.05530 -0.02937 0.03109 -0.09170 0.05270 22 1PZ -0.01294 0.01756 -0.13327 0.08226 0.08494 23 8 H 1S 0.05536 -0.10833 0.08746 -0.14636 0.03163 24 9 H 1S 0.05687 -0.03781 -0.03495 -0.08781 0.19568 25 10 C 1S -0.17837 -0.24842 -0.35452 0.22503 0.12000 26 1PX -0.09302 -0.06755 0.06727 -0.05705 -0.02319 27 1PY -0.02523 0.00942 0.04321 0.00657 -0.04459 28 1PZ 0.06182 0.09963 0.25645 -0.17841 -0.06211 29 11 H 1S 0.17531 0.22875 0.24565 -0.13449 -0.08791 30 12 H 1S 0.11524 0.19602 0.40730 -0.28233 -0.12072 31 13 C 1S 0.34188 0.27968 -0.15222 0.04751 0.08942 32 1PX 0.20075 0.14813 -0.12186 0.08560 0.00619 33 1PY -0.02346 -0.02275 -0.05491 -0.00004 0.07192 34 1PZ 0.02345 0.01110 -0.13428 0.09128 0.03419 35 14 H 1S -0.27808 -0.22555 0.08255 -0.00834 -0.06113 36 15 H 1S -0.32598 -0.25583 0.22426 -0.11967 -0.07328 37 16 C 1S 0.08612 0.05053 0.06377 0.13960 -0.27666 38 1PX -0.06731 -0.07524 0.05934 -0.04778 -0.02378 39 1PY 0.08109 0.06582 0.02621 0.05047 -0.08349 40 1PZ -0.01105 -0.03214 0.04819 -0.04198 -0.02890 41 17 H 1S -0.05977 -0.01850 -0.09673 -0.07038 0.22066 42 18 H 1S -0.10050 -0.09272 -0.01299 -0.13852 0.17684 43 19 C 1S 0.08899 -0.03784 0.10322 -0.11432 0.27907 44 1PX 0.07005 -0.07278 -0.04146 -0.06097 -0.02587 45 1PY 0.08541 -0.06038 0.03946 -0.04235 0.08399 46 1PZ -0.00843 0.03098 0.03307 0.05201 0.03381 47 20 H 1S -0.06036 0.00642 -0.11310 0.03865 -0.22410 48 21 H 1S -0.10427 0.08232 -0.05600 0.12746 -0.17800 49 22 C 1S 0.35945 -0.27193 -0.12580 -0.08166 -0.08914 50 1PX -0.21228 0.14308 0.09078 0.11623 0.00837 51 1PY -0.02697 0.02185 -0.04908 -0.01216 -0.07111 52 1PZ 0.02190 -0.00910 -0.09851 -0.12449 -0.03638 53 23 H 1S -0.29223 0.21909 0.07263 0.02517 0.06057 54 24 H 1S -0.34413 0.24904 0.17258 0.17247 0.07400 55 25 C 1S -0.17922 0.23432 -0.27392 -0.32770 -0.12120 56 1PX 0.09689 -0.06209 -0.05104 -0.08005 -0.02516 57 1PY -0.02527 -0.00713 0.03933 -0.00028 0.04345 58 1PZ 0.06035 -0.09481 0.19178 0.24928 0.06250 59 26 H 1S 0.11191 -0.18480 0.30645 0.39885 0.12132 60 27 H 1S 0.17837 -0.21586 0.19725 0.20665 0.08898 61 28 C 1S -0.05586 -0.07749 0.01661 -0.11908 0.12708 62 1PX -0.02613 0.05786 0.01794 0.01426 0.06415 63 1PY 0.05254 0.03033 0.00152 0.10053 -0.05177 64 1PZ -0.01066 -0.01804 -0.10069 -0.11846 -0.08440 65 29 H 1S 0.04988 0.10644 0.03554 0.16902 -0.03242 66 30 H 1S 0.05294 0.03711 -0.06145 0.07503 -0.19621 66 V Eigenvalues -- 0.25552 1 1 C 1S -0.07532 2 1PX -0.04674 3 1PY -0.11774 4 1PZ -0.08468 5 2 C 1S 0.07576 6 1PX -0.04819 7 1PY 0.11826 8 1PZ 0.08467 9 3 C 1S -0.10540 10 1PX 0.15302 11 1PY 0.08661 12 1PZ -0.06048 13 4 C 1S 0.10536 14 1PX 0.15433 15 1PY -0.08547 16 1PZ 0.05724 17 5 H 1S 0.08092 18 6 H 1S -0.08205 19 7 C 1S 0.33264 20 1PX -0.06675 21 1PY -0.19651 22 1PZ -0.05342 23 8 H 1S -0.21286 24 9 H 1S -0.39908 25 10 C 1S -0.02646 26 1PX 0.06027 27 1PY 0.05935 28 1PZ -0.01603 29 11 H 1S 0.00751 30 12 H 1S 0.02954 31 13 C 1S -0.04518 32 1PX -0.05244 33 1PY 0.02519 34 1PZ 0.02181 35 14 H 1S 0.04682 36 15 H 1S 0.04126 37 16 C 1S -0.13691 38 1PX 0.01637 39 1PY -0.04186 40 1PZ -0.00397 41 17 H 1S 0.09367 42 18 H 1S 0.09449 43 19 C 1S 0.13670 44 1PX 0.01515 45 1PY 0.04231 46 1PZ 0.00612 47 20 H 1S -0.09400 48 21 H 1S -0.09421 49 22 C 1S 0.04521 50 1PX -0.05125 51 1PY -0.02534 52 1PZ -0.02386 53 23 H 1S -0.04710 54 24 H 1S -0.04088 55 25 C 1S 0.02630 56 1PX 0.05992 57 1PY -0.05918 58 1PZ 0.01680 59 26 H 1S -0.02869 60 27 H 1S -0.00808 61 28 C 1S -0.33279 62 1PX -0.06781 63 1PY 0.19635 64 1PZ 0.05379 65 29 H 1S 0.21346 66 30 H 1S 0.39926 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10295 2 1PX -0.01322 0.97466 3 1PY -0.01958 -0.01847 0.98543 4 1PZ 0.04790 -0.03308 -0.00994 1.05203 5 2 C 1S 0.17392 0.41819 -0.09706 0.00032 1.10284 6 1PX -0.41674 -0.72680 0.14204 -0.00284 0.01316 7 1PY -0.10242 -0.15258 0.05496 0.02627 -0.01877 8 1PZ 0.00105 0.00338 0.02720 0.05839 0.04775 9 3 C 1S -0.02345 -0.00300 -0.01575 0.00804 0.19673 10 1PX -0.00293 -0.01725 -0.00155 -0.00097 0.10499 11 1PY -0.00985 -0.00964 -0.03024 -0.00244 -0.36966 12 1PZ -0.01353 0.01284 -0.00904 -0.01508 0.15034 13 4 C 1S 0.19666 -0.05254 0.43403 -0.15548 -0.02366 14 1PX -0.09976 0.05937 -0.16829 0.06113 0.00265 15 1PY -0.37059 0.04757 -0.60558 0.26686 -0.00946 16 1PZ 0.15075 -0.00123 0.29867 0.01847 -0.01336 17 5 H 1S 0.53829 -0.30483 -0.05889 0.76282 -0.01073 18 6 H 1S -0.01067 -0.02013 0.01888 0.00285 0.53762 19 7 C 1S -0.00619 -0.01868 0.01075 0.00503 0.21707 20 1PX 0.01913 0.03719 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.239967 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878262 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.868533 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256651 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859325 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860253 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.256506 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859279 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860694 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.239948 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.878228 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868766 25 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.244327 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.865320 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879950 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.266012 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.873393 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865561 Mulliken charges: 1 1 C -0.115065 2 C -0.115058 3 C -0.052122 4 C -0.053201 5 H 0.125673 6 H 0.125860 7 C -0.266328 8 H 0.126612 9 H 0.134502 10 C -0.244250 11 H 0.120150 12 H 0.134203 13 C -0.239967 14 H 0.121738 15 H 0.131467 16 C -0.256651 17 H 0.140675 18 H 0.139747 19 C -0.256506 20 H 0.140721 21 H 0.139306 22 C -0.239948 23 H 0.121772 24 H 0.131234 25 C -0.244327 26 H 0.134680 27 H 0.120050 28 C -0.266012 29 H 0.126607 30 H 0.134439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010608 2 C 0.010802 3 C -0.052122 4 C -0.053201 7 C -0.005214 10 C 0.010103 13 C 0.013238 16 C 0.023770 19 C 0.023522 22 C 0.013058 25 C 0.010403 28 C -0.004967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0044 Y= -0.1319 Z= -0.5801 Tot= 0.5950 N-N= 4.207296880231D+02 E-N=-7.575367477127D+02 KE=-4.372150681040D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117274 -1.183131 2 O -1.052993 -1.123242 3 O -1.003941 -1.062830 4 O -0.967319 -1.037652 5 O -0.929728 -0.999392 6 O -0.857380 -0.921385 7 O -0.818537 -0.875663 8 O -0.805932 -0.860138 9 O -0.741466 -0.805571 10 O -0.694610 -0.755642 11 O -0.670753 -0.741964 12 O -0.616751 -0.662548 13 O -0.600471 -0.629002 14 O -0.586867 -0.638929 15 O -0.564319 -0.616938 16 O -0.560695 -0.594444 17 O -0.523921 -0.568479 18 O -0.513362 -0.556828 19 O -0.506617 -0.554267 20 O -0.501533 -0.534995 21 O -0.468073 -0.515165 22 O -0.467818 -0.513587 23 O -0.461450 -0.510739 24 O -0.451587 -0.480228 25 O -0.441030 -0.477561 26 O -0.431769 -0.483385 27 O -0.431425 -0.493843 28 O -0.417953 -0.475111 29 O -0.402076 -0.466312 30 O -0.401097 -0.457054 31 O -0.388929 -0.441088 32 O -0.371810 -0.418883 33 O -0.320197 -0.404758 34 V 0.059214 -0.305588 35 V 0.135092 -0.247172 36 V 0.136261 -0.244869 37 V 0.150338 -0.220729 38 V 0.157155 -0.223422 39 V 0.160799 -0.209867 40 V 0.162308 -0.228221 41 V 0.164537 -0.233498 42 V 0.168673 -0.223669 43 V 0.178580 -0.220564 44 V 0.179473 -0.231525 45 V 0.184048 -0.245707 46 V 0.197550 -0.238053 47 V 0.199532 -0.249247 48 V 0.205758 -0.271684 49 V 0.211500 -0.257059 50 V 0.212622 -0.262359 51 V 0.216575 -0.259857 52 V 0.224151 -0.263285 53 V 0.225714 -0.251074 54 V 0.226735 -0.250206 55 V 0.231294 -0.271151 56 V 0.231531 -0.251665 57 V 0.232253 -0.250825 58 V 0.238693 -0.280893 59 V 0.239949 -0.273303 60 V 0.240587 -0.265526 61 V 0.242416 -0.270141 62 V 0.242885 -0.272133 63 V 0.245558 -0.266097 64 V 0.246056 -0.264127 65 V 0.252131 -0.232302 66 V 0.255517 -0.254683 Total kinetic energy from orbitals=-4.372150681040D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005502 0.000019575 0.000028102 2 6 -0.000001998 -0.000006339 0.000030816 3 6 -0.000022375 0.000014170 -0.000003931 4 6 -0.000024166 0.000021884 0.000071066 5 1 -0.000001463 0.000007454 0.000005051 6 1 -0.000000231 -0.000003664 0.000006617 7 6 0.000025111 0.000029419 0.000075690 8 1 0.000009540 0.000003119 0.000014656 9 1 -0.000000037 0.000014589 0.000003476 10 6 -0.000012032 0.000064849 -0.000000742 11 1 0.000001085 0.000007244 0.000000796 12 1 -0.000006401 0.000009205 -0.000007572 13 6 -0.000042041 -0.000003401 -0.000073002 14 1 -0.000003729 -0.000002062 -0.000012195 15 1 0.000002300 -0.000004383 0.000001138 16 6 -0.000048727 0.000004017 -0.000109637 17 1 0.000000010 -0.000015569 -0.000002288 18 1 -0.000011951 -0.000003339 -0.000024115 19 6 -0.000031330 0.000021905 0.000145087 20 1 -0.000023194 -0.000004729 0.000051933 21 1 0.000005025 -0.000041815 -0.000003028 22 6 0.000016332 -0.000009184 -0.000056394 23 1 0.000000923 -0.000006945 -0.000015261 24 1 -0.000021536 0.000015787 0.000005519 25 6 0.000120659 -0.000087332 -0.000056363 26 1 0.000032422 -0.000023811 -0.000014171 27 1 -0.000000608 0.000004311 -0.000029433 28 6 0.000034526 -0.000026962 -0.000026810 29 1 -0.000006959 0.000002215 -0.000003886 30 1 0.000005343 -0.000000207 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145087 RMS 0.000034501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189718 RMS 0.000047675 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00366 0.00407 0.00501 0.00506 0.00729 Eigenvalues --- 0.01236 0.01486 0.02220 0.02305 0.02497 Eigenvalues --- 0.02578 0.02839 0.03228 0.03817 0.03839 Eigenvalues --- 0.04164 0.04173 0.04678 0.04702 0.04797 Eigenvalues --- 0.04847 0.05074 0.05230 0.05430 0.05569 Eigenvalues --- 0.05897 0.05972 0.06989 0.07068 0.07288 Eigenvalues --- 0.07446 0.08136 0.08140 0.08222 0.08232 Eigenvalues --- 0.08355 0.08371 0.08440 0.08906 0.08936 Eigenvalues --- 0.08958 0.09147 0.10891 0.11825 0.12183 Eigenvalues --- 0.12191 0.12982 0.17909 0.18715 0.18972 Eigenvalues --- 0.20798 0.21707 0.23774 0.24560 0.25673 Eigenvalues --- 0.27131 0.27167 0.27280 0.27484 0.27758 Eigenvalues --- 0.28494 0.29330 0.29389 0.32493 0.32501 Eigenvalues --- 0.32733 0.32756 0.32794 0.32805 0.32820 Eigenvalues --- 0.32830 0.32986 0.32991 0.33099 0.33110 Eigenvalues --- 0.33136 0.33141 0.33214 0.33220 0.33325 Eigenvalues --- 0.33387 0.34327 0.34346 0.49999 RFO step: Lambda=-2.74125655D-05 EMin= 3.66140733D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01085514 RMS(Int)= 0.00003562 Iteration 2 RMS(Cart)= 0.00005311 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99095 0.00006 0.00000 0.00011 0.00011 2.99106 R2 2.90430 0.00006 0.00000 0.00022 0.00022 2.90452 R3 2.08378 -0.00001 0.00000 -0.00002 -0.00002 2.08376 R4 2.88412 0.00003 0.00000 0.00012 0.00011 2.88424 R5 2.90404 -0.00003 0.00000 -0.00034 -0.00035 2.90369 R6 2.08484 -0.00001 0.00000 -0.00002 -0.00002 2.08483 R7 2.88277 0.00004 0.00000 0.00009 0.00008 2.88285 R8 2.53913 0.00007 0.00000 0.00017 0.00018 2.53931 R9 2.78194 0.00002 0.00000 -0.00008 -0.00008 2.78186 R10 2.78188 0.00005 0.00000 0.00010 0.00010 2.78197 R11 2.08877 -0.00001 0.00000 -0.00004 -0.00004 2.08873 R12 2.09951 -0.00001 0.00000 -0.00002 -0.00002 2.09949 R13 2.91557 0.00003 0.00000 0.00025 0.00025 2.91582 R14 2.08814 0.00000 0.00000 -0.00001 -0.00001 2.08813 R15 2.09351 -0.00001 0.00000 -0.00002 -0.00002 2.09349 R16 2.90916 -0.00003 0.00000 0.00007 0.00007 2.90923 R17 2.08677 -0.00001 0.00000 -0.00002 -0.00002 2.08676 R18 2.09077 0.00000 0.00000 0.00000 0.00000 2.09076 R19 2.92148 -0.00005 0.00000 -0.00014 -0.00014 2.92134 R20 2.09395 -0.00001 0.00000 -0.00002 -0.00002 2.09393 R21 2.09524 -0.00002 0.00000 -0.00007 -0.00007 2.09517 R22 2.09415 -0.00005 0.00000 -0.00016 -0.00016 2.09399 R23 2.09482 -0.00003 0.00000 -0.00010 -0.00010 2.09472 R24 2.92224 0.00002 0.00000 0.00011 0.00011 2.92235 R25 2.08667 -0.00001 0.00000 -0.00004 -0.00004 2.08664 R26 2.09068 -0.00002 0.00000 -0.00007 -0.00007 2.09061 R27 2.90939 -0.00006 0.00000 -0.00020 -0.00020 2.90919 R28 2.09368 -0.00004 0.00000 -0.00012 -0.00012 2.09356 R29 2.08804 -0.00002 0.00000 -0.00005 -0.00005 2.08799 R30 2.91581 -0.00007 0.00000 -0.00016 -0.00016 2.91565 R31 2.08860 0.00000 0.00000 -0.00001 -0.00001 2.08858 R32 2.09936 0.00000 0.00000 -0.00001 -0.00001 2.09935 A1 1.49291 -0.00005 0.00000 -0.00017 -0.00019 1.49272 A2 1.95135 0.00001 0.00000 -0.00059 -0.00059 1.95076 A3 2.10675 0.00011 0.00000 0.00069 0.00069 2.10745 A4 1.99000 0.00004 0.00000 -0.00027 -0.00026 1.98974 A5 1.95367 0.00006 0.00000 0.00178 0.00178 1.95546 A6 1.93307 -0.00013 0.00000 -0.00109 -0.00109 1.93198 A7 1.49292 0.00006 0.00000 0.00026 0.00024 1.49316 A8 1.94833 -0.00010 0.00000 -0.00065 -0.00065 1.94767 A9 2.11008 0.00007 0.00000 0.00153 0.00154 2.11162 A10 1.98530 -0.00003 0.00000 0.00019 0.00020 1.98550 A11 1.96047 -0.00004 0.00000 -0.00151 -0.00151 1.95896 A12 1.93101 0.00004 0.00000 0.00012 0.00012 1.93113 A13 1.64875 -0.00003 0.00000 -0.00001 -0.00003 1.64872 A14 2.15528 -0.00004 0.00000 -0.00113 -0.00113 2.15414 A15 2.46116 0.00009 0.00000 0.00093 0.00096 2.46213 A16 1.64855 0.00003 0.00000 0.00007 0.00004 1.64859 A17 2.15413 -0.00010 0.00000 0.00027 0.00026 2.15439 A18 2.46199 0.00008 0.00000 0.00065 0.00068 2.46267 A19 1.91389 0.00002 0.00000 -0.00028 -0.00027 1.91361 A20 1.92033 -0.00003 0.00000 0.00058 0.00059 1.92092 A21 1.95421 0.00002 0.00000 -0.00055 -0.00057 1.95365 A22 1.84994 0.00000 0.00000 0.00012 0.00012 1.85005 A23 1.91540 -0.00006 0.00000 -0.00060 -0.00059 1.91481 A24 1.90718 0.00004 0.00000 0.00076 0.00076 1.90794 A25 1.90989 0.00000 0.00000 0.00015 0.00015 1.91003 A26 1.90360 0.00002 0.00000 0.00009 0.00009 1.90370 A27 1.97566 -0.00003 0.00000 -0.00027 -0.00027 1.97538 A28 1.85582 0.00000 0.00000 0.00006 0.00006 1.85588 A29 1.91379 -0.00001 0.00000 0.00019 0.00019 1.91399 A30 1.90119 0.00001 0.00000 -0.00020 -0.00020 1.90099 A31 1.91770 0.00001 0.00000 0.00014 0.00015 1.91784 A32 1.90929 0.00002 0.00000 0.00031 0.00031 1.90960 A33 1.95117 -0.00005 0.00000 -0.00100 -0.00100 1.95017 A34 1.85799 -0.00001 0.00000 0.00015 0.00015 1.85814 A35 1.91534 0.00001 0.00000 0.00012 0.00012 1.91546 A36 1.90999 0.00002 0.00000 0.00033 0.00033 1.91033 A37 1.89074 0.00006 0.00000 -0.00091 -0.00092 1.88982 A38 1.94252 -0.00004 0.00000 -0.00001 0.00000 1.94252 A39 1.92806 0.00000 0.00000 0.00040 0.00040 1.92845 A40 1.92512 -0.00002 0.00000 0.00026 0.00026 1.92538 A41 1.92751 -0.00001 0.00000 0.00014 0.00015 1.92765 A42 1.85022 0.00001 0.00000 0.00016 0.00016 1.85038 A43 1.94126 -0.00002 0.00000 -0.00088 -0.00088 1.94038 A44 1.92994 -0.00001 0.00000 0.00053 0.00053 1.93047 A45 1.88939 0.00006 0.00000 0.00098 0.00097 1.89036 A46 1.85045 0.00001 0.00000 -0.00015 -0.00015 1.85030 A47 1.92491 -0.00010 0.00000 -0.00169 -0.00169 1.92322 A48 1.92827 0.00006 0.00000 0.00118 0.00118 1.92946 A49 1.91544 0.00001 0.00000 -0.00006 -0.00006 1.91538 A50 1.91028 -0.00005 0.00000 -0.00049 -0.00049 1.90979 A51 1.95079 0.00004 0.00000 0.00101 0.00101 1.95180 A52 1.85803 0.00001 0.00000 -0.00020 -0.00020 1.85783 A53 1.91784 -0.00002 0.00000 -0.00016 -0.00016 1.91768 A54 1.90913 0.00000 0.00000 -0.00017 -0.00017 1.90897 A55 1.90159 -0.00001 0.00000 -0.00020 -0.00020 1.90138 A56 1.91438 0.00002 0.00000 -0.00010 -0.00010 1.91427 A57 1.97399 -0.00001 0.00000 0.00061 0.00062 1.97460 A58 1.85598 0.00000 0.00000 -0.00008 -0.00008 1.85589 A59 1.90382 -0.00001 0.00000 -0.00013 -0.00013 1.90369 A60 1.91031 0.00001 0.00000 -0.00014 -0.00014 1.91018 A61 1.95346 0.00004 0.00000 0.00098 0.00097 1.95443 A62 1.91411 -0.00004 0.00000 -0.00062 -0.00062 1.91349 A63 1.92036 0.00001 0.00000 0.00016 0.00017 1.92052 A64 1.91532 -0.00002 0.00000 -0.00048 -0.00047 1.91484 A65 1.90731 0.00000 0.00000 0.00008 0.00008 1.90739 A66 1.85047 0.00001 0.00000 -0.00020 -0.00020 1.85028 D1 -0.00713 0.00006 0.00000 0.00819 0.00819 0.00106 D2 1.97913 0.00004 0.00000 0.00845 0.00845 1.98758 D3 -1.98657 0.00007 0.00000 0.00955 0.00955 -1.97701 D4 -1.99875 0.00004 0.00000 0.00861 0.00861 -1.99014 D5 -0.01248 0.00002 0.00000 0.00886 0.00886 -0.00362 D6 2.30500 0.00004 0.00000 0.00996 0.00997 2.31497 D7 1.96374 0.00011 0.00000 0.01030 0.01029 1.97403 D8 -2.33318 0.00010 0.00000 0.01055 0.01054 -2.32264 D9 -0.01570 0.00012 0.00000 0.01165 0.01165 -0.00405 D10 0.00816 -0.00007 0.00000 -0.00937 -0.00937 -0.00121 D11 2.98328 -0.00002 0.00000 -0.00492 -0.00492 2.97836 D12 1.96131 -0.00008 0.00000 -0.01013 -0.01013 1.95117 D13 -1.34676 -0.00003 0.00000 -0.00567 -0.00567 -1.35243 D14 -2.11039 -0.00018 0.00000 -0.01032 -0.01032 -2.12071 D15 0.86473 -0.00012 0.00000 -0.00587 -0.00587 0.85887 D16 -1.97859 -0.00005 0.00000 -0.00320 -0.00319 -1.98177 D17 2.17459 -0.00002 0.00000 -0.00282 -0.00281 2.17178 D18 0.14560 -0.00001 0.00000 -0.00232 -0.00231 0.14329 D19 -0.26566 -0.00003 0.00000 -0.00191 -0.00191 -0.26757 D20 -2.39566 0.00000 0.00000 -0.00153 -0.00154 -2.39720 D21 1.85853 0.00001 0.00000 -0.00103 -0.00103 1.85750 D22 1.97631 -0.00003 0.00000 -0.00173 -0.00172 1.97459 D23 -0.15369 0.00000 0.00000 -0.00135 -0.00135 -0.15504 D24 -2.18268 0.00001 0.00000 -0.00084 -0.00084 -2.18353 D25 0.00816 -0.00007 0.00000 -0.00937 -0.00937 -0.00121 D26 -2.96913 -0.00013 0.00000 -0.00862 -0.00863 -2.97775 D27 -1.94124 0.00001 0.00000 -0.00879 -0.00878 -1.95002 D28 1.36466 -0.00004 0.00000 -0.00804 -0.00804 1.35663 D29 2.13140 0.00002 0.00000 -0.00783 -0.00783 2.12358 D30 -0.84588 -0.00004 0.00000 -0.00708 -0.00708 -0.85296 D31 -2.15542 0.00006 0.00000 0.00661 0.00660 -2.14882 D32 -0.12723 0.00007 0.00000 0.00694 0.00693 -0.12030 D33 1.99730 0.00011 0.00000 0.00793 0.00792 2.00522 D34 2.40868 -0.00001 0.00000 0.00652 0.00652 2.41520 D35 -1.84632 -0.00001 0.00000 0.00684 0.00685 -1.83947 D36 0.27821 0.00003 0.00000 0.00784 0.00784 0.28605 D37 0.16924 0.00003 0.00000 0.00737 0.00737 0.17661 D38 2.19744 0.00003 0.00000 0.00769 0.00769 2.20513 D39 -1.96122 0.00008 0.00000 0.00869 0.00869 -1.95254 D40 -0.00840 0.00007 0.00000 0.00965 0.00965 0.00125 D41 -2.92813 0.00004 0.00000 0.00381 0.00382 -2.92431 D42 2.91462 0.00012 0.00000 0.00823 0.00822 2.92284 D43 -0.00511 0.00008 0.00000 0.00239 0.00239 -0.00272 D44 0.35256 0.00002 0.00000 0.00090 0.00090 0.35345 D45 -1.76680 0.00003 0.00000 0.00118 0.00118 -1.76562 D46 2.46591 0.00004 0.00000 0.00074 0.00073 2.46664 D47 -2.52683 -0.00004 0.00000 0.00242 0.00242 -2.52441 D48 1.63699 -0.00003 0.00000 0.00270 0.00270 1.63970 D49 -0.41348 -0.00001 0.00000 0.00226 0.00226 -0.41122 D50 1.72765 0.00003 0.00000 0.00633 0.00633 1.73398 D51 -2.50437 0.00002 0.00000 0.00593 0.00593 -2.49844 D52 -0.38977 0.00013 0.00000 0.00833 0.00833 -0.38144 D53 -1.67993 0.00009 0.00000 0.01333 0.01333 -1.66659 D54 0.37124 0.00009 0.00000 0.01293 0.01293 0.38417 D55 2.48584 0.00019 0.00000 0.01533 0.01534 2.50117 D56 2.75940 0.00000 0.00000 -0.00423 -0.00423 2.75517 D57 -1.50030 0.00001 0.00000 -0.00402 -0.00402 -1.50432 D58 0.61919 0.00002 0.00000 -0.00439 -0.00439 0.61480 D59 0.62979 0.00000 0.00000 -0.00309 -0.00309 0.62671 D60 2.65328 0.00001 0.00000 -0.00288 -0.00288 2.65040 D61 -1.51041 0.00003 0.00000 -0.00325 -0.00325 -1.51367 D62 -1.39174 0.00001 0.00000 -0.00333 -0.00333 -1.39507 D63 0.63175 0.00002 0.00000 -0.00312 -0.00313 0.62863 D64 2.75124 0.00003 0.00000 -0.00349 -0.00349 2.74775 D65 3.01183 -0.00001 0.00000 -0.00136 -0.00136 3.01047 D66 0.97808 -0.00002 0.00000 -0.00181 -0.00180 0.97627 D67 -1.14035 -0.00003 0.00000 -0.00178 -0.00178 -1.14213 D68 0.87379 0.00001 0.00000 -0.00150 -0.00150 0.87230 D69 -1.15996 0.00000 0.00000 -0.00194 -0.00194 -1.16190 D70 3.00480 -0.00001 0.00000 -0.00192 -0.00192 3.00288 D71 -1.15051 0.00001 0.00000 -0.00156 -0.00156 -1.15207 D72 3.09892 0.00000 0.00000 -0.00201 -0.00201 3.09691 D73 0.98050 -0.00001 0.00000 -0.00198 -0.00198 0.97852 D74 0.60685 0.00003 0.00000 0.00313 0.00313 0.60998 D75 2.73690 0.00001 0.00000 0.00269 0.00269 2.73959 D76 -1.50684 0.00000 0.00000 0.00313 0.00313 -1.50371 D77 2.73922 0.00002 0.00000 0.00272 0.00272 2.74193 D78 -1.41392 0.00000 0.00000 0.00229 0.00229 -1.41164 D79 0.62552 -0.00001 0.00000 0.00272 0.00272 0.62825 D80 -1.51116 0.00002 0.00000 0.00316 0.00316 -1.50800 D81 0.61889 0.00000 0.00000 0.00273 0.00273 0.62162 D82 2.65833 -0.00001 0.00000 0.00317 0.00317 2.66150 D83 -2.71381 -0.00005 0.00000 -0.00463 -0.00463 -2.71844 D84 1.53630 -0.00004 0.00000 -0.00407 -0.00407 1.53223 D85 -0.58146 -0.00004 0.00000 -0.00419 -0.00419 -0.58565 D86 1.44188 -0.00001 0.00000 -0.00313 -0.00313 1.43876 D87 -0.59119 0.00001 0.00000 -0.00257 -0.00257 -0.59376 D88 -2.70896 0.00000 0.00000 -0.00269 -0.00269 -2.71164 D89 -0.59818 0.00001 0.00000 -0.00263 -0.00263 -0.60081 D90 -2.63125 0.00002 0.00000 -0.00207 -0.00207 -2.63332 D91 1.53417 0.00002 0.00000 -0.00219 -0.00219 1.53198 D92 -0.97868 -0.00003 0.00000 -0.00268 -0.00268 -0.98137 D93 -3.00372 -0.00003 0.00000 -0.00241 -0.00241 -3.00614 D94 1.14161 -0.00005 0.00000 -0.00259 -0.00259 1.13903 D95 1.15229 0.00000 0.00000 -0.00218 -0.00218 1.15011 D96 -0.87275 0.00000 0.00000 -0.00191 -0.00191 -0.87466 D97 -3.01060 -0.00002 0.00000 -0.00209 -0.00209 -3.01269 D98 -3.09711 0.00000 0.00000 -0.00262 -0.00261 -3.09972 D99 1.16104 0.00000 0.00000 -0.00235 -0.00234 1.15869 D100 -0.97681 -0.00002 0.00000 -0.00252 -0.00252 -0.97933 D101 -0.63951 0.00007 0.00000 0.00525 0.00525 -0.63426 D102 1.48980 0.00002 0.00000 0.00479 0.00479 1.49459 D103 -2.77118 0.00002 0.00000 0.00433 0.00434 -2.76684 D104 1.47952 0.00004 0.00000 0.00531 0.00531 1.48483 D105 -2.67435 0.00000 0.00000 0.00485 0.00485 -2.66950 D106 -0.65215 -0.00001 0.00000 0.00439 0.00440 -0.64775 D107 -2.77962 0.00004 0.00000 0.00506 0.00506 -2.77457 D108 -0.65031 0.00000 0.00000 0.00460 0.00460 -0.64571 D109 1.37189 -0.00001 0.00000 0.00414 0.00414 1.37604 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.040909 0.001800 NO RMS Displacement 0.010852 0.001200 NO Predicted change in Energy=-1.374197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726189 -0.890567 -0.859976 2 6 0 -0.845434 -0.709567 -0.909934 3 6 0 -0.563069 0.775746 -0.635779 4 6 0 0.771144 0.622177 -0.591698 5 1 0 1.135388 -1.184537 -1.840809 6 1 0 -1.245016 -0.907192 -1.919103 7 6 0 -1.742087 -1.333039 0.155224 8 1 0 -2.486549 -1.993374 -0.325857 9 1 0 -1.141564 -1.985264 0.824776 10 6 0 -2.464583 -0.262349 0.999278 11 1 0 -3.366090 -0.704455 1.460609 12 1 0 -1.805704 0.045040 1.835147 13 6 0 -2.856910 0.985814 0.187965 14 1 0 -3.484196 1.652996 0.805038 15 1 0 -3.477623 0.682526 -0.676222 16 6 0 -1.614240 1.755303 -0.315504 17 1 0 -1.874574 2.369950 -1.199944 18 1 0 -1.259549 2.466448 0.457617 19 6 0 1.994713 1.340349 -0.198814 20 1 0 2.458030 1.847234 -1.068454 21 1 0 1.760063 2.140101 0.531977 22 6 0 2.982317 0.319274 0.412349 23 1 0 3.683997 0.838016 1.088964 24 1 0 3.595775 -0.126643 -0.393090 25 6 0 2.249945 -0.799386 1.175387 26 1 0 1.604736 -0.342494 1.951480 27 1 0 2.984627 -1.426565 1.711787 28 6 0 1.384275 -1.690797 0.260766 29 1 0 2.006132 -2.495036 -0.172856 30 1 0 0.608209 -2.199195 0.871843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582800 0.000000 3 C 2.118738 1.536569 0.000000 4 C 1.537006 2.118523 1.343746 0.000000 5 H 1.102676 2.239594 2.859994 2.226470 0.000000 6 H 2.237783 1.103242 2.223568 2.857600 2.397785 7 C 2.705328 1.525538 2.542192 3.270641 3.505148 8 H 3.438482 2.163924 3.385831 4.186209 4.008457 9 H 2.743220 2.173550 3.176642 3.530383 3.595973 10 C 3.745999 2.542978 2.714186 3.712617 4.677212 11 H 4.708131 3.460232 3.800363 4.805062 5.602958 12 H 3.814385 3.004500 2.860690 3.586476 4.865648 13 C 4.178227 2.850567 2.446301 3.728657 4.976423 14 H 5.193199 3.935212 3.373203 4.595800 6.032632 15 H 4.492262 2.986798 2.916324 4.250036 5.110974 16 C 3.574169 2.649527 1.472097 2.655243 4.304610 17 H 4.184557 3.259856 2.140050 3.228699 4.701591 18 H 4.116887 3.482637 2.130510 2.937025 4.934387 19 C 2.650145 3.574112 2.655553 1.472157 3.132033 20 H 3.246273 4.180339 3.234553 2.138608 3.396697 21 H 3.491615 4.121690 2.936335 2.131830 4.132015 22 C 2.858782 4.178351 3.725144 2.447272 3.278614 23 H 3.941446 5.187133 4.584342 3.369855 4.378321 24 H 3.006008 4.509020 4.262533 2.928944 3.044426 25 C 2.544179 3.733363 3.697893 2.707449 3.238520 26 H 2.996084 3.784940 3.555805 2.844859 3.912899 27 H 3.464361 4.696474 4.790343 3.795114 4.012380 28 C 1.526273 2.702767 3.267992 2.540172 2.175973 29 H 2.164419 3.444214 4.184867 3.379000 2.292961 30 H 2.173850 2.739854 3.534839 3.182553 2.943795 6 7 8 9 10 6 H 0.000000 7 C 2.175145 0.000000 8 H 2.293388 1.105308 0.000000 9 H 2.949884 1.111002 1.770030 0.000000 10 C 3.228021 1.542986 2.180118 2.179281 0.000000 11 H 3.995311 2.176358 2.371996 2.644479 1.104988 12 H 3.913504 2.173773 3.047724 2.363063 1.107829 13 C 3.259051 2.573127 3.045774 3.489304 1.539500 14 H 4.357687 3.517613 3.945913 4.327267 2.178505 15 H 3.009401 2.786735 2.874965 3.850619 2.174015 16 C 3.129975 3.126626 3.848846 3.938973 2.553949 17 H 3.413678 3.945397 4.491897 4.858465 3.480472 18 H 4.126798 3.841925 4.691415 4.468385 3.031804 19 C 4.301939 4.608255 5.586730 4.684407 4.887676 20 H 4.692869 5.408558 6.304807 5.588331 5.740903 21 H 4.931966 4.946686 5.987922 5.052110 4.882394 22 C 4.980986 5.011610 5.983459 4.742087 5.509218 23 H 6.032362 5.918423 6.934993 5.597030 6.246910 24 H 5.135292 5.499891 6.362694 5.232595 6.219730 25 C 4.669287 4.154736 5.110158 3.609927 4.748283 26 H 4.839565 3.925422 4.964906 3.392687 4.180008 27 H 5.598480 4.977294 5.865751 4.257274 5.617557 28 C 3.504145 3.148534 3.926698 2.604742 4.171279 29 H 4.017535 3.937895 4.523191 3.341127 5.132843 30 H 3.590695 2.605313 3.324812 1.763430 3.634509 11 12 13 14 15 11 H 0.000000 12 H 1.771108 0.000000 13 C 2.176211 2.168709 0.000000 14 H 2.449754 2.542436 1.104264 0.000000 15 H 2.549942 3.083614 1.106384 1.770871 0.000000 16 C 3.503422 2.754443 1.545906 2.182388 2.180175 17 H 4.330719 3.823836 2.192512 2.669243 2.385676 18 H 3.936767 2.838854 2.194665 2.394046 3.063955 19 C 5.972697 4.500888 4.879912 5.578880 5.532369 20 H 6.843073 5.464269 5.528944 6.233598 6.061548 21 H 5.935596 4.336154 4.771495 5.273906 5.569347 22 C 6.515300 5.002470 5.881428 6.614288 6.561079 23 H 7.226414 5.596644 6.604325 7.219958 7.377592 24 H 7.227560 5.845553 6.573608 7.397878 7.125157 25 C 5.624074 4.194834 5.499264 6.247536 6.199157 26 H 5.008102 3.434359 4.978019 5.585117 5.812560 27 H 6.396572 5.012795 6.501166 7.221603 7.204965 28 C 4.997845 3.958254 5.015695 5.931204 5.490779 29 H 5.893654 5.001416 5.991301 6.950262 6.357817 30 H 4.286717 3.433878 4.755945 5.620641 5.234008 16 17 18 19 20 16 C 0.000000 17 H 1.108061 0.000000 18 H 1.108715 1.770615 0.000000 19 C 3.634603 4.127193 3.505599 0.000000 20 H 4.142314 4.366003 4.066044 1.108092 0.000000 21 H 3.500316 4.032737 3.038106 1.108476 1.770397 22 C 4.870347 5.513089 4.754559 1.546440 2.191419 23 H 5.557451 6.203518 5.242999 2.182749 2.678800 24 H 5.540035 6.067018 5.569739 2.180185 2.376293 25 C 4.866324 5.718264 4.847413 2.555785 3.476020 26 H 4.461141 5.421663 4.280878 2.758226 3.826620 27 H 5.948425 6.819350 5.894194 3.505159 4.327216 28 C 4.604213 5.407720 4.930643 3.125971 3.929051 29 H 5.585054 6.307367 5.973148 3.835490 4.456638 30 H 4.689043 5.597642 5.042651 3.949312 4.853883 21 22 23 24 25 21 H 0.000000 22 C 2.196276 0.000000 23 H 2.388971 1.104200 0.000000 24 H 3.060019 1.106302 1.770547 0.000000 25 C 3.048695 1.539479 2.178316 2.173467 0.000000 26 H 2.863982 2.169007 2.541823 3.083478 1.107866 27 H 3.951280 2.176350 2.450582 2.548295 1.104914 28 C 3.858828 2.572372 3.517034 2.786546 1.542896 29 H 4.694873 3.035744 3.939119 2.860901 2.180008 30 H 4.502418 3.491448 4.328079 3.849815 2.178739 26 27 28 29 30 26 H 0.000000 27 H 1.771091 0.000000 28 C 2.173716 2.176328 0.000000 29 H 3.050797 2.377175 1.105231 0.000000 30 H 2.367704 2.636252 1.110929 1.770059 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791298 -0.619971 1.038569 2 6 0 0.791488 -0.618728 1.031966 3 6 0 0.668956 0.816473 0.496962 4 6 0 -0.674783 0.815207 0.500910 5 1 0 -1.195948 -0.683982 2.062315 6 1 0 1.201817 -0.678506 2.054316 7 6 0 1.573658 -1.523248 0.084696 8 1 0 2.255478 -2.169826 0.666731 9 1 0 0.879975 -2.209462 -0.446565 10 6 0 2.381903 -0.712813 -0.950070 11 1 0 3.210809 -1.332910 -1.336586 12 1 0 1.732639 -0.484425 -1.818160 13 6 0 2.941130 0.605326 -0.384531 14 1 0 3.617369 1.073278 -1.121498 15 1 0 3.553965 0.390481 0.511215 16 6 0 1.811893 1.592819 -0.011025 17 1 0 2.171171 2.320627 0.743304 18 1 0 1.512467 2.191132 -0.895114 19 6 0 -1.822686 1.590277 0.002078 20 1 0 -2.194663 2.295122 0.771945 21 1 0 -1.525409 2.213525 -0.865049 22 6 0 -2.940277 0.599599 -0.399199 23 1 0 -3.602537 1.067919 -1.148428 24 1 0 -3.571127 0.379811 0.482632 25 6 0 -2.366374 -0.715440 -0.957143 26 1 0 -1.701715 -0.483419 -1.812573 27 1 0 -3.185719 -1.337663 -1.360069 28 6 0 -1.574869 -1.524576 0.091355 29 1 0 -2.267698 -2.159812 0.672730 30 1 0 -0.883323 -2.221445 -0.428549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7225751 0.7238831 0.6125964 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 420.6331881278 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Reactants_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000181 -0.000265 0.001623 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108590000840E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054866 -0.000051388 0.000847557 2 6 0.000083180 -0.000024925 -0.000603404 3 6 0.000225298 0.000027024 0.000405283 4 6 -0.000052543 0.000007191 -0.000293939 5 1 -0.000005413 0.000090269 -0.000053969 6 1 -0.000068958 -0.000045039 0.000000033 7 6 0.000059492 -0.000011638 0.000052535 8 1 0.000024303 -0.000057892 0.000005279 9 1 -0.000011546 0.000086203 -0.000033983 10 6 -0.000028534 0.000004621 0.000016228 11 1 0.000015423 0.000005414 -0.000010986 12 1 -0.000011298 -0.000013853 0.000009349 13 6 -0.000083904 0.000025597 0.000029411 14 1 -0.000014186 -0.000009441 -0.000016894 15 1 0.000006986 0.000004339 0.000017138 16 6 -0.000006946 0.000054758 -0.000048159 17 1 0.000005898 -0.000018970 0.000000616 18 1 -0.000013461 0.000010847 -0.000024386 19 6 0.000034634 -0.000137287 -0.000050133 20 1 -0.000005356 0.000136852 -0.000028907 21 1 -0.000006007 -0.000136918 0.000048897 22 6 -0.000058165 0.000030589 -0.000045221 23 1 0.000000099 0.000017654 0.000005182 24 1 -0.000001140 -0.000010342 -0.000025044 25 6 -0.000036609 0.000050930 -0.000074530 26 1 0.000006007 0.000002701 0.000004368 27 1 0.000019584 -0.000005287 -0.000014532 28 6 -0.000034855 -0.000044599 -0.000097289 29 1 0.000002265 -0.000048537 -0.000004476 30 1 0.000010616 0.000061127 -0.000016025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847557 RMS 0.000131476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143409 RMS 0.000042941 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.47D-05 DEPred=-1.37D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 5.0454D-01 1.8226D-01 Trust test= 1.07D+00 RLast= 6.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00277 0.00383 0.00491 0.00517 0.00821 Eigenvalues --- 0.01225 0.01472 0.02158 0.02307 0.02571 Eigenvalues --- 0.02602 0.02843 0.03206 0.03819 0.03879 Eigenvalues --- 0.04170 0.04185 0.04678 0.04725 0.04803 Eigenvalues --- 0.04858 0.05049 0.05238 0.05419 0.05606 Eigenvalues --- 0.05896 0.05972 0.06964 0.07057 0.07286 Eigenvalues --- 0.07792 0.08130 0.08145 0.08228 0.08231 Eigenvalues --- 0.08362 0.08371 0.08775 0.08927 0.08947 Eigenvalues --- 0.09057 0.09332 0.10882 0.11831 0.12184 Eigenvalues --- 0.12187 0.13034 0.17848 0.18693 0.18947 Eigenvalues --- 0.20745 0.21695 0.23814 0.24589 0.25661 Eigenvalues --- 0.27155 0.27215 0.27268 0.27500 0.27858 Eigenvalues --- 0.28494 0.29387 0.29465 0.32499 0.32517 Eigenvalues --- 0.32730 0.32751 0.32805 0.32816 0.32830 Eigenvalues --- 0.32869 0.32986 0.33001 0.33101 0.33120 Eigenvalues --- 0.33137 0.33147 0.33214 0.33222 0.33333 Eigenvalues --- 0.33392 0.34341 0.34430 0.50102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.57729778D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07905 -0.07905 Iteration 1 RMS(Cart)= 0.00718840 RMS(Int)= 0.00002212 Iteration 2 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99106 -0.00009 0.00001 -0.00032 -0.00031 2.99075 R2 2.90452 -0.00002 0.00002 -0.00032 -0.00030 2.90422 R3 2.08376 0.00002 0.00000 0.00006 0.00006 2.08382 R4 2.88424 -0.00014 0.00001 -0.00053 -0.00052 2.88372 R5 2.90369 0.00005 -0.00003 0.00019 0.00017 2.90386 R6 2.08483 0.00003 0.00000 0.00010 0.00010 2.08493 R7 2.88285 0.00000 0.00001 0.00006 0.00007 2.88292 R8 2.53931 -0.00008 0.00001 -0.00010 -0.00008 2.53923 R9 2.78186 0.00008 -0.00001 0.00020 0.00020 2.78206 R10 2.78197 -0.00008 0.00001 -0.00031 -0.00030 2.78167 R11 2.08873 0.00002 0.00000 0.00004 0.00003 2.08876 R12 2.09949 -0.00008 0.00000 -0.00026 -0.00027 2.09922 R13 2.91582 0.00005 0.00002 0.00035 0.00037 2.91619 R14 2.08813 -0.00002 0.00000 -0.00007 -0.00007 2.08806 R15 2.09349 0.00000 0.00000 -0.00002 -0.00002 2.09347 R16 2.90923 0.00002 0.00001 0.00006 0.00006 2.90930 R17 2.08676 -0.00001 0.00000 -0.00003 -0.00003 2.08672 R18 2.09076 -0.00002 0.00000 -0.00006 -0.00006 2.09070 R19 2.92134 0.00007 -0.00001 0.00024 0.00024 2.92157 R20 2.09393 -0.00001 0.00000 -0.00005 -0.00005 2.09388 R21 2.09517 -0.00001 -0.00001 -0.00007 -0.00008 2.09509 R22 2.09399 0.00008 -0.00001 0.00021 0.00020 2.09419 R23 2.09472 -0.00007 -0.00001 -0.00025 -0.00026 2.09445 R24 2.92235 -0.00013 0.00001 -0.00040 -0.00039 2.92196 R25 2.08664 0.00001 0.00000 0.00002 0.00002 2.08666 R26 2.09061 0.00002 -0.00001 0.00005 0.00004 2.09065 R27 2.90919 -0.00003 -0.00002 -0.00006 -0.00008 2.90912 R28 2.09356 0.00000 -0.00001 -0.00004 -0.00005 2.09351 R29 2.08799 0.00001 0.00000 0.00001 0.00001 2.08799 R30 2.91565 -0.00006 -0.00001 -0.00018 -0.00019 2.91546 R31 2.08858 0.00004 0.00000 0.00012 0.00012 2.08870 R32 2.09935 -0.00004 0.00000 -0.00015 -0.00015 2.09920 A1 1.49272 -0.00002 -0.00002 0.00022 0.00020 1.49292 A2 1.95076 -0.00010 -0.00005 -0.00143 -0.00148 1.94928 A3 2.10745 0.00011 0.00005 0.00187 0.00193 2.10937 A4 1.98974 -0.00007 -0.00002 -0.00131 -0.00133 1.98841 A5 1.95546 0.00008 0.00014 0.00149 0.00162 1.95708 A6 1.93198 -0.00001 -0.00009 -0.00068 -0.00077 1.93121 A7 1.49316 0.00002 0.00002 -0.00015 -0.00013 1.49304 A8 1.94767 0.00007 -0.00005 0.00074 0.00069 1.94836 A9 2.11162 -0.00009 0.00012 -0.00080 -0.00068 2.11093 A10 1.98550 0.00005 0.00002 0.00115 0.00116 1.98666 A11 1.95896 -0.00005 -0.00012 -0.00121 -0.00133 1.95763 A12 1.93113 0.00000 0.00001 0.00026 0.00027 1.93140 A13 1.64872 -0.00005 0.00000 -0.00002 -0.00003 1.64868 A14 2.15414 -0.00002 -0.00009 -0.00050 -0.00060 2.15354 A15 2.46213 0.00009 0.00008 0.00132 0.00140 2.46353 A16 1.64859 0.00005 0.00000 -0.00005 -0.00004 1.64855 A17 2.15439 -0.00005 0.00002 -0.00051 -0.00050 2.15389 A18 2.46267 0.00000 0.00005 0.00053 0.00059 2.46325 A19 1.91361 -0.00001 -0.00002 0.00013 0.00011 1.91372 A20 1.92092 -0.00003 0.00005 -0.00044 -0.00039 1.92053 A21 1.95365 0.00005 -0.00004 0.00036 0.00031 1.95395 A22 1.85005 0.00001 0.00001 -0.00008 -0.00007 1.84998 A23 1.91481 0.00000 -0.00005 0.00032 0.00028 1.91509 A24 1.90794 -0.00001 0.00006 -0.00031 -0.00025 1.90769 A25 1.91003 0.00000 0.00001 -0.00004 -0.00003 1.91001 A26 1.90370 0.00000 0.00001 -0.00009 -0.00008 1.90362 A27 1.97538 -0.00001 -0.00002 0.00032 0.00030 1.97568 A28 1.85588 -0.00001 0.00000 -0.00014 -0.00014 1.85574 A29 1.91399 0.00001 0.00002 0.00004 0.00006 1.91405 A30 1.90099 0.00000 -0.00002 -0.00012 -0.00014 1.90086 A31 1.91784 0.00002 0.00001 0.00024 0.00026 1.91810 A32 1.90960 0.00000 0.00002 -0.00010 -0.00008 1.90952 A33 1.95017 -0.00004 -0.00008 -0.00027 -0.00035 1.94982 A34 1.85814 -0.00001 0.00001 -0.00011 -0.00010 1.85805 A35 1.91546 0.00002 0.00001 0.00030 0.00031 1.91578 A36 1.91033 0.00001 0.00003 -0.00006 -0.00003 1.91029 A37 1.88982 0.00002 -0.00007 -0.00013 -0.00020 1.88961 A38 1.94252 -0.00002 0.00000 -0.00048 -0.00048 1.94204 A39 1.92845 0.00000 0.00003 0.00056 0.00059 1.92904 A40 1.92538 -0.00001 0.00002 -0.00045 -0.00043 1.92495 A41 1.92765 0.00000 0.00001 0.00055 0.00056 1.92822 A42 1.85038 0.00000 0.00001 -0.00004 -0.00003 1.85035 A43 1.94038 0.00000 -0.00007 0.00025 0.00018 1.94056 A44 1.93047 -0.00003 0.00004 -0.00028 -0.00023 1.93025 A45 1.89036 0.00004 0.00008 -0.00005 0.00000 1.89037 A46 1.85030 0.00001 -0.00001 0.00012 0.00010 1.85040 A47 1.92322 0.00002 -0.00013 0.00014 0.00002 1.92324 A48 1.92946 -0.00004 0.00009 -0.00018 -0.00008 1.92938 A49 1.91538 0.00000 0.00000 -0.00023 -0.00023 1.91515 A50 1.90979 0.00000 -0.00004 0.00001 -0.00003 1.90976 A51 1.95180 -0.00002 0.00008 -0.00002 0.00005 1.95185 A52 1.85783 0.00000 -0.00002 0.00013 0.00011 1.85794 A53 1.91768 0.00000 -0.00001 -0.00023 -0.00024 1.91744 A54 1.90897 0.00002 -0.00001 0.00035 0.00034 1.90931 A55 1.90138 -0.00001 -0.00002 -0.00026 -0.00027 1.90111 A56 1.91427 -0.00002 -0.00001 -0.00007 -0.00008 1.91419 A57 1.97460 0.00002 0.00005 0.00039 0.00043 1.97503 A58 1.85589 0.00001 -0.00001 0.00004 0.00003 1.85592 A59 1.90369 0.00000 -0.00001 0.00002 0.00000 1.90370 A60 1.91018 -0.00001 -0.00001 -0.00013 -0.00013 1.91004 A61 1.95443 -0.00006 0.00008 -0.00025 -0.00019 1.95424 A62 1.91349 0.00003 -0.00005 -0.00028 -0.00032 1.91317 A63 1.92052 0.00000 0.00001 0.00027 0.00029 1.92081 A64 1.91484 0.00000 -0.00004 -0.00034 -0.00038 1.91447 A65 1.90739 0.00004 0.00001 0.00049 0.00051 1.90790 A66 1.85028 0.00000 -0.00002 0.00013 0.00011 1.85039 D1 0.00106 -0.00011 0.00065 -0.00096 -0.00031 0.00075 D2 1.98758 -0.00004 0.00067 0.00028 0.00095 1.98854 D3 -1.97701 -0.00005 0.00076 0.00069 0.00145 -1.97556 D4 -1.99014 -0.00002 0.00068 0.00050 0.00118 -1.98896 D5 -0.00362 0.00005 0.00070 0.00175 0.00245 -0.00117 D6 2.31497 0.00004 0.00079 0.00216 0.00294 2.31792 D7 1.97403 -0.00001 0.00081 0.00124 0.00205 1.97608 D8 -2.32264 0.00007 0.00083 0.00248 0.00331 -2.31932 D9 -0.00405 0.00005 0.00092 0.00289 0.00381 -0.00024 D10 -0.00121 0.00012 -0.00074 0.00110 0.00036 -0.00086 D11 2.97836 0.00009 -0.00039 0.00103 0.00064 2.97901 D12 1.95117 0.00000 -0.00080 -0.00050 -0.00130 1.94987 D13 -1.35243 -0.00003 -0.00045 -0.00057 -0.00102 -1.35345 D14 -2.12071 0.00000 -0.00082 -0.00126 -0.00209 -2.12280 D15 0.85887 -0.00003 -0.00046 -0.00133 -0.00180 0.85707 D16 -1.98177 -0.00009 -0.00025 -0.00955 -0.00981 -1.99158 D17 2.17178 -0.00007 -0.00022 -0.00876 -0.00898 2.16280 D18 0.14329 -0.00008 -0.00018 -0.00891 -0.00909 0.13420 D19 -0.26757 0.00000 -0.00015 -0.00737 -0.00752 -0.27509 D20 -2.39720 0.00002 -0.00012 -0.00657 -0.00669 -2.40389 D21 1.85750 0.00001 -0.00008 -0.00672 -0.00681 1.85069 D22 1.97459 -0.00004 -0.00014 -0.00850 -0.00864 1.96595 D23 -0.15504 -0.00002 -0.00011 -0.00770 -0.00781 -0.16285 D24 -2.18353 -0.00003 -0.00007 -0.00785 -0.00792 -2.19145 D25 -0.00121 0.00012 -0.00074 0.00110 0.00036 -0.00086 D26 -2.97775 0.00005 -0.00068 -0.00264 -0.00332 -2.98107 D27 -1.95002 0.00003 -0.00069 0.00025 -0.00045 -1.95047 D28 1.35663 -0.00004 -0.00064 -0.00349 -0.00412 1.35250 D29 2.12358 0.00002 -0.00062 -0.00004 -0.00066 2.12292 D30 -0.85296 -0.00005 -0.00056 -0.00377 -0.00433 -0.85729 D31 -2.14882 0.00001 0.00052 0.00430 0.00482 -2.14400 D32 -0.12030 0.00000 0.00055 0.00402 0.00457 -0.11573 D33 2.00522 0.00000 0.00063 0.00356 0.00419 2.00940 D34 2.41520 0.00007 0.00052 0.00569 0.00621 2.42141 D35 -1.83947 0.00005 0.00054 0.00542 0.00596 -1.83351 D36 0.28605 0.00005 0.00062 0.00496 0.00557 0.29162 D37 0.17661 0.00003 0.00058 0.00491 0.00549 0.18211 D38 2.20513 0.00001 0.00061 0.00463 0.00524 2.21037 D39 -1.95254 0.00001 0.00069 0.00417 0.00486 -1.94768 D40 0.00125 -0.00013 0.00076 -0.00113 -0.00037 0.00088 D41 -2.92431 -0.00008 0.00030 -0.00082 -0.00052 -2.92483 D42 2.92284 -0.00005 0.00065 0.00344 0.00410 2.92694 D43 -0.00272 0.00000 0.00019 0.00375 0.00394 0.00122 D44 0.35345 0.00004 0.00007 0.00069 0.00076 0.35421 D45 -1.76562 0.00005 0.00009 0.00163 0.00172 -1.76390 D46 2.46664 0.00006 0.00006 0.00163 0.00168 2.46833 D47 -2.52441 -0.00005 0.00019 -0.00492 -0.00473 -2.52914 D48 1.63970 -0.00005 0.00021 -0.00398 -0.00377 1.63593 D49 -0.41122 -0.00004 0.00018 -0.00399 -0.00381 -0.41503 D50 1.73398 0.00011 0.00050 0.00952 0.01002 1.74400 D51 -2.49844 0.00011 0.00047 0.00965 0.01012 -2.48832 D52 -0.38144 0.00006 0.00066 0.00923 0.00988 -0.37155 D53 -1.66659 0.00006 0.00105 0.00924 0.01029 -1.65630 D54 0.38417 0.00006 0.00102 0.00937 0.01039 0.39456 D55 2.50117 0.00002 0.00121 0.00895 0.01016 2.51133 D56 2.75517 0.00000 -0.00033 -0.00356 -0.00390 2.75127 D57 -1.50432 0.00000 -0.00032 -0.00381 -0.00413 -1.50845 D58 0.61480 0.00000 -0.00035 -0.00381 -0.00416 0.61064 D59 0.62671 -0.00001 -0.00024 -0.00419 -0.00443 0.62227 D60 2.65040 -0.00001 -0.00023 -0.00444 -0.00466 2.64574 D61 -1.51367 -0.00001 -0.00026 -0.00444 -0.00470 -1.51836 D62 -1.39507 -0.00001 -0.00026 -0.00409 -0.00436 -1.39943 D63 0.62863 -0.00001 -0.00025 -0.00434 -0.00459 0.62404 D64 2.74775 -0.00001 -0.00028 -0.00434 -0.00462 2.74313 D65 3.01047 -0.00001 -0.00011 0.00047 0.00036 3.01083 D66 0.97627 -0.00001 -0.00014 0.00052 0.00038 0.97665 D67 -1.14213 0.00000 -0.00014 0.00084 0.00070 -1.14143 D68 0.87230 0.00000 -0.00012 0.00027 0.00015 0.87244 D69 -1.16190 0.00000 -0.00015 0.00032 0.00016 -1.16174 D70 3.00288 0.00001 -0.00015 0.00064 0.00049 3.00337 D71 -1.15207 0.00000 -0.00012 0.00048 0.00036 -1.15171 D72 3.09691 0.00000 -0.00016 0.00053 0.00037 3.09729 D73 0.97852 0.00001 -0.00016 0.00085 0.00070 0.97921 D74 0.60998 -0.00001 0.00025 0.00084 0.00109 0.61107 D75 2.73959 -0.00002 0.00021 -0.00011 0.00010 2.73970 D76 -1.50371 -0.00002 0.00025 -0.00010 0.00015 -1.50356 D77 2.74193 0.00001 0.00021 0.00118 0.00139 2.74333 D78 -1.41164 0.00000 0.00018 0.00023 0.00041 -1.41123 D79 0.62825 -0.00001 0.00022 0.00024 0.00045 0.62870 D80 -1.50800 0.00001 0.00025 0.00119 0.00144 -1.50656 D81 0.62162 0.00000 0.00022 0.00024 0.00045 0.62207 D82 2.66150 -0.00001 0.00025 0.00025 0.00050 2.66200 D83 -2.71844 0.00002 -0.00037 -0.00738 -0.00775 -2.72619 D84 1.53223 0.00001 -0.00032 -0.00741 -0.00774 1.52449 D85 -0.58565 0.00000 -0.00033 -0.00785 -0.00818 -0.59384 D86 1.43876 -0.00002 -0.00025 -0.00774 -0.00799 1.43077 D87 -0.59376 -0.00002 -0.00020 -0.00777 -0.00798 -0.60174 D88 -2.71164 -0.00004 -0.00021 -0.00821 -0.00842 -2.72007 D89 -0.60081 -0.00002 -0.00021 -0.00787 -0.00808 -0.60888 D90 -2.63332 -0.00002 -0.00016 -0.00790 -0.00806 -2.64139 D91 1.53198 -0.00004 -0.00017 -0.00833 -0.00851 1.52347 D92 -0.98137 0.00000 -0.00021 0.00007 -0.00014 -0.98151 D93 -3.00614 0.00001 -0.00019 0.00022 0.00003 -3.00611 D94 1.13903 0.00001 -0.00020 0.00017 -0.00004 1.13898 D95 1.15011 -0.00002 -0.00017 -0.00040 -0.00057 1.14954 D96 -0.87466 -0.00001 -0.00015 -0.00025 -0.00040 -0.87507 D97 -3.01269 0.00000 -0.00017 -0.00030 -0.00047 -3.01316 D98 -3.09972 0.00000 -0.00021 -0.00016 -0.00037 -3.10009 D99 1.15869 0.00000 -0.00019 -0.00002 -0.00020 1.15849 D100 -0.97933 0.00001 -0.00020 -0.00007 -0.00027 -0.97961 D101 -0.63426 -0.00001 0.00042 0.00789 0.00830 -0.62595 D102 1.49459 -0.00001 0.00038 0.00713 0.00751 1.50210 D103 -2.76684 0.00001 0.00034 0.00737 0.00772 -2.75913 D104 1.48483 0.00000 0.00042 0.00783 0.00825 1.49308 D105 -2.66950 0.00000 0.00038 0.00707 0.00745 -2.66205 D106 -0.64775 0.00001 0.00035 0.00731 0.00766 -0.64009 D107 -2.77457 0.00000 0.00040 0.00781 0.00821 -2.76636 D108 -0.64571 0.00000 0.00036 0.00705 0.00741 -0.63830 D109 1.37604 0.00002 0.00033 0.00729 0.00762 1.38366 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.034172 0.001800 NO RMS Displacement 0.007186 0.001200 NO Predicted change in Energy=-6.333243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726112 -0.889306 -0.854714 2 6 0 -0.845322 -0.708797 -0.907120 3 6 0 -0.563662 0.776534 -0.631841 4 6 0 0.770486 0.623247 -0.586185 5 1 0 1.135639 -1.181532 -1.835967 6 1 0 -1.244091 -0.907221 -1.916512 7 6 0 -1.742500 -1.331510 0.158090 8 1 0 -2.483016 -1.996819 -0.322268 9 1 0 -1.141035 -1.978611 0.831524 10 6 0 -2.471256 -0.260476 0.996666 11 1 0 -3.374420 -0.703306 1.453957 12 1 0 -1.817319 0.049135 1.835574 13 6 0 -2.861208 0.986073 0.181671 14 1 0 -3.492497 1.653408 0.794452 15 1 0 -3.477149 0.680693 -0.685146 16 6 0 -1.616646 1.756001 -0.316812 17 1 0 -1.873619 2.369047 -1.203311 18 1 0 -1.265865 2.468626 0.456670 19 6 0 1.993784 1.340915 -0.192145 20 1 0 2.452531 1.856494 -1.059227 21 1 0 1.759996 2.133561 0.546413 22 6 0 2.986109 0.317208 0.406315 23 1 0 3.694167 0.833350 1.078277 24 1 0 3.591904 -0.126242 -0.406284 25 6 0 2.260097 -0.803331 1.172584 26 1 0 1.622819 -0.348209 1.956194 27 1 0 2.999373 -1.432743 1.699988 28 6 0 1.384961 -1.691378 0.263887 29 1 0 2.000671 -2.499289 -0.171838 30 1 0 0.609309 -2.195008 0.879277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582636 0.000000 3 C 2.118540 1.536658 0.000000 4 C 1.536845 2.118531 1.343701 0.000000 5 H 1.102709 2.238402 2.858595 2.225425 0.000000 6 H 2.238178 1.103295 2.224498 2.858430 2.396842 7 C 2.704693 1.525573 2.541161 3.269575 3.504631 8 H 3.436362 2.164046 3.386922 4.185650 4.006325 9 H 2.741572 2.173190 3.172636 3.526113 3.596399 10 C 3.747825 2.543433 2.714100 3.714199 4.677803 11 H 4.709451 3.459921 3.800111 4.806472 5.602940 12 H 3.819341 3.006927 2.861626 3.590440 4.869776 13 C 4.178518 2.849886 2.446309 3.729671 4.974351 14 H 5.194402 3.934831 3.373617 4.597871 6.031221 15 H 4.490107 2.984370 2.915550 4.249176 5.105887 16 C 3.574284 2.649271 1.472201 2.655955 4.302558 17 H 4.182940 3.258565 2.139781 3.227996 4.697074 18 H 4.118666 3.483216 2.130990 2.939336 4.934274 19 C 2.649505 3.573938 2.655634 1.471997 3.130703 20 H 3.249887 4.180872 3.232088 2.138678 3.401049 21 H 3.488523 4.120611 2.937548 2.131422 4.129818 22 C 2.855426 4.178237 3.726878 2.446978 3.270824 23 H 3.938699 5.189122 4.588773 3.370829 4.370198 24 H 2.999353 4.503241 4.258475 2.924807 3.031644 25 C 2.543705 3.738681 3.704800 2.710597 3.234010 26 H 2.999679 3.797409 3.569828 2.851998 3.913088 27 H 3.462591 4.701361 4.797244 3.797580 4.004945 28 C 1.525998 2.703866 3.269565 2.541199 2.175199 29 H 2.163992 3.441828 4.185501 3.381607 2.292179 30 H 2.173758 2.741530 3.534034 3.180584 2.945625 6 7 8 9 10 6 H 0.000000 7 C 2.175409 0.000000 8 H 2.294291 1.105325 0.000000 9 H 2.951304 1.110861 1.769881 0.000000 10 C 3.226580 1.543181 2.180507 2.179162 0.000000 11 H 3.992486 2.176483 2.371234 2.646098 1.104952 12 H 3.914251 2.173875 3.047189 2.361616 1.107818 13 C 3.256072 2.573569 3.048709 3.488647 1.539534 14 H 4.354478 3.518122 3.948452 4.326928 2.178710 15 H 3.004044 2.787295 2.879071 3.850924 2.173962 16 C 3.128992 3.126355 3.851530 3.936014 2.553774 17 H 3.411582 3.945216 4.495374 4.855858 3.480152 18 H 4.126597 3.841531 4.693441 4.464752 3.031923 19 C 4.302487 4.606988 5.585619 4.679128 4.890225 20 H 4.694473 5.407728 6.304820 5.585399 5.740377 21 H 4.933244 4.942164 5.984796 5.040557 4.882379 22 C 4.978890 5.013944 5.983050 4.741825 5.519517 23 H 6.031977 5.923742 6.937505 5.598856 6.262232 24 H 5.126165 5.497914 6.356946 5.231075 6.224804 25 C 4.672541 4.162806 5.114305 3.614596 4.765642 26 H 4.850724 3.940233 4.976664 3.400292 4.205929 27 H 5.600199 4.987290 5.870629 4.265581 5.638852 28 C 3.504420 3.149875 3.924043 2.604874 4.177901 29 H 4.013359 3.934958 4.514262 3.338886 5.135739 30 H 3.593038 2.607056 3.323471 1.764316 3.639515 11 12 13 14 15 11 H 0.000000 12 H 1.770978 0.000000 13 C 2.176258 2.168629 0.000000 14 H 2.450100 2.542410 1.104247 0.000000 15 H 2.549857 3.083494 1.106351 1.770769 0.000000 16 C 3.503368 2.754347 1.546030 2.182716 2.180236 17 H 4.330454 3.823609 2.192287 2.669075 2.385444 18 H 3.937224 2.838910 2.195155 2.395113 3.064347 19 C 5.975459 4.506090 4.882274 5.583037 5.532636 20 H 6.842663 5.466081 5.525693 6.230628 6.056695 21 H 5.935796 4.336352 4.775488 5.280222 5.572724 22 C 6.526510 5.018722 5.889734 6.626343 6.564839 23 H 7.243437 5.618271 6.618170 7.238867 7.386524 24 H 7.233475 5.858018 6.574617 7.402544 7.120422 25 C 5.642425 4.218006 5.514676 6.266649 6.210434 26 H 5.034952 3.465109 5.003573 5.614497 5.834809 27 H 6.420113 5.041316 6.519384 7.244908 7.218089 28 C 5.004424 3.969154 5.020504 5.937903 5.492495 29 H 5.895793 5.010112 5.992544 6.953668 6.354706 30 H 4.292497 3.440814 4.759246 5.625150 5.236049 16 17 18 19 20 16 C 0.000000 17 H 1.108034 0.000000 18 H 1.108673 1.770541 0.000000 19 C 3.636351 4.127508 3.509702 0.000000 20 H 4.137570 4.358789 4.061911 1.108198 0.000000 21 H 3.505627 4.039820 3.045678 1.108338 1.770438 22 C 4.876310 5.515242 4.765545 1.546233 2.191329 23 H 5.567971 6.210012 5.259510 2.182406 2.675333 24 H 5.538938 6.060830 5.574580 2.179997 2.378182 25 C 4.878281 5.726820 4.863193 2.555621 3.477453 26 H 4.482008 5.439764 4.304373 2.757918 3.826474 27 H 5.961812 6.828528 5.912594 3.504932 4.327977 28 C 4.607742 5.409073 4.936565 3.126249 3.934176 29 H 5.586904 6.306723 5.978750 3.840263 4.468163 30 H 4.689987 5.597562 5.044239 3.945563 4.854888 21 22 23 24 25 21 H 0.000000 22 C 2.195932 0.000000 23 H 2.390491 1.104211 0.000000 24 H 3.061082 1.106323 1.770648 0.000000 25 C 3.044261 1.539438 2.178113 2.173702 0.000000 26 H 2.857530 2.168747 2.541122 3.083483 1.107838 27 H 3.947823 2.176256 2.450396 2.548414 1.104917 28 C 3.853652 2.572621 3.517089 2.787360 1.542796 29 H 4.694369 3.039408 3.941725 2.866764 2.179689 30 H 4.491256 3.490573 4.327459 3.850757 2.178967 26 27 28 29 30 26 H 0.000000 27 H 1.771089 0.000000 28 C 2.173611 2.176144 0.000000 29 H 3.049334 2.374586 1.105294 0.000000 30 H 2.365929 2.639512 1.110848 1.770119 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791497 -0.618415 1.034432 2 6 0 0.791132 -0.618775 1.029637 3 6 0 0.670461 0.816030 0.492895 4 6 0 -0.673237 0.816094 0.495829 5 1 0 -1.195876 -0.679725 2.058485 6 1 0 1.200958 -0.679128 2.052212 7 6 0 1.572590 -1.523849 0.082252 8 1 0 2.249507 -2.175356 0.664545 9 1 0 0.877495 -2.205197 -0.453119 10 6 0 2.387644 -0.714132 -0.948016 11 1 0 3.217469 -1.335417 -1.330525 12 1 0 1.743278 -0.484460 -1.819396 13 6 0 2.946026 0.603077 -0.379391 14 1 0 3.626556 1.070452 -1.112739 15 1 0 3.554156 0.387031 0.519228 16 6 0 1.815931 1.591632 -0.010807 17 1 0 2.172820 2.318637 0.745390 18 1 0 1.520753 2.190747 -0.895728 19 6 0 -1.820414 1.591346 -0.003915 20 1 0 -2.185916 2.304416 0.761620 21 1 0 -1.524836 2.205662 -0.877793 22 6 0 -2.943696 0.601860 -0.391200 23 1 0 -3.612276 1.069539 -1.135216 24 1 0 -3.566233 0.385899 0.497485 25 6 0 -2.377996 -0.715675 -0.951518 26 1 0 -1.721826 -0.486852 -1.814297 27 1 0 -3.202628 -1.337293 -1.344475 28 6 0 -1.577275 -1.524005 0.090435 29 1 0 -2.264723 -2.162213 0.675054 30 1 0 -0.886677 -2.217874 -0.434545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7263535 0.7224728 0.6110972 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 420.5525315078 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Reactants_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000234 -0.000163 0.000455 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108490553764E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069655 -0.000111063 0.000457251 2 6 -0.000000202 -0.000025796 -0.000292334 3 6 0.000114738 0.000126145 0.000126951 4 6 -0.000153906 -0.000011545 -0.000077670 5 1 0.000070427 0.000050773 -0.000136078 6 1 -0.000025368 0.000017426 0.000067417 7 6 -0.000030059 -0.000022634 0.000032867 8 1 0.000021164 -0.000022962 0.000018223 9 1 0.000005834 0.000029898 0.000021470 10 6 -0.000006114 -0.000019844 -0.000039567 11 1 0.000003318 -0.000001731 -0.000019027 12 1 -0.000003447 -0.000015546 0.000007172 13 6 0.000018913 0.000008002 0.000046498 14 1 0.000015321 -0.000011456 -0.000008146 15 1 -0.000001080 0.000006312 0.000001168 16 6 -0.000000156 -0.000032864 -0.000033877 17 1 0.000013976 0.000021549 -0.000017449 18 1 -0.000021872 -0.000038140 -0.000010038 19 6 0.000114856 -0.000081371 -0.000169542 20 1 -0.000024125 0.000122842 0.000003563 21 1 -0.000015559 -0.000053539 0.000098301 22 6 0.000038294 0.000045097 0.000022788 23 1 0.000033855 0.000014099 0.000005772 24 1 -0.000003743 -0.000026176 -0.000007945 25 6 -0.000055758 0.000098665 -0.000010493 26 1 -0.000001826 0.000002117 0.000019910 27 1 0.000025450 0.000000370 0.000001055 28 6 -0.000028858 -0.000056407 -0.000122433 29 1 -0.000031208 -0.000083499 0.000008393 30 1 -0.000003211 0.000071277 0.000005799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457251 RMS 0.000079195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133791 RMS 0.000028228 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.94D-06 DEPred=-6.33D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 5.0454D-01 1.6458D-01 Trust test= 1.57D+00 RLast= 5.49D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00107 0.00381 0.00486 0.00515 0.00914 Eigenvalues --- 0.01208 0.01506 0.02139 0.02320 0.02544 Eigenvalues --- 0.02596 0.02845 0.03246 0.03817 0.03921 Eigenvalues --- 0.04174 0.04344 0.04674 0.04715 0.04851 Eigenvalues --- 0.04880 0.05108 0.05246 0.05430 0.05590 Eigenvalues --- 0.05911 0.05973 0.07001 0.07091 0.07285 Eigenvalues --- 0.07748 0.08128 0.08152 0.08229 0.08244 Eigenvalues --- 0.08366 0.08375 0.08681 0.08939 0.08947 Eigenvalues --- 0.09090 0.09242 0.10922 0.11852 0.12187 Eigenvalues --- 0.12224 0.13029 0.18185 0.18639 0.18914 Eigenvalues --- 0.20842 0.21726 0.23809 0.24719 0.25665 Eigenvalues --- 0.27152 0.27212 0.27358 0.27491 0.28122 Eigenvalues --- 0.28632 0.29359 0.29420 0.32498 0.32516 Eigenvalues --- 0.32724 0.32790 0.32811 0.32830 0.32844 Eigenvalues --- 0.32850 0.32987 0.32997 0.33105 0.33112 Eigenvalues --- 0.33135 0.33145 0.33214 0.33226 0.33345 Eigenvalues --- 0.33686 0.34348 0.35505 0.50067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-9.12643558D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.29844 -1.25290 -0.04554 Iteration 1 RMS(Cart)= 0.01415398 RMS(Int)= 0.00008978 Iteration 2 RMS(Cart)= 0.00012264 RMS(Int)= 0.00001623 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99075 -0.00004 -0.00040 0.00006 -0.00034 2.99041 R2 2.90422 0.00003 -0.00039 0.00039 0.00000 2.90422 R3 2.08382 0.00013 0.00008 0.00082 0.00090 2.08472 R4 2.88372 -0.00009 -0.00067 -0.00017 -0.00085 2.88287 R5 2.90386 0.00006 0.00020 0.00017 0.00039 2.90425 R6 2.08493 -0.00006 0.00013 -0.00045 -0.00032 2.08461 R7 2.88292 0.00003 0.00009 0.00027 0.00036 2.88327 R8 2.53923 -0.00006 -0.00010 -0.00011 -0.00021 2.53901 R9 2.78206 -0.00004 0.00025 -0.00050 -0.00024 2.78182 R10 2.78167 0.00006 -0.00039 0.00061 0.00022 2.78189 R11 2.08876 -0.00001 0.00004 -0.00010 -0.00007 2.08869 R12 2.09922 0.00000 -0.00035 0.00017 -0.00018 2.09904 R13 2.91619 -0.00005 0.00049 -0.00040 0.00009 2.91628 R14 2.08806 -0.00001 -0.00009 -0.00002 -0.00011 2.08794 R15 2.09347 0.00000 -0.00003 0.00000 -0.00003 2.09344 R16 2.90930 -0.00001 0.00008 -0.00006 0.00003 2.90933 R17 2.08672 -0.00002 -0.00004 -0.00012 -0.00016 2.08656 R18 2.09070 0.00000 -0.00008 0.00003 -0.00005 2.09065 R19 2.92157 0.00000 0.00030 -0.00020 0.00011 2.92168 R20 2.09388 0.00002 -0.00007 0.00017 0.00011 2.09399 R21 2.09509 -0.00004 -0.00011 -0.00025 -0.00035 2.09474 R22 2.09419 0.00004 0.00025 0.00006 0.00031 2.09450 R23 2.09445 0.00003 -0.00034 0.00032 -0.00002 2.09443 R24 2.92196 -0.00002 -0.00050 0.00014 -0.00037 2.92159 R25 2.08666 0.00003 0.00003 0.00017 0.00020 2.08685 R26 2.09065 0.00001 0.00005 0.00002 0.00007 2.09072 R27 2.90912 0.00002 -0.00011 0.00009 0.00000 2.90911 R28 2.09351 0.00002 -0.00007 0.00007 0.00000 2.09351 R29 2.08799 0.00002 0.00000 0.00008 0.00008 2.08807 R30 2.91546 0.00008 -0.00025 0.00077 0.00051 2.91597 R31 2.08870 0.00004 0.00015 0.00018 0.00033 2.08903 R32 2.09920 -0.00003 -0.00020 -0.00008 -0.00028 2.09892 A1 1.49292 0.00000 0.00025 -0.00009 0.00016 1.49308 A2 1.94928 -0.00003 -0.00195 0.00045 -0.00150 1.94778 A3 2.10937 0.00001 0.00253 -0.00035 0.00221 2.11158 A4 1.98841 -0.00004 -0.00174 -0.00069 -0.00241 1.98600 A5 1.95708 0.00002 0.00219 -0.00014 0.00201 1.95909 A6 1.93121 0.00003 -0.00105 0.00054 -0.00051 1.93070 A7 1.49304 -0.00001 -0.00015 0.00004 -0.00010 1.49293 A8 1.94836 0.00005 0.00087 0.00047 0.00133 1.94969 A9 2.11093 -0.00004 -0.00082 -0.00030 -0.00112 2.10982 A10 1.98666 0.00002 0.00152 -0.00028 0.00125 1.98791 A11 1.95763 0.00001 -0.00179 0.00021 -0.00161 1.95603 A12 1.93140 -0.00001 0.00035 -0.00013 0.00023 1.93163 A13 1.64868 -0.00001 -0.00004 0.00003 -0.00003 1.64866 A14 2.15354 -0.00003 -0.00083 -0.00048 -0.00133 2.15221 A15 2.46353 0.00004 0.00186 0.00052 0.00239 2.46592 A16 1.64855 0.00001 -0.00005 0.00001 -0.00003 1.64852 A17 2.15389 -0.00001 -0.00064 -0.00022 -0.00091 2.15298 A18 2.46325 -0.00001 0.00079 0.00032 0.00116 2.46441 A19 1.91372 0.00000 0.00013 0.00014 0.00028 1.91400 A20 1.92053 0.00002 -0.00048 0.00027 -0.00020 1.92033 A21 1.95395 -0.00001 0.00037 -0.00008 0.00026 1.95422 A22 1.84998 0.00000 -0.00009 0.00001 -0.00008 1.84989 A23 1.91509 0.00001 0.00033 -0.00007 0.00028 1.91537 A24 1.90769 -0.00001 -0.00029 -0.00027 -0.00056 1.90713 A25 1.91001 -0.00001 -0.00003 -0.00025 -0.00027 1.90974 A26 1.90362 0.00000 -0.00010 -0.00018 -0.00028 1.90334 A27 1.97568 0.00000 0.00037 0.00049 0.00085 1.97652 A28 1.85574 0.00000 -0.00018 0.00002 -0.00016 1.85557 A29 1.91405 0.00001 0.00009 -0.00014 -0.00005 1.91400 A30 1.90086 0.00000 -0.00018 0.00003 -0.00015 1.90071 A31 1.91810 0.00000 0.00034 -0.00034 0.00000 1.91810 A32 1.90952 -0.00001 -0.00009 0.00015 0.00006 1.90958 A33 1.94982 0.00002 -0.00050 0.00057 0.00007 1.94989 A34 1.85805 0.00000 -0.00012 -0.00001 -0.00013 1.85792 A35 1.91578 -0.00001 0.00041 -0.00033 0.00009 1.91587 A36 1.91029 -0.00001 -0.00003 -0.00007 -0.00010 1.91019 A37 1.88961 0.00001 -0.00030 0.00000 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-0.00003 -0.00011 -0.00024 -0.00035 1.91385 A57 1.97503 0.00005 0.00059 0.00054 0.00108 1.97612 A58 1.85592 0.00001 0.00003 -0.00019 -0.00017 1.85576 A59 1.90370 -0.00001 0.00000 0.00000 -0.00001 1.90369 A60 1.91004 -0.00001 -0.00018 0.00002 -0.00013 1.90992 A61 1.95424 -0.00004 -0.00020 0.00000 -0.00030 1.95393 A62 1.91317 0.00004 -0.00044 0.00075 0.00034 1.91351 A63 1.92081 -0.00002 0.00038 -0.00077 -0.00037 1.92044 A64 1.91447 0.00002 -0.00051 0.00102 0.00053 1.91500 A65 1.90790 0.00002 0.00066 -0.00080 -0.00010 1.90779 A66 1.85039 -0.00001 0.00014 -0.00021 -0.00009 1.85030 D1 0.00075 -0.00004 -0.00003 0.00030 0.00028 0.00103 D2 1.98854 -0.00002 0.00162 0.00007 0.00170 1.99024 D3 -1.97556 -0.00004 0.00232 0.00008 0.00242 -1.97314 D4 -1.98896 0.00000 0.00193 0.00104 0.00295 -1.98600 D5 -0.00117 0.00002 0.00358 0.00080 0.00438 0.00321 D6 2.31792 0.00001 0.00428 0.00082 0.00510 2.32302 D7 1.97608 -0.00002 0.00313 0.00002 0.00312 1.97920 D8 -2.31932 0.00000 0.00478 -0.00021 0.00455 -2.31477 D9 -0.00024 -0.00001 0.00548 -0.00019 0.00527 0.00503 D10 -0.00086 0.00005 0.00004 -0.00035 -0.00032 -0.00117 D11 2.97901 0.00003 0.00061 0.00022 0.00083 2.97984 D12 1.94987 0.00001 -0.00215 0.00005 -0.00212 1.94775 D13 -1.35345 -0.00001 -0.00158 0.00061 -0.00097 -1.35441 D14 -2.12280 0.00003 -0.00318 0.00009 -0.00312 -2.12591 D15 0.85707 0.00001 -0.00260 0.00066 -0.00196 0.85511 D16 -1.99158 -0.00003 -0.01288 -0.00612 -0.01899 -2.01058 D17 2.16280 -0.00005 -0.01178 -0.00793 -0.01971 2.14310 D18 0.13420 -0.00005 -0.01191 -0.00767 -0.01959 0.11461 D19 -0.27509 -0.00001 -0.00985 -0.00649 -0.01635 -0.29144 D20 -2.40389 -0.00003 -0.00876 -0.00831 -0.01706 -2.42096 D21 1.85069 -0.00003 -0.00889 -0.00805 -0.01694 1.83374 D22 1.96595 -0.00002 -0.01129 -0.00709 -0.01839 1.94756 D23 -0.16285 -0.00004 -0.01020 -0.00891 -0.01911 -0.18195 D24 -2.19145 -0.00004 -0.01032 -0.00865 -0.01899 -2.21044 D25 -0.00086 0.00005 0.00004 -0.00035 -0.00032 -0.00117 D26 -2.98107 0.00003 -0.00470 -0.00077 -0.00545 -2.98652 D27 -1.95047 0.00000 -0.00098 -0.00085 -0.00185 -1.95232 D28 1.35250 -0.00002 -0.00572 -0.00128 -0.00699 1.34552 D29 2.12292 0.00000 -0.00121 -0.00062 -0.00183 2.12109 D30 -0.85729 -0.00002 -0.00594 -0.00104 -0.00697 -0.86426 D31 -2.14400 0.00000 0.00656 0.00364 0.01019 -2.13380 D32 -0.11573 0.00001 0.00625 0.00389 0.01014 -0.10559 D33 2.00940 0.00000 0.00580 0.00368 0.00947 2.01887 D34 2.42141 0.00003 0.00836 0.00359 0.01195 2.43336 D35 -1.83351 0.00003 0.00805 0.00385 0.01189 -1.82162 D36 0.29162 0.00002 0.00760 0.00363 0.01122 0.30285 D37 0.18211 0.00001 0.00747 0.00391 0.01137 0.19348 D38 2.21037 0.00002 0.00716 0.00416 0.01132 2.22169 D39 -1.94768 0.00001 0.00671 0.00394 0.01065 -1.93703 D40 0.00088 -0.00005 -0.00004 0.00036 0.00032 0.00121 D41 -2.92483 -0.00003 -0.00050 -0.00029 -0.00078 -2.92561 D42 2.92694 -0.00004 0.00569 0.00071 0.00642 2.93335 D43 0.00122 -0.00001 0.00523 0.00007 0.00531 0.00654 D44 0.35421 0.00002 0.00103 -0.00150 -0.00047 0.35374 D45 -1.76390 -0.00001 0.00229 -0.00200 0.00028 -1.76362 D46 2.46833 0.00000 0.00222 -0.00208 0.00014 2.46847 D47 -2.52914 0.00000 -0.00603 -0.00201 -0.00804 -2.53719 D48 1.63593 -0.00003 -0.00477 -0.00252 -0.00729 1.62864 D49 -0.41503 -0.00002 -0.00484 -0.00259 -0.00743 -0.42246 D50 1.74400 0.00008 0.01330 0.00728 0.02057 1.76457 D51 -2.48832 0.00008 0.01341 0.00717 0.02058 -2.46774 D52 -0.37155 0.00001 0.01321 0.00579 0.01900 -0.35255 D53 -1.65630 0.00006 0.01397 0.00810 0.02206 -1.63424 D54 0.39456 0.00005 0.01408 0.00798 0.02207 0.41663 D55 2.51133 -0.00002 0.01389 0.00661 0.02049 2.53182 D56 2.75127 -0.00001 -0.00525 -0.00397 -0.00923 2.74205 D57 -1.50845 -0.00002 -0.00554 -0.00419 -0.00973 -1.51818 D58 0.61064 -0.00002 -0.00560 -0.00395 -0.00955 0.60109 D59 0.62227 -0.00001 -0.00590 -0.00405 -0.00995 0.61232 D60 2.64574 -0.00001 -0.00619 -0.00427 -0.01045 2.63528 D61 -1.51836 -0.00001 -0.00625 -0.00403 -0.01028 -1.52864 D62 -1.39943 -0.00001 -0.00581 -0.00387 -0.00969 -1.40911 D63 0.62404 -0.00001 -0.00610 -0.00409 -0.01019 0.61385 D64 2.74313 -0.00001 -0.00616 -0.00385 -0.01001 2.73311 D65 3.01083 0.00000 0.00041 0.00155 0.00197 3.01280 D66 0.97665 0.00000 0.00041 0.00168 0.00209 0.97873 D67 -1.14143 0.00000 0.00083 0.00129 0.00213 -1.13930 D68 0.87244 0.00000 0.00012 0.00164 0.00176 0.87421 D69 -1.16174 0.00000 0.00012 0.00176 0.00188 -1.15986 D70 3.00337 0.00000 0.00055 0.00137 0.00192 3.00529 D71 -1.15171 0.00000 0.00040 0.00168 0.00207 -1.14964 D72 3.09729 0.00000 0.00039 0.00180 0.00219 3.09948 D73 0.97921 0.00000 0.00082 0.00141 0.00223 0.98144 D74 0.61107 -0.00002 0.00155 0.00123 0.00278 0.61385 D75 2.73970 0.00000 0.00025 0.00154 0.00179 2.74149 D76 -1.50356 0.00000 0.00033 0.00168 0.00201 -1.50155 D77 2.74333 -0.00001 0.00193 0.00096 0.00289 2.74622 D78 -1.41123 0.00000 0.00063 0.00127 0.00190 -1.40933 D79 0.62870 0.00000 0.00071 0.00140 0.00212 0.63082 D80 -1.50656 -0.00001 0.00201 0.00071 0.00273 -1.50383 D81 0.62207 0.00000 0.00071 0.00102 0.00173 0.62380 D82 2.66200 0.00000 0.00079 0.00116 0.00195 2.66395 D83 -2.72619 0.00003 -0.01028 -0.00604 -0.01632 -2.74251 D84 1.52449 0.00001 -0.01024 -0.00654 -0.01679 1.50770 D85 -0.59384 0.00002 -0.01082 -0.00590 -0.01673 -0.61057 D86 1.43077 -0.00002 -0.01052 -0.00735 -0.01786 1.41291 D87 -0.60174 -0.00004 -0.01048 -0.00786 -0.01833 -0.62007 D88 -2.72007 -0.00003 -0.01106 -0.00722 -0.01827 -2.73833 D89 -0.60888 -0.00002 -0.01061 -0.00725 -0.01786 -0.62675 D90 -2.64139 -0.00003 -0.01057 -0.00775 -0.01833 -2.65972 D91 1.52347 -0.00002 -0.01115 -0.00711 -0.01827 1.50520 D92 -0.98151 0.00000 -0.00031 0.00042 0.00010 -0.98141 D93 -3.00611 0.00001 -0.00008 0.00088 0.00078 -3.00533 D94 1.13898 0.00002 -0.00017 0.00066 0.00045 1.13943 D95 1.14954 -0.00001 -0.00084 0.00062 -0.00022 1.14931 D96 -0.87507 0.00000 -0.00061 0.00108 0.00046 -0.87461 D97 -3.01316 0.00001 -0.00071 0.00086 0.00013 -3.01304 D98 -3.10009 -0.00001 -0.00060 0.00083 0.00024 -3.09986 D99 1.15849 0.00001 -0.00037 0.00129 0.00092 1.15941 D100 -0.97961 0.00001 -0.00047 0.00107 0.00058 -0.97902 D101 -0.62595 -0.00003 0.01102 0.00575 0.01677 -0.60919 D102 1.50210 0.00000 0.00997 0.00741 0.01737 1.51947 D103 -2.75913 0.00000 0.01022 0.00728 0.01750 -2.74162 D104 1.49308 -0.00002 0.01095 0.00589 0.01683 1.50991 D105 -2.66205 0.00001 0.00989 0.00755 0.01743 -2.64462 D106 -0.64009 0.00002 0.01014 0.00742 0.01757 -0.62253 D107 -2.76636 -0.00002 0.01089 0.00568 0.01656 -2.74980 D108 -0.63830 0.00001 0.00983 0.00733 0.01716 -0.62114 D109 1.38366 0.00002 0.01008 0.00721 0.01729 1.40095 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.066311 0.001800 NO RMS Displacement 0.014149 0.001200 NO Predicted change in Energy=-8.219587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726149 -0.887078 -0.845597 2 6 0 -0.845067 -0.707350 -0.901657 3 6 0 -0.564605 0.778194 -0.625168 4 6 0 0.769353 0.625324 -0.576024 5 1 0 1.137156 -1.175943 -1.827762 6 1 0 -1.242820 -0.906725 -1.911078 7 6 0 -1.742986 -1.329253 0.163674 8 1 0 -2.475563 -2.004307 -0.315176 9 1 0 -1.139793 -1.966164 0.845071 10 6 0 -2.484350 -0.258040 0.990979 11 1 0 -3.391327 -0.702467 1.438938 12 1 0 -1.840952 0.055093 1.836678 13 6 0 -2.868599 0.985954 0.169370 14 1 0 -3.506976 1.653475 0.774399 15 1 0 -3.475613 0.677571 -0.702631 16 6 0 -1.620644 1.756990 -0.318991 17 1 0 -1.870842 2.368921 -1.208264 18 1 0 -1.277084 2.470548 0.456602 19 6 0 1.992466 1.342249 -0.179637 20 1 0 2.441827 1.876061 -1.040789 21 1 0 1.760252 2.120075 0.574983 22 6 0 2.993995 0.313505 0.393820 23 1 0 3.715487 0.824274 1.055694 24 1 0 3.583586 -0.126340 -0.432592 25 6 0 2.279376 -0.809720 1.166834 26 1 0 1.657909 -0.357112 1.964472 27 1 0 3.026910 -1.443343 1.677377 28 6 0 1.385272 -1.691746 0.270362 29 1 0 1.986787 -2.509710 -0.166875 30 1 0 0.609050 -2.182422 0.895157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582456 0.000000 3 C 2.118434 1.536862 0.000000 4 C 1.536845 2.118586 1.343588 0.000000 5 H 1.103185 2.237512 2.856724 2.224115 0.000000 6 H 2.238856 1.103127 2.225420 2.859787 2.396603 7 C 2.703844 1.525762 2.540115 3.267930 3.504930 8 H 3.432275 2.164388 3.389715 4.184791 4.003229 9 H 2.739438 2.173139 3.166061 3.518544 3.599025 10 C 3.751800 2.543855 2.714984 3.717851 4.680080 11 H 4.712408 3.458590 3.800427 4.809818 5.603807 12 H 3.830443 3.011907 2.865767 3.599998 4.879825 13 C 4.178591 2.847641 2.445985 3.731000 4.970755 14 H 5.195974 3.932991 3.373789 4.600840 6.028665 15 H 4.485908 2.979495 2.913777 4.247175 5.096967 16 C 3.574331 2.648393 1.472074 2.656843 4.299295 17 H 4.180600 3.257248 2.139315 3.226529 4.690191 18 H 4.120960 3.482892 2.131177 2.942630 4.933940 19 C 2.648954 3.574040 2.656175 1.472111 3.128764 20 H 3.258311 4.182947 3.227490 2.139514 3.411191 21 H 3.482870 4.118554 2.940403 2.130958 4.126157 22 C 2.849680 4.178374 3.730671 2.446806 3.256030 23 H 3.934434 5.193819 4.598544 3.373691 4.354650 24 H 2.985672 4.491165 4.250030 2.916415 3.005526 25 C 2.543300 3.748504 3.717657 2.716077 3.225893 26 H 3.007578 3.821289 3.596488 2.865106 3.914422 27 H 3.459527 4.710128 4.809981 3.801810 3.991074 28 C 1.525548 2.705010 3.271788 2.542545 2.174796 29 H 2.163979 3.436248 4.186878 3.387917 2.293327 30 H 2.172983 2.742050 3.529037 3.173879 2.950624 6 7 8 9 10 6 H 0.000000 7 C 2.175613 0.000000 8 H 2.295919 1.105290 0.000000 9 H 2.954553 1.110766 1.769721 0.000000 10 C 3.222441 1.543227 2.180726 2.178718 0.000000 11 H 3.985023 2.176278 2.368613 2.649342 1.104893 12 H 3.915167 2.173696 3.045380 2.358048 1.107800 13 C 3.248639 2.574339 3.054656 3.487169 1.539549 14 H 4.346586 3.518709 3.953524 4.325545 2.178661 15 H 2.992609 2.789234 2.888372 3.852373 2.174003 16 C 3.126159 3.126152 3.857234 3.930411 2.553891 17 H 3.408551 3.946524 4.504267 4.852173 3.480516 18 H 4.124689 3.839447 4.696416 4.455802 3.031212 19 C 4.303818 4.605256 5.584003 4.669761 4.896238 20 H 4.698716 5.407165 6.305910 5.580964 5.740183 21 H 4.935632 4.933529 5.978716 5.018023 4.883148 22 C 4.975150 5.019025 5.982558 4.742227 5.540355 23 H 6.031825 5.935344 6.943289 5.603985 6.293931 24 H 5.107751 5.493168 6.344591 5.227588 6.234079 25 C 4.678549 4.177995 5.121800 3.623756 4.798788 26 H 4.871981 3.969133 4.999564 3.416027 4.256268 27 H 5.603174 5.005619 5.878959 4.281061 5.678914 28 C 3.504541 3.150997 3.917473 2.604140 4.189126 29 H 4.005267 3.926060 4.493328 3.330912 5.138259 30 H 3.596079 2.606730 3.318354 1.762875 3.644386 11 12 13 14 15 11 H 0.000000 12 H 1.770807 0.000000 13 C 2.176192 2.168519 0.000000 14 H 2.450602 2.541436 1.104160 0.000000 15 H 2.549103 3.083454 1.106324 1.770590 0.000000 16 C 3.503507 2.755340 1.546087 2.182766 2.180192 17 H 4.330471 3.824443 2.192258 2.668286 2.385712 18 H 3.937388 2.838482 2.195322 2.396043 3.064656 19 C 5.982129 4.518561 4.886584 5.590251 5.533101 20 H 6.842773 5.471557 5.518823 6.223562 6.047052 21 H 5.937333 4.338743 4.782992 5.291613 5.579193 22 C 6.549565 5.052260 5.905301 6.648533 6.571954 23 H 7.279053 5.663531 6.645442 7.275347 7.404401 24 H 7.244581 5.882866 6.574971 7.409496 7.109957 25 C 5.678240 4.263062 5.542655 6.301048 6.231118 26 H 5.088245 3.525376 5.051286 5.668754 5.876824 27 H 6.465254 5.095759 6.552296 7.286790 7.241928 28 C 5.015988 3.989150 5.027494 5.947996 5.494414 29 H 5.896513 5.024343 5.992287 6.956977 6.346937 30 H 4.299881 3.448977 4.760191 5.627642 5.236121 16 17 18 19 20 16 C 0.000000 17 H 1.108091 0.000000 18 H 1.108487 1.770496 0.000000 19 C 3.639504 4.127623 3.516790 0.000000 20 H 4.127813 4.343970 4.052888 1.108361 0.000000 21 H 3.515889 4.052991 3.059780 1.108327 1.770540 22 C 4.887396 5.518881 4.785279 1.546036 2.191933 23 H 5.588740 6.222420 5.291020 2.182463 2.669027 24 H 5.535688 6.048039 5.582169 2.180001 2.383931 25 C 4.899574 5.741878 4.890092 2.554657 3.480432 26 H 4.520237 5.472622 4.345517 2.756258 3.825334 27 H 5.985596 6.844578 5.944173 3.504012 4.330033 28 C 4.612661 5.410881 4.944443 3.126709 3.945209 29 H 5.589402 6.306095 5.987031 3.851985 4.495083 30 H 4.686646 5.593654 5.039837 3.936030 4.855743 21 22 23 24 25 21 H 0.000000 22 C 2.195140 0.000000 23 H 2.394395 1.104316 0.000000 24 H 3.063680 1.106362 1.770893 0.000000 25 C 3.033723 1.539437 2.178234 2.173967 0.000000 26 H 2.842113 2.168364 2.540704 3.083407 1.107836 27 H 3.939244 2.176032 2.450044 2.548794 1.104961 28 C 3.842315 2.573765 3.518097 2.788767 1.543066 29 H 4.694314 3.049490 3.949497 2.881115 2.180448 30 H 4.465340 3.488403 4.326193 3.852045 2.179015 26 27 28 29 30 26 H 0.000000 27 H 1.771012 0.000000 28 C 2.173842 2.176320 0.000000 29 H 3.047044 2.370709 1.105469 0.000000 30 H 2.361206 2.646535 1.110699 1.770082 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791635 -0.615771 1.027336 2 6 0 0.790817 -0.618372 1.024991 3 6 0 0.672830 0.815896 0.485638 4 6 0 -0.670757 0.817550 0.486158 5 1 0 -1.196311 -0.671864 2.052084 6 1 0 1.200277 -0.679042 2.047512 7 6 0 1.571093 -1.524793 0.077616 8 1 0 2.238541 -2.185463 0.660448 9 1 0 0.873795 -2.197016 -0.466160 10 6 0 2.399364 -0.716545 -0.943292 11 1 0 3.231979 -1.339686 -1.316436 12 1 0 1.765216 -0.485928 -1.821865 13 6 0 2.954293 0.599860 -0.369406 14 1 0 3.642207 1.066287 -1.096310 15 1 0 3.553848 0.382971 0.534721 16 6 0 1.822228 1.589994 -0.011011 17 1 0 2.173973 2.317505 0.747190 18 1 0 1.534342 2.188277 -0.898661 19 6 0 -1.817272 1.592685 -0.015616 20 1 0 -2.169989 2.322641 0.740174 21 1 0 -1.525435 2.188535 -0.903412 22 6 0 -2.951003 0.605018 -0.375335 23 1 0 -3.633129 1.071026 -1.108174 24 1 0 -3.556095 0.394875 0.526741 25 6 0 -2.399422 -0.716328 -0.940730 26 1 0 -1.760151 -0.492364 -1.817356 27 1 0 -3.233274 -1.337312 -1.314907 28 6 0 -1.579886 -1.523278 0.087981 29 1 0 -2.254733 -2.171198 0.676914 30 1 0 -0.888958 -2.207735 -0.448480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335034 0.7198800 0.6083120 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 420.4028469872 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Reactants_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000491 -0.000302 0.000632 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) = 0.108393292297E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003766 -0.000071802 -0.000167596 2 6 -0.000040154 -0.000073881 0.000181185 3 6 0.000059256 0.000061945 -0.000233786 4 6 -0.000035735 -0.000018910 0.000192198 5 1 0.000065235 0.000015917 -0.000031615 6 1 0.000013158 0.000057069 0.000050177 7 6 -0.000066917 -0.000032149 -0.000099393 8 1 0.000025519 -0.000006059 -0.000000666 9 1 0.000045573 -0.000033780 0.000044424 10 6 0.000012347 0.000020419 -0.000052704 11 1 -0.000037161 0.000001937 -0.000004049 12 1 0.000000864 0.000008156 0.000011090 13 6 0.000057801 -0.000001162 0.000050836 14 1 -0.000000012 0.000014772 0.000024122 15 1 -0.000006388 -0.000010259 -0.000012685 16 6 -0.000037970 -0.000054601 0.000003401 17 1 0.000009492 0.000043561 -0.000001302 18 1 -0.000003682 -0.000010915 0.000050560 19 6 0.000104577 -0.000050880 -0.000276673 20 1 -0.000061857 0.000009631 0.000078361 21 1 -0.000029824 0.000037430 0.000100939 22 6 0.000041040 0.000054279 0.000043414 23 1 0.000003885 -0.000008731 -0.000033274 24 1 -0.000001522 -0.000014748 0.000012241 25 6 -0.000050374 0.000041775 -0.000007128 26 1 -0.000012006 -0.000024686 0.000003205 27 1 0.000001335 -0.000003392 -0.000004937 28 6 0.000057630 0.000036417 -0.000056465 29 1 -0.000074535 0.000010603 0.000054941 30 1 -0.000043340 0.000002045 0.000081179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276673 RMS 0.000064839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101243 RMS 0.000025847 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.73D-06 DEPred=-8.22D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.5129D-01 Trust test= 1.18D+00 RLast= 1.17D-01 DXMaxT set to 3.51D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00079 0.00379 0.00487 0.00515 0.00931 Eigenvalues --- 0.01210 0.01549 0.02143 0.02364 0.02536 Eigenvalues --- 0.02622 0.02844 0.03268 0.03810 0.03897 Eigenvalues --- 0.04180 0.04308 0.04688 0.04723 0.04856 Eigenvalues --- 0.04899 0.05113 0.05282 0.05436 0.05615 Eigenvalues --- 0.05916 0.05976 0.07011 0.07112 0.07284 Eigenvalues --- 0.07810 0.08129 0.08143 0.08233 0.08252 Eigenvalues --- 0.08378 0.08395 0.08706 0.08934 0.08958 Eigenvalues --- 0.09051 0.09363 0.10930 0.11854 0.12190 Eigenvalues --- 0.12250 0.13000 0.18348 0.18642 0.18983 Eigenvalues --- 0.20924 0.21755 0.23805 0.24729 0.25681 Eigenvalues --- 0.27147 0.27210 0.27374 0.27490 0.28139 Eigenvalues --- 0.28623 0.29338 0.29434 0.32509 0.32560 Eigenvalues --- 0.32746 0.32792 0.32811 0.32830 0.32835 Eigenvalues --- 0.32961 0.32991 0.33010 0.33105 0.33132 Eigenvalues --- 0.33143 0.33191 0.33217 0.33281 0.33394 Eigenvalues --- 0.33757 0.34347 0.35528 0.50052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.49367952D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49204 -0.89755 0.29890 0.10660 Iteration 1 RMS(Cart)= 0.00577902 RMS(Int)= 0.00001569 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99041 -0.00001 -0.00005 -0.00001 -0.00006 2.99035 R2 2.90422 0.00001 0.00010 -0.00004 0.00006 2.90428 R3 2.08472 0.00005 0.00042 -0.00011 0.00031 2.08503 R4 2.88287 -0.00002 -0.00022 0.00003 -0.00019 2.88268 R5 2.90425 0.00003 0.00016 0.00000 0.00016 2.90441 R6 2.08461 -0.00006 -0.00019 -0.00007 -0.00027 2.08434 R7 2.88327 -0.00003 0.00014 -0.00021 -0.00007 2.88321 R8 2.53901 -0.00003 -0.00009 -0.00003 -0.00012 2.53890 R9 2.78182 0.00001 -0.00019 0.00027 0.00008 2.78190 R10 2.78189 -0.00001 0.00022 -0.00033 -0.00011 2.78178 R11 2.08869 -0.00001 -0.00004 -0.00002 -0.00006 2.08863 R12 2.09904 0.00007 0.00002 0.00020 0.00022 2.09926 R13 2.91628 0.00002 -0.00013 0.00035 0.00021 2.91649 R14 2.08794 0.00003 -0.00003 0.00012 0.00009 2.08803 R15 2.09344 0.00001 -0.00001 0.00004 0.00004 2.09347 R16 2.90933 -0.00003 -0.00002 -0.00012 -0.00014 2.90919 R17 2.08656 0.00002 -0.00007 0.00013 0.00007 2.08663 R18 2.09065 0.00002 0.00000 0.00005 0.00005 2.09070 R19 2.92168 -0.00002 -0.00003 -0.00001 -0.00004 2.92165 R20 2.09399 0.00002 0.00008 0.00002 0.00009 2.09408 R21 2.09474 0.00003 -0.00013 0.00018 0.00005 2.09479 R22 2.09450 -0.00008 0.00009 -0.00038 -0.00030 2.09420 R23 2.09443 0.00010 0.00011 0.00024 0.00035 2.09478 R24 2.92159 -0.00001 -0.00004 -0.00025 -0.00028 2.92130 R25 2.08685 -0.00002 0.00009 -0.00017 -0.00007 2.08678 R26 2.09072 0.00000 0.00003 -0.00004 -0.00001 2.09071 R27 2.90911 0.00003 0.00005 -0.00001 0.00005 2.90916 R28 2.09351 0.00000 0.00003 -0.00007 -0.00004 2.09347 R29 2.08807 0.00000 0.00004 -0.00004 0.00000 2.08808 R30 2.91597 0.00001 0.00034 -0.00032 0.00002 2.91599 R31 2.08903 -0.00007 0.00012 -0.00035 -0.00024 2.08879 R32 2.09892 0.00008 -0.00007 0.00033 0.00026 2.09917 A1 1.49308 0.00003 0.00002 -0.00006 -0.00003 1.49304 A2 1.94778 0.00003 -0.00008 0.00051 0.00043 1.94821 A3 2.11158 -0.00007 0.00023 -0.00046 -0.00022 2.11136 A4 1.98600 0.00000 -0.00062 0.00015 -0.00047 1.98553 A5 1.95909 -0.00005 0.00014 -0.00044 -0.00030 1.95879 A6 1.93070 0.00005 0.00018 0.00022 0.00039 1.93109 A7 1.49293 -0.00003 -0.00003 0.00005 0.00002 1.49295 A8 1.94969 0.00001 0.00045 -0.00013 0.00032 1.95001 A9 2.10982 0.00002 -0.00044 0.00031 -0.00012 2.10970 A10 1.98791 -0.00001 0.00012 -0.00048 -0.00036 1.98755 A11 1.95603 0.00004 -0.00009 0.00040 0.00031 1.95634 A12 1.93163 -0.00003 -0.00001 -0.00015 -0.00016 1.93147 A13 1.64866 0.00003 0.00000 -0.00007 -0.00007 1.64859 A14 2.15221 -0.00001 -0.00029 0.00004 -0.00025 2.15197 A15 2.46592 -0.00003 0.00051 -0.00012 0.00039 2.46630 A16 1.64852 -0.00002 0.00000 0.00008 0.00008 1.64860 A17 2.15298 0.00004 -0.00027 -0.00009 -0.00037 2.15261 A18 2.46441 -0.00002 0.00026 0.00013 0.00039 2.46480 A19 1.91400 -0.00001 0.00012 -0.00017 -0.00005 1.91395 A20 1.92033 0.00002 0.00000 -0.00021 -0.00022 1.92012 A21 1.95422 -0.00004 0.00007 0.00005 0.00012 1.95434 A22 1.84989 -0.00001 -0.00002 -0.00004 -0.00006 1.84983 A23 1.91537 0.00003 0.00009 0.00027 0.00036 1.91572 A24 1.90713 0.00000 -0.00025 0.00009 -0.00016 1.90697 A25 1.90974 0.00000 -0.00014 0.00011 -0.00002 1.90971 A26 1.90334 -0.00001 -0.00011 0.00008 -0.00003 1.90331 A27 1.97652 0.00003 0.00033 0.00031 0.00064 1.97716 A28 1.85557 0.00001 -0.00003 -0.00002 -0.00005 1.85552 A29 1.91400 -0.00002 -0.00007 -0.00028 -0.00035 1.91364 A30 1.90071 -0.00002 0.00000 -0.00023 -0.00022 1.90049 A31 1.91810 -0.00001 -0.00012 -0.00007 -0.00019 1.91791 A32 1.90958 -0.00001 0.00003 -0.00008 -0.00005 1.90953 A33 1.94989 0.00003 0.00028 0.00003 0.00031 1.95020 A34 1.85792 0.00001 -0.00004 0.00009 0.00004 1.85796 A35 1.91587 -0.00001 -0.00010 0.00000 -0.00009 1.91577 A36 1.91019 -0.00001 -0.00007 0.00004 -0.00004 1.91016 A37 1.88931 -0.00001 0.00003 0.00019 0.00022 1.88953 A38 1.94148 0.00002 -0.00008 0.00015 0.00007 1.94155 A39 1.92965 0.00000 0.00002 -0.00005 -0.00002 1.92963 A40 1.92479 0.00001 0.00006 -0.00001 0.00006 1.92484 A41 1.92857 -0.00002 -0.00007 -0.00021 -0.00028 1.92828 A42 1.85044 0.00000 0.00004 -0.00008 -0.00004 1.85039 A43 1.94142 0.00000 0.00044 -0.00001 0.00044 1.94186 A44 1.92947 -0.00001 -0.00035 -0.00011 -0.00046 1.92901 A45 1.89025 0.00000 -0.00016 -0.00014 -0.00030 1.88995 A46 1.85037 0.00000 -0.00004 0.00006 0.00002 1.85039 A47 1.92413 0.00005 0.00061 0.00016 0.00077 1.92490 A48 1.92854 -0.00004 -0.00051 0.00004 -0.00046 1.92808 A49 1.91536 0.00001 0.00020 0.00000 0.00020 1.91555 A50 1.90996 0.00003 0.00016 0.00004 0.00020 1.91016 A51 1.95093 -0.00006 -0.00058 -0.00012 -0.00071 1.95022 A52 1.85814 -0.00002 0.00007 -0.00009 -0.00001 1.85812 A53 1.91750 0.00003 0.00014 0.00015 0.00030 1.91780 A54 1.90963 0.00000 0.00004 0.00002 0.00006 1.90969 A55 1.90060 0.00001 -0.00012 0.00015 0.00003 1.90063 A56 1.91385 -0.00001 -0.00013 0.00008 -0.00004 1.91380 A57 1.97612 0.00004 0.00029 0.00025 0.00053 1.97665 A58 1.85576 0.00001 -0.00008 0.00000 -0.00008 1.85567 A59 1.90369 -0.00002 0.00001 -0.00031 -0.00029 1.90340 A60 1.90992 -0.00002 0.00001 -0.00019 -0.00018 1.90974 A61 1.95393 -0.00001 -0.00017 0.00025 0.00007 1.95400 A62 1.91351 0.00002 0.00036 -0.00002 0.00034 1.91385 A63 1.92044 0.00001 -0.00031 0.00035 0.00004 1.92048 A64 1.91500 0.00001 0.00046 -0.00019 0.00028 1.91528 A65 1.90779 -0.00002 -0.00027 -0.00028 -0.00054 1.90725 A66 1.85030 -0.00001 -0.00007 -0.00013 -0.00020 1.85010 D1 0.00103 0.00002 -0.00061 0.00006 -0.00055 0.00048 D2 1.99024 -0.00001 -0.00045 -0.00045 -0.00090 1.98934 D3 -1.97314 -0.00002 -0.00041 -0.00050 -0.00091 -1.97405 D4 -1.98600 0.00001 0.00006 -0.00012 -0.00007 -1.98607 D5 0.00321 -0.00002 0.00022 -0.00064 -0.00042 0.00279 D6 2.32302 -0.00003 0.00025 -0.00068 -0.00043 2.32258 D7 1.97920 -0.00003 -0.00039 -0.00057 -0.00096 1.97824 D8 -2.31477 -0.00006 -0.00023 -0.00108 -0.00131 -2.31608 D9 0.00503 -0.00007 -0.00019 -0.00113 -0.00133 0.00371 D10 -0.00117 -0.00002 0.00070 -0.00007 0.00063 -0.00055 D11 2.97984 -0.00002 0.00067 0.00049 0.00117 2.98101 D12 1.94775 0.00002 0.00057 0.00047 0.00104 1.94879 D13 -1.35441 0.00002 0.00054 0.00104 0.00158 -1.35283 D14 -2.12591 0.00005 0.00041 0.00052 0.00093 -2.12498 D15 0.85511 0.00006 0.00039 0.00109 0.00148 0.85658 D16 -2.01058 0.00002 -0.00503 -0.00342 -0.00844 -2.01902 D17 2.14310 0.00000 -0.00576 -0.00333 -0.00908 2.13401 D18 0.11461 -0.00001 -0.00571 -0.00336 -0.00906 0.10555 D19 -0.29144 -0.00002 -0.00479 -0.00401 -0.00880 -0.30024 D20 -2.42096 -0.00004 -0.00552 -0.00392 -0.00944 -2.43040 D21 1.83374 -0.00004 -0.00547 -0.00395 -0.00942 1.82432 D22 1.94756 -0.00002 -0.00537 -0.00398 -0.00935 1.93821 D23 -0.18195 -0.00003 -0.00609 -0.00390 -0.00999 -0.19194 D24 -2.21044 -0.00004 -0.00604 -0.00392 -0.00997 -2.22041 D25 -0.00117 -0.00002 0.00070 -0.00007 0.00063 -0.00055 D26 -2.98652 0.00002 -0.00042 0.00064 0.00022 -2.98630 D27 -1.95232 -0.00002 0.00021 0.00009 0.00030 -1.95202 D28 1.34552 0.00002 -0.00091 0.00081 -0.00010 1.34542 D29 2.12109 0.00000 0.00020 0.00035 0.00055 2.12164 D30 -0.86426 0.00003 -0.00092 0.00107 0.00015 -0.86411 D31 -2.13380 0.00000 0.00236 0.00169 0.00405 -2.12975 D32 -0.10559 0.00000 0.00240 0.00143 0.00382 -0.10177 D33 2.01887 -0.00001 0.00212 0.00143 0.00355 2.02242 D34 2.43336 0.00000 0.00267 0.00121 0.00387 2.43723 D35 -1.82162 0.00000 0.00271 0.00094 0.00365 -1.81797 D36 0.30285 -0.00001 0.00243 0.00094 0.00337 0.30622 D37 0.19348 0.00001 0.00258 0.00165 0.00424 0.19771 D38 2.22169 0.00001 0.00262 0.00139 0.00401 2.22570 D39 -1.93703 0.00000 0.00234 0.00139 0.00373 -1.93330 D40 0.00121 0.00002 -0.00072 0.00007 -0.00065 0.00056 D41 -2.92561 0.00001 -0.00058 -0.00064 -0.00122 -2.92682 D42 2.93335 -0.00002 0.00062 -0.00086 -0.00024 2.93312 D43 0.00654 -0.00004 0.00076 -0.00157 -0.00081 0.00573 D44 0.35374 -0.00003 -0.00064 -0.00206 -0.00270 0.35104 D45 -1.76362 -0.00005 -0.00068 -0.00227 -0.00295 -1.76657 D46 2.46847 -0.00006 -0.00069 -0.00223 -0.00293 2.46554 D47 -2.53719 0.00003 -0.00230 -0.00093 -0.00323 -2.54042 D48 1.62864 0.00000 -0.00235 -0.00114 -0.00348 1.62516 D49 -0.42246 -0.00001 -0.00235 -0.00111 -0.00346 -0.42592 D50 1.76457 0.00002 0.00538 0.00238 0.00777 1.77234 D51 -2.46774 0.00001 0.00539 0.00239 0.00778 -2.45996 D52 -0.35255 -0.00004 0.00445 0.00228 0.00674 -0.34582 D53 -1.63424 0.00003 0.00526 0.00326 0.00852 -1.62572 D54 0.41663 0.00002 0.00527 0.00327 0.00854 0.42516 D55 2.53182 -0.00003 0.00433 0.00316 0.00749 2.53931 D56 2.74205 -0.00001 -0.00251 -0.00155 -0.00406 2.73799 D57 -1.51818 -0.00001 -0.00268 -0.00146 -0.00415 -1.52232 D58 0.60109 -0.00001 -0.00254 -0.00148 -0.00403 0.59706 D59 0.61232 0.00000 -0.00277 -0.00156 -0.00433 0.60799 D60 2.63528 0.00000 -0.00295 -0.00147 -0.00442 2.63087 D61 -1.52864 0.00000 -0.00280 -0.00149 -0.00430 -1.53294 D62 -1.40911 -0.00001 -0.00264 -0.00172 -0.00437 -1.41348 D63 0.61385 -0.00001 -0.00282 -0.00163 -0.00445 0.60939 D64 2.73311 -0.00001 -0.00268 -0.00166 -0.00434 2.72878 D65 3.01280 0.00001 0.00097 0.00056 0.00153 3.01433 D66 0.97873 0.00001 0.00107 0.00055 0.00162 0.98035 D67 -1.13930 0.00001 0.00095 0.00054 0.00149 -1.13781 D68 0.87421 0.00000 0.00097 0.00041 0.00138 0.87558 D69 -1.15986 0.00000 0.00107 0.00040 0.00146 -1.15839 D70 3.00529 0.00000 0.00095 0.00038 0.00134 3.00663 D71 -1.14964 0.00001 0.00104 0.00071 0.00175 -1.14789 D72 3.09948 0.00001 0.00114 0.00070 0.00184 3.10132 D73 0.98144 0.00001 0.00103 0.00069 0.00172 0.98316 D74 0.61385 -0.00002 0.00060 0.00118 0.00178 0.61562 D75 2.74149 0.00001 0.00055 0.00148 0.00203 2.74352 D76 -1.50155 0.00000 0.00059 0.00125 0.00184 -1.49971 D77 2.74622 -0.00002 0.00057 0.00111 0.00168 2.74790 D78 -1.40933 0.00001 0.00053 0.00141 0.00194 -1.40739 D79 0.63082 0.00000 0.00057 0.00118 0.00175 0.63256 D80 -1.50383 -0.00001 0.00042 0.00124 0.00166 -1.50218 D81 0.62380 0.00001 0.00038 0.00153 0.00191 0.62572 D82 2.66395 0.00001 0.00042 0.00130 0.00172 2.66568 D83 -2.74251 0.00001 -0.00440 -0.00267 -0.00706 -2.74957 D84 1.50770 0.00001 -0.00469 -0.00258 -0.00727 1.50042 D85 -0.61057 0.00002 -0.00446 -0.00256 -0.00702 -0.61758 D86 1.41291 -0.00001 -0.00522 -0.00267 -0.00788 1.40502 D87 -0.62007 -0.00002 -0.00551 -0.00259 -0.00810 -0.62817 D88 -2.73833 -0.00001 -0.00529 -0.00256 -0.00784 -2.74618 D89 -0.62675 -0.00002 -0.00524 -0.00287 -0.00810 -0.63485 D90 -2.65972 -0.00002 -0.00553 -0.00279 -0.00832 -2.66804 D91 1.50520 -0.00001 -0.00530 -0.00276 -0.00806 1.49714 D92 -0.98141 0.00001 0.00039 -0.00029 0.00011 -0.98130 D93 -3.00533 0.00001 0.00063 -0.00042 0.00021 -3.00511 D94 1.13943 0.00001 0.00051 -0.00041 0.00011 1.13953 D95 1.14931 0.00000 0.00035 -0.00027 0.00009 1.14940 D96 -0.87461 0.00000 0.00059 -0.00040 0.00020 -0.87441 D97 -3.01304 0.00001 0.00048 -0.00039 0.00009 -3.01295 D98 -3.09986 0.00000 0.00054 -0.00027 0.00028 -3.09958 D99 1.15941 0.00000 0.00078 -0.00040 0.00038 1.15979 D100 -0.97902 0.00001 0.00067 -0.00039 0.00027 -0.97875 D101 -0.60919 -0.00001 0.00432 0.00388 0.00821 -0.60098 D102 1.51947 0.00001 0.00499 0.00389 0.00888 1.52835 D103 -2.74162 -0.00001 0.00502 0.00347 0.00849 -2.73313 D104 1.50991 0.00001 0.00437 0.00402 0.00839 1.51829 D105 -2.64462 0.00003 0.00504 0.00403 0.00906 -2.63555 D106 -0.62253 0.00001 0.00507 0.00360 0.00867 -0.61385 D107 -2.74980 -0.00001 0.00428 0.00375 0.00802 -2.74178 D108 -0.62114 0.00001 0.00495 0.00375 0.00870 -0.61244 D109 1.40095 0.00000 0.00498 0.00333 0.00831 1.40926 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.026409 0.001800 NO RMS Displacement 0.005780 0.001200 NO Predicted change in Energy=-1.547046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726516 -0.886601 -0.842161 2 6 0 -0.844599 -0.706869 -0.900099 3 6 0 -0.564494 0.778710 -0.622957 4 6 0 0.769383 0.625925 -0.573057 5 1 0 1.139208 -1.175389 -1.823826 6 1 0 -1.241353 -0.905605 -1.909885 7 6 0 -1.743679 -1.329437 0.163812 8 1 0 -2.472901 -2.007456 -0.315895 9 1 0 -1.140332 -1.963551 0.847865 10 6 0 -2.490066 -0.258926 0.987710 11 1 0 -3.399283 -0.704049 1.430522 12 1 0 -1.851406 0.053976 1.837104 13 6 0 -2.870868 0.985647 0.165508 14 1 0 -3.511481 1.652756 0.768691 15 1 0 -3.474630 0.677927 -0.709014 16 6 0 -1.621183 1.757133 -0.317630 17 1 0 -1.868572 2.371322 -1.206193 18 1 0 -1.279707 2.468755 0.460694 19 6 0 1.992560 1.342756 -0.176914 20 1 0 2.437868 1.882880 -1.036030 21 1 0 1.761202 2.115403 0.583537 22 6 0 2.997308 0.312402 0.387553 23 1 0 3.724748 0.821506 1.044113 24 1 0 3.579709 -0.127686 -0.443804 25 6 0 2.286564 -0.810252 1.165004 26 1 0 1.671884 -0.357277 1.967647 27 1 0 3.036847 -1.445488 1.669477 28 6 0 1.384025 -1.690454 0.275196 29 1 0 1.978462 -2.514551 -0.159880 30 1 0 0.606619 -2.172993 0.905078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582423 0.000000 3 C 2.118494 1.536949 0.000000 4 C 1.536877 2.118545 1.343526 0.000000 5 H 1.103348 2.237917 2.857129 2.223944 0.000000 6 H 2.238951 1.102986 2.225137 2.859327 2.397344 7 C 2.703692 1.525727 2.540426 3.268317 3.505064 8 H 3.430676 2.164298 3.391021 4.184881 4.001690 9 H 2.738820 2.173036 3.164633 3.517303 3.599366 10 C 3.753506 2.544020 2.716388 3.720613 4.681481 11 H 4.713877 3.458065 3.801497 4.812581 5.604538 12 H 3.835210 3.014105 2.869370 3.606181 4.884416 13 C 4.178742 2.847086 2.446194 3.731797 4.970738 14 H 5.196518 3.932550 3.374222 4.602224 6.028968 15 H 4.484987 2.978462 2.913152 4.246508 5.095595 16 C 3.574375 2.648331 1.472117 2.657005 4.299775 17 H 4.181036 3.258447 2.139438 3.225845 4.691201 18 H 4.120774 3.482193 2.131217 2.943371 4.934569 19 C 2.648670 3.573994 2.656244 1.472052 3.127552 20 H 3.261340 4.183285 3.225523 2.139655 3.414696 21 H 3.480692 4.117838 2.941298 2.130718 4.124510 22 C 2.847157 4.178183 3.731623 2.446368 3.249039 23 H 3.932563 5.195654 4.602016 3.374563 4.347146 24 H 2.979152 4.485327 4.245947 2.912485 2.993022 25 C 2.543284 3.752269 3.721578 2.717591 3.222244 26 H 3.011466 3.831301 3.605979 2.869908 3.915139 27 H 3.458079 4.713162 4.813727 3.802776 3.984614 28 C 1.525446 2.704722 3.271113 2.542230 2.175114 29 H 2.164046 3.432973 4.186482 3.390454 2.294868 30 H 2.173022 2.741207 3.524053 3.169435 2.953943 6 7 8 9 10 6 H 0.000000 7 C 2.175359 0.000000 8 H 2.295995 1.105257 0.000000 9 H 2.955442 1.110880 1.769746 0.000000 10 C 3.220798 1.543339 2.181064 2.178780 0.000000 11 H 3.981910 2.176394 2.367916 2.651168 1.104940 12 H 3.915723 2.173785 3.044859 2.356828 1.107819 13 C 3.246446 2.574913 3.057580 3.486852 1.539477 14 H 4.344360 3.519159 3.956277 4.325077 2.178483 15 H 2.989514 2.790614 2.892972 3.853599 2.173921 16 C 3.125655 3.126293 3.859735 3.928497 2.554088 17 H 3.409815 3.948181 4.509052 4.851867 3.481045 18 H 4.124006 3.837926 4.697156 4.451367 3.030340 19 C 4.303081 4.606104 5.584226 4.668710 4.900579 20 H 4.698504 5.407767 6.306264 5.581005 5.741724 21 H 4.935481 4.932269 5.977840 5.012648 4.886109 22 C 4.972726 5.022216 5.983290 4.744673 5.549583 23 H 6.030852 5.941816 6.947194 5.609284 6.308282 24 H 5.098743 5.491071 6.339083 5.226624 6.237677 25 C 4.680837 4.185068 5.126291 3.629641 4.811609 26 H 4.880868 3.983088 5.011676 3.426747 4.276889 27 H 5.604132 5.013374 5.883437 4.288620 5.693812 28 C 3.504737 3.150440 3.914813 2.602866 4.191125 29 H 4.002303 3.919643 4.482869 3.323556 5.135420 30 H 3.597956 2.604795 3.316868 1.760391 3.641419 11 12 13 14 15 11 H 0.000000 12 H 1.770828 0.000000 13 C 2.175903 2.168305 0.000000 14 H 2.450539 2.540364 1.104196 0.000000 15 H 2.548166 3.083324 1.106349 1.770667 0.000000 16 C 3.503583 2.756198 1.546068 2.182708 2.180168 17 H 4.330503 3.825186 2.192318 2.667519 2.386252 18 H 3.936985 2.837693 2.195117 2.396149 3.064795 19 C 5.987089 4.526953 4.888529 5.593276 5.533109 20 H 6.844590 5.477013 5.516467 6.221313 6.042887 21 H 5.941152 4.344174 4.786143 5.296178 5.581304 22 C 6.560284 5.067348 5.910842 6.656286 6.574347 23 H 7.295783 5.684315 6.655903 7.289022 7.411148 24 H 7.249249 5.893433 6.574246 7.411146 7.105142 25 C 5.693034 4.280351 5.551879 6.311957 6.238427 26 H 5.111310 3.549612 5.068309 5.687267 5.892603 27 H 6.483101 5.115810 6.563036 7.300077 7.250203 28 C 5.018746 3.993822 5.027690 5.948661 5.494036 29 H 5.892998 5.025253 5.989430 6.954722 6.342686 30 H 4.298969 3.445280 4.755722 5.622607 5.233510 16 17 18 19 20 16 C 0.000000 17 H 1.108140 0.000000 18 H 1.108513 1.770528 0.000000 19 C 3.640144 4.126222 3.518828 0.000000 20 H 4.124052 4.337390 4.050160 1.108203 0.000000 21 H 3.518662 4.055106 3.063833 1.108511 1.770577 22 C 4.890295 5.518692 4.790414 1.545887 2.192251 23 H 5.595420 6.225033 5.300790 2.182449 2.666378 24 H 5.533329 6.042354 5.583327 2.180016 2.386820 25 C 4.905115 5.745446 4.895532 2.553943 3.481438 26 H 4.531833 5.482093 4.355371 2.755374 3.824541 27 H 5.991879 6.848405 5.951058 3.503426 4.330887 28 C 4.611787 5.410354 4.942560 3.126512 3.949509 29 H 5.588346 6.306044 5.986160 3.857370 4.507338 30 H 4.680171 5.588813 5.030063 3.930907 4.855047 21 22 23 24 25 21 H 0.000000 22 C 2.194807 0.000000 23 H 2.396208 1.104277 0.000000 24 H 3.064938 1.106356 1.770847 0.000000 25 C 3.028790 1.539461 2.178445 2.174025 0.000000 26 H 2.835116 2.168390 2.541003 3.083440 1.107815 27 H 3.935287 2.176022 2.450215 2.548972 1.104962 28 C 3.836910 2.574245 3.518545 2.789306 1.543078 29 H 4.694288 3.054406 3.953276 2.888205 2.180568 30 H 4.452728 3.487179 4.325400 3.852535 2.178724 26 27 28 29 30 26 H 0.000000 27 H 1.770941 0.000000 28 C 2.173618 2.176200 0.000000 29 H 3.045355 2.368464 1.105342 0.000000 30 H 2.358107 2.649449 1.110835 1.769957 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791647 -0.615643 1.024541 2 6 0 0.790775 -0.617523 1.023704 3 6 0 0.672674 0.816358 0.483103 4 6 0 -0.670851 0.817638 0.483150 5 1 0 -1.197773 -0.671201 2.048920 6 1 0 1.199563 -0.676848 2.046421 7 6 0 1.572188 -1.524705 0.078052 8 1 0 2.236275 -2.187308 0.662466 9 1 0 0.874999 -2.195054 -0.468405 10 6 0 2.405086 -0.717376 -0.939983 11 1 0 3.240101 -1.340505 -1.307886 12 1 0 1.775235 -0.488744 -1.822185 13 6 0 2.956499 0.600489 -0.366254 14 1 0 3.646390 1.066425 -1.091652 15 1 0 3.553239 0.385620 0.540245 16 6 0 1.822421 1.590220 -0.013232 17 1 0 2.171603 2.320552 0.743511 18 1 0 1.535950 2.185420 -0.903441 19 6 0 -1.817719 1.592250 -0.018455 20 1 0 -2.165771 2.327762 0.733873 21 1 0 -1.527870 2.181779 -0.911337 22 6 0 -2.954341 0.604600 -0.368322 23 1 0 -3.642630 1.070178 -1.095592 24 1 0 -3.551897 0.394502 0.538767 25 6 0 -2.406523 -0.716642 -0.937669 26 1 0 -1.774374 -0.492642 -1.819409 27 1 0 -3.242998 -1.338132 -1.305094 28 6 0 -1.578246 -1.523387 0.084196 29 1 0 -2.246574 -2.178433 0.672443 30 1 0 -0.885355 -2.201030 -0.458628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7361929 0.7189825 0.6073227 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 420.3541939088 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Reactants_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 -0.000066 -0.000094 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108363538703E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004343 -0.000029189 -0.000283154 2 6 -0.000033136 -0.000034347 0.000249838 3 6 -0.000059206 0.000034920 -0.000216495 4 6 -0.000040802 -0.000025834 0.000202774 5 1 0.000018179 -0.000005229 0.000051692 6 1 0.000011015 0.000032315 -0.000027690 7 6 -0.000067322 0.000020493 -0.000052751 8 1 0.000004484 0.000006802 0.000012389 9 1 0.000017204 -0.000017215 0.000036321 10 6 0.000044628 -0.000023858 -0.000039740 11 1 -0.000014083 -0.000011404 -0.000005512 12 1 0.000006475 -0.000008078 -0.000001615 13 6 0.000050550 0.000002667 -0.000007026 14 1 -0.000000996 0.000013497 0.000010677 15 1 -0.000001290 -0.000004907 -0.000010000 16 6 -0.000015332 -0.000056247 0.000000153 17 1 0.000014150 0.000020289 0.000017103 18 1 0.000012915 -0.000011546 0.000038274 19 6 0.000065748 0.000033907 -0.000164470 20 1 -0.000020003 0.000003431 0.000037117 21 1 -0.000011071 0.000033755 0.000047523 22 6 0.000037442 0.000019007 0.000057338 23 1 0.000004370 -0.000010016 -0.000014377 24 1 0.000007596 -0.000010969 0.000004529 25 6 0.000006979 0.000037362 0.000024722 26 1 0.000002496 -0.000000992 0.000012494 27 1 0.000012330 0.000003890 0.000001816 28 6 0.000032901 0.000003936 -0.000035903 29 1 -0.000047066 -0.000012404 0.000016825 30 1 -0.000043499 -0.000004035 0.000037148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283154 RMS 0.000059949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085989 RMS 0.000020034 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.98D-06 DEPred=-1.55D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 5.9080D-01 1.5801D-01 Trust test= 1.92D+00 RLast= 5.27D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00061 0.00375 0.00491 0.00530 0.00772 Eigenvalues --- 0.01211 0.01474 0.02145 0.02257 0.02544 Eigenvalues --- 0.02627 0.02844 0.03235 0.03801 0.03871 Eigenvalues --- 0.04176 0.04198 0.04677 0.04718 0.04848 Eigenvalues --- 0.04864 0.05068 0.05237 0.05422 0.05589 Eigenvalues --- 0.05910 0.05977 0.06982 0.07055 0.07285 Eigenvalues --- 0.07840 0.08131 0.08136 0.08236 0.08279 Eigenvalues --- 0.08383 0.08443 0.08849 0.08925 0.08945 Eigenvalues --- 0.08999 0.09350 0.10887 0.11825 0.12191 Eigenvalues --- 0.12193 0.13029 0.18030 0.18664 0.18954 Eigenvalues --- 0.20719 0.21671 0.23796 0.24695 0.25697 Eigenvalues --- 0.27139 0.27230 0.27301 0.27494 0.28472 Eigenvalues --- 0.28871 0.29379 0.29542 0.32380 0.32515 Eigenvalues --- 0.32677 0.32770 0.32808 0.32827 0.32831 Eigenvalues --- 0.32840 0.32985 0.32999 0.33095 0.33117 Eigenvalues --- 0.33134 0.33150 0.33213 0.33227 0.33350 Eigenvalues --- 0.34169 0.34349 0.35971 0.50142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.85335630D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78389 -0.64680 -0.58904 0.45108 0.00087 Iteration 1 RMS(Cart)= 0.00480424 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99035 0.00001 0.00005 -0.00001 0.00004 2.99038 R2 2.90428 0.00002 0.00018 -0.00007 0.00011 2.90439 R3 2.08503 -0.00004 0.00034 -0.00045 -0.00011 2.08491 R4 2.88268 0.00002 -0.00003 0.00006 0.00002 2.88270 R5 2.90441 0.00000 0.00011 -0.00002 0.00008 2.90450 R6 2.08434 0.00002 -0.00030 0.00030 0.00000 2.08435 R7 2.88321 -0.00002 -0.00003 -0.00013 -0.00016 2.88305 R8 2.53890 0.00001 -0.00008 0.00006 -0.00002 2.53887 R9 2.78190 -0.00005 -0.00006 -0.00007 -0.00013 2.78176 R10 2.78178 0.00007 0.00008 0.00006 0.00014 2.78192 R11 2.08863 -0.00001 -0.00007 -0.00001 -0.00008 2.08855 R12 2.09926 0.00004 0.00027 0.00001 0.00027 2.09953 R13 2.91649 -0.00007 0.00001 -0.00029 -0.00028 2.91621 R14 2.08803 0.00001 0.00009 0.00002 0.00011 2.08814 R15 2.09347 0.00000 0.00003 -0.00002 0.00001 2.09349 R16 2.90919 0.00000 -0.00013 0.00006 -0.00007 2.90912 R17 2.08663 0.00001 0.00004 0.00007 0.00011 2.08674 R18 2.09070 0.00001 0.00006 0.00001 0.00006 2.09076 R19 2.92165 -0.00004 -0.00012 -0.00012 -0.00024 2.92141 R20 2.09408 -0.00001 0.00011 -0.00012 -0.00001 2.09407 R21 2.09479 0.00002 0.00003 0.00013 0.00016 2.09494 R22 2.09420 -0.00004 -0.00028 -0.00003 -0.00031 2.09389 R23 2.09478 0.00006 0.00039 0.00002 0.00040 2.09519 R24 2.92130 0.00004 -0.00010 0.00011 0.00002 2.92133 R25 2.08678 -0.00001 -0.00004 -0.00006 -0.00010 2.08668 R26 2.09071 0.00000 -0.00002 0.00004 0.00002 2.09073 R27 2.90916 0.00002 0.00007 0.00000 0.00007 2.90923 R28 2.09347 0.00001 -0.00001 0.00001 0.00000 2.09346 R29 2.08808 0.00001 0.00001 0.00002 0.00003 2.08810 R30 2.91599 0.00009 0.00017 0.00030 0.00048 2.91647 R31 2.08879 -0.00002 -0.00020 -0.00004 -0.00024 2.08856 R32 2.09917 0.00005 0.00023 0.00016 0.00039 2.09957 A1 1.49304 0.00002 -0.00010 0.00007 -0.00002 1.49302 A2 1.94821 0.00003 0.00080 0.00005 0.00085 1.94906 A3 2.11136 -0.00005 -0.00074 0.00003 -0.00072 2.11064 A4 1.98553 0.00002 -0.00009 0.00041 0.00032 1.98584 A5 1.95879 -0.00004 -0.00070 -0.00022 -0.00092 1.95788 A6 1.93109 0.00002 0.00059 -0.00022 0.00037 1.93146 A7 1.49295 -0.00002 0.00006 -0.00005 0.00001 1.49296 A8 1.95001 -0.00001 0.00012 -0.00030 -0.00018 1.94983 A9 2.10970 0.00003 0.00006 0.00022 0.00029 2.10998 A10 1.98755 -0.00002 -0.00064 -0.00017 -0.00080 1.98675 A11 1.95634 0.00003 0.00063 0.00015 0.00078 1.95712 A12 1.93147 -0.00001 -0.00022 0.00010 -0.00012 1.93135 A13 1.64859 0.00003 -0.00004 0.00004 0.00000 1.64859 A14 2.15197 0.00001 -0.00010 0.00014 0.00004 2.15201 A15 2.46630 -0.00005 0.00000 -0.00025 -0.00025 2.46605 A16 1.64860 -0.00003 0.00008 -0.00006 0.00001 1.64861 A17 2.15261 0.00003 -0.00019 -0.00002 -0.00020 2.15242 A18 2.46480 0.00000 0.00020 0.00021 0.00041 2.46520 A19 1.91395 0.00001 -0.00005 0.00017 0.00012 1.91407 A20 1.92012 0.00002 -0.00002 -0.00002 -0.00005 1.92007 A21 1.95434 -0.00002 -0.00001 0.00002 0.00002 1.95436 A22 1.84983 0.00000 -0.00003 0.00002 0.00000 1.84983 A23 1.91572 0.00001 0.00019 -0.00001 0.00018 1.91591 A24 1.90697 -0.00001 -0.00009 -0.00019 -0.00028 1.90669 A25 1.90971 -0.00001 -0.00004 -0.00013 -0.00017 1.90954 A26 1.90331 -0.00001 -0.00002 -0.00010 -0.00013 1.90318 A27 1.97716 0.00002 0.00048 -0.00003 0.00046 1.97762 A28 1.85552 0.00001 0.00000 0.00006 0.00006 1.85559 A29 1.91364 0.00000 -0.00031 0.00009 -0.00022 1.91343 A30 1.90049 0.00000 -0.00013 0.00011 -0.00002 1.90047 A31 1.91791 0.00000 -0.00027 0.00012 -0.00015 1.91776 A32 1.90953 0.00000 0.00000 0.00002 0.00002 1.90956 A33 1.95020 0.00001 0.00042 -0.00020 0.00021 1.95041 A34 1.85796 0.00001 0.00006 0.00003 0.00009 1.85805 A35 1.91577 -0.00001 -0.00020 0.00004 -0.00016 1.91561 A36 1.91016 -0.00001 -0.00003 0.00001 -0.00002 1.91014 A37 1.88953 -0.00001 0.00022 -0.00006 0.00016 1.88968 A38 1.94155 0.00001 0.00019 0.00005 0.00024 1.94179 A39 1.92963 -0.00001 -0.00020 -0.00014 -0.00034 1.92929 A40 1.92484 0.00001 0.00021 -0.00001 0.00021 1.92505 A41 1.92828 0.00000 -0.00043 0.00015 -0.00028 1.92800 A42 1.85039 0.00000 -0.00001 0.00001 0.00000 1.85039 A43 1.94186 0.00001 0.00038 0.00008 0.00046 1.94232 A44 1.92901 0.00000 -0.00036 0.00003 -0.00035 1.92866 A45 1.88995 -0.00001 -0.00026 -0.00004 -0.00028 1.88967 A46 1.85039 -0.00001 -0.00003 -0.00003 -0.00006 1.85033 A47 1.92490 0.00002 0.00072 -0.00008 0.00063 1.92553 A48 1.92808 -0.00002 -0.00044 0.00005 -0.00039 1.92768 A49 1.91555 0.00001 0.00029 -0.00002 0.00026 1.91582 A50 1.91016 0.00002 0.00020 -0.00002 0.00018 1.91034 A51 1.95022 -0.00003 -0.00070 0.00022 -0.00048 1.94975 A52 1.85812 -0.00001 -0.00004 -0.00009 -0.00013 1.85800 A53 1.91780 0.00001 0.00035 -0.00010 0.00025 1.91805 A54 1.90969 0.00000 -0.00007 0.00000 -0.00007 1.90962 A55 1.90063 -0.00001 0.00008 -0.00018 -0.00010 1.90052 A56 1.91380 -0.00001 -0.00005 -0.00014 -0.00019 1.91362 A57 1.97665 0.00002 0.00037 0.00024 0.00061 1.97726 A58 1.85567 0.00000 -0.00010 -0.00006 -0.00016 1.85551 A59 1.90340 0.00000 -0.00023 0.00008 -0.00015 1.90325 A60 1.90974 0.00000 -0.00010 0.00004 -0.00006 1.90968 A61 1.95400 0.00000 0.00010 0.00020 0.00030 1.95431 A62 1.91385 0.00000 0.00046 -0.00021 0.00024 1.91410 A63 1.92048 -0.00001 -0.00015 -0.00012 -0.00027 1.92021 A64 1.91528 0.00001 0.00046 0.00006 0.00052 1.91580 A65 1.90725 -0.00001 -0.00067 0.00016 -0.00051 1.90674 A66 1.85010 -0.00001 -0.00022 -0.00011 -0.00032 1.84978 D1 0.00048 0.00003 -0.00026 -0.00016 -0.00042 0.00005 D2 1.98934 0.00000 -0.00091 -0.00039 -0.00131 1.98804 D3 -1.97405 0.00000 -0.00105 -0.00035 -0.00139 -1.97545 D4 -1.98607 0.00000 -0.00019 -0.00064 -0.00083 -1.98690 D5 0.00279 -0.00003 -0.00084 -0.00087 -0.00171 0.00108 D6 2.32258 -0.00003 -0.00098 -0.00083 -0.00180 2.32078 D7 1.97824 -0.00002 -0.00126 -0.00038 -0.00164 1.97660 D8 -2.31608 -0.00004 -0.00191 -0.00061 -0.00252 -2.31861 D9 0.00371 -0.00004 -0.00205 -0.00056 -0.00261 0.00109 D10 -0.00055 -0.00003 0.00030 0.00019 0.00048 -0.00006 D11 2.98101 -0.00002 0.00074 0.00083 0.00158 2.98259 D12 1.94879 0.00001 0.00112 0.00031 0.00144 1.95023 D13 -1.35283 0.00002 0.00157 0.00096 0.00253 -1.35030 D14 -2.12498 0.00002 0.00126 0.00017 0.00143 -2.12355 D15 0.85658 0.00003 0.00171 0.00081 0.00252 0.85910 D16 -2.01902 0.00001 -0.00479 -0.00204 -0.00683 -2.02585 D17 2.13401 -0.00001 -0.00576 -0.00211 -0.00787 2.12615 D18 0.10555 0.00000 -0.00568 -0.00179 -0.00746 0.09809 D19 -0.30024 -0.00001 -0.00574 -0.00209 -0.00783 -0.30807 D20 -2.43040 -0.00003 -0.00671 -0.00216 -0.00887 -2.43926 D21 1.82432 -0.00002 -0.00663 -0.00184 -0.00846 1.81586 D22 1.93821 0.00000 -0.00595 -0.00189 -0.00784 1.93037 D23 -0.19194 -0.00002 -0.00692 -0.00196 -0.00888 -0.20082 D24 -2.22041 -0.00001 -0.00684 -0.00164 -0.00847 -2.22888 D25 -0.00055 -0.00003 0.00030 0.00019 0.00048 -0.00006 D26 -2.98630 0.00000 0.00093 0.00056 0.00149 -2.98481 D27 -1.95202 -0.00001 0.00019 0.00056 0.00075 -1.95126 D28 1.34542 0.00003 0.00083 0.00093 0.00176 1.34717 D29 2.12164 -0.00001 0.00049 0.00044 0.00093 2.12257 D30 -0.86411 0.00003 0.00112 0.00081 0.00193 -0.86218 D31 -2.12975 -0.00001 0.00239 0.00060 0.00299 -2.12676 D32 -0.10177 0.00001 0.00232 0.00071 0.00303 -0.09874 D33 2.02242 -0.00001 0.00218 0.00048 0.00265 2.02507 D34 2.43723 -0.00001 0.00186 0.00045 0.00232 2.43955 D35 -1.81797 0.00000 0.00179 0.00057 0.00236 -1.81561 D36 0.30622 -0.00002 0.00165 0.00033 0.00198 0.30820 D37 0.19771 -0.00001 0.00239 0.00048 0.00287 0.20059 D38 2.22570 0.00001 0.00232 0.00059 0.00291 2.22861 D39 -1.93330 -0.00001 0.00218 0.00036 0.00254 -1.93076 D40 0.00056 0.00003 -0.00030 -0.00019 -0.00050 0.00006 D41 -2.92682 0.00001 -0.00083 -0.00101 -0.00183 -2.92866 D42 2.93312 0.00000 -0.00116 -0.00061 -0.00178 2.93133 D43 0.00573 -0.00003 -0.00169 -0.00142 -0.00312 0.00261 D44 0.35104 -0.00003 -0.00252 -0.00167 -0.00419 0.34685 D45 -1.76657 -0.00004 -0.00305 -0.00165 -0.00470 -1.77127 D46 2.46554 -0.00004 -0.00304 -0.00160 -0.00464 2.46090 D47 -2.54042 0.00001 -0.00150 -0.00114 -0.00264 -2.54306 D48 1.62516 0.00000 -0.00203 -0.00113 -0.00315 1.62201 D49 -0.42592 0.00000 -0.00201 -0.00108 -0.00309 -0.42901 D50 1.77234 -0.00001 0.00437 0.00039 0.00477 1.77711 D51 -2.45996 -0.00001 0.00434 0.00041 0.00476 -2.45520 D52 -0.34582 -0.00003 0.00341 0.00047 0.00388 -0.34194 D53 -1.62572 0.00002 0.00504 0.00137 0.00641 -1.61931 D54 0.42516 0.00001 0.00501 0.00139 0.00640 0.43157 D55 2.53931 -0.00001 0.00408 0.00145 0.00553 2.54483 D56 2.73799 0.00000 -0.00268 -0.00045 -0.00313 2.73486 D57 -1.52232 -0.00001 -0.00272 -0.00051 -0.00323 -1.52555 D58 0.59706 -0.00001 -0.00258 -0.00046 -0.00304 0.59402 D59 0.60799 0.00000 -0.00275 -0.00068 -0.00343 0.60456 D60 2.63087 -0.00001 -0.00279 -0.00074 -0.00353 2.62734 D61 -1.53294 -0.00001 -0.00265 -0.00069 -0.00334 -1.53628 D62 -1.41348 0.00000 -0.00278 -0.00060 -0.00337 -1.41685 D63 0.60939 0.00000 -0.00281 -0.00066 -0.00347 0.60592 D64 2.72878 -0.00001 -0.00268 -0.00060 -0.00328 2.72549 D65 3.01433 0.00001 0.00130 -0.00044 0.00087 3.01520 D66 0.98035 0.00000 0.00138 -0.00055 0.00083 0.98118 D67 -1.13781 0.00000 0.00114 -0.00044 0.00070 -1.13711 D68 0.87558 0.00000 0.00125 -0.00032 0.00093 0.87651 D69 -1.15839 0.00000 0.00133 -0.00044 0.00090 -1.15750 D70 3.00663 0.00000 0.00109 -0.00033 0.00076 3.00739 D71 -1.14789 0.00000 0.00150 -0.00051 0.00099 -1.14690 D72 3.10132 0.00000 0.00158 -0.00062 0.00096 3.10228 D73 0.98316 0.00000 0.00134 -0.00052 0.00082 0.98398 D74 0.61562 -0.00001 0.00128 0.00135 0.00263 0.61826 D75 2.74352 0.00001 0.00179 0.00137 0.00316 2.74668 D76 -1.49971 0.00001 0.00165 0.00147 0.00312 -1.49659 D77 2.74790 -0.00001 0.00108 0.00139 0.00247 2.75037 D78 -1.40739 0.00000 0.00159 0.00141 0.00300 -1.40439 D79 0.63256 0.00001 0.00145 0.00151 0.00296 0.63552 D80 -1.50218 -0.00001 0.00102 0.00146 0.00248 -1.49970 D81 0.62572 0.00000 0.00153 0.00147 0.00301 0.62872 D82 2.66568 0.00001 0.00139 0.00157 0.00296 2.66864 D83 -2.74957 0.00001 -0.00426 -0.00051 -0.00477 -2.75435 D84 1.50042 0.00000 -0.00450 -0.00038 -0.00488 1.49555 D85 -0.61758 0.00001 -0.00409 -0.00051 -0.00460 -0.62218 D86 1.40502 -0.00001 -0.00502 -0.00054 -0.00555 1.39947 D87 -0.62817 -0.00001 -0.00525 -0.00040 -0.00565 -0.63382 D88 -2.74618 0.00000 -0.00484 -0.00053 -0.00537 -2.75155 D89 -0.63485 0.00000 -0.00515 -0.00048 -0.00562 -0.64048 D90 -2.66804 -0.00001 -0.00539 -0.00034 -0.00573 -2.67377 D91 1.49714 0.00000 -0.00498 -0.00047 -0.00545 1.49169 D92 -0.98130 -0.00001 0.00016 -0.00111 -0.00094 -0.98224 D93 -3.00511 0.00000 0.00026 -0.00086 -0.00059 -3.00570 D94 1.13953 0.00000 0.00017 -0.00097 -0.00080 1.13874 D95 1.14940 0.00000 0.00030 -0.00106 -0.00076 1.14865 D96 -0.87441 0.00001 0.00040 -0.00080 -0.00040 -0.87481 D97 -3.01295 0.00000 0.00030 -0.00092 -0.00061 -3.01356 D98 -3.09958 -0.00001 0.00042 -0.00122 -0.00081 -3.10039 D99 1.15979 0.00000 0.00052 -0.00097 -0.00045 1.15934 D100 -0.97875 0.00000 0.00042 -0.00109 -0.00066 -0.97941 D101 -0.60098 -0.00001 0.00497 0.00226 0.00724 -0.59375 D102 1.52835 0.00001 0.00595 0.00217 0.00812 1.53647 D103 -2.73313 0.00000 0.00556 0.00217 0.00773 -2.72540 D104 1.51829 0.00000 0.00515 0.00225 0.00741 1.52570 D105 -2.63555 0.00001 0.00612 0.00216 0.00829 -2.62727 D106 -0.61385 0.00001 0.00574 0.00216 0.00790 -0.60595 D107 -2.74178 0.00000 0.00485 0.00224 0.00710 -2.73468 D108 -0.61244 0.00001 0.00582 0.00216 0.00798 -0.60446 D109 1.40926 0.00001 0.00544 0.00215 0.00759 1.41685 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.021466 0.001800 NO RMS Displacement 0.004804 0.001200 NO Predicted change in Energy=-1.215769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726714 -0.886423 -0.839761 2 6 0 -0.844363 -0.706595 -0.898993 3 6 0 -0.564405 0.778994 -0.621508 4 6 0 0.769447 0.626255 -0.571146 5 1 0 1.140947 -1.175991 -1.820479 6 1 0 -1.239998 -0.904405 -1.909402 7 6 0 -1.744761 -1.330043 0.163167 8 1 0 -2.471562 -2.009811 -0.317637 9 1 0 -1.141726 -1.962532 0.849229 10 6 0 -2.494739 -0.260449 0.984716 11 1 0 -3.405909 -0.706204 1.422997 12 1 0 -1.859791 0.051465 1.837260 13 6 0 -2.872311 0.985128 0.162614 14 1 0 -3.514850 1.651677 0.764476 15 1 0 -3.473107 0.678577 -0.714400 16 6 0 -1.621031 1.757079 -0.315218 17 1 0 -1.865878 2.374891 -1.201966 18 1 0 -1.280568 2.465450 0.466625 19 6 0 1.992977 1.343273 -0.176149 20 1 0 2.435202 1.887243 -1.034217 21 1 0 1.762561 2.112853 0.588001 22 6 0 3.000067 0.312017 0.382496 23 1 0 3.731885 0.820203 1.034795 24 1 0 3.577238 -0.128828 -0.452115 25 6 0 2.292161 -0.809806 1.163797 26 1 0 1.683244 -0.356049 1.970381 27 1 0 3.044577 -1.446250 1.663581 28 6 0 1.382426 -1.688814 0.279717 29 1 0 1.970414 -2.518780 -0.152640 30 1 0 0.603492 -2.163612 0.913948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582443 0.000000 3 C 2.118546 1.536994 0.000000 4 C 1.536936 2.118573 1.343513 0.000000 5 H 1.103289 2.238509 2.857924 2.224171 0.000000 6 H 2.238841 1.102988 2.224619 2.858621 2.398033 7 C 2.703858 1.525643 2.541061 3.269182 3.505123 8 H 3.429807 2.164283 3.392199 4.185361 4.000501 9 H 2.738935 2.173035 3.164227 3.517366 3.599525 10 C 3.754773 2.543845 2.717828 3.723152 4.682473 11 H 4.714989 3.457334 3.802625 4.815148 5.604885 12 H 3.838761 3.015432 2.872780 3.611606 4.887754 13 C 4.178569 2.846315 2.446174 3.732237 4.970848 14 H 5.196767 3.931931 3.374559 4.603322 6.029440 15 H 4.483686 2.977092 2.911917 4.245294 5.094343 16 C 3.574235 2.648338 1.472047 2.656811 4.300841 17 H 4.181972 3.260497 2.139544 3.224996 4.693859 18 H 4.119572 3.480956 2.130975 2.943156 4.935046 19 C 2.648650 3.574207 2.656494 1.472129 3.126735 20 H 3.263428 4.183518 3.224312 2.139922 3.417120 21 H 3.479532 4.117826 2.942255 2.130698 4.123552 22 C 2.845752 4.178447 3.732500 2.446190 3.244010 23 H 3.931614 5.197374 4.604688 3.375308 4.341699 24 H 2.974846 4.481525 4.243353 2.909985 2.984039 25 C 2.543765 3.755467 3.724456 2.718631 3.219518 26 H 3.015483 3.839919 3.613604 2.873900 3.916249 27 H 3.457256 4.715689 4.816440 3.803353 3.979387 28 C 1.525458 2.704200 3.269929 2.541506 2.175345 29 H 2.164143 3.429872 4.185745 3.392449 2.296255 30 H 2.172991 2.739696 3.518599 3.164869 2.956576 6 7 8 9 10 6 H 0.000000 7 C 2.175200 0.000000 8 H 2.296168 1.105213 0.000000 9 H 2.956237 1.111024 1.769823 0.000000 10 C 3.219468 1.543193 2.181038 2.178552 0.000000 11 H 3.979364 2.176181 2.366897 2.652187 1.104997 12 H 3.916032 2.173565 3.044126 2.355421 1.107827 13 C 3.244692 2.575148 3.059558 3.486411 1.539440 14 H 4.342595 3.519296 3.958018 4.324512 2.178384 15 H 2.986744 2.791390 2.896195 3.854313 2.173930 16 C 3.125717 3.126417 3.861718 3.926981 2.554137 17 H 3.412619 3.950290 4.513811 4.852322 3.481675 18 H 4.123478 3.835796 4.696966 4.446649 3.028722 19 C 4.302133 4.607867 5.585275 4.669701 4.905011 20 H 4.697482 5.408950 6.306888 5.582342 5.743952 21 H 4.935203 4.933085 5.978656 5.011176 4.890251 22 C 4.970979 5.025719 5.984964 4.748248 5.557273 23 H 6.030107 5.947852 6.951317 5.615170 6.319903 24 H 5.092246 5.490461 6.335942 5.227293 6.241051 25 C 4.682910 4.191496 5.131053 3.635837 4.821646 26 H 4.888635 3.995735 5.023182 3.437764 4.293741 27 H 5.605121 5.020209 5.888175 4.295911 5.705349 28 C 3.504946 3.149856 3.913194 2.602039 4.191618 29 H 3.999895 3.913483 4.474083 3.316409 5.131396 30 H 3.599356 2.602460 3.316084 1.757956 3.636767 11 12 13 14 15 11 H 0.000000 12 H 1.770920 0.000000 13 C 2.175752 2.168263 0.000000 14 H 2.450535 2.539836 1.104256 0.000000 15 H 2.547665 3.083347 1.106382 1.770802 0.000000 16 C 3.503562 2.756681 1.545941 2.182521 2.180068 17 H 4.330736 3.825603 2.192356 2.666279 2.387129 18 H 3.935875 2.835747 2.194863 2.396447 3.065120 19 C 5.992128 4.535020 4.890201 5.596075 5.532596 20 H 6.847076 5.482921 5.515062 6.220443 6.039145 21 H 5.946208 4.351023 4.789025 5.300462 5.582618 22 C 6.569319 5.079611 5.914918 6.662188 6.575677 23 H 7.309496 5.701031 6.663581 7.299287 7.415636 24 H 7.253534 5.902121 6.573848 7.412693 7.101273 25 C 5.704903 4.293488 5.558410 6.319789 6.243495 26 H 5.130470 3.568877 5.081324 5.701347 5.904782 27 H 6.497255 5.130900 6.570697 7.309694 7.256024 28 C 5.020036 3.995808 5.026576 5.947872 5.492633 29 H 5.888371 5.023577 5.985711 6.951398 6.338027 30 H 4.296332 3.439017 4.749765 5.616005 5.229552 16 17 18 19 20 16 C 0.000000 17 H 1.108135 0.000000 18 H 1.108595 1.770590 0.000000 19 C 3.640279 4.123991 3.519736 0.000000 20 H 4.121520 4.331885 4.048925 1.108037 0.000000 21 H 3.520096 4.054407 3.065891 1.108725 1.770575 22 C 4.891785 5.517553 4.792514 1.545899 2.192598 23 H 5.599463 6.225360 5.306066 2.182610 2.664728 24 H 5.531491 6.038079 5.583247 2.180166 2.389065 25 C 4.908101 5.747035 4.896707 2.553569 3.482212 26 H 4.539549 5.487995 4.359624 2.755217 3.824318 27 H 5.995403 6.850186 5.953232 3.503128 4.331469 28 C 4.609651 5.409303 4.938054 3.126362 3.952587 29 H 5.586401 6.306047 5.982886 3.862190 4.517327 30 H 4.672384 5.583268 5.017768 3.926477 4.853857 21 22 23 24 25 21 H 0.000000 22 C 2.194690 0.000000 23 H 2.397667 1.104221 0.000000 24 H 3.065947 1.106367 1.770728 0.000000 25 C 3.025550 1.539496 2.178619 2.174012 0.000000 26 H 2.830679 2.168343 2.540831 3.083396 1.107814 27 H 3.932894 2.175927 2.450423 2.548627 1.104977 28 C 3.833043 2.575005 3.519271 2.790401 1.543331 29 H 4.695080 3.059406 3.957473 2.895417 2.181082 30 H 4.442728 3.486366 4.324881 3.853523 2.178719 26 27 28 29 30 26 H 0.000000 27 H 1.770844 0.000000 28 C 2.173728 2.176388 0.000000 29 H 3.044189 2.367025 1.105218 0.000000 30 H 2.355673 2.652443 1.111044 1.769810 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791323 -0.616089 1.022564 2 6 0 0.791120 -0.616647 1.022728 3 6 0 0.672170 0.816930 0.481379 4 6 0 -0.671343 0.817327 0.481179 5 1 0 -1.198904 -0.672348 2.046263 6 1 0 1.199129 -0.674262 2.045856 7 6 0 1.574223 -1.524319 0.079082 8 1 0 2.236258 -2.187553 0.665023 9 1 0 0.877786 -2.194080 -0.469343 10 6 0 2.410001 -0.717669 -0.936908 11 1 0 3.247384 -1.340415 -1.300221 12 1 0 1.783319 -0.491669 -1.822049 13 6 0 2.957584 0.602057 -0.363889 14 1 0 3.648965 1.067673 -1.088165 15 1 0 3.551887 0.389775 0.544859 16 6 0 1.821214 1.590868 -0.016254 17 1 0 2.167883 2.325153 0.737808 18 1 0 1.534732 2.181694 -0.909471 19 6 0 -1.819063 1.591503 -0.019372 20 1 0 -2.163994 2.330219 0.731006 21 1 0 -1.531151 2.177399 -0.915533 22 6 0 -2.957333 0.603487 -0.362839 23 1 0 -3.650322 1.068813 -1.085710 24 1 0 -3.549384 0.392511 0.547662 25 6 0 -2.411645 -0.717126 -0.935774 26 1 0 -1.785558 -0.492256 -1.821606 27 1 0 -3.249871 -1.339327 -1.298015 28 6 0 -1.575633 -1.523775 0.080233 29 1 0 -2.237825 -2.186052 0.667087 30 1 0 -0.880169 -2.194554 -0.468223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7381542 0.7183122 0.6065779 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 420.3157423402 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Reactants_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 -0.000052 -0.000272 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108347389240E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014516 0.000027776 -0.000155576 2 6 0.000003538 -0.000001801 0.000137985 3 6 -0.000032982 -0.000043781 -0.000094377 4 6 0.000014842 0.000000861 0.000112056 5 1 -0.000011565 -0.000010604 0.000057364 6 1 0.000003258 0.000000134 -0.000052098 7 6 0.000014813 0.000001657 -0.000042433 8 1 -0.000002604 -0.000002541 -0.000001193 9 1 0.000003920 -0.000008106 0.000001246 10 6 -0.000001980 0.000010599 0.000024350 11 1 -0.000001839 0.000002098 0.000006053 12 1 -0.000002832 0.000003533 -0.000000098 13 6 -0.000013820 0.000011080 -0.000011384 14 1 -0.000004888 -0.000001891 -0.000006481 15 1 0.000001003 -0.000002868 0.000002336 16 6 -0.000003638 0.000009118 -0.000003703 17 1 0.000007067 0.000010291 0.000017502 18 1 0.000011162 -0.000003401 0.000015506 19 6 -0.000013885 0.000019051 -0.000000823 20 1 0.000009235 -0.000009492 -0.000008809 21 1 0.000008068 -0.000003974 -0.000018869 22 6 -0.000029182 -0.000011575 0.000006561 23 1 -0.000003492 0.000001253 0.000006611 24 1 0.000001706 0.000002719 -0.000005476 25 6 -0.000009836 -0.000014128 -0.000027169 26 1 0.000001897 -0.000001704 -0.000002820 27 1 0.000000949 -0.000002298 -0.000009685 28 6 0.000034700 0.000015528 0.000056094 29 1 0.000002163 -0.000006771 0.000001079 30 1 -0.000000293 0.000009239 -0.000003749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155576 RMS 0.000031239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052551 RMS 0.000009640 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.61D-06 DEPred=-1.22D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 5.9080D-01 1.3307D-01 Trust test= 1.33D+00 RLast= 4.44D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00368 0.00475 0.00498 0.00704 Eigenvalues --- 0.01206 0.01374 0.02138 0.02180 0.02549 Eigenvalues --- 0.02606 0.02847 0.03253 0.03793 0.03886 Eigenvalues --- 0.04161 0.04229 0.04661 0.04711 0.04836 Eigenvalues --- 0.04868 0.05078 0.05232 0.05417 0.05573 Eigenvalues --- 0.05908 0.05978 0.06975 0.07043 0.07286 Eigenvalues --- 0.07796 0.08129 0.08137 0.08240 0.08285 Eigenvalues --- 0.08389 0.08462 0.08714 0.08941 0.08945 Eigenvalues --- 0.09105 0.09269 0.10889 0.11828 0.12195 Eigenvalues --- 0.12218 0.13052 0.17879 0.18673 0.18879 Eigenvalues --- 0.20619 0.21661 0.23799 0.24935 0.25691 Eigenvalues --- 0.27148 0.27261 0.27356 0.27507 0.28455 Eigenvalues --- 0.28939 0.29414 0.29554 0.32224 0.32529 Eigenvalues --- 0.32661 0.32773 0.32806 0.32828 0.32832 Eigenvalues --- 0.32840 0.32984 0.32999 0.33092 0.33118 Eigenvalues --- 0.33134 0.33151 0.33215 0.33233 0.33354 Eigenvalues --- 0.34339 0.34545 0.36245 0.50147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.14931403D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37849 -0.43195 -0.12789 0.38068 -0.19933 Iteration 1 RMS(Cart)= 0.00108263 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99038 0.00001 0.00002 0.00002 0.00004 2.99043 R2 2.90439 0.00000 -0.00002 0.00000 -0.00002 2.90437 R3 2.08491 -0.00005 -0.00021 -0.00003 -0.00024 2.08468 R4 2.88270 0.00003 0.00007 0.00005 0.00012 2.88282 R5 2.90450 -0.00002 -0.00001 -0.00005 -0.00006 2.90443 R6 2.08435 0.00005 0.00009 0.00010 0.00019 2.08454 R7 2.88305 -0.00002 -0.00011 0.00000 -0.00011 2.88294 R8 2.53887 0.00001 0.00002 0.00000 0.00002 2.53889 R9 2.78176 0.00001 0.00003 0.00002 0.00004 2.78181 R10 2.78192 -0.00001 -0.00004 -0.00003 -0.00007 2.78186 R11 2.08855 0.00000 -0.00001 0.00001 0.00000 2.08855 R12 2.09953 0.00001 0.00007 0.00001 0.00008 2.09961 R13 2.91621 0.00003 -0.00006 0.00017 0.00012 2.91633 R14 2.08814 0.00000 0.00004 -0.00001 0.00003 2.08818 R15 2.09349 0.00000 0.00001 0.00000 0.00000 2.09349 R16 2.90912 0.00001 -0.00001 0.00003 0.00002 2.90914 R17 2.08674 0.00000 0.00006 -0.00005 0.00002 2.08676 R18 2.09076 0.00000 0.00002 -0.00001 0.00000 2.09076 R19 2.92141 0.00000 -0.00006 0.00003 -0.00003 2.92138 R20 2.09407 -0.00001 -0.00004 0.00000 -0.00004 2.09403 R21 2.09494 0.00001 0.00010 -0.00002 0.00008 2.09503 R22 2.09389 0.00001 -0.00012 0.00009 -0.00003 2.09386 R23 2.09519 -0.00002 0.00009 -0.00009 0.00000 2.09518 R24 2.92133 -0.00001 0.00001 -0.00005 -0.00004 2.92128 R25 2.08668 0.00000 -0.00007 0.00006 -0.00001 2.08666 R26 2.09073 0.00000 0.00000 0.00002 0.00002 2.09075 R27 2.90923 -0.00002 0.00001 -0.00006 -0.00005 2.90917 R28 2.09346 0.00000 -0.00001 -0.00001 -0.00002 2.09345 R29 2.08810 0.00000 0.00000 0.00000 -0.00001 2.08810 R30 2.91647 -0.00004 0.00005 -0.00018 -0.00013 2.91634 R31 2.08856 0.00001 -0.00011 0.00009 -0.00002 2.08854 R32 2.09957 -0.00001 0.00016 -0.00011 0.00005 2.09961 A1 1.49302 0.00000 0.00000 -0.00004 -0.00003 1.49299 A2 1.94906 0.00001 0.00028 0.00004 0.00032 1.94938 A3 2.11064 0.00000 -0.00028 0.00000 -0.00028 2.11036 A4 1.98584 0.00001 0.00032 0.00013 0.00044 1.98629 A5 1.95788 -0.00001 -0.00037 -0.00004 -0.00041 1.95747 A6 1.93146 -0.00001 0.00006 -0.00007 -0.00001 1.93145 A7 1.49296 0.00000 -0.00001 0.00003 0.00002 1.49298 A8 1.94983 -0.00001 -0.00019 -0.00014 -0.00033 1.94950 A9 2.10998 0.00001 0.00018 0.00010 0.00028 2.11027 A10 1.98675 -0.00001 -0.00028 -0.00004 -0.00032 1.98643 A11 1.95712 0.00000 0.00030 -0.00002 0.00028 1.95740 A12 1.93135 0.00001 -0.00002 0.00006 0.00003 1.93138 A13 1.64859 0.00001 0.00000 -0.00001 -0.00001 1.64859 A14 2.15201 0.00002 0.00015 0.00006 0.00020 2.15221 A15 2.46605 -0.00003 -0.00027 -0.00008 -0.00035 2.46570 A16 1.64861 -0.00001 0.00000 0.00002 0.00002 1.64863 A17 2.15242 0.00000 0.00001 -0.00005 -0.00004 2.15238 A18 2.46520 0.00001 0.00004 0.00014 0.00018 2.46539 A19 1.91407 0.00000 0.00002 -0.00003 -0.00001 1.91407 A20 1.92007 0.00000 -0.00005 0.00003 -0.00002 1.92005 A21 1.95436 0.00000 0.00001 0.00000 0.00002 1.95438 A22 1.84983 0.00000 0.00000 -0.00004 -0.00003 1.84980 A23 1.91591 0.00000 0.00006 -0.00004 0.00001 1.91592 A24 1.90669 0.00000 -0.00005 0.00007 0.00002 1.90672 A25 1.90954 0.00000 -0.00002 0.00007 0.00005 1.90959 A26 1.90318 0.00000 -0.00001 0.00006 0.00005 1.90322 A27 1.97762 0.00000 0.00004 -0.00008 -0.00003 1.97759 A28 1.85559 0.00000 0.00003 -0.00004 -0.00001 1.85557 A29 1.91343 0.00000 -0.00004 0.00003 -0.00001 1.91341 A30 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A31 1.91776 0.00000 0.00000 0.00003 0.00004 1.91779 A32 1.90956 0.00001 -0.00002 0.00003 0.00001 1.90957 A33 1.95041 -0.00001 -0.00002 -0.00013 -0.00015 1.95027 A34 1.85805 0.00000 0.00004 -0.00003 0.00000 1.85805 A35 1.91561 0.00001 -0.00001 0.00006 0.00005 1.91566 A36 1.91014 0.00000 0.00001 0.00005 0.00005 1.91019 A37 1.88968 0.00000 0.00006 -0.00006 0.00000 1.88969 A38 1.94179 0.00000 0.00009 0.00012 0.00021 1.94200 A39 1.92929 0.00000 -0.00012 -0.00013 -0.00025 1.92904 A40 1.92505 0.00000 0.00002 0.00012 0.00014 1.92519 A41 1.92800 0.00000 -0.00004 -0.00003 -0.00008 1.92793 A42 1.85039 0.00000 -0.00002 -0.00001 -0.00003 1.85036 A43 1.94232 0.00001 0.00003 -0.00002 0.00001 1.94234 A44 1.92866 0.00000 -0.00001 0.00010 0.00009 1.92875 A45 1.88967 -0.00001 -0.00007 -0.00006 -0.00012 1.88954 A46 1.85033 0.00000 0.00000 0.00002 0.00002 1.85036 A47 1.92553 -0.00001 0.00004 -0.00008 -0.00004 1.92549 A48 1.92768 0.00001 0.00001 0.00004 0.00005 1.92773 A49 1.91582 -0.00001 0.00001 -0.00002 -0.00002 1.91580 A50 1.91034 -0.00001 0.00001 -0.00007 -0.00006 1.91028 A51 1.94975 0.00001 0.00003 0.00009 0.00013 1.94987 A52 1.85800 0.00000 -0.00006 0.00005 -0.00001 1.85799 A53 1.91805 0.00000 0.00002 -0.00006 -0.00004 1.91800 A54 1.90962 0.00000 -0.00002 0.00001 -0.00001 1.90961 A55 1.90052 -0.00001 0.00000 -0.00001 -0.00001 1.90051 A56 1.91362 0.00000 -0.00002 -0.00007 -0.00009 1.91353 A57 1.97726 0.00000 0.00009 0.00012 0.00022 1.97748 A58 1.85551 0.00000 -0.00002 0.00004 0.00002 1.85553 A59 1.90325 0.00000 -0.00004 0.00000 -0.00004 1.90321 A60 1.90968 -0.00001 -0.00002 -0.00009 -0.00011 1.90956 A61 1.95431 0.00000 0.00013 -0.00003 0.00011 1.95442 A62 1.91410 0.00000 -0.00005 0.00015 0.00010 1.91420 A63 1.92021 0.00000 0.00002 -0.00016 -0.00014 1.92007 A64 1.91580 0.00000 0.00001 0.00008 0.00009 1.91589 A65 1.90674 0.00000 -0.00005 -0.00009 -0.00014 1.90660 A66 1.84978 0.00000 -0.00007 0.00004 -0.00003 1.84975 D1 0.00005 0.00001 -0.00024 0.00023 -0.00001 0.00004 D2 1.98804 0.00000 -0.00056 0.00019 -0.00037 1.98766 D3 -1.97545 0.00001 -0.00063 0.00023 -0.00040 -1.97585 D4 -1.98690 -0.00001 -0.00061 0.00011 -0.00050 -1.98741 D5 0.00108 -0.00001 -0.00093 0.00007 -0.00087 0.00021 D6 2.32078 -0.00001 -0.00100 0.00010 -0.00090 2.31988 D7 1.97660 0.00000 -0.00073 0.00017 -0.00056 1.97604 D8 -2.31861 -0.00001 -0.00105 0.00012 -0.00092 -2.31953 D9 0.00109 0.00000 -0.00111 0.00016 -0.00095 0.00014 D10 -0.00006 -0.00001 0.00028 -0.00027 0.00001 -0.00005 D11 2.98259 0.00000 0.00051 0.00027 0.00078 2.98337 D12 1.95023 0.00000 0.00061 -0.00023 0.00038 1.95062 D13 -1.35030 0.00001 0.00085 0.00030 0.00115 -1.34915 D14 -2.12355 -0.00001 0.00064 -0.00025 0.00039 -2.12316 D15 0.85910 0.00000 0.00087 0.00029 0.00116 0.86026 D16 -2.02585 0.00000 -0.00064 -0.00047 -0.00111 -2.02696 D17 2.12615 0.00000 -0.00071 -0.00066 -0.00137 2.12478 D18 0.09809 0.00000 -0.00060 -0.00071 -0.00131 0.09678 D19 -0.30807 0.00000 -0.00103 -0.00054 -0.00157 -0.30964 D20 -2.43926 0.00000 -0.00109 -0.00073 -0.00182 -2.44108 D21 1.81586 0.00000 -0.00098 -0.00078 -0.00176 1.81410 D22 1.93037 0.00000 -0.00085 -0.00045 -0.00130 1.92907 D23 -0.20082 0.00000 -0.00092 -0.00064 -0.00156 -0.20238 D24 -2.22888 0.00000 -0.00081 -0.00069 -0.00150 -2.23038 D25 -0.00006 -0.00001 0.00028 -0.00027 0.00001 -0.00005 D26 -2.98481 0.00000 0.00088 -0.00007 0.00081 -2.98401 D27 -1.95126 0.00000 0.00051 -0.00012 0.00040 -1.95087 D28 1.34717 0.00001 0.00112 0.00008 0.00119 1.34836 D29 2.12257 0.00000 0.00052 -0.00015 0.00037 2.12294 D30 -0.86218 0.00001 0.00112 0.00005 0.00117 -0.86101 D31 -2.12676 0.00000 0.00003 0.00047 0.00050 -2.12626 D32 -0.09874 0.00000 0.00001 0.00043 0.00044 -0.09829 D33 2.02507 0.00000 -0.00007 0.00054 0.00048 2.02555 D34 2.43955 0.00000 -0.00026 0.00040 0.00014 2.43969 D35 -1.81561 -0.00001 -0.00027 0.00036 0.00009 -1.81552 D36 0.30820 -0.00001 -0.00035 0.00048 0.00012 0.30832 D37 0.20059 0.00000 -0.00011 0.00042 0.00032 0.20091 D38 2.22861 0.00000 -0.00012 0.00038 0.00026 2.22888 D39 -1.93076 0.00000 -0.00020 0.00049 0.00029 -1.93047 D40 0.00006 0.00001 -0.00029 0.00028 -0.00001 0.00005 D41 -2.92866 0.00000 -0.00059 -0.00040 -0.00099 -2.92965 D42 2.93133 0.00001 -0.00101 0.00005 -0.00096 2.93037 D43 0.00261 -0.00001 -0.00131 -0.00063 -0.00194 0.00067 D44 0.34685 -0.00001 -0.00120 -0.00066 -0.00187 0.34498 D45 -1.77127 -0.00002 -0.00133 -0.00085 -0.00218 -1.77345 D46 2.46090 -0.00001 -0.00129 -0.00082 -0.00211 2.45879 D47 -2.54306 0.00000 -0.00031 -0.00038 -0.00069 -2.54374 D48 1.62201 0.00000 -0.00044 -0.00056 -0.00100 1.62101 D49 -0.42901 0.00000 -0.00040 -0.00054 -0.00093 -0.42994 D50 1.77711 -0.00002 -0.00034 -0.00012 -0.00046 1.77664 D51 -2.45520 -0.00001 -0.00033 -0.00004 -0.00037 -2.45558 D52 -0.34194 -0.00001 -0.00037 0.00003 -0.00034 -0.34228 D53 -1.61931 0.00000 0.00002 0.00070 0.00073 -1.61858 D54 0.43157 0.00001 0.00004 0.00078 0.00082 0.43238 D55 2.54483 0.00001 0.00000 0.00085 0.00085 2.54568 D56 2.73486 0.00000 -0.00007 -0.00036 -0.00044 2.73442 D57 -1.52555 0.00000 -0.00006 -0.00034 -0.00040 -1.52595 D58 0.59402 0.00000 -0.00003 -0.00040 -0.00044 0.59358 D59 0.60456 0.00000 -0.00015 -0.00030 -0.00045 0.60411 D60 2.62734 0.00000 -0.00013 -0.00028 -0.00041 2.62693 D61 -1.53628 0.00000 -0.00011 -0.00034 -0.00045 -1.53673 D62 -1.41685 0.00000 -0.00016 -0.00027 -0.00043 -1.41728 D63 0.60592 0.00000 -0.00014 -0.00025 -0.00039 0.60554 D64 2.72549 0.00000 -0.00012 -0.00031 -0.00043 2.72507 D65 3.01520 0.00000 -0.00004 -0.00025 -0.00028 3.01491 D66 0.98118 0.00000 -0.00007 -0.00024 -0.00032 0.98087 D67 -1.13711 0.00000 -0.00006 -0.00023 -0.00029 -1.13740 D68 0.87651 0.00000 -0.00001 -0.00031 -0.00032 0.87619 D69 -1.15750 0.00000 -0.00005 -0.00030 -0.00035 -1.15785 D70 3.00739 0.00000 -0.00003 -0.00029 -0.00033 3.00706 D71 -1.14690 0.00000 -0.00002 -0.00025 -0.00028 -1.14717 D72 3.10228 0.00000 -0.00006 -0.00025 -0.00031 3.10197 D73 0.98398 0.00000 -0.00005 -0.00024 -0.00028 0.98370 D74 0.61826 0.00001 0.00061 0.00075 0.00137 0.61963 D75 2.74668 0.00001 0.00078 0.00093 0.00172 2.74840 D76 -1.49659 0.00001 0.00075 0.00097 0.00172 -1.49487 D77 2.75037 0.00000 0.00060 0.00075 0.00135 2.75172 D78 -1.40439 0.00000 0.00077 0.00093 0.00170 -1.40269 D79 0.63552 0.00001 0.00073 0.00097 0.00170 0.63722 D80 -1.49970 0.00000 0.00064 0.00077 0.00141 -1.49828 D81 0.62872 0.00001 0.00081 0.00095 0.00176 0.63049 D82 2.66864 0.00001 0.00078 0.00099 0.00177 2.67041 D83 -2.75435 0.00000 -0.00001 -0.00002 -0.00003 -2.75438 D84 1.49555 0.00000 0.00005 -0.00002 0.00002 1.49557 D85 -0.62218 0.00000 0.00004 -0.00005 -0.00001 -0.62219 D86 1.39947 0.00000 -0.00003 0.00009 0.00006 1.39952 D87 -0.63382 0.00001 0.00003 0.00008 0.00011 -0.63371 D88 -2.75155 0.00000 0.00002 0.00006 0.00008 -2.75147 D89 -0.64048 0.00000 -0.00007 0.00009 0.00002 -0.64045 D90 -2.67377 0.00001 0.00000 0.00008 0.00008 -2.67369 D91 1.49169 0.00000 -0.00001 0.00006 0.00005 1.49174 D92 -0.98224 0.00000 -0.00041 -0.00026 -0.00067 -0.98291 D93 -3.00570 0.00000 -0.00037 -0.00027 -0.00064 -3.00634 D94 1.13874 0.00000 -0.00040 -0.00018 -0.00058 1.13816 D95 1.14865 0.00000 -0.00036 -0.00027 -0.00063 1.14801 D96 -0.87481 0.00000 -0.00033 -0.00028 -0.00060 -0.87542 D97 -3.01356 0.00000 -0.00035 -0.00019 -0.00054 -3.01411 D98 -3.10039 0.00000 -0.00044 -0.00024 -0.00068 -3.10106 D99 1.15934 0.00000 -0.00040 -0.00025 -0.00065 1.15869 D100 -0.97941 0.00000 -0.00042 -0.00016 -0.00059 -0.98000 D101 -0.59375 0.00001 0.00091 0.00054 0.00145 -0.59230 D102 1.53647 0.00001 0.00094 0.00077 0.00171 1.53818 D103 -2.72540 0.00001 0.00084 0.00081 0.00165 -2.72375 D104 1.52570 0.00000 0.00095 0.00061 0.00155 1.52725 D105 -2.62727 0.00000 0.00098 0.00084 0.00182 -2.62545 D106 -0.60595 0.00000 0.00087 0.00088 0.00175 -0.60420 D107 -2.73468 0.00001 0.00089 0.00061 0.00150 -2.73319 D108 -0.60446 0.00000 0.00092 0.00084 0.00176 -0.60271 D109 1.41685 0.00000 0.00081 0.00088 0.00169 1.41855 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004922 0.001800 NO RMS Displacement 0.001083 0.001200 YES Predicted change in Energy=-1.772452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726776 -0.886456 -0.839421 2 6 0 -0.844318 -0.706610 -0.898744 3 6 0 -0.564400 0.778951 -0.621253 4 6 0 0.769459 0.626218 -0.570825 5 1 0 1.141273 -1.176503 -1.819743 6 1 0 -1.239550 -0.904148 -1.909475 7 6 0 -1.745134 -1.330288 0.162842 8 1 0 -2.471539 -2.010163 -0.318412 9 1 0 -1.142319 -1.962773 0.849168 10 6 0 -2.495785 -0.260878 0.984133 11 1 0 -3.407365 -0.706692 1.421545 12 1 0 -1.861556 0.050807 1.837297 13 6 0 -2.872603 0.984958 0.162057 14 1 0 -3.515867 1.651259 0.763435 15 1 0 -3.472395 0.678661 -0.715734 16 6 0 -1.620770 1.757056 -0.314036 17 1 0 -1.864853 2.376587 -1.199766 18 1 0 -1.280212 2.463878 0.469230 19 6 0 1.993156 1.343358 -0.176697 20 1 0 2.434971 1.887006 -1.035159 21 1 0 1.763222 2.113182 0.587351 22 6 0 3.000441 0.312155 0.381632 23 1 0 3.732656 0.820442 1.033397 24 1 0 3.577123 -0.128874 -0.453235 25 6 0 2.293046 -0.809492 1.163591 26 1 0 1.685166 -0.355605 1.970872 27 1 0 3.045874 -1.446146 1.662480 28 6 0 1.382117 -1.688352 0.280717 29 1 0 1.968925 -2.519543 -0.150857 30 1 0 0.602810 -2.161481 0.915777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582467 0.000000 3 C 2.118564 1.536960 0.000000 4 C 1.536928 2.118546 1.343522 0.000000 5 H 1.103163 2.238663 2.858234 2.224375 0.000000 6 H 2.238697 1.103089 2.224447 2.858342 2.398030 7 C 2.704044 1.525585 2.541225 3.269459 3.505088 8 H 3.429779 2.164228 3.392351 4.185485 4.000175 9 H 2.739216 2.173004 3.164360 3.517690 3.599458 10 C 3.755209 2.543865 2.718227 3.723796 4.682765 11 H 4.715443 3.457304 3.802974 4.815813 5.605068 12 H 3.839627 3.015688 2.873547 3.612809 4.888478 13 C 4.178598 2.846163 2.446184 3.732349 4.970981 14 H 5.197034 3.931865 3.374825 4.603801 6.029760 15 H 4.483071 2.976450 2.911257 4.244653 5.093761 16 C 3.574235 2.648474 1.472070 2.656677 4.301373 17 H 4.182564 3.261627 2.139696 3.224742 4.695276 18 H 4.118896 3.480424 2.130850 2.942765 4.935115 19 C 2.648583 3.574211 2.656554 1.472095 3.126501 20 H 3.263178 4.183203 3.224179 2.139888 3.416769 21 H 3.479616 4.118127 2.942571 2.130728 4.123464 22 C 2.845557 4.178447 3.732529 2.446036 3.243249 23 H 3.931445 5.197475 4.604810 3.375172 4.340906 24 H 2.974483 4.481227 4.243181 2.909805 2.982991 25 C 2.543852 3.755911 3.724758 2.718599 3.218938 26 H 3.016299 3.841379 3.614814 2.874495 3.916434 27 H 3.457018 4.715970 4.816697 3.803210 3.978202 28 C 1.525522 2.704063 3.269566 2.541201 2.175299 29 H 2.164261 3.429344 4.185579 3.392772 2.296507 30 H 2.172964 2.739218 3.517240 3.163704 2.956890 6 7 8 9 10 6 H 0.000000 7 C 2.175249 0.000000 8 H 2.296203 1.105215 0.000000 9 H 2.956392 1.111065 1.769835 0.000000 10 C 3.219456 1.543254 2.181103 2.178654 0.000000 11 H 3.979210 2.176285 2.366909 2.652506 1.105015 12 H 3.916265 2.173654 3.044135 2.355462 1.107828 13 C 3.244508 2.575180 3.059813 3.486420 1.539451 14 H 4.342370 3.519350 3.958159 4.324616 2.178426 15 H 2.985951 2.791272 2.896438 3.854263 2.173948 16 C 3.126142 3.126431 3.862094 3.926714 2.554007 17 H 3.414369 3.951197 4.515355 4.852858 3.481913 18 H 4.123529 3.834804 4.696454 4.445065 3.027712 19 C 4.301650 4.608523 5.585668 4.670557 4.906291 20 H 4.696496 5.409201 6.306781 5.582874 5.744850 21 H 4.935085 4.934192 5.979597 5.012397 4.892110 22 C 4.970522 5.026527 5.985465 4.749352 5.558766 23 H 6.029721 5.948923 6.952104 5.616547 6.321800 24 H 5.091367 5.490843 6.335908 5.228056 6.242088 25 C 4.683154 4.192806 5.132175 3.637396 4.823493 26 H 4.889985 3.998242 5.025593 3.440331 4.296857 27 H 5.605130 5.021563 5.889304 4.297597 5.707452 28 C 3.505004 3.149889 3.913206 2.602157 4.191730 29 H 3.999568 3.912412 4.472725 3.315099 5.130634 30 H 3.599614 2.602044 3.316284 1.757667 3.635691 11 12 13 14 15 11 H 0.000000 12 H 1.770927 0.000000 13 C 2.175767 2.168244 0.000000 14 H 2.450472 2.539955 1.104264 0.000000 15 H 2.547822 3.083338 1.106385 1.770813 0.000000 16 C 3.503458 2.756355 1.545926 2.182552 2.180095 17 H 4.330961 3.825312 2.192431 2.665728 2.387767 18 H 3.934997 2.834163 2.194827 2.396886 3.065421 19 C 5.993556 4.537143 4.890687 5.597141 5.532146 20 H 6.848033 5.484776 5.515193 6.221173 6.038137 21 H 5.948323 4.353707 4.790056 5.302184 5.582792 22 C 6.571108 5.081956 5.915533 6.663426 6.575420 23 H 7.311819 5.703840 6.664514 7.300974 7.415681 24 H 7.254774 5.904070 6.574052 7.413478 7.100473 25 C 5.707171 4.295895 5.559411 6.321305 6.243939 26 H 5.134092 3.572429 5.083521 5.704047 5.906606 27 H 6.499934 5.133644 6.571903 7.311542 7.256621 28 C 5.020387 3.996127 5.026262 5.947795 5.491990 29 H 5.887561 5.023150 5.984968 6.950861 6.336841 30 H 4.295779 3.437515 4.748333 5.614596 5.228339 16 17 18 19 20 16 C 0.000000 17 H 1.108113 0.000000 18 H 1.108640 1.770586 0.000000 19 C 3.640119 4.122920 3.519620 0.000000 20 H 4.121400 4.330736 4.049512 1.108021 0.000000 21 H 3.520046 4.052912 3.065849 1.108724 1.770576 22 C 4.891552 5.516683 4.791824 1.545876 2.192534 23 H 5.599284 6.224204 5.305470 2.182573 2.664670 24 H 5.531202 6.037362 5.582741 2.180112 2.388915 25 C 4.908004 5.746711 4.895433 2.553638 3.482204 26 H 4.540193 5.488211 4.358656 2.755610 3.824622 27 H 5.995388 6.849889 5.952071 3.503158 4.331323 28 C 4.608893 5.409101 4.936045 3.126317 3.952621 29 H 5.585860 6.306359 5.981295 3.863063 4.518502 30 H 4.670297 5.582020 5.013893 3.925616 4.853165 21 22 23 24 25 21 H 0.000000 22 C 2.194705 0.000000 23 H 2.397667 1.104215 0.000000 24 H 3.065921 1.106377 1.770725 0.000000 25 C 3.025689 1.539468 2.178557 2.173988 0.000000 26 H 2.831101 2.168303 2.540504 3.083375 1.107806 27 H 3.933181 2.175835 2.450476 2.548270 1.104974 28 C 3.832875 2.575109 3.519319 2.790826 1.543261 29 H 4.695680 3.060406 3.958371 2.897073 2.181078 30 H 4.441527 3.486090 4.324539 3.853859 2.178574 26 27 28 29 30 26 H 0.000000 27 H 1.770850 0.000000 28 C 2.173632 2.176240 0.000000 29 H 3.043827 2.366472 1.105205 0.000000 30 H 2.354975 2.652892 1.111068 1.769799 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791284 -0.616359 1.022237 2 6 0 0.791183 -0.616506 1.022518 3 6 0 0.671935 0.817008 0.481163 4 6 0 -0.671586 0.817078 0.480871 5 1 0 -1.199203 -0.673220 2.045632 6 1 0 1.198827 -0.673650 2.045928 7 6 0 1.574931 -1.524163 0.079488 8 1 0 2.236724 -2.187214 0.665913 9 1 0 0.878873 -2.194162 -0.469212 10 6 0 2.411192 -0.717529 -0.936209 11 1 0 3.249163 -1.340024 -1.298646 12 1 0 1.785138 -0.492101 -1.821941 13 6 0 2.957728 0.602668 -0.363245 14 1 0 3.649721 1.068206 -1.086999 15 1 0 3.551125 0.391037 0.546249 16 6 0 1.820518 1.591102 -0.017362 17 1 0 2.166395 2.327058 0.735401 18 1 0 1.533587 2.180099 -0.911697 19 6 0 -1.819601 1.591275 -0.018872 20 1 0 -2.164339 2.329618 0.731939 21 1 0 -1.532259 2.177551 -0.914965 22 6 0 -2.957804 0.603118 -0.362053 23 1 0 -3.651252 1.068518 -1.084426 24 1 0 -3.549348 0.391812 0.548715 25 6 0 -2.412302 -0.717253 -0.935646 26 1 0 -1.787291 -0.492110 -1.822159 27 1 0 -3.250771 -1.339650 -1.296977 28 6 0 -1.574958 -1.523914 0.079149 29 1 0 -2.236001 -2.187826 0.665428 30 1 0 -0.878794 -2.193093 -0.470420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7384946 0.7181990 0.6064517 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 420.3095806149 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Reactants_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000009 -0.000104 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108344618023E-01 A.U. after 8 cycles NFock= 7 Conv=0.96D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001224 0.000011587 -0.000028516 2 6 0.000000752 0.000005869 0.000029826 3 6 -0.000020603 -0.000029399 -0.000017393 4 6 -0.000002882 0.000012963 0.000020118 5 1 -0.000004531 -0.000003511 0.000013070 6 1 -0.000000187 -0.000003809 -0.000016025 7 6 0.000010054 0.000009564 -0.000002621 8 1 -0.000004609 0.000000494 0.000002810 9 1 -0.000006647 0.000007434 -0.000004719 10 6 0.000003436 -0.000005627 0.000008873 11 1 0.000010480 0.000000501 -0.000001975 12 1 -0.000001936 -0.000004412 -0.000003713 13 6 -0.000007708 0.000006930 -0.000008606 14 1 0.000000768 -0.000004457 -0.000009374 15 1 0.000002386 0.000000897 0.000002345 16 6 -0.000000748 0.000008323 -0.000005211 17 1 0.000003757 0.000000376 0.000011667 18 1 0.000001758 -0.000002791 0.000005252 19 6 -0.000017311 0.000016074 0.000028251 20 1 0.000008391 -0.000000621 -0.000016881 21 1 0.000006948 -0.000005429 -0.000019139 22 6 -0.000001203 -0.000009039 -0.000002063 23 1 0.000002932 0.000003580 0.000010025 24 1 0.000001682 0.000000765 -0.000003519 25 6 0.000009122 -0.000003292 -0.000005160 26 1 0.000001478 0.000004831 0.000002461 27 1 0.000008443 -0.000002276 0.000003368 28 6 -0.000008525 -0.000011938 0.000024058 29 1 0.000003045 -0.000002098 -0.000007945 30 1 0.000000234 -0.000001490 -0.000009264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029826 RMS 0.000010172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018400 RMS 0.000004752 Search for a local minimum. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.77D-07 DEPred=-1.77D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.06D-02 DXMaxT set to 3.51D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00307 0.00380 0.00493 0.00778 Eigenvalues --- 0.01209 0.01324 0.02140 0.02209 0.02539 Eigenvalues --- 0.02576 0.02847 0.03249 0.03794 0.03914 Eigenvalues --- 0.04174 0.04276 0.04682 0.04708 0.04851 Eigenvalues --- 0.04873 0.05094 0.05257 0.05424 0.05586 Eigenvalues --- 0.05914 0.05978 0.06985 0.07060 0.07286 Eigenvalues --- 0.07792 0.08130 0.08136 0.08238 0.08297 Eigenvalues --- 0.08389 0.08533 0.08630 0.08932 0.08945 Eigenvalues --- 0.09006 0.09268 0.10903 0.11838 0.12194 Eigenvalues --- 0.12209 0.12985 0.18026 0.18664 0.18845 Eigenvalues --- 0.20677 0.21759 0.23802 0.24457 0.25702 Eigenvalues --- 0.27140 0.27289 0.27311 0.27502 0.28447 Eigenvalues --- 0.29131 0.29267 0.29813 0.32399 0.32518 Eigenvalues --- 0.32697 0.32782 0.32806 0.32830 0.32837 Eigenvalues --- 0.32939 0.32986 0.33012 0.33093 0.33119 Eigenvalues --- 0.33138 0.33180 0.33217 0.33338 0.33377 Eigenvalues --- 0.33708 0.34353 0.36706 0.50087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.21766202D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45957 -0.38958 -0.27165 0.24439 -0.04273 Iteration 1 RMS(Cart)= 0.00047337 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99043 0.00000 0.00002 -0.00001 0.00001 2.99044 R2 2.90437 0.00001 -0.00001 0.00000 -0.00002 2.90436 R3 2.08468 -0.00001 -0.00014 0.00005 -0.00009 2.08458 R4 2.88282 0.00002 0.00006 0.00003 0.00009 2.88291 R5 2.90443 -0.00001 -0.00004 -0.00001 -0.00005 2.90438 R6 2.08454 0.00002 0.00013 -0.00003 0.00010 2.08464 R7 2.88294 -0.00001 -0.00003 -0.00004 -0.00008 2.88286 R8 2.53889 0.00001 0.00002 0.00000 0.00002 2.53891 R9 2.78181 0.00000 -0.00002 0.00005 0.00003 2.78184 R10 2.78186 0.00001 0.00001 -0.00003 -0.00002 2.78184 R11 2.08855 0.00000 0.00001 0.00000 0.00001 2.08856 R12 2.09961 -0.00001 0.00000 -0.00003 -0.00003 2.09958 R13 2.91633 -0.00001 0.00000 -0.00001 -0.00002 2.91631 R14 2.08818 -0.00001 0.00000 -0.00003 -0.00003 2.08814 R15 2.09349 -0.00001 -0.00001 -0.00001 -0.00002 2.09347 R16 2.90914 0.00001 0.00003 -0.00001 0.00002 2.90916 R17 2.08676 -0.00001 -0.00001 -0.00003 -0.00003 2.08673 R18 2.09076 0.00000 -0.00001 -0.00001 -0.00001 2.09075 R19 2.92138 0.00000 -0.00002 -0.00002 -0.00004 2.92134 R20 2.09403 -0.00001 -0.00003 -0.00001 -0.00005 2.09398 R21 2.09503 0.00000 0.00002 0.00001 0.00003 2.09506 R22 2.09386 0.00002 0.00004 0.00002 0.00006 2.09392 R23 2.09518 -0.00002 -0.00004 -0.00003 -0.00008 2.09511 R24 2.92128 0.00001 0.00002 0.00004 0.00006 2.92135 R25 2.08666 0.00001 0.00001 0.00003 0.00004 2.08670 R26 2.09075 0.00000 0.00002 0.00000 0.00002 2.09077 R27 2.90917 0.00000 -0.00003 0.00004 0.00001 2.90919 R28 2.09345 0.00000 0.00000 0.00001 0.00001 2.09346 R29 2.08810 0.00001 0.00000 0.00003 0.00003 2.08813 R30 2.91634 0.00001 -0.00001 0.00003 0.00002 2.91636 R31 2.08854 0.00001 0.00004 -0.00002 0.00002 2.08855 R32 2.09961 0.00000 -0.00002 0.00000 -0.00001 2.09960 A1 1.49299 0.00000 0.00000 -0.00001 -0.00001 1.49298 A2 1.94938 0.00000 0.00005 -0.00001 0.00005 1.94943 A3 2.11036 0.00001 -0.00004 0.00002 -0.00002 2.11035 A4 1.98629 0.00000 0.00022 -0.00006 0.00016 1.98645 A5 1.95747 0.00000 -0.00011 0.00003 -0.00008 1.95739 A6 1.93145 -0.00001 -0.00008 0.00001 -0.00007 1.93138 A7 1.49298 0.00000 0.00000 0.00001 0.00001 1.49299 A8 1.94950 0.00000 -0.00017 0.00002 -0.00016 1.94935 A9 2.11027 0.00000 0.00013 -0.00001 0.00012 2.11038 A10 1.98643 0.00000 -0.00008 0.00002 -0.00006 1.98638 A11 1.95740 0.00000 0.00005 0.00000 0.00006 1.95746 A12 1.93138 0.00000 0.00005 -0.00002 0.00002 1.93141 A13 1.64859 0.00000 0.00001 0.00000 0.00001 1.64859 A14 2.15221 0.00001 0.00009 0.00002 0.00011 2.15232 A15 2.46570 -0.00001 -0.00016 -0.00002 -0.00017 2.46553 A16 1.64863 0.00000 -0.00001 0.00000 0.00000 1.64863 A17 2.15238 0.00000 0.00000 -0.00005 -0.00005 2.15232 A18 2.46539 0.00001 0.00008 0.00006 0.00014 2.46553 A19 1.91407 0.00000 0.00003 0.00001 0.00003 1.91410 A20 1.92005 0.00000 0.00002 -0.00001 0.00001 1.92007 A21 1.95438 0.00000 0.00000 0.00001 0.00001 1.95438 A22 1.84980 0.00000 -0.00001 0.00001 0.00000 1.84980 A23 1.91592 0.00000 -0.00004 -0.00001 -0.00006 1.91587 A24 1.90672 0.00000 0.00000 0.00000 0.00000 1.90671 A25 1.90959 0.00000 0.00000 -0.00001 -0.00001 1.90958 A26 1.90322 0.00000 0.00001 0.00001 0.00001 1.90324 A27 1.97759 0.00000 -0.00008 -0.00001 -0.00008 1.97750 A28 1.85557 0.00000 0.00000 -0.00001 -0.00001 1.85556 A29 1.91341 0.00000 0.00005 0.00001 0.00006 1.91347 A30 1.90043 0.00000 0.00002 0.00001 0.00003 1.90046 A31 1.91779 0.00000 0.00004 0.00003 0.00007 1.91787 A32 1.90957 0.00000 0.00002 0.00001 0.00003 1.90959 A33 1.95027 -0.00001 -0.00011 -0.00005 -0.00016 1.95011 A34 1.85805 0.00000 -0.00001 -0.00001 -0.00001 1.85804 A35 1.91566 0.00000 0.00003 0.00002 0.00006 1.91572 A36 1.91019 0.00000 0.00003 0.00000 0.00003 1.91022 A37 1.88969 0.00000 -0.00004 -0.00003 -0.00007 1.88962 A38 1.94200 0.00000 0.00008 0.00004 0.00011 1.94211 A39 1.92904 0.00000 -0.00011 0.00003 -0.00008 1.92896 A40 1.92519 0.00000 0.00006 0.00000 0.00006 1.92526 A41 1.92793 0.00000 0.00002 -0.00004 -0.00002 1.92791 A42 1.85036 0.00000 0.00000 0.00000 -0.00001 1.85035 A43 1.94234 0.00000 -0.00001 -0.00010 -0.00012 1.94222 A44 1.92875 0.00000 0.00007 0.00005 0.00013 1.92888 A45 1.88954 0.00000 -0.00002 0.00002 0.00000 1.88955 A46 1.85036 0.00000 0.00000 0.00000 0.00000 1.85036 A47 1.92549 -0.00001 -0.00009 -0.00003 -0.00012 1.92537 A48 1.92773 0.00000 0.00005 0.00006 0.00011 1.92785 A49 1.91580 0.00000 -0.00002 -0.00001 -0.00003 1.91577 A50 1.91028 0.00000 -0.00005 -0.00001 -0.00006 1.91023 A51 1.94987 0.00001 0.00013 0.00003 0.00015 1.95003 A52 1.85799 0.00000 0.00000 0.00001 0.00001 1.85800 A53 1.91800 0.00000 -0.00006 -0.00002 -0.00008 1.91792 A54 1.90961 0.00000 -0.00001 0.00000 -0.00001 1.90960 A55 1.90051 0.00000 -0.00004 -0.00002 -0.00006 1.90045 A56 1.91353 0.00000 -0.00006 0.00000 -0.00006 1.91347 A57 1.97748 0.00000 0.00008 0.00003 0.00011 1.97759 A58 1.85553 0.00000 0.00001 -0.00001 0.00000 1.85553 A59 1.90321 0.00000 0.00003 -0.00003 0.00000 1.90321 A60 1.90956 0.00000 -0.00003 0.00003 0.00000 1.90957 A61 1.95442 0.00000 0.00004 -0.00002 0.00002 1.95444 A62 1.91420 -0.00001 0.00001 -0.00010 -0.00009 1.91411 A63 1.92007 0.00000 -0.00011 0.00008 -0.00002 1.92005 A64 1.91589 0.00000 0.00005 -0.00006 -0.00001 1.91588 A65 1.90660 0.00001 0.00001 0.00009 0.00010 1.90670 A66 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 D1 0.00004 0.00000 0.00009 -0.00009 0.00000 0.00004 D2 1.98766 0.00000 -0.00001 -0.00007 -0.00008 1.98759 D3 -1.97585 0.00000 0.00000 -0.00010 -0.00009 -1.97594 D4 -1.98741 0.00000 -0.00015 -0.00003 -0.00018 -1.98758 D5 0.00021 0.00000 -0.00025 0.00000 -0.00025 -0.00004 D6 2.31988 0.00000 -0.00023 -0.00003 -0.00026 2.31962 D7 1.97604 0.00000 -0.00005 -0.00006 -0.00010 1.97593 D8 -2.31953 0.00000 -0.00014 -0.00003 -0.00018 -2.31971 D9 0.00014 0.00001 -0.00013 -0.00007 -0.00019 -0.00005 D10 -0.00005 0.00000 -0.00010 0.00010 0.00000 -0.00005 D11 2.98337 0.00000 0.00027 0.00016 0.00043 2.98380 D12 1.95062 0.00000 -0.00002 0.00009 0.00007 1.95068 D13 -1.34915 0.00000 0.00035 0.00015 0.00049 -1.34865 D14 -2.12316 -0.00001 -0.00004 0.00008 0.00004 -2.12312 D15 0.86026 0.00000 0.00033 0.00013 0.00046 0.86072 D16 -2.02696 0.00000 -0.00010 -0.00021 -0.00031 -2.02727 D17 2.12478 0.00000 -0.00019 -0.00006 -0.00025 2.12453 D18 0.09678 0.00000 -0.00013 -0.00005 -0.00019 0.09659 D19 -0.30964 0.00000 -0.00019 -0.00019 -0.00038 -0.31002 D20 -2.44108 0.00000 -0.00028 -0.00004 -0.00032 -2.44141 D21 1.81410 0.00000 -0.00023 -0.00003 -0.00026 1.81384 D22 1.92907 0.00000 -0.00005 -0.00024 -0.00029 1.92878 D23 -0.20238 0.00000 -0.00014 -0.00009 -0.00023 -0.20261 D24 -2.23038 0.00000 -0.00008 -0.00008 -0.00017 -2.23055 D25 -0.00005 0.00000 -0.00010 0.00010 0.00000 -0.00005 D26 -2.98401 0.00000 0.00020 0.00010 0.00030 -2.98370 D27 -1.95087 0.00000 0.00009 0.00008 0.00018 -1.95069 D28 1.34836 0.00000 0.00039 0.00008 0.00047 1.34884 D29 2.12294 0.00000 0.00005 0.00010 0.00014 2.12308 D30 -0.86101 0.00000 0.00034 0.00009 0.00044 -0.86057 D31 -2.12626 0.00000 0.00006 0.00015 0.00021 -2.12605 D32 -0.09829 0.00000 0.00008 0.00016 0.00024 -0.09805 D33 2.02555 0.00000 0.00009 0.00016 0.00025 2.02580 D34 2.43969 0.00000 -0.00004 0.00015 0.00011 2.43980 D35 -1.81552 0.00000 -0.00002 0.00016 0.00014 -1.81539 D36 0.30832 0.00000 -0.00001 0.00015 0.00015 0.30847 D37 0.20091 0.00000 -0.00002 0.00014 0.00012 0.20102 D38 2.22888 0.00000 0.00000 0.00015 0.00015 2.22902 D39 -1.93047 0.00000 0.00001 0.00014 0.00016 -1.93031 D40 0.00005 0.00000 0.00010 -0.00011 0.00000 0.00005 D41 -2.92965 0.00000 -0.00037 -0.00016 -0.00053 -2.93018 D42 2.93037 0.00000 -0.00024 -0.00010 -0.00034 2.93003 D43 0.00067 0.00000 -0.00072 -0.00015 -0.00087 -0.00021 D44 0.34498 -0.00001 -0.00063 -0.00033 -0.00095 0.34403 D45 -1.77345 0.00000 -0.00072 -0.00033 -0.00106 -1.77451 D46 2.45879 0.00000 -0.00070 -0.00037 -0.00107 2.45772 D47 -2.54374 -0.00001 -0.00019 -0.00033 -0.00053 -2.54427 D48 1.62101 0.00000 -0.00029 -0.00034 -0.00063 1.62038 D49 -0.42994 0.00000 -0.00026 -0.00038 -0.00064 -0.43058 D50 1.77664 -0.00001 -0.00057 -0.00013 -0.00070 1.77595 D51 -2.45558 -0.00001 -0.00053 -0.00016 -0.00069 -2.45627 D52 -0.34228 0.00000 -0.00043 -0.00004 -0.00047 -0.34275 D53 -1.61858 0.00000 0.00001 -0.00006 -0.00005 -1.61863 D54 0.43238 0.00000 0.00004 -0.00009 -0.00004 0.43234 D55 2.54568 0.00001 0.00014 0.00003 0.00017 2.54586 D56 2.73442 0.00000 0.00000 -0.00014 -0.00014 2.73428 D57 -1.52595 0.00000 0.00001 -0.00016 -0.00015 -1.52610 D58 0.59358 0.00000 -0.00001 -0.00014 -0.00015 0.59343 D59 0.60411 0.00000 0.00000 -0.00015 -0.00015 0.60396 D60 2.62693 0.00000 0.00001 -0.00017 -0.00016 2.62677 D61 -1.53673 0.00000 -0.00001 -0.00015 -0.00016 -1.53689 D62 -1.41728 0.00000 0.00003 -0.00015 -0.00012 -1.41740 D63 0.60554 0.00000 0.00004 -0.00017 -0.00013 0.60541 D64 2.72507 0.00000 0.00002 -0.00015 -0.00013 2.72494 D65 3.01491 0.00000 -0.00029 -0.00012 -0.00041 3.01450 D66 0.98087 0.00000 -0.00032 -0.00013 -0.00045 0.98042 D67 -1.13740 0.00000 -0.00030 -0.00010 -0.00039 -1.13780 D68 0.87619 0.00000 -0.00028 -0.00010 -0.00039 0.87581 D69 -1.15785 0.00000 -0.00031 -0.00011 -0.00043 -1.15828 D70 3.00706 0.00000 -0.00028 -0.00009 -0.00037 3.00669 D71 -1.14717 0.00000 -0.00032 -0.00010 -0.00043 -1.14760 D72 3.10197 0.00000 -0.00035 -0.00011 -0.00047 3.10150 D73 0.98370 0.00000 -0.00032 -0.00009 -0.00041 0.98328 D74 0.61963 0.00000 0.00057 0.00031 0.00088 0.62050 D75 2.74840 0.00000 0.00068 0.00034 0.00102 2.74941 D76 -1.49487 0.00000 0.00072 0.00031 0.00103 -1.49384 D77 2.75172 0.00000 0.00058 0.00033 0.00091 2.75262 D78 -1.40269 0.00000 0.00068 0.00036 0.00104 -1.40165 D79 0.63722 0.00000 0.00073 0.00033 0.00106 0.63828 D80 -1.49828 0.00000 0.00061 0.00033 0.00094 -1.49735 D81 0.63049 0.00000 0.00071 0.00036 0.00107 0.63156 D82 2.67041 0.00000 0.00075 0.00033 0.00109 2.67150 D83 -2.75438 0.00000 0.00038 0.00005 0.00043 -2.75395 D84 1.49557 0.00000 0.00042 0.00005 0.00047 1.49604 D85 -0.62219 0.00000 0.00037 0.00004 0.00041 -0.62178 D86 1.39952 0.00000 0.00046 0.00019 0.00065 1.40017 D87 -0.63371 0.00000 0.00050 0.00018 0.00069 -0.63302 D88 -2.75147 0.00000 0.00046 0.00017 0.00063 -2.75084 D89 -0.64045 0.00000 0.00049 0.00017 0.00066 -0.63980 D90 -2.67369 0.00000 0.00053 0.00016 0.00069 -2.67299 D91 1.49174 0.00000 0.00048 0.00015 0.00064 1.49237 D92 -0.98291 0.00000 -0.00039 -0.00008 -0.00047 -0.98338 D93 -3.00634 0.00000 -0.00034 -0.00006 -0.00040 -3.00674 D94 1.13816 0.00000 -0.00032 -0.00012 -0.00044 1.13771 D95 1.14801 0.00000 -0.00037 -0.00009 -0.00046 1.14755 D96 -0.87542 0.00000 -0.00032 -0.00007 -0.00040 -0.87581 D97 -3.01411 0.00000 -0.00031 -0.00013 -0.00043 -3.01454 D98 -3.10106 0.00000 -0.00041 -0.00009 -0.00050 -3.10156 D99 1.15869 0.00000 -0.00037 -0.00007 -0.00043 1.15826 D100 -0.98000 0.00000 -0.00035 -0.00012 -0.00047 -0.98047 D101 -0.59230 0.00000 0.00024 0.00018 0.00042 -0.59188 D102 1.53818 0.00000 0.00031 0.00001 0.00031 1.53850 D103 -2.72375 0.00000 0.00033 0.00003 0.00037 -2.72338 D104 1.52725 0.00000 0.00026 0.00015 0.00041 1.52767 D105 -2.62545 -0.00001 0.00033 -0.00002 0.00031 -2.62514 D106 -0.60420 0.00000 0.00036 0.00000 0.00036 -0.60384 D107 -2.73319 0.00000 0.00027 0.00014 0.00042 -2.73277 D108 -0.60271 0.00000 0.00034 -0.00003 0.00031 -0.60239 D109 1.41855 0.00000 0.00037 -0.00001 0.00036 1.41891 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002561 0.001800 NO RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-4.663847D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726725 -0.886447 -0.839257 2 6 0 -0.844375 -0.706588 -0.898554 3 6 0 -0.564460 0.778941 -0.621043 4 6 0 0.769410 0.626215 -0.570639 5 1 0 1.141215 -1.176638 -1.819484 6 1 0 -1.239474 -0.904074 -1.909404 7 6 0 -1.745308 -1.330295 0.162859 8 1 0 -2.471591 -2.010249 -0.318479 9 1 0 -1.142581 -1.962687 0.849325 10 6 0 -2.496237 -0.260942 0.983954 11 1 0 -3.407911 -0.706802 1.421077 12 1 0 -1.862288 0.050745 1.837310 13 6 0 -2.872794 0.984866 0.161695 14 1 0 -3.516608 1.651023 0.762611 15 1 0 -3.471891 0.678508 -0.716541 16 6 0 -1.620692 1.757091 -0.313415 17 1 0 -1.864355 2.377466 -1.198639 18 1 0 -1.280161 2.463137 0.470585 19 6 0 1.993254 1.343369 -0.177029 20 1 0 2.434982 1.886455 -1.035931 21 1 0 1.763666 2.113645 0.586609 22 6 0 3.000580 0.312244 0.381462 23 1 0 3.732715 0.820661 1.033249 24 1 0 3.577349 -0.128753 -0.453374 25 6 0 2.293402 -0.809479 1.163523 26 1 0 1.685862 -0.355607 1.971074 27 1 0 3.046434 -1.446180 1.662085 28 6 0 1.382085 -1.688284 0.280974 29 1 0 1.968639 -2.519657 -0.150617 30 1 0 0.602758 -2.161172 0.916181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582474 0.000000 3 C 2.118559 1.536932 0.000000 4 C 1.536920 2.118536 1.343531 0.000000 5 H 1.103113 2.238667 2.858300 2.224439 0.000000 6 H 2.238631 1.103142 2.224424 2.858268 2.397928 7 C 2.704105 1.525545 2.541216 3.269519 3.505040 8 H 3.429777 2.164220 3.392385 4.185524 4.000036 9 H 2.739326 2.172969 3.164290 3.517729 3.599463 10 C 3.755374 2.543832 2.718296 3.724011 4.682822 11 H 4.715570 3.457225 3.803013 4.816003 5.605045 12 H 3.839965 3.015734 2.873696 3.613200 4.888726 13 C 4.178547 2.845984 2.446117 3.732371 4.970859 14 H 5.197174 3.931746 3.374938 4.604101 6.029776 15 H 4.482469 2.975812 2.910733 4.244133 5.093015 16 C 3.574237 2.648541 1.472086 2.656621 4.301527 17 H 4.182819 3.262177 2.139772 3.224590 4.695802 18 H 4.118614 3.480173 2.130820 2.942647 4.935122 19 C 2.648531 3.574222 2.656619 1.472084 3.126350 20 H 3.262791 4.182933 3.224185 2.139820 3.416186 21 H 3.479783 4.118410 2.942792 2.130778 4.123431 22 C 2.845598 4.178534 3.732604 2.446057 3.243173 23 H 3.931471 5.197510 4.604794 3.375120 4.340870 24 H 2.974737 4.481487 4.243419 2.910026 2.983131 25 C 2.543919 3.756115 3.724933 2.718655 3.218799 26 H 3.016570 3.841882 3.615276 2.874745 3.916511 27 H 3.457030 4.716171 4.816886 3.803250 3.977918 28 C 1.525568 2.704097 3.269537 2.541165 2.175253 29 H 2.164244 3.429239 4.185527 3.392798 2.296399 30 H 2.172983 2.739211 3.517061 3.163531 2.956874 6 7 8 9 10 6 H 0.000000 7 C 2.175271 0.000000 8 H 2.296253 1.105220 0.000000 9 H 2.956457 1.111052 1.769830 0.000000 10 C 3.219409 1.543246 2.181058 2.178634 0.000000 11 H 3.979088 2.176260 2.366796 2.652521 1.104997 12 H 3.916305 2.173648 3.044072 2.355420 1.107817 13 C 3.244269 2.575110 3.059778 3.486336 1.539461 14 H 4.342065 3.519299 3.957996 4.324630 2.178477 15 H 2.985159 2.791007 2.896285 3.854028 2.173971 16 C 3.126390 3.126391 3.862241 3.926488 2.553860 17 H 3.415285 3.951625 4.516133 4.853045 3.481979 18 H 4.123605 3.834211 4.696095 4.444129 3.027043 19 C 4.301472 4.608779 5.585839 4.670853 4.906854 20 H 4.695917 5.409196 6.306623 5.582924 5.745273 21 H 4.935135 4.934894 5.980225 5.013160 4.893191 22 C 4.970469 5.026845 5.985695 4.749736 5.559365 23 H 6.029642 5.949195 6.952311 5.616882 6.322352 24 H 5.091457 5.491277 6.336237 5.228583 6.242742 25 C 4.683273 4.193299 5.132576 3.637938 4.824291 26 H 4.890452 3.999073 5.026362 3.441093 4.298060 27 H 5.605214 5.022141 5.889771 4.298279 5.708402 28 C 3.505041 3.150031 3.913288 2.602356 4.192000 29 H 3.999429 3.912320 4.472507 3.315085 5.130708 30 H 3.599729 2.602165 3.316442 1.757860 3.635827 11 12 13 14 15 11 H 0.000000 12 H 1.770898 0.000000 13 C 2.175807 2.168269 0.000000 14 H 2.450456 2.540206 1.104248 0.000000 15 H 2.548056 3.083353 1.106378 1.770784 0.000000 16 C 3.503340 2.756012 1.545905 2.182563 2.180090 17 H 4.331073 3.824999 2.192440 2.665363 2.388107 18 H 3.934371 2.833097 2.194807 2.397187 3.065592 19 C 5.994141 4.538021 4.890979 5.597870 5.531810 20 H 6.848451 5.485606 5.515402 6.221865 6.037574 21 H 5.949494 4.355152 4.790768 5.303423 5.582910 22 C 6.571759 5.082850 5.915847 6.664184 6.575154 23 H 7.312462 5.704677 6.664782 7.301742 7.415411 24 H 7.255451 5.905007 6.574405 7.414206 7.100192 25 C 5.708052 4.296945 5.559938 6.322264 6.243985 26 H 5.135403 3.573847 5.084493 5.705493 5.907207 27 H 6.501026 5.134884 6.572549 7.312677 7.256771 28 C 5.020678 3.996543 5.026326 5.948121 5.491614 29 H 5.887610 5.023427 5.984872 6.951007 6.336237 30 H 4.295995 3.437660 4.748290 5.614765 5.228033 16 17 18 19 20 16 C 0.000000 17 H 1.108087 0.000000 18 H 1.108656 1.770574 0.000000 19 C 3.640106 4.122401 3.519734 0.000000 20 H 4.121559 4.330342 4.050239 1.108052 0.000000 21 H 3.520092 4.052066 3.066021 1.108683 1.770569 22 C 4.891482 5.516290 4.791558 1.545910 2.192497 23 H 5.599050 6.223516 5.305020 2.182594 2.664870 24 H 5.531331 6.037276 5.582741 2.180107 2.388606 25 C 4.908030 5.746596 4.894949 2.553805 3.482198 26 H 4.540450 5.488243 4.358219 2.755967 3.824931 27 H 5.995465 6.849807 5.951625 3.503300 4.331237 28 C 4.608750 5.409154 4.935362 3.126374 3.952416 29 H 5.585729 6.306505 5.980704 3.863194 4.518305 30 H 4.669948 5.581966 5.012800 3.925607 4.852944 21 22 23 24 25 21 H 0.000000 22 C 2.194787 0.000000 23 H 2.397592 1.104235 0.000000 24 H 3.065838 1.106387 1.770755 0.000000 25 C 3.026236 1.539475 2.178520 2.173997 0.000000 26 H 2.831961 2.168265 2.540222 3.083364 1.107810 27 H 3.933764 2.175811 2.450507 2.548068 1.104993 28 C 3.833234 2.575216 3.519401 2.791163 1.543272 29 H 4.696062 3.060665 3.958690 2.897591 2.181087 30 H 4.441890 3.486153 4.324542 3.854167 2.178653 26 27 28 29 30 26 H 0.000000 27 H 1.770870 0.000000 28 C 2.173648 2.176267 0.000000 29 H 3.043788 2.366407 1.105214 0.000000 30 H 2.354990 2.653137 1.111063 1.769802 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791229 -0.616442 1.022090 2 6 0 0.791245 -0.616469 1.022364 3 6 0 0.671900 0.817003 0.480999 4 6 0 -0.671631 0.816990 0.480712 5 1 0 -1.199170 -0.673496 2.045412 6 1 0 1.198758 -0.673501 2.045889 7 6 0 1.575189 -1.524077 0.079515 8 1 0 2.236895 -2.187131 0.666044 9 1 0 0.879279 -2.194069 -0.469354 10 6 0 2.411682 -0.717432 -0.935970 11 1 0 3.249802 -1.339870 -1.298108 12 1 0 1.785895 -0.492111 -1.821903 13 6 0 2.957861 0.602837 -0.362804 14 1 0 3.650378 1.068307 -1.086075 15 1 0 3.550582 0.391349 0.547157 16 6 0 1.820286 1.591168 -0.017916 17 1 0 2.165761 2.327927 0.734208 18 1 0 1.533237 2.179254 -0.912832 19 6 0 -1.819819 1.591231 -0.018533 20 1 0 -2.164581 2.329067 0.732811 21 1 0 -1.532784 2.178088 -0.914294 22 6 0 -2.957985 0.603046 -0.361906 23 1 0 -3.651364 1.068514 -1.084333 24 1 0 -3.549610 0.391729 0.548817 25 6 0 -2.412609 -0.717350 -0.935579 26 1 0 -1.787952 -0.492181 -1.822342 27 1 0 -3.251223 -1.339768 -1.296591 28 6 0 -1.574841 -1.524007 0.078886 29 1 0 -2.235612 -2.188173 0.665199 30 1 0 -0.878580 -2.192927 -0.470866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7386417 0.7181371 0.6063866 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 420.3053744524 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Reactants_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000004 -0.000033 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) = 0.108344004262E-01 A.U. after 8 cycles NFock= 7 Conv=0.34D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000883 -0.000002133 0.000024600 2 6 0.000004213 0.000002070 -0.000015528 3 6 0.000001140 -0.000004596 0.000008351 4 6 -0.000004767 0.000011210 -0.000008065 5 1 0.000001972 0.000000360 -0.000007523 6 1 -0.000000627 -0.000000212 0.000004014 7 6 0.000003882 -0.000005966 0.000005574 8 1 -0.000001318 -0.000002131 0.000000178 9 1 -0.000002126 0.000002965 -0.000001500 10 6 -0.000003747 -0.000000207 0.000004312 11 1 0.000002276 0.000000658 0.000000067 12 1 -0.000000710 -0.000001009 0.000000155 13 6 -0.000005552 0.000002225 0.000002033 14 1 -0.000000221 -0.000001536 -0.000003146 15 1 -0.000000725 -0.000000062 -0.000000250 16 6 0.000004020 0.000003723 -0.000008230 17 1 0.000002888 0.000000686 0.000002751 18 1 -0.000000356 -0.000002646 0.000001127 19 6 -0.000000809 -0.000005306 0.000017903 20 1 0.000003698 0.000000989 -0.000007509 21 1 0.000003574 -0.000004104 -0.000006209 22 6 -0.000002156 -0.000002776 -0.000004144 23 1 -0.000001640 0.000000797 0.000002563 24 1 -0.000002101 0.000001066 0.000001352 25 6 -0.000001489 0.000002857 -0.000005593 26 1 -0.000000217 0.000001126 0.000000063 27 1 0.000000217 0.000000390 -0.000000601 28 6 -0.000006322 -0.000001314 0.000000692 29 1 0.000002213 -0.000001293 -0.000002358 30 1 0.000005672 0.000004168 -0.000005079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024600 RMS 0.000005037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008656 RMS 0.000002000 Search for a local minimum. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.14D-08 DEPred=-4.66D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.15D-03 DXMaxT set to 3.51D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00245 0.00392 0.00492 0.00742 Eigenvalues --- 0.01200 0.01355 0.02133 0.02236 0.02536 Eigenvalues --- 0.02565 0.02850 0.03212 0.03794 0.03888 Eigenvalues --- 0.04139 0.04182 0.04669 0.04713 0.04833 Eigenvalues --- 0.04861 0.05053 0.05220 0.05418 0.05589 Eigenvalues --- 0.05906 0.05978 0.06979 0.07055 0.07287 Eigenvalues --- 0.07832 0.08130 0.08134 0.08237 0.08297 Eigenvalues --- 0.08388 0.08560 0.08665 0.08908 0.08948 Eigenvalues --- 0.08994 0.09292 0.10888 0.11825 0.12180 Eigenvalues --- 0.12195 0.13045 0.17926 0.18679 0.18867 Eigenvalues --- 0.20699 0.21667 0.23790 0.23880 0.25745 Eigenvalues --- 0.27133 0.27255 0.27299 0.27512 0.28490 Eigenvalues --- 0.29271 0.29624 0.30489 0.31935 0.32516 Eigenvalues --- 0.32653 0.32732 0.32805 0.32813 0.32834 Eigenvalues --- 0.32871 0.32985 0.33012 0.33082 0.33119 Eigenvalues --- 0.33141 0.33204 0.33211 0.33326 0.33344 Eigenvalues --- 0.34204 0.34388 0.37226 0.50144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.93404243D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19685 -0.17388 -0.06732 0.06643 -0.02208 Iteration 1 RMS(Cart)= 0.00016801 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99044 0.00000 0.00000 -0.00001 -0.00001 2.99043 R2 2.90436 0.00000 -0.00001 0.00000 0.00000 2.90435 R3 2.08458 0.00001 -0.00001 0.00002 0.00001 2.08459 R4 2.88291 -0.00001 0.00001 -0.00004 -0.00002 2.88288 R5 2.90438 0.00000 -0.00001 0.00001 0.00000 2.90438 R6 2.08464 0.00000 0.00002 -0.00001 0.00000 2.08464 R7 2.88286 0.00001 -0.00001 0.00003 0.00002 2.88288 R8 2.53891 0.00000 0.00000 0.00000 0.00000 2.53890 R9 2.78184 0.00000 0.00001 -0.00002 0.00000 2.78184 R10 2.78184 0.00000 -0.00001 0.00002 0.00000 2.78184 R11 2.08856 0.00000 0.00000 0.00000 0.00001 2.08857 R12 2.09958 0.00000 -0.00001 -0.00001 -0.00002 2.09957 R13 2.91631 0.00000 0.00002 0.00000 0.00002 2.91633 R14 2.08814 0.00000 -0.00001 0.00000 -0.00001 2.08813 R15 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 R16 2.90916 0.00000 0.00000 0.00002 0.00002 2.90918 R17 2.08673 0.00000 -0.00001 0.00000 -0.00001 2.08671 R18 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 R19 2.92134 0.00001 0.00000 0.00002 0.00002 2.92136 R20 2.09398 0.00000 -0.00001 -0.00001 -0.00002 2.09397 R21 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 R22 2.09392 0.00001 0.00002 0.00002 0.00004 2.09395 R23 2.09511 -0.00001 -0.00003 -0.00001 -0.00004 2.09507 R24 2.92135 -0.00001 0.00000 -0.00002 -0.00002 2.92133 R25 2.08670 0.00000 0.00001 0.00000 0.00001 2.08671 R26 2.09077 0.00000 0.00000 -0.00001 -0.00001 2.09076 R27 2.90919 -0.00001 0.00000 -0.00002 -0.00002 2.90916 R28 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 R29 2.08813 0.00000 0.00001 0.00000 0.00000 2.08814 R30 2.91636 0.00000 -0.00002 0.00000 -0.00002 2.91634 R31 2.08855 0.00000 0.00001 0.00001 0.00002 2.08857 R32 2.09960 -0.00001 -0.00001 -0.00002 -0.00004 2.09957 A1 1.49298 0.00000 0.00000 0.00001 0.00001 1.49299 A2 1.94943 0.00000 -0.00001 0.00000 -0.00002 1.94941 A3 2.11035 0.00000 0.00002 0.00001 0.00003 2.11037 A4 1.98645 0.00000 0.00002 -0.00004 -0.00002 1.98643 A5 1.95739 0.00000 0.00001 0.00001 0.00002 1.95741 A6 1.93138 0.00000 -0.00002 0.00000 -0.00002 1.93136 A7 1.49299 0.00000 0.00000 -0.00001 -0.00001 1.49298 A8 1.94935 0.00000 -0.00002 0.00001 -0.00001 1.94934 A9 2.11038 0.00000 0.00001 -0.00001 0.00001 2.11039 A10 1.98638 0.00000 0.00001 0.00001 0.00002 1.98639 A11 1.95746 0.00000 -0.00001 0.00000 -0.00001 1.95745 A12 1.93141 0.00000 0.00001 -0.00001 0.00000 1.93141 A13 1.64859 0.00000 0.00000 0.00001 0.00001 1.64860 A14 2.15232 0.00000 0.00002 -0.00001 0.00001 2.15233 A15 2.46553 0.00000 -0.00002 0.00000 -0.00002 2.46551 A16 1.64863 0.00000 0.00000 -0.00001 -0.00001 1.64862 A17 2.15232 -0.00001 -0.00001 -0.00002 -0.00003 2.15229 A18 2.46553 0.00001 0.00002 0.00004 0.00006 2.46559 A19 1.91410 0.00000 0.00000 0.00001 0.00001 1.91410 A20 1.92007 0.00000 0.00000 0.00001 0.00001 1.92008 A21 1.95438 0.00000 0.00000 0.00000 0.00000 1.95439 A22 1.84980 0.00000 0.00000 0.00000 0.00000 1.84980 A23 1.91587 0.00000 -0.00001 -0.00001 -0.00002 1.91584 A24 1.90671 0.00000 0.00001 -0.00001 0.00000 1.90672 A25 1.90958 0.00000 0.00001 0.00000 0.00000 1.90959 A26 1.90324 0.00000 0.00001 -0.00001 0.00000 1.90323 A27 1.97750 0.00000 -0.00002 0.00000 -0.00002 1.97748 A28 1.85556 0.00000 -0.00001 -0.00001 -0.00001 1.85555 A29 1.91347 0.00000 0.00001 0.00001 0.00003 1.91350 A30 1.90046 0.00000 0.00000 0.00000 0.00000 1.90047 A31 1.91787 0.00000 0.00002 0.00001 0.00003 1.91789 A32 1.90959 0.00000 0.00000 0.00000 0.00001 1.90960 A33 1.95011 0.00000 -0.00004 0.00000 -0.00004 1.95007 A34 1.85804 0.00000 -0.00001 -0.00001 -0.00002 1.85802 A35 1.91572 0.00000 0.00002 0.00000 0.00002 1.91574 A36 1.91022 0.00000 0.00001 0.00000 0.00001 1.91022 A37 1.88962 0.00000 -0.00002 -0.00001 -0.00002 1.88960 A38 1.94211 0.00000 0.00002 0.00000 0.00002 1.94213 A39 1.92896 0.00000 -0.00001 -0.00001 -0.00002 1.92894 A40 1.92526 0.00000 0.00001 0.00002 0.00003 1.92529 A41 1.92791 0.00000 0.00000 -0.00001 -0.00001 1.92790 A42 1.85035 0.00000 0.00000 0.00000 0.00000 1.85036 A43 1.94222 0.00000 -0.00003 -0.00001 -0.00004 1.94218 A44 1.92888 0.00000 0.00003 0.00002 0.00005 1.92893 A45 1.88955 0.00000 0.00000 0.00001 0.00001 1.88956 A46 1.85036 0.00000 0.00000 0.00000 0.00000 1.85036 A47 1.92537 0.00000 -0.00004 -0.00001 -0.00004 1.92532 A48 1.92785 0.00000 0.00003 -0.00001 0.00002 1.92787 A49 1.91577 0.00000 -0.00001 -0.00001 -0.00002 1.91575 A50 1.91023 0.00000 -0.00002 0.00001 -0.00001 1.91022 A51 1.95003 0.00000 0.00004 -0.00001 0.00003 1.95006 A52 1.85800 0.00000 0.00001 0.00002 0.00002 1.85802 A53 1.91792 0.00000 -0.00002 -0.00001 -0.00003 1.91789 A54 1.90960 0.00000 0.00000 0.00000 0.00001 1.90961 A55 1.90045 0.00000 -0.00001 0.00000 -0.00001 1.90044 A56 1.91347 0.00000 -0.00001 -0.00001 -0.00002 1.91345 A57 1.97759 0.00000 0.00001 0.00001 0.00002 1.97760 A58 1.85553 0.00000 0.00001 0.00000 0.00001 1.85554 A59 1.90321 0.00000 0.00000 0.00001 0.00001 1.90322 A60 1.90957 0.00000 0.00000 0.00000 0.00000 1.90956 A61 1.95444 0.00000 -0.00001 -0.00002 -0.00002 1.95441 A62 1.91411 0.00000 -0.00002 0.00001 -0.00001 1.91410 A63 1.92005 0.00000 0.00000 -0.00001 -0.00001 1.92004 A64 1.91588 0.00000 -0.00002 0.00003 0.00001 1.91589 A65 1.90670 0.00000 0.00003 -0.00001 0.00001 1.90671 A66 1.84975 0.00000 0.00001 0.00001 0.00002 1.84977 D1 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 D2 1.98759 0.00000 0.00001 0.00001 0.00002 1.98761 D3 -1.97594 0.00000 0.00001 0.00001 0.00002 -1.97592 D4 -1.98758 0.00000 -0.00001 0.00004 0.00002 -1.98756 D5 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D6 2.31962 0.00000 0.00000 0.00004 0.00004 2.31965 D7 1.97593 0.00000 0.00002 0.00003 0.00004 1.97597 D8 -2.31971 0.00000 0.00003 0.00003 0.00006 -2.31965 D9 -0.00005 0.00000 0.00003 0.00003 0.00006 0.00000 D10 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D11 2.98380 0.00000 0.00006 0.00003 0.00009 2.98389 D12 1.95068 0.00000 -0.00002 0.00000 -0.00002 1.95066 D13 -1.34865 0.00000 0.00005 0.00003 0.00007 -1.34858 D14 -2.12312 0.00000 -0.00003 -0.00002 -0.00005 -2.12317 D15 0.86072 0.00000 0.00004 0.00001 0.00005 0.86078 D16 -2.02727 0.00000 0.00003 0.00002 0.00005 -2.02722 D17 2.12453 0.00000 0.00007 -0.00001 0.00006 2.12458 D18 0.09659 0.00000 0.00006 -0.00002 0.00004 0.09663 D19 -0.31002 0.00000 0.00004 0.00005 0.00009 -0.30993 D20 -2.44141 0.00000 0.00008 0.00002 0.00010 -2.44131 D21 1.81384 0.00000 0.00008 0.00001 0.00008 1.81392 D22 1.92878 0.00000 0.00005 0.00001 0.00007 1.92885 D23 -0.20261 0.00000 0.00009 -0.00002 0.00007 -0.20254 D24 -2.23055 0.00000 0.00009 -0.00003 0.00006 -2.23049 D25 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D26 -2.98370 0.00000 0.00002 -0.00001 0.00000 -2.98370 D27 -1.95069 0.00000 0.00002 -0.00001 0.00000 -1.95069 D28 1.34884 0.00000 0.00004 -0.00003 0.00001 1.34885 D29 2.12308 0.00000 0.00001 -0.00001 0.00000 2.12308 D30 -0.86057 0.00000 0.00003 -0.00002 0.00001 -0.86057 D31 -2.12605 0.00000 0.00001 0.00018 0.00019 -2.12587 D32 -0.09805 0.00000 0.00001 0.00019 0.00020 -0.09786 D33 2.02580 0.00000 0.00002 0.00019 0.00021 2.02601 D34 2.43980 0.00000 0.00001 0.00019 0.00020 2.44000 D35 -1.81539 0.00000 0.00000 0.00020 0.00021 -1.81518 D36 0.30847 0.00000 0.00002 0.00020 0.00022 0.30869 D37 0.20102 0.00000 0.00000 0.00019 0.00018 0.20121 D38 2.22902 0.00000 -0.00001 0.00020 0.00019 2.22921 D39 -1.93031 0.00000 0.00001 0.00020 0.00020 -1.93010 D40 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D41 -2.93018 0.00000 -0.00007 -0.00003 -0.00010 -2.93028 D42 2.93003 0.00000 -0.00002 0.00001 0.00000 2.93003 D43 -0.00021 0.00000 -0.00010 -0.00001 -0.00011 -0.00032 D44 0.34403 0.00000 -0.00010 -0.00017 -0.00027 0.34376 D45 -1.77451 0.00000 -0.00011 -0.00019 -0.00031 -1.77482 D46 2.45772 0.00000 -0.00012 -0.00019 -0.00031 2.45741 D47 -2.54427 0.00000 -0.00007 -0.00018 -0.00026 -2.54453 D48 1.62038 0.00000 -0.00008 -0.00021 -0.00029 1.62008 D49 -0.43058 0.00000 -0.00009 -0.00021 -0.00029 -0.43087 D50 1.77595 0.00000 -0.00019 -0.00006 -0.00025 1.77569 D51 -2.45627 0.00000 -0.00018 -0.00006 -0.00024 -2.45651 D52 -0.34275 0.00000 -0.00012 -0.00005 -0.00018 -0.34293 D53 -1.61863 0.00000 -0.00009 -0.00003 -0.00012 -1.61875 D54 0.43234 0.00000 -0.00009 -0.00002 -0.00010 0.43224 D55 2.54586 0.00000 -0.00003 -0.00002 -0.00004 2.54582 D56 2.73428 0.00000 0.00001 -0.00019 -0.00017 2.73411 D57 -1.52610 0.00000 0.00001 -0.00020 -0.00019 -1.52628 D58 0.59343 0.00000 0.00001 -0.00020 -0.00020 0.59323 D59 0.60396 0.00000 0.00002 -0.00019 -0.00017 0.60379 D60 2.62677 0.00000 0.00002 -0.00020 -0.00018 2.62659 D61 -1.53689 0.00000 0.00001 -0.00020 -0.00019 -1.53708 D62 -1.41740 0.00000 0.00002 -0.00017 -0.00015 -1.41755 D63 0.60541 0.00000 0.00002 -0.00019 -0.00017 0.60524 D64 2.72494 0.00000 0.00001 -0.00019 -0.00018 2.72476 D65 3.01450 0.00000 -0.00009 0.00000 -0.00009 3.01441 D66 0.98042 0.00000 -0.00010 0.00000 -0.00009 0.98033 D67 -1.13780 0.00000 -0.00008 0.00001 -0.00008 -1.13788 D68 0.87581 0.00000 -0.00009 -0.00001 -0.00010 0.87570 D69 -1.15828 0.00000 -0.00010 0.00000 -0.00010 -1.15838 D70 3.00669 0.00000 -0.00008 0.00000 -0.00009 3.00661 D71 -1.14760 0.00000 -0.00010 -0.00001 -0.00011 -1.14771 D72 3.10150 0.00000 -0.00010 0.00000 -0.00011 3.10140 D73 0.98328 0.00000 -0.00009 0.00000 -0.00009 0.98319 D74 0.62050 0.00000 0.00013 0.00017 0.00030 0.62080 D75 2.74941 0.00000 0.00014 0.00018 0.00032 2.74974 D76 -1.49384 0.00000 0.00015 0.00020 0.00034 -1.49350 D77 2.75262 0.00000 0.00014 0.00018 0.00031 2.75294 D78 -1.40165 0.00000 0.00015 0.00019 0.00034 -1.40131 D79 0.63828 0.00000 0.00015 0.00020 0.00036 0.63864 D80 -1.49735 0.00000 0.00014 0.00017 0.00031 -1.49704 D81 0.63156 0.00000 0.00016 0.00018 0.00034 0.63190 D82 2.67150 0.00000 0.00016 0.00019 0.00036 2.67185 D83 -2.75395 0.00000 0.00014 0.00007 0.00021 -2.75374 D84 1.49604 0.00000 0.00015 0.00005 0.00020 1.49624 D85 -0.62178 0.00000 0.00013 0.00005 0.00018 -0.62160 D86 1.40017 0.00000 0.00020 0.00008 0.00029 1.40046 D87 -0.63302 0.00000 0.00021 0.00006 0.00027 -0.63275 D88 -2.75084 0.00000 0.00019 0.00006 0.00025 -2.75059 D89 -0.63980 0.00000 0.00020 0.00009 0.00029 -0.63950 D90 -2.67299 0.00000 0.00021 0.00007 0.00028 -2.67271 D91 1.49237 0.00000 0.00019 0.00007 0.00026 1.49263 D92 -0.98338 0.00000 -0.00006 0.00001 -0.00005 -0.98343 D93 -3.00674 0.00000 -0.00006 0.00002 -0.00004 -3.00679 D94 1.13771 0.00000 -0.00006 0.00003 -0.00004 1.13768 D95 1.14755 0.00000 -0.00007 -0.00001 -0.00008 1.14747 D96 -0.87581 0.00000 -0.00007 0.00000 -0.00007 -0.87588 D97 -3.01454 0.00000 -0.00007 0.00000 -0.00006 -3.01460 D98 -3.10156 0.00000 -0.00007 0.00001 -0.00006 -3.10163 D99 1.15826 0.00000 -0.00007 0.00002 -0.00006 1.15820 D100 -0.98047 0.00000 -0.00007 0.00002 -0.00005 -0.98052 D101 -0.59188 0.00000 -0.00002 -0.00008 -0.00010 -0.59198 D102 1.53850 0.00000 -0.00006 -0.00006 -0.00012 1.53838 D103 -2.72338 0.00000 -0.00005 -0.00004 -0.00008 -2.72347 D104 1.52767 0.00000 -0.00003 -0.00007 -0.00010 1.52757 D105 -2.62514 0.00000 -0.00007 -0.00005 -0.00012 -2.62526 D106 -0.60384 0.00000 -0.00005 -0.00003 -0.00008 -0.60392 D107 -2.73277 0.00000 -0.00002 -0.00006 -0.00008 -2.73285 D108 -0.60239 0.00000 -0.00006 -0.00004 -0.00010 -0.60250 D109 1.41891 0.00000 -0.00004 -0.00002 -0.00007 1.41885 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-6.328078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5825 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5369 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1031 -DE/DX = 0.0 ! ! R4 R(1,28) 1.5256 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1031 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5255 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3435 -DE/DX = 0.0 ! ! R9 R(3,16) 1.4721 -DE/DX = 0.0 ! ! R10 R(4,19) 1.4721 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1052 -DE/DX = 0.0 ! ! R12 R(7,9) 1.1111 -DE/DX = 0.0 ! ! R13 R(7,10) 1.5432 -DE/DX = 0.0 ! ! R14 R(10,11) 1.105 -DE/DX = 0.0 ! ! R15 R(10,12) 1.1078 -DE/DX = 0.0 ! ! R16 R(10,13) 1.5395 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1042 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1064 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5459 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1081 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1087 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1081 -DE/DX = 0.0 ! ! R23 R(19,21) 1.1087 -DE/DX = 0.0 ! ! R24 R(19,22) 1.5459 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1042 -DE/DX = 0.0 ! ! R26 R(22,24) 1.1064 -DE/DX = 0.0 ! ! R27 R(22,25) 1.5395 -DE/DX = 0.0 ! ! R28 R(25,26) 1.1078 -DE/DX = 0.0 ! ! R29 R(25,27) 1.105 -DE/DX = 0.0 ! ! R30 R(25,28) 1.5433 -DE/DX = 0.0 ! ! R31 R(28,29) 1.1052 -DE/DX = 0.0 ! ! R32 R(28,30) 1.1111 -DE/DX = 0.0 ! ! A1 A(2,1,4) 85.5413 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.6939 -DE/DX = 0.0 ! ! A3 A(2,1,28) 120.9139 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.815 -DE/DX = 0.0 ! ! A5 A(4,1,28) 112.15 -DE/DX = 0.0 ! ! A6 A(5,1,28) 110.66 -DE/DX = 0.0 ! ! A7 A(1,2,3) 85.542 -DE/DX = 0.0 ! ! A8 A(1,2,6) 111.6893 -DE/DX = 0.0 ! ! A9 A(1,2,7) 120.916 -DE/DX = 0.0 ! ! A10 A(3,2,6) 113.811 -DE/DX = 0.0 ! ! A11 A(3,2,7) 112.154 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.6614 -DE/DX = 0.0 ! ! A13 A(2,3,4) 94.4574 -DE/DX = 0.0 ! ! A14 A(2,3,16) 123.3188 -DE/DX = 0.0 ! ! A15 A(4,3,16) 141.2643 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.4593 -DE/DX = 0.0 ! ! A17 A(1,4,19) 123.3191 -DE/DX = 0.0 ! ! A18 A(3,4,19) 141.2644 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.6698 -DE/DX = 0.0 ! ! A20 A(2,7,9) 110.0117 -DE/DX = 0.0 ! ! A21 A(2,7,10) 111.978 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.9856 -DE/DX = 0.0 ! ! A23 A(8,7,10) 109.771 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2467 -DE/DX = 0.0 ! ! A25 A(7,10,11) 109.4111 -DE/DX = 0.0 ! ! A26 A(7,10,12) 109.0474 -DE/DX = 0.0 ! ! A27 A(7,10,13) 113.3026 -DE/DX = 0.0 ! ! A28 A(11,10,12) 106.316 -DE/DX = 0.0 ! ! A29 A(11,10,13) 109.634 -DE/DX = 0.0 ! ! A30 A(12,10,13) 108.8884 -DE/DX = 0.0 ! ! A31 A(10,13,14) 109.8857 -DE/DX = 0.0 ! ! A32 A(10,13,15) 109.4115 -DE/DX = 0.0 ! ! A33 A(10,13,16) 111.733 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4577 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.7626 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.4475 -DE/DX = 0.0 ! ! A37 A(3,16,13) 108.2671 -DE/DX = 0.0 ! ! A38 A(3,16,17) 111.2747 -DE/DX = 0.0 ! ! A39 A(3,16,18) 110.5213 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.3092 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.461 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.0175 -DE/DX = 0.0 ! ! A43 A(4,19,20) 111.2809 -DE/DX = 0.0 ! ! A44 A(4,19,21) 110.5164 -DE/DX = 0.0 ! ! A45 A(4,19,22) 108.2631 -DE/DX = 0.0 ! ! A46 A(20,19,21) 106.0177 -DE/DX = 0.0 ! ! A47 A(20,19,22) 110.3154 -DE/DX = 0.0 ! ! A48 A(21,19,22) 110.4575 -DE/DX = 0.0 ! ! A49 A(19,22,23) 109.7655 -DE/DX = 0.0 ! ! A50 A(19,22,24) 109.448 -DE/DX = 0.0 ! ! A51 A(19,22,25) 111.7284 -DE/DX = 0.0 ! ! A52 A(23,22,24) 106.4554 -DE/DX = 0.0 ! ! A53 A(23,22,25) 109.8889 -DE/DX = 0.0 ! ! A54 A(24,22,25) 109.4121 -DE/DX = 0.0 ! ! A55 A(22,25,26) 108.8876 -DE/DX = 0.0 ! ! A56 A(22,25,27) 109.6336 -DE/DX = 0.0 ! ! A57 A(22,25,28) 113.3075 -DE/DX = 0.0 ! ! A58 A(26,25,27) 106.3143 -DE/DX = 0.0 ! ! A59 A(26,25,28) 109.046 -DE/DX = 0.0 ! ! A60 A(27,25,28) 109.4101 -DE/DX = 0.0 ! ! A61 A(1,28,25) 111.9811 -DE/DX = 0.0 ! ! A62 A(1,28,29) 109.6704 -DE/DX = 0.0 ! ! A63 A(1,28,30) 110.0105 -DE/DX = 0.0 ! ! A64 A(25,28,29) 109.7718 -DE/DX = 0.0 ! ! A65 A(25,28,30) 109.2457 -DE/DX = 0.0 ! ! A66 A(29,28,30) 105.983 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0024 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 113.8804 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) -113.2132 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -113.8801 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -0.0021 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) 132.9043 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) 113.2125 -DE/DX = 0.0 ! ! D8 D(28,1,2,6) -132.9095 -DE/DX = 0.0 ! ! D9 D(28,1,2,7) -0.0031 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0027 -DE/DX = 0.0 ! ! D11 D(2,1,4,19) 170.9591 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) 111.766 -DE/DX = 0.0 ! ! D13 D(5,1,4,19) -77.2722 -DE/DX = 0.0 ! ! D14 D(28,1,4,3) -121.6459 -DE/DX = 0.0 ! ! D15 D(28,1,4,19) 49.3159 -DE/DX = 0.0 ! ! D16 D(2,1,28,25) -116.154 -DE/DX = 0.0 ! ! D17 D(2,1,28,29) 121.7264 -DE/DX = 0.0 ! ! D18 D(2,1,28,30) 5.5341 -DE/DX = 0.0 ! ! D19 D(4,1,28,25) -17.7627 -DE/DX = 0.0 ! ! D20 D(4,1,28,29) -139.8824 -DE/DX = 0.0 ! ! D21 D(4,1,28,30) 103.9253 -DE/DX = 0.0 ! ! D22 D(5,1,28,25) 110.5109 -DE/DX = 0.0 ! ! D23 D(5,1,28,29) -11.6087 -DE/DX = 0.0 ! ! D24 D(5,1,28,30) -127.801 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0027 -DE/DX = 0.0 ! ! D26 D(1,2,3,16) -170.9537 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) -111.7664 -DE/DX = 0.0 ! ! D28 D(6,2,3,16) 77.2826 -DE/DX = 0.0 ! ! D29 D(7,2,3,4) 121.6437 -DE/DX = 0.0 ! ! D30 D(7,2,3,16) -49.3073 -DE/DX = 0.0 ! ! D31 D(1,2,7,8) -121.814 -DE/DX = 0.0 ! ! D32 D(1,2,7,9) -5.6181 -DE/DX = 0.0 ! ! D33 D(1,2,7,10) 116.0699 -DE/DX = 0.0 ! ! D34 D(3,2,7,8) 139.7902 -DE/DX = 0.0 ! ! D35 D(3,2,7,9) -104.0139 -DE/DX = 0.0 ! ! D36 D(3,2,7,10) 17.6741 -DE/DX = 0.0 ! ! D37 D(6,2,7,8) 11.5177 -DE/DX = 0.0 ! ! D38 D(6,2,7,9) 127.7136 -DE/DX = 0.0 ! ! D39 D(6,2,7,10) -110.5984 -DE/DX = 0.0 ! ! D40 D(2,3,4,1) 0.0028 -DE/DX = 0.0 ! ! D41 D(2,3,4,19) -167.8872 -DE/DX = 0.0 ! ! D42 D(16,3,4,1) 167.8782 -DE/DX = 0.0 ! ! D43 D(16,3,4,19) -0.0118 -DE/DX = 0.0 ! ! D44 D(2,3,16,13) 19.7113 -DE/DX = 0.0 ! ! D45 D(2,3,16,17) -101.672 -DE/DX = 0.0 ! ! D46 D(2,3,16,18) 140.8169 -DE/DX = 0.0 ! ! D47 D(4,3,16,13) -145.776 -DE/DX = 0.0 ! ! D48 D(4,3,16,17) 92.8407 -DE/DX = 0.0 ! ! D49 D(4,3,16,18) -24.6704 -DE/DX = 0.0 ! ! D50 D(1,4,19,20) 101.7542 -DE/DX = 0.0 ! ! D51 D(1,4,19,21) -140.7336 -DE/DX = 0.0 ! ! D52 D(1,4,19,22) -19.638 -DE/DX = 0.0 ! ! D53 D(3,4,19,20) -92.7409 -DE/DX = 0.0 ! ! D54 D(3,4,19,21) 24.7713 -DE/DX = 0.0 ! ! D55 D(3,4,19,22) 145.8669 -DE/DX = 0.0 ! ! D56 D(2,7,10,11) 156.6627 -DE/DX = 0.0 ! ! D57 D(2,7,10,12) -87.4389 -DE/DX = 0.0 ! ! D58 D(2,7,10,13) 34.001 -DE/DX = 0.0 ! ! D59 D(8,7,10,11) 34.6045 -DE/DX = 0.0 ! ! D60 D(8,7,10,12) 150.5029 -DE/DX = 0.0 ! ! D61 D(8,7,10,13) -88.0572 -DE/DX = 0.0 ! ! D62 D(9,7,10,11) -81.211 -DE/DX = 0.0 ! ! D63 D(9,7,10,12) 34.6874 -DE/DX = 0.0 ! ! D64 D(9,7,10,13) 156.1273 -DE/DX = 0.0 ! ! D65 D(7,10,13,14) 172.7182 -DE/DX = 0.0 ! ! D66 D(7,10,13,15) 56.1738 -DE/DX = 0.0 ! ! D67 D(7,10,13,16) -65.191 -DE/DX = 0.0 ! ! D68 D(11,10,13,14) 50.18 -DE/DX = 0.0 ! ! D69 D(11,10,13,15) -66.3643 -DE/DX = 0.0 ! ! D70 D(11,10,13,16) 172.2708 -DE/DX = 0.0 ! ! D71 D(12,10,13,14) -65.7527 -DE/DX = 0.0 ! ! D72 D(12,10,13,15) 177.7029 -DE/DX = 0.0 ! ! D73 D(12,10,13,16) 56.338 -DE/DX = 0.0 ! ! D74 D(10,13,16,3) 35.5523 -DE/DX = 0.0 ! ! D75 D(10,13,16,17) 157.5297 -DE/DX = 0.0 ! ! D76 D(10,13,16,18) -85.5905 -DE/DX = 0.0 ! ! D77 D(14,13,16,3) 157.7138 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -80.3088 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 36.5709 -DE/DX = 0.0 ! ! D80 D(15,13,16,3) -85.7918 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) 36.1857 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 153.0654 -DE/DX = 0.0 ! ! D83 D(4,19,22,23) -157.7897 -DE/DX = 0.0 ! ! D84 D(4,19,22,24) 85.7167 -DE/DX = 0.0 ! ! D85 D(4,19,22,25) -35.6254 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) 80.224 -DE/DX = 0.0 ! ! D87 D(20,19,22,24) -36.2696 -DE/DX = 0.0 ! ! D88 D(20,19,22,25) -157.6116 -DE/DX = 0.0 ! ! D89 D(21,19,22,23) -36.6576 -DE/DX = 0.0 ! ! D90 D(21,19,22,24) -153.1512 -DE/DX = 0.0 ! ! D91 D(21,19,22,25) 85.5068 -DE/DX = 0.0 ! ! D92 D(19,22,25,26) -56.3437 -DE/DX = 0.0 ! ! D93 D(19,22,25,27) -172.2737 -DE/DX = 0.0 ! ! D94 D(19,22,25,28) 65.1863 -DE/DX = 0.0 ! ! D95 D(23,22,25,26) 65.7498 -DE/DX = 0.0 ! ! D96 D(23,22,25,27) -50.1803 -DE/DX = 0.0 ! ! D97 D(23,22,25,28) -172.7203 -DE/DX = 0.0 ! ! D98 D(24,22,25,26) -177.7065 -DE/DX = 0.0 ! ! D99 D(24,22,25,27) 66.3635 -DE/DX = 0.0 ! ! D100 D(24,22,25,28) -56.1766 -DE/DX = 0.0 ! ! D101 D(22,25,28,1) -33.9122 -DE/DX = 0.0 ! ! D102 D(22,25,28,29) 88.1494 -DE/DX = 0.0 ! ! D103 D(22,25,28,30) -156.0384 -DE/DX = 0.0 ! ! D104 D(26,25,28,1) 87.5288 -DE/DX = 0.0 ! ! D105 D(26,25,28,29) -150.4096 -DE/DX = 0.0 ! ! D106 D(26,25,28,30) -34.5974 -DE/DX = 0.0 ! ! D107 D(27,25,28,1) -156.5762 -DE/DX = 0.0 ! ! D108 D(27,25,28,29) -34.5145 -DE/DX = 0.0 ! ! D109 D(27,25,28,30) 81.2977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726725 -0.886447 -0.839257 2 6 0 -0.844375 -0.706588 -0.898554 3 6 0 -0.564460 0.778941 -0.621043 4 6 0 0.769410 0.626215 -0.570639 5 1 0 1.141215 -1.176638 -1.819484 6 1 0 -1.239474 -0.904074 -1.909404 7 6 0 -1.745308 -1.330295 0.162859 8 1 0 -2.471591 -2.010249 -0.318479 9 1 0 -1.142581 -1.962687 0.849325 10 6 0 -2.496237 -0.260942 0.983954 11 1 0 -3.407911 -0.706802 1.421077 12 1 0 -1.862288 0.050745 1.837310 13 6 0 -2.872794 0.984866 0.161695 14 1 0 -3.516608 1.651023 0.762611 15 1 0 -3.471891 0.678508 -0.716541 16 6 0 -1.620692 1.757091 -0.313415 17 1 0 -1.864355 2.377466 -1.198639 18 1 0 -1.280161 2.463137 0.470585 19 6 0 1.993254 1.343369 -0.177029 20 1 0 2.434982 1.886455 -1.035931 21 1 0 1.763666 2.113645 0.586609 22 6 0 3.000580 0.312244 0.381462 23 1 0 3.732715 0.820661 1.033249 24 1 0 3.577349 -0.128753 -0.453374 25 6 0 2.293402 -0.809479 1.163523 26 1 0 1.685862 -0.355607 1.971074 27 1 0 3.046434 -1.446180 1.662085 28 6 0 1.382085 -1.688284 0.280974 29 1 0 1.968639 -2.519657 -0.150617 30 1 0 0.602758 -2.161172 0.916181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582474 0.000000 3 C 2.118559 1.536932 0.000000 4 C 1.536920 2.118536 1.343531 0.000000 5 H 1.103113 2.238667 2.858300 2.224439 0.000000 6 H 2.238631 1.103142 2.224424 2.858268 2.397928 7 C 2.704105 1.525545 2.541216 3.269519 3.505040 8 H 3.429777 2.164220 3.392385 4.185524 4.000036 9 H 2.739326 2.172969 3.164290 3.517729 3.599463 10 C 3.755374 2.543832 2.718296 3.724011 4.682822 11 H 4.715570 3.457225 3.803013 4.816003 5.605045 12 H 3.839965 3.015734 2.873696 3.613200 4.888726 13 C 4.178547 2.845984 2.446117 3.732371 4.970859 14 H 5.197174 3.931746 3.374938 4.604101 6.029776 15 H 4.482469 2.975812 2.910733 4.244133 5.093015 16 C 3.574237 2.648541 1.472086 2.656621 4.301527 17 H 4.182819 3.262177 2.139772 3.224590 4.695802 18 H 4.118614 3.480173 2.130820 2.942647 4.935122 19 C 2.648531 3.574222 2.656619 1.472084 3.126350 20 H 3.262791 4.182933 3.224185 2.139820 3.416186 21 H 3.479783 4.118410 2.942792 2.130778 4.123431 22 C 2.845598 4.178534 3.732604 2.446057 3.243173 23 H 3.931471 5.197510 4.604794 3.375120 4.340870 24 H 2.974737 4.481487 4.243419 2.910026 2.983131 25 C 2.543919 3.756115 3.724933 2.718655 3.218799 26 H 3.016570 3.841882 3.615276 2.874745 3.916511 27 H 3.457030 4.716171 4.816886 3.803250 3.977918 28 C 1.525568 2.704097 3.269537 2.541165 2.175253 29 H 2.164244 3.429239 4.185527 3.392798 2.296399 30 H 2.172983 2.739211 3.517061 3.163531 2.956874 6 7 8 9 10 6 H 0.000000 7 C 2.175271 0.000000 8 H 2.296253 1.105220 0.000000 9 H 2.956457 1.111052 1.769830 0.000000 10 C 3.219409 1.543246 2.181058 2.178634 0.000000 11 H 3.979088 2.176260 2.366796 2.652521 1.104997 12 H 3.916305 2.173648 3.044072 2.355420 1.107817 13 C 3.244269 2.575110 3.059778 3.486336 1.539461 14 H 4.342065 3.519299 3.957996 4.324630 2.178477 15 H 2.985159 2.791007 2.896285 3.854028 2.173971 16 C 3.126390 3.126391 3.862241 3.926488 2.553860 17 H 3.415285 3.951625 4.516133 4.853045 3.481979 18 H 4.123605 3.834211 4.696095 4.444129 3.027043 19 C 4.301472 4.608779 5.585839 4.670853 4.906854 20 H 4.695917 5.409196 6.306623 5.582924 5.745273 21 H 4.935135 4.934894 5.980225 5.013160 4.893191 22 C 4.970469 5.026845 5.985695 4.749736 5.559365 23 H 6.029642 5.949195 6.952311 5.616882 6.322352 24 H 5.091457 5.491277 6.336237 5.228583 6.242742 25 C 4.683273 4.193299 5.132576 3.637938 4.824291 26 H 4.890452 3.999073 5.026362 3.441093 4.298060 27 H 5.605214 5.022141 5.889771 4.298279 5.708402 28 C 3.505041 3.150031 3.913288 2.602356 4.192000 29 H 3.999429 3.912320 4.472507 3.315085 5.130708 30 H 3.599729 2.602165 3.316442 1.757860 3.635827 11 12 13 14 15 11 H 0.000000 12 H 1.770898 0.000000 13 C 2.175807 2.168269 0.000000 14 H 2.450456 2.540206 1.104248 0.000000 15 H 2.548056 3.083353 1.106378 1.770784 0.000000 16 C 3.503340 2.756012 1.545905 2.182563 2.180090 17 H 4.331073 3.824999 2.192440 2.665363 2.388107 18 H 3.934371 2.833097 2.194807 2.397187 3.065592 19 C 5.994141 4.538021 4.890979 5.597870 5.531810 20 H 6.848451 5.485606 5.515402 6.221865 6.037574 21 H 5.949494 4.355152 4.790768 5.303423 5.582910 22 C 6.571759 5.082850 5.915847 6.664184 6.575154 23 H 7.312462 5.704677 6.664782 7.301742 7.415411 24 H 7.255451 5.905007 6.574405 7.414206 7.100192 25 C 5.708052 4.296945 5.559938 6.322264 6.243985 26 H 5.135403 3.573847 5.084493 5.705493 5.907207 27 H 6.501026 5.134884 6.572549 7.312677 7.256771 28 C 5.020678 3.996543 5.026326 5.948121 5.491614 29 H 5.887610 5.023427 5.984872 6.951007 6.336237 30 H 4.295995 3.437660 4.748290 5.614765 5.228033 16 17 18 19 20 16 C 0.000000 17 H 1.108087 0.000000 18 H 1.108656 1.770574 0.000000 19 C 3.640106 4.122401 3.519734 0.000000 20 H 4.121559 4.330342 4.050239 1.108052 0.000000 21 H 3.520092 4.052066 3.066021 1.108683 1.770569 22 C 4.891482 5.516290 4.791558 1.545910 2.192497 23 H 5.599050 6.223516 5.305020 2.182594 2.664870 24 H 5.531331 6.037276 5.582741 2.180107 2.388606 25 C 4.908030 5.746596 4.894949 2.553805 3.482198 26 H 4.540450 5.488243 4.358219 2.755967 3.824931 27 H 5.995465 6.849807 5.951625 3.503300 4.331237 28 C 4.608750 5.409154 4.935362 3.126374 3.952416 29 H 5.585729 6.306505 5.980704 3.863194 4.518305 30 H 4.669948 5.581966 5.012800 3.925607 4.852944 21 22 23 24 25 21 H 0.000000 22 C 2.194787 0.000000 23 H 2.397592 1.104235 0.000000 24 H 3.065838 1.106387 1.770755 0.000000 25 C 3.026236 1.539475 2.178520 2.173997 0.000000 26 H 2.831961 2.168265 2.540222 3.083364 1.107810 27 H 3.933764 2.175811 2.450507 2.548068 1.104993 28 C 3.833234 2.575216 3.519401 2.791163 1.543272 29 H 4.696062 3.060665 3.958690 2.897591 2.181087 30 H 4.441890 3.486153 4.324542 3.854167 2.178653 26 27 28 29 30 26 H 0.000000 27 H 1.770870 0.000000 28 C 2.173648 2.176267 0.000000 29 H 3.043788 2.366407 1.105214 0.000000 30 H 2.354990 2.653137 1.111063 1.769802 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791229 -0.616442 1.022090 2 6 0 0.791245 -0.616469 1.022364 3 6 0 0.671900 0.817003 0.480999 4 6 0 -0.671631 0.816990 0.480712 5 1 0 -1.199170 -0.673496 2.045412 6 1 0 1.198758 -0.673501 2.045889 7 6 0 1.575189 -1.524077 0.079515 8 1 0 2.236895 -2.187131 0.666044 9 1 0 0.879279 -2.194069 -0.469354 10 6 0 2.411682 -0.717432 -0.935970 11 1 0 3.249802 -1.339870 -1.298108 12 1 0 1.785895 -0.492111 -1.821903 13 6 0 2.957861 0.602837 -0.362804 14 1 0 3.650378 1.068307 -1.086075 15 1 0 3.550582 0.391349 0.547157 16 6 0 1.820286 1.591168 -0.017916 17 1 0 2.165761 2.327927 0.734208 18 1 0 1.533237 2.179254 -0.912832 19 6 0 -1.819819 1.591231 -0.018533 20 1 0 -2.164581 2.329067 0.732811 21 1 0 -1.532784 2.178088 -0.914294 22 6 0 -2.957985 0.603046 -0.361906 23 1 0 -3.651364 1.068514 -1.084333 24 1 0 -3.549610 0.391729 0.548817 25 6 0 -2.412609 -0.717350 -0.935579 26 1 0 -1.787952 -0.492181 -1.822342 27 1 0 -3.251223 -1.339768 -1.296591 28 6 0 -1.574841 -1.524007 0.078886 29 1 0 -2.235612 -2.188173 0.665199 30 1 0 -0.878580 -2.192927 -0.470866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7386417 0.7181371 0.6063866 ********************************************************************** 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 -- -1.11705 -1.05334 -1.00407 -0.96717 -0.92995 Alpha occ. eigenvalues -- -0.85718 -0.81859 -0.80594 -0.74185 -0.69442 Alpha occ. eigenvalues -- -0.67083 -0.61703 -0.60025 -0.58670 -0.56494 Alpha occ. eigenvalues -- -0.55992 -0.52339 -0.51321 -0.50700 -0.50209 Alpha occ. eigenvalues -- -0.46832 -0.46821 -0.46134 -0.45148 -0.44117 Alpha occ. eigenvalues -- -0.43154 -0.43134 -0.41839 -0.40164 -0.40113 Alpha occ. eigenvalues -- -0.38907 -0.37168 -0.32022 Alpha virt. eigenvalues -- 0.05940 0.13484 0.13614 0.15014 0.15712 Alpha virt. eigenvalues -- 0.16092 0.16238 0.16444 0.16890 0.17897 Alpha virt. eigenvalues -- 0.17952 0.18372 0.19760 0.19955 0.20538 Alpha virt. eigenvalues -- 0.21185 0.21277 0.21612 0.22426 0.22565 Alpha virt. eigenvalues -- 0.22659 0.23133 0.23157 0.23210 0.23875 Alpha virt. eigenvalues -- 0.23996 0.24053 0.24248 0.24292 0.24559 Alpha virt. eigenvalues -- 0.24576 0.25218 0.25561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11705 -1.05334 -1.00407 -0.96717 -0.92995 1 1 C 1S 0.37311 0.13379 -0.21253 0.12352 -0.11127 2 1PX 0.07617 -0.08428 -0.11737 -0.03036 0.07230 3 1PY 0.07291 0.00815 -0.06887 -0.14053 0.07461 4 1PZ -0.06237 -0.04448 -0.02435 -0.03099 0.03530 5 2 C 1S 0.37312 -0.13374 -0.21255 0.12354 0.11122 6 1PX -0.07614 -0.08429 0.11736 0.03037 0.07232 7 1PY 0.07291 -0.00813 -0.06888 -0.14054 -0.07461 8 1PZ -0.06240 0.04447 -0.02433 -0.03098 -0.03528 9 3 C 1S 0.37755 -0.14369 -0.16346 -0.26956 -0.10446 10 1PX -0.08842 -0.12727 0.15747 0.02669 -0.09781 11 1PY -0.10254 0.00379 0.09887 -0.10797 -0.07777 12 1PZ 0.01779 0.02214 -0.07503 0.03449 0.03029 13 4 C 1S 0.37755 0.14374 -0.16346 -0.26954 0.10447 14 1PX 0.08841 -0.12728 -0.15744 -0.02671 -0.09781 15 1PY -0.10253 -0.00379 0.09887 -0.10797 0.07780 16 1PZ 0.01784 -0.02215 -0.07507 0.03447 -0.03034 17 5 H 1S 0.12951 0.05716 -0.08042 0.05267 -0.05010 18 6 H 1S 0.12951 -0.05712 -0.08045 0.05267 0.05007 19 7 C 1S 0.21370 -0.22283 0.09276 0.32849 0.33422 20 1PX -0.03750 -0.03640 0.07898 -0.00911 0.03455 21 1PY 0.06619 -0.06380 0.00948 -0.01128 0.00539 22 1PZ 0.01659 0.01859 -0.06938 -0.00973 -0.01962 23 8 H 1S 0.07541 -0.09095 0.04510 0.14765 0.15683 24 9 H 1S 0.09625 -0.07067 0.03405 0.17168 0.13153 25 10 C 1S 0.15814 -0.29750 0.28973 0.17542 0.22137 26 1PX -0.03170 0.00802 0.02769 -0.04024 -0.04398 27 1PY 0.01371 -0.04307 0.05065 -0.08954 -0.10831 28 1PZ 0.04345 -0.05405 0.02161 0.02947 0.02948 29 11 H 1S 0.05309 -0.11505 0.12624 0.08572 0.11088 30 12 H 1S 0.06996 -0.12268 0.12106 0.06832 0.08706 31 13 C 1S 0.13888 -0.31968 0.33571 -0.09722 -0.14185 32 1PX -0.04859 0.06533 -0.03208 0.03535 0.03167 33 1PY -0.01755 0.02224 -0.01938 -0.10059 -0.13294 34 1PZ 0.00736 -0.00081 -0.01877 -0.02673 -0.03497 35 14 H 1S 0.04584 -0.12361 0.14653 -0.04620 -0.07140 36 15 H 1S 0.05905 -0.13374 0.13828 -0.03454 -0.05503 37 16 C 1S 0.16023 -0.27284 0.20472 -0.30997 -0.33546 38 1PX -0.03535 -0.02754 0.08361 0.04177 -0.01644 39 1PY -0.06262 0.07351 -0.03089 0.00450 -0.00466 40 1PZ 0.01301 0.00491 -0.03765 -0.01418 -0.00485 41 17 H 1S 0.05552 -0.10320 0.08242 -0.13723 -0.15687 42 18 H 1S 0.06056 -0.10296 0.08925 -0.14016 -0.14610 43 19 C 1S 0.16022 0.27289 0.20471 -0.30991 0.33550 44 1PX 0.03533 -0.02757 -0.08363 -0.04178 -0.01643 45 1PY -0.06262 -0.07352 -0.03088 0.00450 0.00467 46 1PZ 0.01305 -0.00485 -0.03760 -0.01421 0.00488 47 20 H 1S 0.05551 0.10321 0.08242 -0.13723 0.15690 48 21 H 1S 0.06057 0.10300 0.08925 -0.14011 0.14609 49 22 C 1S 0.13885 0.31972 0.33567 -0.09717 0.14188 50 1PX 0.04858 0.06534 0.03207 -0.03539 0.03174 51 1PY -0.01754 -0.02224 -0.01939 -0.10057 0.13295 52 1PZ 0.00733 0.00074 -0.01883 -0.02668 0.03492 53 23 H 1S 0.04583 0.12362 0.14652 -0.04617 0.07141 54 24 H 1S 0.05905 0.13376 0.13824 -0.03453 0.05503 55 25 C 1S 0.15807 0.29752 0.28973 0.17542 -0.22140 56 1PX 0.03173 0.00808 -0.02763 0.04027 -0.04402 57 1PY 0.01370 0.04308 0.05065 -0.08952 0.10833 58 1PZ 0.04341 0.05404 0.02162 0.02942 -0.02942 59 26 H 1S 0.06991 0.12269 0.12109 0.06833 -0.08708 60 27 H 1S 0.05307 0.11506 0.12624 0.08572 -0.11090 61 28 C 1S 0.21366 0.22282 0.09275 0.32846 -0.33427 62 1PX 0.03748 -0.03645 -0.07900 0.00907 0.03459 63 1PY 0.06618 0.06381 0.00948 -0.01129 -0.00538 64 1PZ 0.01664 -0.01854 -0.06934 -0.00971 0.01958 65 29 H 1S 0.07540 0.09093 0.04508 0.14767 -0.15686 66 30 H 1S 0.09626 0.07067 0.03406 0.17165 -0.13153 6 7 8 9 10 O O O O O Eigenvalues -- -0.85718 -0.81859 -0.80594 -0.74185 -0.69442 1 1 C 1S -0.25148 -0.04138 0.26122 -0.20426 0.20592 2 1PX 0.12976 -0.09217 0.02893 0.10474 -0.07695 3 1PY 0.00343 -0.14275 -0.10408 0.03582 0.15659 4 1PZ 0.02321 -0.05536 0.10464 -0.03743 0.03458 5 2 C 1S 0.25155 -0.04138 0.26108 0.20436 -0.20611 6 1PX 0.12982 0.09220 -0.02903 0.10468 -0.07681 7 1PY -0.00346 -0.14276 -0.10410 -0.03579 -0.15651 8 1PZ -0.02310 -0.05529 0.10464 0.03755 -0.03466 9 3 C 1S 0.18634 -0.02308 -0.25617 -0.06505 -0.21646 10 1PX 0.13543 0.12242 0.15302 -0.05574 -0.13381 11 1PY -0.01453 0.14319 -0.10507 -0.10715 0.09439 12 1PZ 0.00731 -0.08136 0.06764 0.05512 -0.03929 13 4 C 1S -0.18638 -0.02303 -0.25608 0.06501 0.21668 14 1PX 0.13536 -0.12242 -0.15310 -0.05567 -0.13367 15 1PY 0.01455 0.14321 -0.10511 0.10707 -0.09430 16 1PZ -0.00722 -0.08145 0.06760 -0.05512 0.03926 17 5 H 1S -0.12922 -0.01927 0.17417 -0.13936 0.12612 18 6 H 1S 0.12929 -0.01925 0.17409 0.13943 -0.12621 19 7 C 1S 0.20308 0.26343 -0.02726 0.01870 0.24324 20 1PX -0.06776 -0.05302 -0.08846 -0.06165 0.02772 21 1PY 0.00575 -0.09220 0.01104 0.02486 -0.20411 22 1PZ 0.11134 0.03250 0.16170 0.17944 -0.01549 23 8 H 1S 0.10003 0.14112 0.00364 0.03543 0.19302 24 9 H 1S 0.07323 0.17442 -0.03170 -0.02870 0.16489 25 10 C 1S -0.23657 -0.17936 -0.23291 -0.21950 -0.12841 26 1PX -0.10471 -0.10889 0.03839 0.06470 -0.02186 27 1PY -0.07505 -0.10306 0.09751 0.11635 -0.10009 28 1PZ 0.06702 0.05441 0.06271 0.11730 0.06762 29 11 H 1S -0.14007 -0.10538 -0.13219 -0.13327 -0.04777 30 12 H 1S -0.11071 -0.07972 -0.13589 -0.16341 -0.09458 31 13 C 1S -0.24867 -0.19514 0.21624 0.27110 0.05334 32 1PX -0.07846 -0.08387 0.05354 0.13772 0.06562 33 1PY 0.07959 0.11784 0.10593 0.02934 0.14493 34 1PZ 0.07898 0.06523 0.05539 0.05757 0.03526 35 14 H 1S -0.15054 -0.11459 0.12176 0.16052 0.07408 36 15 H 1S -0.10542 -0.09433 0.12952 0.19335 0.04760 37 16 C 1S 0.16393 0.27268 0.04574 -0.17450 0.11507 38 1PX -0.10423 -0.06053 0.18222 0.14168 0.13555 39 1PY 0.01198 0.08729 -0.00142 -0.08418 0.16100 40 1PZ 0.06423 0.01814 -0.01653 -0.00356 -0.06310 41 17 H 1S 0.08244 0.15032 0.04630 -0.08702 0.11879 42 18 H 1S 0.06070 0.14901 0.00029 -0.12339 0.11411 43 19 C 1S -0.16382 0.27275 0.04569 0.17446 -0.11519 44 1PX -0.10429 0.06063 -0.18219 0.14166 0.13560 45 1PY -0.01195 0.08729 -0.00144 0.08414 -0.16108 46 1PZ -0.06414 0.01805 -0.01645 0.00336 0.06319 47 20 H 1S -0.08236 0.15037 0.04624 0.08702 -0.11893 48 21 H 1S -0.06065 0.14902 0.00024 0.12340 -0.11415 49 22 C 1S 0.24867 -0.19523 0.21622 -0.27104 -0.05331 50 1PX -0.07854 0.08401 -0.05345 0.13763 0.06547 51 1PY -0.07954 0.11784 0.10593 -0.02936 -0.14503 52 1PZ -0.07888 0.06511 0.05544 -0.05777 -0.03513 53 23 H 1S 0.15055 -0.11464 0.12174 -0.16048 -0.07413 54 24 H 1S 0.10540 -0.09439 0.12951 -0.19334 -0.04743 55 25 C 1S 0.23653 -0.17936 -0.23298 0.21950 0.12833 56 1PX -0.10476 0.10900 -0.03831 0.06454 -0.02204 57 1PY 0.07506 -0.10309 0.09754 -0.11630 0.10000 58 1PZ -0.06690 0.05429 0.06279 -0.11740 -0.06739 59 26 H 1S 0.11070 -0.07971 -0.13593 0.16344 0.09439 60 27 H 1S 0.14004 -0.10539 -0.13223 0.13326 0.04777 61 28 C 1S -0.20304 0.26350 -0.02728 -0.01876 -0.24310 62 1PX -0.06781 0.05309 0.08855 -0.06176 0.02748 63 1PY -0.00575 -0.09220 0.01107 -0.02481 0.20404 64 1PZ -0.11123 0.03241 0.16173 -0.17935 0.01558 65 29 H 1S -0.09999 0.14118 0.00361 -0.03540 -0.19293 66 30 H 1S -0.07322 0.17444 -0.03175 0.02863 -0.16480 11 12 13 14 15 O O O O O Eigenvalues -- -0.67083 -0.61703 -0.60025 -0.58670 -0.56494 1 1 C 1S 0.18441 -0.02511 0.00819 -0.19313 -0.06165 2 1PX 0.03875 -0.17865 -0.16615 0.09291 0.03896 3 1PY -0.02286 0.05076 0.05806 0.10326 -0.01521 4 1PZ 0.19119 0.22329 -0.16914 -0.11496 -0.18132 5 2 C 1S 0.18420 -0.02515 0.00817 0.19314 0.06142 6 1PX -0.03891 0.17854 0.16620 0.09310 0.03804 7 1PY -0.02295 0.05095 0.05808 -0.10333 0.01668 8 1PZ 0.19109 0.22327 -0.16909 0.11513 0.18111 9 3 C 1S -0.15667 0.08452 0.00493 -0.16722 -0.01168 10 1PX 0.18235 0.04434 0.24420 -0.12890 -0.00821 11 1PY -0.00571 0.13793 -0.11042 -0.04691 0.04499 12 1PZ 0.04263 0.11449 -0.07721 0.01651 0.06909 13 4 C 1S -0.15654 0.08433 0.00490 0.16727 0.01137 14 1PX -0.18243 -0.04427 -0.24414 -0.12911 -0.00861 15 1PY -0.00579 0.13802 -0.11042 0.04711 -0.04598 16 1PZ 0.04257 0.11447 -0.07732 -0.01657 -0.06745 17 5 H 1S 0.19144 0.16975 -0.06137 -0.19158 -0.15786 18 6 H 1S 0.19128 0.16965 -0.06140 0.19174 0.15730 19 7 C 1S -0.14811 0.02846 0.00418 -0.05424 -0.08857 20 1PX 0.02254 0.27776 0.02164 -0.11103 0.16376 21 1PY 0.10966 -0.03249 0.24913 0.05400 -0.05749 22 1PZ -0.00678 0.11440 0.01992 0.11010 0.10292 23 8 H 1S -0.10240 0.17873 -0.08393 -0.05256 0.08857 24 9 H 1S -0.12769 -0.14281 -0.12607 -0.03531 -0.10893 25 10 C 1S 0.19361 0.02443 0.00884 0.03923 0.05406 26 1PX -0.01570 0.14862 -0.14831 -0.01850 0.27421 27 1PY -0.02169 -0.11023 0.11071 0.06481 -0.18387 28 1PZ -0.15465 0.14106 0.16310 -0.19843 -0.02305 29 11 H 1S 0.12236 0.09776 -0.15002 0.02865 0.24974 30 12 H 1S 0.16816 -0.13542 -0.01347 0.14118 -0.09348 31 13 C 1S -0.19098 -0.02279 -0.01079 -0.04780 -0.07232 32 1PX -0.14652 0.06176 -0.21983 -0.02093 0.16928 33 1PY -0.02303 -0.12309 -0.09430 0.11223 -0.08022 34 1PZ -0.07713 0.14983 0.12651 -0.23411 0.10100 35 14 H 1S -0.12137 -0.08440 -0.18146 0.10575 -0.03116 36 15 H 1S -0.17259 0.11186 -0.00375 -0.17090 0.09853 37 16 C 1S 0.14343 -0.01240 0.00100 0.04884 0.03374 38 1PX -0.02220 -0.07072 -0.02023 0.09076 -0.01543 39 1PY 0.10594 -0.00438 -0.24440 0.20421 0.20437 40 1PZ -0.01609 0.19350 0.04927 -0.20895 0.18977 41 17 H 1S 0.09914 0.06382 -0.09001 0.03910 0.19609 42 18 H 1S 0.11447 -0.09826 -0.11123 0.19406 -0.01104 43 19 C 1S 0.14337 -0.01228 0.00101 -0.04886 -0.03347 44 1PX 0.02232 0.07066 0.02025 0.09095 -0.01712 45 1PY 0.10581 -0.00407 -0.24437 -0.20428 -0.20389 46 1PZ -0.01628 0.19348 0.04910 0.20918 -0.18781 47 20 H 1S 0.09904 0.06394 -0.09024 -0.03927 -0.19451 48 21 H 1S 0.11445 -0.09819 -0.11097 -0.19414 0.01021 49 22 C 1S -0.19105 -0.02284 -0.01079 0.04780 0.07211 50 1PX 0.14653 -0.06168 0.21999 -0.02066 0.16888 51 1PY -0.02316 -0.12284 -0.09427 -0.11225 0.08071 52 1PZ -0.07733 0.14999 0.12620 0.23424 -0.09971 53 23 H 1S -0.12148 -0.08435 -0.18143 -0.10579 0.03064 54 24 H 1S -0.17265 0.11188 -0.00378 0.17095 -0.09775 55 25 C 1S 0.19364 0.02439 0.00883 -0.03917 -0.05391 56 1PX 0.01549 -0.14840 0.14851 -0.01826 0.27468 57 1PY -0.02161 -0.11044 0.11070 -0.06478 0.18268 58 1PZ -0.15466 0.14121 0.16290 0.19841 0.02253 59 26 H 1S 0.16820 -0.13542 -0.01348 -0.14115 0.09362 60 27 H 1S 0.12233 0.09782 -0.15002 -0.02860 -0.24939 61 28 C 1S -0.14831 0.02853 0.00422 0.05422 0.08848 62 1PX -0.02270 -0.27772 -0.02159 -0.11099 0.16382 63 1PY 0.10982 -0.03270 0.24909 -0.05393 0.05732 64 1PZ -0.00661 0.11453 0.01992 -0.11002 -0.10472 65 29 H 1S -0.10252 0.17873 -0.08411 0.05253 -0.08915 66 30 H 1S -0.12786 -0.14286 -0.12589 0.03525 0.10979 16 17 18 19 20 O O O O O Eigenvalues -- -0.55992 -0.52339 -0.51321 -0.50700 -0.50209 1 1 C 1S -0.02393 -0.05632 0.00970 -0.02908 -0.08797 2 1PX 0.12173 0.02027 0.00702 -0.03238 -0.07000 3 1PY 0.17943 -0.00261 0.10039 -0.08608 0.23541 4 1PZ -0.06712 0.02501 -0.16700 0.01167 0.21270 5 2 C 1S -0.02425 0.05645 0.00970 0.02917 -0.08787 6 1PX -0.12192 0.02012 -0.00693 -0.03253 0.06990 7 1PY 0.17921 0.00217 0.10040 0.08589 0.23552 8 1PZ -0.06851 -0.02546 -0.16684 -0.01221 0.21245 9 3 C 1S -0.04945 -0.12634 -0.08295 0.15498 0.02760 10 1PX 0.05960 -0.08419 -0.14383 0.09392 0.00545 11 1PY -0.14045 -0.08345 -0.23318 -0.01157 -0.10578 12 1PZ 0.19844 0.07835 -0.00192 0.04361 0.10067 13 4 C 1S -0.04928 0.12626 -0.08298 -0.15504 0.02754 14 1PX -0.05978 -0.08384 0.14384 0.09394 -0.00549 15 1PY -0.13998 0.08341 -0.23329 0.01148 -0.10561 16 1PZ 0.19887 -0.07883 -0.00179 -0.04366 0.10054 17 5 H 1S -0.09665 -0.01778 -0.11804 0.00302 0.10799 18 6 H 1S -0.09773 0.01751 -0.11792 -0.00337 0.10786 19 7 C 1S -0.01285 -0.01152 0.04625 0.01578 0.02878 20 1PX -0.02847 -0.09332 0.23539 -0.20241 0.19310 21 1PY -0.01015 0.19060 0.15328 -0.19898 -0.19538 22 1PZ -0.23051 -0.16560 0.06396 -0.09701 -0.09470 23 8 H 1S -0.09939 -0.19185 0.08305 -0.02930 0.15021 24 9 H 1S 0.09871 0.01046 -0.20235 0.19755 0.04823 25 10 C 1S 0.02222 0.05343 0.01881 -0.07001 -0.03766 26 1PX -0.07712 -0.22254 0.04638 -0.01742 -0.17077 27 1PY -0.17015 -0.07131 -0.12761 -0.10152 -0.01005 28 1PZ -0.02404 -0.02134 0.18380 -0.29209 -0.03263 29 11 H 1S 0.04196 -0.06297 0.04493 0.06872 -0.10409 30 12 H 1S 0.02646 0.11387 -0.13331 0.12421 0.06885 31 13 C 1S -0.03024 -0.01952 -0.04541 0.00248 0.03207 32 1PX 0.03228 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0.17693 56 57 58 59 60 V V V V V Eigenvalues -- 0.23157 0.23210 0.23875 0.23996 0.24053 1 1 C 1S 0.12539 0.17732 0.04617 0.15601 -0.14987 2 1PX 0.03531 0.06290 -0.05530 -0.11286 0.10751 3 1PY -0.00668 0.04605 -0.03528 -0.04095 0.02145 4 1PZ 0.05331 0.09266 0.03124 0.10907 -0.27807 5 2 C 1S -0.12268 -0.17761 0.04653 0.15649 0.14939 6 1PX 0.03693 0.06276 0.05549 0.11320 0.10701 7 1PY 0.00682 -0.04601 -0.03533 -0.04099 -0.02128 8 1PZ -0.05097 -0.09302 0.03174 0.11001 0.27773 9 3 C 1S -0.09759 0.21841 -0.03950 0.01611 0.05433 10 1PX 0.14663 -0.26307 -0.06940 0.01728 -0.05667 11 1PY -0.07119 -0.03884 -0.05793 0.03641 -0.01112 12 1PZ 0.05424 -0.00344 0.02856 -0.02227 -0.04340 13 4 C 1S 0.09740 -0.21851 -0.03956 0.01576 -0.05431 14 1PX 0.14689 -0.26298 0.06933 -0.01769 -0.05676 15 1PY 0.07160 0.03880 -0.05798 0.03637 0.01116 16 1PZ -0.05453 0.00334 0.02868 -0.02207 0.04336 17 5 H 1S -0.12034 -0.18298 -0.07794 -0.23279 0.35823 18 6 H 1S 0.11611 0.18352 -0.07864 -0.23396 -0.35747 19 7 C 1S 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1PZ -0.06436 -0.03575 -0.05708 0.04474 0.05914 59 26 H 1S -0.17182 -0.03470 -0.12648 0.03208 0.06378 60 27 H 1S 0.26815 0.07009 -0.11443 -0.10477 0.04296 61 28 C 1S 0.04593 -0.01739 -0.17383 -0.26828 0.02710 62 1PX -0.24438 -0.08493 0.05103 0.11290 -0.08685 63 1PY -0.05876 0.03273 0.07928 0.12764 -0.04144 64 1PZ 0.13679 0.01830 -0.03441 -0.12672 0.07544 65 29 H 1S -0.26348 -0.02304 0.19590 0.35437 -0.13027 66 30 H 1S 0.17067 0.10131 0.08958 0.09173 0.05050 61 62 63 64 65 V V V V V Eigenvalues -- 0.24248 0.24292 0.24559 0.24576 0.25218 1 1 C 1S -0.01761 -0.08655 0.06847 -0.13237 -0.06530 2 1PX -0.00072 0.05842 -0.04588 0.02148 -0.09759 3 1PY -0.02477 0.01306 -0.02161 0.01549 -0.07997 4 1PZ -0.01618 -0.13164 0.05672 -0.08606 0.11477 5 2 C 1S -0.01837 0.08614 0.06366 0.13457 0.06537 6 1PX 0.00032 0.05820 0.04502 0.02299 -0.09749 7 1PY -0.02468 -0.01323 -0.02093 -0.01621 0.07994 8 1PZ -0.01709 0.13131 0.05359 0.08797 -0.11472 9 3 C 1S -0.01032 0.08153 -0.00749 -0.02282 -0.20981 10 1PX -0.01675 -0.09270 -0.01994 0.06287 0.32343 11 1PY -0.03962 0.03308 -0.00047 0.07452 0.12889 12 1PZ 0.02216 -0.04056 -0.00014 -0.04413 -0.03889 13 4 C 1S -0.00974 -0.08164 -0.00817 0.02256 0.20983 14 1PX 0.01733 -0.09253 0.01787 0.06348 0.32341 15 1PY -0.03920 -0.03347 0.00212 -0.07451 -0.12890 16 1PZ 0.02184 0.04075 -0.00171 0.04416 0.03903 17 5 H 1S 0.02623 0.18745 -0.10339 0.16931 -0.07243 18 6 H 1S 0.02764 -0.18681 -0.09717 -0.17269 0.07230 19 7 C 1S -0.04968 -0.07288 0.00125 -0.12490 -0.11499 20 1PX 0.03074 -0.05898 -0.01530 -0.00710 0.06214 21 1PY 0.05012 0.02662 0.01482 0.10033 0.04423 22 1PZ -0.00571 -0.01374 -0.11618 -0.10355 0.08523 23 8 H 1S 0.04062 0.10082 0.05667 0.16656 0.02394 24 9 H 1S 0.05229 0.03282 -0.05153 0.08566 0.18417 25 10 C 1S -0.18222 0.25671 -0.31417 -0.27256 0.11548 26 1PX -0.09890 0.06670 0.05046 0.06095 -0.01955 27 1PY -0.02263 -0.01072 0.04219 -0.00035 -0.04143 28 1PZ 0.05697 -0.10632 0.22586 0.21728 -0.06147 29 11 H 1S 0.18101 -0.23355 0.22105 0.16747 -0.08479 30 12 H 1S 0.11501 -0.20764 0.35739 0.33733 -0.11629 31 13 C 1S 0.34891 -0.26865 -0.13869 -0.08403 0.08680 32 1PX 0.20516 -0.13786 -0.10119 -0.10706 0.00232 33 1PY -0.02758 0.02253 -0.05306 -0.00840 0.07243 34 1PZ 0.03264 -0.00906 -0.11963 -0.11825 0.03390 35 14 H 1S -0.28167 0.21853 0.07739 0.03024 -0.05890 36 15 H 1S -0.33538 0.24108 0.19788 0.16767 -0.06983 37 16 C 1S 0.09605 -0.03713 0.08552 -0.12484 -0.28299 38 1PX -0.06928 0.06895 0.04816 0.05962 -0.02161 39 1PY 0.08761 -0.05958 0.03423 -0.04682 -0.08477 40 1PZ -0.01564 0.03042 0.04049 0.05377 -0.02799 41 17 H 1S -0.06667 0.01112 -0.10562 0.05010 0.22378 42 18 H 1S -0.11144 0.07903 -0.03647 0.13615 0.18166 43 19 C 1S 0.09563 0.03835 0.08109 0.12767 0.28297 44 1PX 0.06858 0.06946 -0.05020 0.05799 -0.02156 45 1PY 0.08702 0.06047 0.03257 0.04795 0.08478 46 1PZ -0.01543 -0.03057 0.04236 -0.05243 0.02788 47 20 H 1S -0.06661 -0.01212 -0.10379 -0.05370 -0.22376 48 21 H 1S -0.11063 -0.08025 -0.03163 -0.13732 -0.18165 49 22 C 1S 0.34621 0.27129 -0.14170 0.07973 -0.08683 50 1PX -0.20364 -0.13945 0.10476 -0.10364 0.00229 51 1PY -0.02738 -0.02288 -0.05331 0.00660 -0.07245 52 1PZ 0.03257 0.00937 -0.12378 0.11423 -0.03389 53 23 H 1S -0.27955 -0.22069 0.07855 -0.02799 0.05893 54 24 H 1S -0.33278 -0.24359 0.20375 -0.16125 0.06984 55 25 C 1S -0.18042 -0.25872 -0.32303 0.26122 -0.11558 56 1PX 0.09828 0.06772 -0.05220 0.05892 -0.01954 57 1PY -0.02268 0.01075 0.04211 0.00172 0.04141 58 1PZ 0.05633 0.10696 0.23315 -0.20928 0.06159 59 26 H 1S 0.11378 0.20900 0.36847 -0.32444 0.11647 60 27 H 1S 0.17928 0.23555 0.22643 -0.15952 0.08481 61 28 C 1S -0.05049 0.07281 -0.00349 0.12488 0.11500 62 1PX -0.03033 -0.05941 0.01541 -0.00639 0.06222 63 1PY 0.05044 -0.02638 0.01853 -0.09974 -0.04413 64 1PZ -0.00586 0.01379 -0.11965 0.09936 -0.08539 65 29 H 1S 0.04162 -0.10093 0.06270 -0.16445 -0.02388 66 30 H 1S 0.05274 -0.03249 -0.04814 -0.08740 -0.18426 66 V Eigenvalues -- 0.25561 1 1 C 1S -0.07452 2 1PX -0.04338 3 1PY -0.11503 4 1PZ -0.09080 5 2 C 1S 0.07444 6 1PX -0.04347 7 1PY 0.11507 8 1PZ 0.09068 9 3 C 1S -0.09829 10 1PX 0.14354 11 1PY 0.08135 12 1PZ -0.05810 13 4 C 1S 0.09829 14 1PX 0.14351 15 1PY -0.08134 16 1PZ 0.05817 17 5 H 1S 0.08705 18 6 H 1S -0.08691 19 7 C 1S 0.33586 20 1PX -0.07325 21 1PY -0.19440 22 1PZ -0.06211 23 8 H 1S -0.21200 24 9 H 1S -0.40548 25 10 C 1S -0.03155 26 1PX 0.06331 27 1PY 0.05941 28 1PZ -0.01068 29 11 H 1S 0.01001 30 12 H 1S 0.03596 31 13 C 1S -0.04730 32 1PX -0.05307 33 1PY 0.02341 34 1PZ 0.01870 35 14 H 1S 0.04788 36 15 H 1S 0.04341 37 16 C 1S -0.12851 38 1PX 0.01704 39 1PY -0.03919 40 1PZ -0.00194 41 17 H 1S 0.08671 42 18 H 1S 0.08935 43 19 C 1S 0.12849 44 1PX 0.01707 45 1PY 0.03916 46 1PZ 0.00187 47 20 H 1S -0.08668 48 21 H 1S -0.08934 49 22 C 1S 0.04734 50 1PX -0.05316 51 1PY -0.02339 52 1PZ -0.01856 53 23 H 1S -0.04790 54 24 H 1S -0.04350 55 25 C 1S 0.03179 56 1PX 0.06345 57 1PY -0.05940 58 1PZ 0.01043 59 26 H 1S -0.03629 60 27 H 1S -0.01010 61 28 C 1S -0.33590 62 1PX -0.07345 63 1PY 0.19427 64 1PZ 0.06245 65 29 H 1S 0.21194 66 30 H 1S 0.40559 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10280 2 1PX -0.01303 0.97393 3 1PY -0.01890 -0.01890 0.98537 4 1PZ 0.04790 -0.03305 -0.00899 1.05289 5 2 C 1S 0.17411 0.41762 -0.10018 0.00103 1.10281 6 1PX -0.41763 -0.72626 0.14772 -0.00355 0.01302 7 1PY -0.10017 -0.14769 0.05523 0.02691 -0.01890 8 1PZ 0.00087 0.00326 0.02697 0.05814 0.04790 9 3 C 1S -0.02355 -0.00292 -0.01549 0.00835 0.19648 10 1PX -0.00280 -0.01738 -0.00159 -0.00101 0.10193 11 1PY -0.00955 -0.00947 -0.02988 -0.00268 -0.36973 12 1PZ -0.01328 0.01349 -0.00823 -0.01577 0.15167 13 4 C 1S 0.19648 -0.04965 0.43247 -0.15978 -0.02355 14 1PX -0.10200 0.05844 -0.17166 0.06416 0.00281 15 1PY -0.36972 0.04246 -0.60125 0.27334 -0.00956 16 1PZ 0.15165 -0.00104 0.30071 0.01464 -0.01329 17 5 H 1S 0.53774 -0.30393 -0.04793 0.76421 -0.01077 18 6 H 1S -0.01076 -0.02009 0.01905 0.00260 0.53772 19 7 C 1S -0.00627 -0.01877 0.01092 0.00506 0.21707 20 1PX 0.01894 0.03650 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0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.244319 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866065 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879790 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.266327 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.873514 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865362 Mulliken charges: 1 1 C -0.114990 2 C -0.114998 3 C -0.052932 4 C -0.052900 5 H 0.125886 6 H 0.125882 7 C -0.266318 8 H 0.126498 9 H 0.134625 10 C -0.244320 11 H 0.120207 12 H 0.133961 13 C -0.240000 14 H 0.121730 15 H 0.131593 16 C -0.256436 17 H 0.140665 18 H 0.139827 19 C -0.256445 20 H 0.140664 21 H 0.139844 22 C -0.239999 23 H 0.121727 24 H 0.131606 25 C -0.244319 26 H 0.133935 27 H 0.120210 28 C -0.266327 29 H 0.126486 30 H 0.134638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010896 2 C 0.010885 3 C -0.052932 4 C -0.052900 7 C -0.005195 10 C 0.009847 13 C 0.013324 16 C 0.024056 19 C 0.024063 22 C 0.013334 25 C 0.009827 28 C -0.005204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.1253 Z= -0.5663 Tot= 0.5800 N-N= 4.203053744524D+02 E-N=-7.566950302884D+02 KE=-4.371310275198D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117053 -1.182820 2 O -1.053342 -1.123377 3 O -1.004072 -1.062736 4 O -0.967175 -1.037429 5 O -0.929954 -0.999445 6 O -0.857181 -0.921038 7 O -0.818591 -0.875713 8 O -0.805942 -0.859800 9 O -0.741845 -0.805883 10 O -0.694421 -0.755249 11 O -0.670828 -0.741993 12 O -0.617029 -0.662613 13 O -0.600253 -0.628441 14 O -0.586699 -0.638734 15 O -0.564939 -0.617590 16 O -0.559922 -0.593193 17 O -0.523391 -0.568008 18 O -0.513215 -0.556707 19 O -0.507001 -0.554292 20 O -0.502092 -0.535529 21 O -0.468318 -0.509988 22 O -0.468210 -0.517843 23 O -0.461341 -0.511487 24 O -0.451479 -0.480293 25 O -0.441173 -0.477606 26 O -0.431543 -0.501120 27 O -0.431340 -0.476070 28 O -0.418388 -0.474486 29 O -0.401635 -0.465818 30 O -0.401129 -0.456564 31 O -0.389075 -0.440846 32 O -0.371681 -0.419008 33 O -0.320219 -0.404835 34 V 0.059403 -0.305490 35 V 0.134838 -0.247132 36 V 0.136144 -0.244743 37 V 0.150136 -0.220671 38 V 0.157120 -0.223384 39 V 0.160925 -0.210428 40 V 0.162381 -0.228677 41 V 0.164436 -0.232372 42 V 0.168899 -0.222472 43 V 0.178972 -0.220527 44 V 0.179523 -0.231606 45 V 0.183721 -0.245403 46 V 0.197596 -0.237550 47 V 0.199548 -0.249096 48 V 0.205377 -0.271945 49 V 0.211849 -0.256680 50 V 0.212766 -0.263455 51 V 0.216121 -0.259253 52 V 0.224261 -0.262636 53 V 0.225654 -0.251102 54 V 0.226590 -0.250206 55 V 0.231326 -0.271872 56 V 0.231572 -0.248503 57 V 0.232096 -0.253594 58 V 0.238749 -0.280657 59 V 0.239963 -0.273244 60 V 0.240533 -0.265693 61 V 0.242475 -0.269860 62 V 0.242922 -0.272465 63 V 0.245589 -0.265765 64 V 0.245762 -0.263474 65 V 0.252183 -0.230258 66 V 0.255608 -0.256000 Total kinetic energy from orbitals=-4.371310275198D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C12H18|SJP115|22-Mar-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.7267254152,-0.8864465308,-0.8392 566342|C,-0.844375444,-0.7065876583,-0.8985544219|C,-0.5644596416,0.77 89412121,-0.6210429571|C,0.7694102723,0.6262148498,-0.570638736|H,1.14 12153336,-1.1766377426,-1.8194835804|H,-1.2394741209,-0.9040744152,-1. 9094043386|C,-1.7453077994,-1.3302946465,0.1628586115|H,-2.4715910371, -2.0102487815,-0.3184793433|H,-1.1425809183,-1.962687155,0.8493248189| C,-2.4962368018,-0.2609416645,0.9839536364|H,-3.4079112486,-0.70680247 39,1.4210774499|H,-1.8622876717,0.0507454997,1.837310143|C,-2.87279386 28,0.9848655605,0.1616951222|H,-3.5166083055,1.6510232064,0.7626108725 |H,-3.4718914974,0.6785075974,-0.716540986|C,-1.6206915833,1.757091384 9,-0.313415124|H,-1.8643546024,2.3774661561,-1.1986387701|H,-1.2801606 464,2.4631365074,0.470585216|C,1.9932537859,1.3433689513,-0.1770285803 |H,2.4349818545,1.8864550026,-1.0359310845|H,1.7636658283,2.1136452356 ,0.5866085718|C,3.0005803549,0.3122440469,0.3814619159|H,3.7327148499, 0.8206614709,1.0332485556|H,3.5773493562,-0.128752894,-0.4533737342|C, 2.2934021959,-0.8094789959,1.1635225937|H,1.6858624306,-0.3556065244,1 .9710739288|H,3.0464337648,-1.4461798527,1.6620847517|C,1.3820848349,- 1.6882840937,0.2809744749|H,1.9686390839,-2.5196567089,-0.1506165943|H ,0.6027578205,-2.1611715436,0.9161812219||Version=EM64W-G09RevD.01|Sta te=1-A|HF=0.0108344|RMSD=3.432e-009|RMSF=5.037e-006|Dipole=-0.0094078, -0.0071593,0.2278749|PG=C01 [X(C12H18)]||@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 15:12:08 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Reactants_from_IRC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7267254152,-0.8864465308,-0.8392566342 C,0,-0.844375444,-0.7065876583,-0.8985544219 C,0,-0.5644596416,0.7789412121,-0.6210429571 C,0,0.7694102723,0.6262148498,-0.570638736 H,0,1.1412153336,-1.1766377426,-1.8194835804 H,0,-1.2394741209,-0.9040744152,-1.9094043386 C,0,-1.7453077994,-1.3302946465,0.1628586115 H,0,-2.4715910371,-2.0102487815,-0.3184793433 H,0,-1.1425809183,-1.962687155,0.8493248189 C,0,-2.4962368018,-0.2609416645,0.9839536364 H,0,-3.4079112486,-0.7068024739,1.4210774499 H,0,-1.8622876717,0.0507454997,1.837310143 C,0,-2.8727938628,0.9848655605,0.1616951222 H,0,-3.5166083055,1.6510232064,0.7626108725 H,0,-3.4718914974,0.6785075974,-0.716540986 C,0,-1.6206915833,1.7570913849,-0.313415124 H,0,-1.8643546024,2.3774661561,-1.1986387701 H,0,-1.2801606464,2.4631365074,0.470585216 C,0,1.9932537859,1.3433689513,-0.1770285803 H,0,2.4349818545,1.8864550026,-1.0359310845 H,0,1.7636658283,2.1136452356,0.5866085718 C,0,3.0005803549,0.3122440469,0.3814619159 H,0,3.7327148499,0.8206614709,1.0332485556 H,0,3.5773493562,-0.128752894,-0.4533737342 C,0,2.2934021959,-0.8094789959,1.1635225937 H,0,1.6858624306,-0.3556065244,1.9710739288 H,0,3.0464337648,-1.4461798527,1.6620847517 C,0,1.3820848349,-1.6882840937,0.2809744749 H,0,1.9686390839,-2.5196567089,-0.1506165943 H,0,0.6027578205,-2.1611715436,0.9161812219 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5825 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5369 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1031 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.5256 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5369 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1031 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.5255 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3435 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.4721 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.4721 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1052 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.1111 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.5432 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.105 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.1078 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.5395 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1042 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1064 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5459 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1081 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1087 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.1081 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.1087 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.5459 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1042 calculate D2E/DX2 analytically ! ! R26 R(22,24) 1.1064 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.5395 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.1078 calculate D2E/DX2 analytically ! ! R29 R(25,27) 1.105 calculate D2E/DX2 analytically ! ! R30 R(25,28) 1.5433 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.1052 calculate D2E/DX2 analytically ! ! R32 R(28,30) 1.1111 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 85.5413 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.6939 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 120.9139 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 113.815 calculate D2E/DX2 analytically ! ! A5 A(4,1,28) 112.15 calculate D2E/DX2 analytically ! ! A6 A(5,1,28) 110.66 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 85.542 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 111.6893 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 120.916 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 113.811 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 112.154 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 110.6614 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 94.4574 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 123.3188 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 141.2643 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 94.4593 calculate D2E/DX2 analytically ! ! A17 A(1,4,19) 123.3191 calculate D2E/DX2 analytically ! ! A18 A(3,4,19) 141.2644 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.6698 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 110.0117 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 111.978 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.9856 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 109.771 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2467 calculate D2E/DX2 analytically ! ! A25 A(7,10,11) 109.4111 calculate D2E/DX2 analytically ! ! A26 A(7,10,12) 109.0474 calculate D2E/DX2 analytically ! ! A27 A(7,10,13) 113.3026 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 106.316 calculate D2E/DX2 analytically ! ! A29 A(11,10,13) 109.634 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 108.8884 calculate D2E/DX2 analytically ! ! A31 A(10,13,14) 109.8857 calculate D2E/DX2 analytically ! ! A32 A(10,13,15) 109.4115 calculate D2E/DX2 analytically ! ! A33 A(10,13,16) 111.733 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.4577 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.7626 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.4475 calculate D2E/DX2 analytically ! ! A37 A(3,16,13) 108.2671 calculate D2E/DX2 analytically ! ! A38 A(3,16,17) 111.2747 calculate D2E/DX2 analytically ! ! A39 A(3,16,18) 110.5213 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.3092 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.461 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.0175 calculate D2E/DX2 analytically ! ! A43 A(4,19,20) 111.2809 calculate D2E/DX2 analytically ! ! A44 A(4,19,21) 110.5164 calculate D2E/DX2 analytically ! ! A45 A(4,19,22) 108.2631 calculate D2E/DX2 analytically ! ! A46 A(20,19,21) 106.0177 calculate D2E/DX2 analytically ! ! A47 A(20,19,22) 110.3154 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 110.4575 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 109.7655 calculate D2E/DX2 analytically ! ! A50 A(19,22,24) 109.448 calculate D2E/DX2 analytically ! ! A51 A(19,22,25) 111.7284 calculate D2E/DX2 analytically ! ! A52 A(23,22,24) 106.4554 calculate D2E/DX2 analytically ! ! A53 A(23,22,25) 109.8889 calculate D2E/DX2 analytically ! ! A54 A(24,22,25) 109.4121 calculate D2E/DX2 analytically ! ! A55 A(22,25,26) 108.8876 calculate D2E/DX2 analytically ! ! A56 A(22,25,27) 109.6336 calculate D2E/DX2 analytically ! ! A57 A(22,25,28) 113.3075 calculate D2E/DX2 analytically ! ! A58 A(26,25,27) 106.3143 calculate D2E/DX2 analytically ! ! A59 A(26,25,28) 109.046 calculate D2E/DX2 analytically ! ! A60 A(27,25,28) 109.4101 calculate D2E/DX2 analytically ! ! A61 A(1,28,25) 111.9811 calculate D2E/DX2 analytically ! ! A62 A(1,28,29) 109.6704 calculate D2E/DX2 analytically ! ! A63 A(1,28,30) 110.0105 calculate D2E/DX2 analytically ! ! A64 A(25,28,29) 109.7718 calculate D2E/DX2 analytically ! ! A65 A(25,28,30) 109.2457 calculate D2E/DX2 analytically ! ! A66 A(29,28,30) 105.983 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0024 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 113.8804 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,7) -113.2132 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) -113.8801 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -0.0021 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,7) 132.9043 calculate D2E/DX2 analytically ! ! D7 D(28,1,2,3) 113.2125 calculate D2E/DX2 analytically ! ! D8 D(28,1,2,6) -132.9095 calculate D2E/DX2 analytically ! ! D9 D(28,1,2,7) -0.0031 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0027 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,19) 170.9591 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,3) 111.766 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,19) -77.2722 calculate D2E/DX2 analytically ! ! D14 D(28,1,4,3) -121.6459 calculate D2E/DX2 analytically ! ! D15 D(28,1,4,19) 49.3159 calculate D2E/DX2 analytically ! ! D16 D(2,1,28,25) -116.154 calculate D2E/DX2 analytically ! ! D17 D(2,1,28,29) 121.7264 calculate D2E/DX2 analytically ! ! D18 D(2,1,28,30) 5.5341 calculate D2E/DX2 analytically ! ! D19 D(4,1,28,25) -17.7627 calculate D2E/DX2 analytically ! ! D20 D(4,1,28,29) -139.8824 calculate D2E/DX2 analytically ! ! D21 D(4,1,28,30) 103.9253 calculate D2E/DX2 analytically ! ! D22 D(5,1,28,25) 110.5109 calculate D2E/DX2 analytically ! ! D23 D(5,1,28,29) -11.6087 calculate D2E/DX2 analytically ! ! D24 D(5,1,28,30) -127.801 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0027 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,16) -170.9537 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) -111.7664 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,16) 77.2826 calculate D2E/DX2 analytically ! ! D29 D(7,2,3,4) 121.6437 calculate D2E/DX2 analytically ! ! D30 D(7,2,3,16) -49.3073 calculate D2E/DX2 analytically ! ! D31 D(1,2,7,8) -121.814 calculate D2E/DX2 analytically ! ! D32 D(1,2,7,9) -5.6181 calculate D2E/DX2 analytically ! ! D33 D(1,2,7,10) 116.0699 calculate D2E/DX2 analytically ! ! D34 D(3,2,7,8) 139.7902 calculate D2E/DX2 analytically ! ! D35 D(3,2,7,9) -104.0139 calculate D2E/DX2 analytically ! ! D36 D(3,2,7,10) 17.6741 calculate D2E/DX2 analytically ! ! D37 D(6,2,7,8) 11.5177 calculate D2E/DX2 analytically ! ! D38 D(6,2,7,9) 127.7136 calculate D2E/DX2 analytically ! ! D39 D(6,2,7,10) -110.5984 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,1) 0.0028 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,19) -167.8872 calculate D2E/DX2 analytically ! ! D42 D(16,3,4,1) 167.8782 calculate D2E/DX2 analytically ! ! D43 D(16,3,4,19) -0.0118 calculate D2E/DX2 analytically ! ! D44 D(2,3,16,13) 19.7113 calculate D2E/DX2 analytically ! ! D45 D(2,3,16,17) -101.672 calculate D2E/DX2 analytically ! ! D46 D(2,3,16,18) 140.8169 calculate D2E/DX2 analytically ! ! D47 D(4,3,16,13) -145.776 calculate D2E/DX2 analytically ! ! D48 D(4,3,16,17) 92.8407 calculate D2E/DX2 analytically ! ! D49 D(4,3,16,18) -24.6704 calculate D2E/DX2 analytically ! ! D50 D(1,4,19,20) 101.7542 calculate D2E/DX2 analytically ! ! D51 D(1,4,19,21) -140.7336 calculate D2E/DX2 analytically ! ! D52 D(1,4,19,22) -19.638 calculate D2E/DX2 analytically ! ! D53 D(3,4,19,20) -92.7409 calculate D2E/DX2 analytically ! ! D54 D(3,4,19,21) 24.7713 calculate D2E/DX2 analytically ! ! D55 D(3,4,19,22) 145.8669 calculate D2E/DX2 analytically ! ! D56 D(2,7,10,11) 156.6627 calculate D2E/DX2 analytically ! ! D57 D(2,7,10,12) -87.4389 calculate D2E/DX2 analytically ! ! D58 D(2,7,10,13) 34.001 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,11) 34.6045 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,12) 150.5029 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,13) -88.0572 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,11) -81.211 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,12) 34.6874 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,13) 156.1273 calculate D2E/DX2 analytically ! ! D65 D(7,10,13,14) 172.7182 calculate D2E/DX2 analytically ! ! D66 D(7,10,13,15) 56.1738 calculate D2E/DX2 analytically ! ! D67 D(7,10,13,16) -65.191 calculate D2E/DX2 analytically ! ! D68 D(11,10,13,14) 50.18 calculate D2E/DX2 analytically ! ! D69 D(11,10,13,15) -66.3643 calculate D2E/DX2 analytically ! ! D70 D(11,10,13,16) 172.2708 calculate D2E/DX2 analytically ! ! D71 D(12,10,13,14) -65.7527 calculate D2E/DX2 analytically ! ! D72 D(12,10,13,15) 177.7029 calculate D2E/DX2 analytically ! ! D73 D(12,10,13,16) 56.338 calculate D2E/DX2 analytically ! ! D74 D(10,13,16,3) 35.5523 calculate D2E/DX2 analytically ! ! D75 D(10,13,16,17) 157.5297 calculate D2E/DX2 analytically ! ! D76 D(10,13,16,18) -85.5905 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,3) 157.7138 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -80.3088 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 36.5709 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,3) -85.7918 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) 36.1857 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 153.0654 calculate D2E/DX2 analytically ! ! D83 D(4,19,22,23) -157.7897 calculate D2E/DX2 analytically ! ! D84 D(4,19,22,24) 85.7167 calculate D2E/DX2 analytically ! ! D85 D(4,19,22,25) -35.6254 calculate D2E/DX2 analytically ! ! D86 D(20,19,22,23) 80.224 calculate D2E/DX2 analytically ! ! D87 D(20,19,22,24) -36.2696 calculate D2E/DX2 analytically ! ! D88 D(20,19,22,25) -157.6116 calculate D2E/DX2 analytically ! ! D89 D(21,19,22,23) -36.6576 calculate D2E/DX2 analytically ! ! D90 D(21,19,22,24) -153.1512 calculate D2E/DX2 analytically ! ! D91 D(21,19,22,25) 85.5068 calculate D2E/DX2 analytically ! ! D92 D(19,22,25,26) -56.3437 calculate D2E/DX2 analytically ! ! D93 D(19,22,25,27) -172.2737 calculate D2E/DX2 analytically ! ! D94 D(19,22,25,28) 65.1863 calculate D2E/DX2 analytically ! ! D95 D(23,22,25,26) 65.7498 calculate D2E/DX2 analytically ! ! D96 D(23,22,25,27) -50.1803 calculate D2E/DX2 analytically ! ! D97 D(23,22,25,28) -172.7203 calculate D2E/DX2 analytically ! ! D98 D(24,22,25,26) -177.7065 calculate D2E/DX2 analytically ! ! D99 D(24,22,25,27) 66.3635 calculate D2E/DX2 analytically ! ! D100 D(24,22,25,28) -56.1766 calculate D2E/DX2 analytically ! ! D101 D(22,25,28,1) -33.9122 calculate D2E/DX2 analytically ! ! D102 D(22,25,28,29) 88.1494 calculate D2E/DX2 analytically ! ! D103 D(22,25,28,30) -156.0384 calculate D2E/DX2 analytically ! ! D104 D(26,25,28,1) 87.5288 calculate D2E/DX2 analytically ! ! D105 D(26,25,28,29) -150.4096 calculate D2E/DX2 analytically ! ! D106 D(26,25,28,30) -34.5974 calculate D2E/DX2 analytically ! ! D107 D(27,25,28,1) -156.5762 calculate D2E/DX2 analytically ! ! D108 D(27,25,28,29) -34.5145 calculate D2E/DX2 analytically ! ! D109 D(27,25,28,30) 81.2977 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726725 -0.886447 -0.839257 2 6 0 -0.844375 -0.706588 -0.898554 3 6 0 -0.564460 0.778941 -0.621043 4 6 0 0.769410 0.626215 -0.570639 5 1 0 1.141215 -1.176638 -1.819484 6 1 0 -1.239474 -0.904074 -1.909404 7 6 0 -1.745308 -1.330295 0.162859 8 1 0 -2.471591 -2.010249 -0.318479 9 1 0 -1.142581 -1.962687 0.849325 10 6 0 -2.496237 -0.260942 0.983954 11 1 0 -3.407911 -0.706802 1.421077 12 1 0 -1.862288 0.050745 1.837310 13 6 0 -2.872794 0.984866 0.161695 14 1 0 -3.516608 1.651023 0.762611 15 1 0 -3.471891 0.678508 -0.716541 16 6 0 -1.620692 1.757091 -0.313415 17 1 0 -1.864355 2.377466 -1.198639 18 1 0 -1.280161 2.463137 0.470585 19 6 0 1.993254 1.343369 -0.177029 20 1 0 2.434982 1.886455 -1.035931 21 1 0 1.763666 2.113645 0.586609 22 6 0 3.000580 0.312244 0.381462 23 1 0 3.732715 0.820661 1.033249 24 1 0 3.577349 -0.128753 -0.453374 25 6 0 2.293402 -0.809479 1.163523 26 1 0 1.685862 -0.355607 1.971074 27 1 0 3.046434 -1.446180 1.662085 28 6 0 1.382085 -1.688284 0.280974 29 1 0 1.968639 -2.519657 -0.150617 30 1 0 0.602758 -2.161172 0.916181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582474 0.000000 3 C 2.118559 1.536932 0.000000 4 C 1.536920 2.118536 1.343531 0.000000 5 H 1.103113 2.238667 2.858300 2.224439 0.000000 6 H 2.238631 1.103142 2.224424 2.858268 2.397928 7 C 2.704105 1.525545 2.541216 3.269519 3.505040 8 H 3.429777 2.164220 3.392385 4.185524 4.000036 9 H 2.739326 2.172969 3.164290 3.517729 3.599463 10 C 3.755374 2.543832 2.718296 3.724011 4.682822 11 H 4.715570 3.457225 3.803013 4.816003 5.605045 12 H 3.839965 3.015734 2.873696 3.613200 4.888726 13 C 4.178547 2.845984 2.446117 3.732371 4.970859 14 H 5.197174 3.931746 3.374938 4.604101 6.029776 15 H 4.482469 2.975812 2.910733 4.244133 5.093015 16 C 3.574237 2.648541 1.472086 2.656621 4.301527 17 H 4.182819 3.262177 2.139772 3.224590 4.695802 18 H 4.118614 3.480173 2.130820 2.942647 4.935122 19 C 2.648531 3.574222 2.656619 1.472084 3.126350 20 H 3.262791 4.182933 3.224185 2.139820 3.416186 21 H 3.479783 4.118410 2.942792 2.130778 4.123431 22 C 2.845598 4.178534 3.732604 2.446057 3.243173 23 H 3.931471 5.197510 4.604794 3.375120 4.340870 24 H 2.974737 4.481487 4.243419 2.910026 2.983131 25 C 2.543919 3.756115 3.724933 2.718655 3.218799 26 H 3.016570 3.841882 3.615276 2.874745 3.916511 27 H 3.457030 4.716171 4.816886 3.803250 3.977918 28 C 1.525568 2.704097 3.269537 2.541165 2.175253 29 H 2.164244 3.429239 4.185527 3.392798 2.296399 30 H 2.172983 2.739211 3.517061 3.163531 2.956874 6 7 8 9 10 6 H 0.000000 7 C 2.175271 0.000000 8 H 2.296253 1.105220 0.000000 9 H 2.956457 1.111052 1.769830 0.000000 10 C 3.219409 1.543246 2.181058 2.178634 0.000000 11 H 3.979088 2.176260 2.366796 2.652521 1.104997 12 H 3.916305 2.173648 3.044072 2.355420 1.107817 13 C 3.244269 2.575110 3.059778 3.486336 1.539461 14 H 4.342065 3.519299 3.957996 4.324630 2.178477 15 H 2.985159 2.791007 2.896285 3.854028 2.173971 16 C 3.126390 3.126391 3.862241 3.926488 2.553860 17 H 3.415285 3.951625 4.516133 4.853045 3.481979 18 H 4.123605 3.834211 4.696095 4.444129 3.027043 19 C 4.301472 4.608779 5.585839 4.670853 4.906854 20 H 4.695917 5.409196 6.306623 5.582924 5.745273 21 H 4.935135 4.934894 5.980225 5.013160 4.893191 22 C 4.970469 5.026845 5.985695 4.749736 5.559365 23 H 6.029642 5.949195 6.952311 5.616882 6.322352 24 H 5.091457 5.491277 6.336237 5.228583 6.242742 25 C 4.683273 4.193299 5.132576 3.637938 4.824291 26 H 4.890452 3.999073 5.026362 3.441093 4.298060 27 H 5.605214 5.022141 5.889771 4.298279 5.708402 28 C 3.505041 3.150031 3.913288 2.602356 4.192000 29 H 3.999429 3.912320 4.472507 3.315085 5.130708 30 H 3.599729 2.602165 3.316442 1.757860 3.635827 11 12 13 14 15 11 H 0.000000 12 H 1.770898 0.000000 13 C 2.175807 2.168269 0.000000 14 H 2.450456 2.540206 1.104248 0.000000 15 H 2.548056 3.083353 1.106378 1.770784 0.000000 16 C 3.503340 2.756012 1.545905 2.182563 2.180090 17 H 4.331073 3.824999 2.192440 2.665363 2.388107 18 H 3.934371 2.833097 2.194807 2.397187 3.065592 19 C 5.994141 4.538021 4.890979 5.597870 5.531810 20 H 6.848451 5.485606 5.515402 6.221865 6.037574 21 H 5.949494 4.355152 4.790768 5.303423 5.582910 22 C 6.571759 5.082850 5.915847 6.664184 6.575154 23 H 7.312462 5.704677 6.664782 7.301742 7.415411 24 H 7.255451 5.905007 6.574405 7.414206 7.100192 25 C 5.708052 4.296945 5.559938 6.322264 6.243985 26 H 5.135403 3.573847 5.084493 5.705493 5.907207 27 H 6.501026 5.134884 6.572549 7.312677 7.256771 28 C 5.020678 3.996543 5.026326 5.948121 5.491614 29 H 5.887610 5.023427 5.984872 6.951007 6.336237 30 H 4.295995 3.437660 4.748290 5.614765 5.228033 16 17 18 19 20 16 C 0.000000 17 H 1.108087 0.000000 18 H 1.108656 1.770574 0.000000 19 C 3.640106 4.122401 3.519734 0.000000 20 H 4.121559 4.330342 4.050239 1.108052 0.000000 21 H 3.520092 4.052066 3.066021 1.108683 1.770569 22 C 4.891482 5.516290 4.791558 1.545910 2.192497 23 H 5.599050 6.223516 5.305020 2.182594 2.664870 24 H 5.531331 6.037276 5.582741 2.180107 2.388606 25 C 4.908030 5.746596 4.894949 2.553805 3.482198 26 H 4.540450 5.488243 4.358219 2.755967 3.824931 27 H 5.995465 6.849807 5.951625 3.503300 4.331237 28 C 4.608750 5.409154 4.935362 3.126374 3.952416 29 H 5.585729 6.306505 5.980704 3.863194 4.518305 30 H 4.669948 5.581966 5.012800 3.925607 4.852944 21 22 23 24 25 21 H 0.000000 22 C 2.194787 0.000000 23 H 2.397592 1.104235 0.000000 24 H 3.065838 1.106387 1.770755 0.000000 25 C 3.026236 1.539475 2.178520 2.173997 0.000000 26 H 2.831961 2.168265 2.540222 3.083364 1.107810 27 H 3.933764 2.175811 2.450507 2.548068 1.104993 28 C 3.833234 2.575216 3.519401 2.791163 1.543272 29 H 4.696062 3.060665 3.958690 2.897591 2.181087 30 H 4.441890 3.486153 4.324542 3.854167 2.178653 26 27 28 29 30 26 H 0.000000 27 H 1.770870 0.000000 28 C 2.173648 2.176267 0.000000 29 H 3.043788 2.366407 1.105214 0.000000 30 H 2.354990 2.653137 1.111063 1.769802 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791229 -0.616442 1.022090 2 6 0 0.791245 -0.616469 1.022364 3 6 0 0.671900 0.817003 0.480999 4 6 0 -0.671631 0.816990 0.480712 5 1 0 -1.199170 -0.673496 2.045412 6 1 0 1.198758 -0.673501 2.045889 7 6 0 1.575189 -1.524077 0.079515 8 1 0 2.236895 -2.187131 0.666044 9 1 0 0.879279 -2.194069 -0.469354 10 6 0 2.411682 -0.717432 -0.935970 11 1 0 3.249802 -1.339870 -1.298108 12 1 0 1.785895 -0.492111 -1.821903 13 6 0 2.957861 0.602837 -0.362804 14 1 0 3.650378 1.068307 -1.086075 15 1 0 3.550582 0.391349 0.547157 16 6 0 1.820286 1.591168 -0.017916 17 1 0 2.165761 2.327927 0.734208 18 1 0 1.533237 2.179254 -0.912832 19 6 0 -1.819819 1.591231 -0.018533 20 1 0 -2.164581 2.329067 0.732811 21 1 0 -1.532784 2.178088 -0.914294 22 6 0 -2.957985 0.603046 -0.361906 23 1 0 -3.651364 1.068514 -1.084333 24 1 0 -3.549610 0.391729 0.548817 25 6 0 -2.412609 -0.717350 -0.935579 26 1 0 -1.787952 -0.492181 -1.822342 27 1 0 -3.251223 -1.339768 -1.296591 28 6 0 -1.574841 -1.524007 0.078886 29 1 0 -2.235612 -2.188173 0.665199 30 1 0 -0.878580 -2.192927 -0.470866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7386417 0.7181371 0.6063866 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.495206361759 -1.164907169788 1.931470950318 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.495235701612 -1.164957016523 1.931988821572 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 1.269706668658 1.543912597268 0.908957067356 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.269198440614 1.543887175430 0.908414468241 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 H5 Shell 5 S 6 bf 17 - 17 -2.266102707147 -1.272722446329 3.865268368014 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 H6 Shell 6 S 6 bf 18 - 18 2.265324447407 -1.272732470900 3.866169142210 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 C7 Shell 7 SP 6 bf 19 - 22 2.976675801104 -2.880088852739 0.150261752909 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 H8 Shell 8 S 6 bf 23 - 23 4.227119026231 -4.133078918696 1.258640448047 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 24 - 24 1.661596513264 -4.146188984987 -0.886949575433 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 4.557418516590 -1.355749123280 -1.768726172086 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 H11 Shell 11 S 6 bf 29 - 29 6.141235670476 -2.531987632717 -2.453069371061 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 3.374852203260 -0.929954935792 -3.442898541323 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 C13 Shell 13 SP 6 bf 31 - 34 5.589547866099 1.139196652673 -0.685599325809 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 H14 Shell 14 S 6 bf 35 - 35 6.898214505966 2.018807162782 -2.052384080395 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 36 - 36 6.709626648741 0.739541957826 1.033976079189 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 37 - 40 3.439842487181 3.006871485879 -0.033856308421 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 H17 Shell 17 S 6 bf 41 - 41 4.092694520507 4.399144988620 1.387451970763 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 2.897397085645 4.118193650442 -1.725002246123 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 C19 Shell 19 SP 6 bf 43 - 46 -3.438960064299 3.006991466963 -0.035021704605 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -4.090464748664 4.401299255116 1.384812167715 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -2.896541968988 4.115990199590 -1.727764557937 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 49 - 52 -5.589782052079 1.139591850183 -0.683902620319 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 53 - 53 -6.900077166305 2.019198342864 -2.049092559118 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 54 - 54 -6.707790893930 0.740260530356 1.037114611638 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 C25 Shell 25 SP 6 bf 55 - 58 -4.559169500940 -1.355594676035 -1.767988854007 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 H26 Shell 26 S 6 bf 59 - 59 -3.378740208518 -0.930087956200 -3.443727032429 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 60 - 60 -6.143921833582 -2.531794439358 -2.450202603024 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 C28 Shell 28 SP 6 bf 61 - 64 -2.976019135708 -2.879955865742 0.149072299788 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 H29 Shell 29 S 6 bf 65 - 65 -4.224693739970 -4.135048003628 1.257043892792 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 -1.660276269456 -4.144031444728 -0.889808363150 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 420.3053744524 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Reactants_from_IRC.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) = 0.108344004253E-01 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=1.79D-01 Max=3.72D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=2.86D-02 Max=1.68D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=7.45D-03 Max=1.47D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.19D-03 Max=9.09D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=1.65D-04 Max=9.40D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=2.55D-05 Max=1.15D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 91 RMS=3.59D-06 Max=2.12D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=4.31D-07 Max=2.25D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=6.03D-08 Max=4.12D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=7.51D-09 Max=5.15D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 84.88 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 -- -1.11705 -1.05334 -1.00407 -0.96717 -0.92995 Alpha occ. eigenvalues -- -0.85718 -0.81859 -0.80594 -0.74185 -0.69442 Alpha occ. eigenvalues -- -0.67083 -0.61703 -0.60025 -0.58670 -0.56494 Alpha occ. eigenvalues -- -0.55992 -0.52339 -0.51321 -0.50700 -0.50209 Alpha occ. eigenvalues -- -0.46832 -0.46821 -0.46134 -0.45148 -0.44117 Alpha occ. eigenvalues -- -0.43154 -0.43134 -0.41839 -0.40164 -0.40113 Alpha occ. eigenvalues -- -0.38907 -0.37168 -0.32022 Alpha virt. eigenvalues -- 0.05940 0.13484 0.13614 0.15014 0.15712 Alpha virt. eigenvalues -- 0.16092 0.16238 0.16444 0.16890 0.17897 Alpha virt. eigenvalues -- 0.17952 0.18372 0.19760 0.19955 0.20538 Alpha virt. eigenvalues -- 0.21185 0.21277 0.21612 0.22426 0.22565 Alpha virt. eigenvalues -- 0.22659 0.23133 0.23157 0.23210 0.23875 Alpha virt. eigenvalues -- 0.23996 0.24053 0.24248 0.24292 0.24559 Alpha virt. eigenvalues -- 0.24576 0.25218 0.25561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11705 -1.05334 -1.00407 -0.96717 -0.92995 1 1 C 1S 0.37311 0.13379 -0.21253 0.12352 -0.11127 2 1PX 0.07617 -0.08428 -0.11737 -0.03036 0.07230 3 1PY 0.07291 0.00815 -0.06887 -0.14053 0.07461 4 1PZ -0.06237 -0.04448 -0.02435 -0.03099 0.03530 5 2 C 1S 0.37312 -0.13374 -0.21255 0.12354 0.11122 6 1PX -0.07614 -0.08429 0.11736 0.03037 0.07232 7 1PY 0.07291 -0.00813 -0.06888 -0.14054 -0.07461 8 1PZ -0.06240 0.04447 -0.02433 -0.03098 -0.03528 9 3 C 1S 0.37755 -0.14369 -0.16346 -0.26956 -0.10446 10 1PX -0.08842 -0.12727 0.15747 0.02669 -0.09781 11 1PY -0.10254 0.00379 0.09887 -0.10797 -0.07777 12 1PZ 0.01779 0.02214 -0.07503 0.03449 0.03029 13 4 C 1S 0.37755 0.14374 -0.16346 -0.26954 0.10447 14 1PX 0.08841 -0.12728 -0.15744 -0.02671 -0.09781 15 1PY -0.10253 -0.00379 0.09887 -0.10797 0.07780 16 1PZ 0.01784 -0.02215 -0.07507 0.03447 -0.03034 17 5 H 1S 0.12951 0.05716 -0.08042 0.05267 -0.05010 18 6 H 1S 0.12951 -0.05712 -0.08045 0.05267 0.05007 19 7 C 1S 0.21370 -0.22283 0.09276 0.32849 0.33422 20 1PX -0.03750 -0.03640 0.07898 -0.00911 0.03455 21 1PY 0.06619 -0.06380 0.00948 -0.01128 0.00539 22 1PZ 0.01659 0.01859 -0.06938 -0.00973 -0.01962 23 8 H 1S 0.07541 -0.09095 0.04510 0.14765 0.15683 24 9 H 1S 0.09625 -0.07067 0.03405 0.17168 0.13153 25 10 C 1S 0.15814 -0.29750 0.28973 0.17542 0.22137 26 1PX -0.03170 0.00802 0.02769 -0.04024 -0.04398 27 1PY 0.01371 -0.04307 0.05065 -0.08954 -0.10831 28 1PZ 0.04345 -0.05405 0.02161 0.02947 0.02948 29 11 H 1S 0.05309 -0.11505 0.12624 0.08572 0.11088 30 12 H 1S 0.06996 -0.12268 0.12106 0.06832 0.08706 31 13 C 1S 0.13888 -0.31968 0.33571 -0.09722 -0.14185 32 1PX -0.04859 0.06533 -0.03208 0.03535 0.03167 33 1PY -0.01755 0.02224 -0.01938 -0.10059 -0.13294 34 1PZ 0.00736 -0.00081 -0.01877 -0.02673 -0.03497 35 14 H 1S 0.04584 -0.12361 0.14653 -0.04620 -0.07140 36 15 H 1S 0.05905 -0.13374 0.13828 -0.03454 -0.05503 37 16 C 1S 0.16023 -0.27284 0.20472 -0.30997 -0.33546 38 1PX -0.03535 -0.02754 0.08361 0.04177 -0.01644 39 1PY -0.06262 0.07351 -0.03089 0.00450 -0.00466 40 1PZ 0.01301 0.00491 -0.03765 -0.01418 -0.00485 41 17 H 1S 0.05552 -0.10320 0.08242 -0.13723 -0.15687 42 18 H 1S 0.06056 -0.10296 0.08925 -0.14016 -0.14610 43 19 C 1S 0.16022 0.27289 0.20471 -0.30991 0.33550 44 1PX 0.03533 -0.02757 -0.08363 -0.04178 -0.01643 45 1PY -0.06262 -0.07352 -0.03088 0.00450 0.00467 46 1PZ 0.01305 -0.00485 -0.03760 -0.01421 0.00488 47 20 H 1S 0.05551 0.10321 0.08242 -0.13723 0.15690 48 21 H 1S 0.06057 0.10300 0.08925 -0.14011 0.14609 49 22 C 1S 0.13885 0.31972 0.33567 -0.09717 0.14188 50 1PX 0.04858 0.06534 0.03207 -0.03539 0.03174 51 1PY -0.01754 -0.02224 -0.01939 -0.10057 0.13295 52 1PZ 0.00733 0.00074 -0.01883 -0.02668 0.03492 53 23 H 1S 0.04583 0.12362 0.14652 -0.04617 0.07141 54 24 H 1S 0.05905 0.13376 0.13824 -0.03453 0.05503 55 25 C 1S 0.15807 0.29752 0.28973 0.17542 -0.22140 56 1PX 0.03173 0.00808 -0.02763 0.04027 -0.04402 57 1PY 0.01370 0.04308 0.05065 -0.08952 0.10833 58 1PZ 0.04341 0.05404 0.02162 0.02942 -0.02942 59 26 H 1S 0.06991 0.12269 0.12109 0.06833 -0.08708 60 27 H 1S 0.05307 0.11506 0.12624 0.08572 -0.11090 61 28 C 1S 0.21366 0.22282 0.09275 0.32846 -0.33427 62 1PX 0.03748 -0.03645 -0.07900 0.00907 0.03459 63 1PY 0.06618 0.06381 0.00948 -0.01129 -0.00538 64 1PZ 0.01664 -0.01854 -0.06934 -0.00971 0.01958 65 29 H 1S 0.07540 0.09093 0.04508 0.14767 -0.15686 66 30 H 1S 0.09626 0.07067 0.03406 0.17165 -0.13153 6 7 8 9 10 O O O O O Eigenvalues -- -0.85718 -0.81859 -0.80594 -0.74185 -0.69442 1 1 C 1S -0.25148 -0.04138 0.26122 -0.20426 0.20592 2 1PX 0.12976 -0.09217 0.02893 0.10474 -0.07695 3 1PY 0.00343 -0.14275 -0.10408 0.03582 0.15659 4 1PZ 0.02321 -0.05536 0.10464 -0.03743 0.03458 5 2 C 1S 0.25155 -0.04138 0.26108 0.20436 -0.20611 6 1PX 0.12982 0.09220 -0.02903 0.10468 -0.07681 7 1PY -0.00346 -0.14276 -0.10410 -0.03579 -0.15651 8 1PZ -0.02310 -0.05529 0.10464 0.03755 -0.03466 9 3 C 1S 0.18634 -0.02308 -0.25617 -0.06505 -0.21646 10 1PX 0.13543 0.12242 0.15302 -0.05574 -0.13381 11 1PY -0.01453 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-0.09458 31 13 C 1S -0.24867 -0.19514 0.21624 0.27110 0.05334 32 1PX -0.07846 -0.08387 0.05354 0.13772 0.06562 33 1PY 0.07959 0.11784 0.10593 0.02934 0.14493 34 1PZ 0.07898 0.06523 0.05539 0.05757 0.03526 35 14 H 1S -0.15054 -0.11459 0.12176 0.16052 0.07408 36 15 H 1S -0.10542 -0.09433 0.12952 0.19335 0.04760 37 16 C 1S 0.16393 0.27268 0.04574 -0.17450 0.11507 38 1PX -0.10423 -0.06053 0.18222 0.14168 0.13555 39 1PY 0.01198 0.08729 -0.00142 -0.08418 0.16100 40 1PZ 0.06423 0.01814 -0.01653 -0.00356 -0.06310 41 17 H 1S 0.08244 0.15032 0.04630 -0.08702 0.11879 42 18 H 1S 0.06070 0.14901 0.00029 -0.12339 0.11411 43 19 C 1S -0.16382 0.27275 0.04569 0.17446 -0.11519 44 1PX -0.10429 0.06063 -0.18219 0.14166 0.13560 45 1PY -0.01195 0.08729 -0.00144 0.08414 -0.16108 46 1PZ -0.06414 0.01805 -0.01645 0.00336 0.06319 47 20 H 1S -0.08236 0.15037 0.04624 0.08702 -0.11893 48 21 H 1S -0.06065 0.14902 0.00024 0.12340 -0.11415 49 22 C 1S 0.24867 -0.19523 0.21622 -0.27104 -0.05331 50 1PX -0.07854 0.08401 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4 C 1S -0.04928 0.12626 -0.08298 -0.15504 0.02754 14 1PX -0.05978 -0.08384 0.14384 0.09394 -0.00549 15 1PY -0.13998 0.08341 -0.23329 0.01148 -0.10561 16 1PZ 0.19887 -0.07883 -0.00179 -0.04366 0.10054 17 5 H 1S -0.09665 -0.01778 -0.11804 0.00302 0.10799 18 6 H 1S -0.09773 0.01751 -0.11792 -0.00337 0.10786 19 7 C 1S -0.01285 -0.01152 0.04625 0.01578 0.02878 20 1PX -0.02847 -0.09332 0.23539 -0.20241 0.19310 21 1PY -0.01015 0.19060 0.15328 -0.19898 -0.19538 22 1PZ -0.23051 -0.16560 0.06396 -0.09701 -0.09470 23 8 H 1S -0.09939 -0.19185 0.08305 -0.02930 0.15021 24 9 H 1S 0.09871 0.01046 -0.20235 0.19755 0.04823 25 10 C 1S 0.02222 0.05343 0.01881 -0.07001 -0.03766 26 1PX -0.07712 -0.22254 0.04638 -0.01742 -0.17077 27 1PY -0.17015 -0.07131 -0.12761 -0.10152 -0.01005 28 1PZ -0.02404 -0.02134 0.18380 -0.29209 -0.03263 29 11 H 1S 0.04196 -0.06297 0.04493 0.06872 -0.10409 30 12 H 1S 0.02646 0.11387 -0.13331 0.12421 0.06885 31 13 C 1S -0.03024 -0.01952 -0.04541 0.00248 0.03207 32 1PX 0.03228 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0.17693 56 57 58 59 60 V V V V V Eigenvalues -- 0.23157 0.23210 0.23875 0.23996 0.24053 1 1 C 1S 0.12539 0.17732 0.04617 0.15601 -0.14987 2 1PX 0.03531 0.06290 -0.05530 -0.11286 0.10751 3 1PY -0.00668 0.04605 -0.03528 -0.04095 0.02145 4 1PZ 0.05331 0.09266 0.03124 0.10907 -0.27807 5 2 C 1S -0.12268 -0.17761 0.04653 0.15649 0.14939 6 1PX 0.03693 0.06276 0.05549 0.11320 0.10701 7 1PY 0.00682 -0.04601 -0.03533 -0.04099 -0.02128 8 1PZ -0.05097 -0.09302 0.03174 0.11001 0.27773 9 3 C 1S -0.09759 0.21841 -0.03950 0.01611 0.05433 10 1PX 0.14663 -0.26307 -0.06940 0.01728 -0.05667 11 1PY -0.07119 -0.03884 -0.05793 0.03641 -0.01112 12 1PZ 0.05424 -0.00344 0.02856 -0.02227 -0.04340 13 4 C 1S 0.09740 -0.21851 -0.03956 0.01576 -0.05431 14 1PX 0.14689 -0.26298 0.06933 -0.01769 -0.05676 15 1PY 0.07160 0.03880 -0.05798 0.03637 0.01116 16 1PZ -0.05453 0.00334 0.02868 -0.02207 0.04336 17 5 H 1S -0.12034 -0.18298 -0.07794 -0.23279 0.35823 18 6 H 1S 0.11611 0.18352 -0.07864 -0.23396 -0.35747 19 7 C 1S 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-0.08479 30 12 H 1S 0.11501 -0.20764 0.35739 0.33733 -0.11629 31 13 C 1S 0.34891 -0.26865 -0.13869 -0.08403 0.08680 32 1PX 0.20516 -0.13786 -0.10119 -0.10706 0.00232 33 1PY -0.02758 0.02253 -0.05306 -0.00840 0.07243 34 1PZ 0.03264 -0.00906 -0.11963 -0.11825 0.03390 35 14 H 1S -0.28167 0.21853 0.07739 0.03024 -0.05890 36 15 H 1S -0.33538 0.24108 0.19788 0.16767 -0.06983 37 16 C 1S 0.09605 -0.03713 0.08552 -0.12484 -0.28299 38 1PX -0.06928 0.06895 0.04816 0.05962 -0.02161 39 1PY 0.08761 -0.05958 0.03423 -0.04682 -0.08477 40 1PZ -0.01564 0.03042 0.04049 0.05377 -0.02799 41 17 H 1S -0.06667 0.01112 -0.10562 0.05011 0.22378 42 18 H 1S -0.11144 0.07903 -0.03647 0.13615 0.18166 43 19 C 1S 0.09563 0.03835 0.08109 0.12767 0.28297 44 1PX 0.06858 0.06946 -0.05020 0.05799 -0.02156 45 1PY 0.08702 0.06047 0.03257 0.04795 0.08478 46 1PZ -0.01543 -0.03057 0.04236 -0.05243 0.02788 47 20 H 1S -0.06661 -0.01212 -0.10379 -0.05370 -0.22376 48 21 H 1S -0.11063 -0.08025 -0.03163 -0.13732 -0.18165 49 22 C 1S 0.34621 0.27129 -0.14170 0.07973 -0.08683 50 1PX -0.20364 -0.13945 0.10476 -0.10364 0.00229 51 1PY -0.02738 -0.02288 -0.05331 0.00660 -0.07245 52 1PZ 0.03257 0.00937 -0.12378 0.11423 -0.03389 53 23 H 1S -0.27955 -0.22069 0.07855 -0.02799 0.05893 54 24 H 1S -0.33278 -0.24359 0.20375 -0.16125 0.06984 55 25 C 1S -0.18042 -0.25872 -0.32303 0.26122 -0.11558 56 1PX 0.09828 0.06772 -0.05220 0.05892 -0.01954 57 1PY -0.02268 0.01075 0.04211 0.00172 0.04141 58 1PZ 0.05633 0.10696 0.23315 -0.20928 0.06159 59 26 H 1S 0.11378 0.20900 0.36847 -0.32444 0.11647 60 27 H 1S 0.17928 0.23555 0.22643 -0.15952 0.08481 61 28 C 1S -0.05049 0.07281 -0.00349 0.12488 0.11500 62 1PX -0.03033 -0.05941 0.01541 -0.00639 0.06222 63 1PY 0.05044 -0.02638 0.01853 -0.09974 -0.04413 64 1PZ -0.00586 0.01379 -0.11965 0.09936 -0.08539 65 29 H 1S 0.04162 -0.10093 0.06270 -0.16445 -0.02388 66 30 H 1S 0.05274 -0.03249 -0.04814 -0.08740 -0.18426 66 V Eigenvalues -- 0.25561 1 1 C 1S -0.07452 2 1PX -0.04338 3 1PY -0.11503 4 1PZ -0.09080 5 2 C 1S 0.07444 6 1PX -0.04347 7 1PY 0.11507 8 1PZ 0.09068 9 3 C 1S -0.09829 10 1PX 0.14354 11 1PY 0.08135 12 1PZ -0.05810 13 4 C 1S 0.09829 14 1PX 0.14351 15 1PY -0.08134 16 1PZ 0.05817 17 5 H 1S 0.08705 18 6 H 1S -0.08691 19 7 C 1S 0.33586 20 1PX -0.07325 21 1PY -0.19440 22 1PZ -0.06211 23 8 H 1S -0.21200 24 9 H 1S -0.40548 25 10 C 1S -0.03155 26 1PX 0.06331 27 1PY 0.05941 28 1PZ -0.01068 29 11 H 1S 0.01001 30 12 H 1S 0.03596 31 13 C 1S -0.04730 32 1PX -0.05307 33 1PY 0.02341 34 1PZ 0.01870 35 14 H 1S 0.04788 36 15 H 1S 0.04341 37 16 C 1S -0.12851 38 1PX 0.01704 39 1PY -0.03919 40 1PZ -0.00194 41 17 H 1S 0.08671 42 18 H 1S 0.08935 43 19 C 1S 0.12849 44 1PX 0.01707 45 1PY 0.03916 46 1PZ 0.00187 47 20 H 1S -0.08668 48 21 H 1S -0.08934 49 22 C 1S 0.04734 50 1PX -0.05316 51 1PY -0.02339 52 1PZ -0.01856 53 23 H 1S -0.04790 54 24 H 1S -0.04350 55 25 C 1S 0.03179 56 1PX 0.06345 57 1PY -0.05940 58 1PZ 0.01043 59 26 H 1S -0.03629 60 27 H 1S -0.01010 61 28 C 1S -0.33590 62 1PX -0.07345 63 1PY 0.19427 64 1PZ 0.06245 65 29 H 1S 0.21194 66 30 H 1S 0.40559 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10280 2 1PX -0.01303 0.97393 3 1PY -0.01890 -0.01890 0.98537 4 1PZ 0.04790 -0.03305 -0.00899 1.05289 5 2 C 1S 0.17411 0.41762 -0.10018 0.00103 1.10281 6 1PX -0.41763 -0.72626 0.14772 -0.00355 0.01302 7 1PY -0.10017 -0.14769 0.05523 0.02691 -0.01890 8 1PZ 0.00087 0.00326 0.02697 0.05814 0.04790 9 3 C 1S -0.02355 -0.00292 -0.01549 0.00835 0.19648 10 1PX -0.00280 -0.01738 -0.00159 -0.00101 0.10193 11 1PY -0.00955 -0.00947 -0.02988 -0.00268 -0.36973 12 1PZ -0.01328 0.01349 -0.00823 -0.01577 0.15167 13 4 C 1S 0.19648 -0.04965 0.43247 -0.15978 -0.02355 14 1PX -0.10200 0.05844 -0.17166 0.06416 0.00281 15 1PY -0.36972 0.04246 -0.60125 0.27334 -0.00956 16 1PZ 0.15165 -0.00104 0.30071 0.01464 -0.01329 17 5 H 1S 0.53774 -0.30393 -0.04793 0.76421 -0.01077 18 6 H 1S -0.01076 -0.02009 0.01905 0.00260 0.53772 19 7 C 1S -0.00627 -0.01877 0.01092 0.00506 0.21707 20 1PX 0.01894 0.03650 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1.04648 40 1PZ 1.12246 41 17 H 1S 0.85934 42 18 H 1S 0.86017 43 19 C 1S 1.07735 44 1PX 1.01011 45 1PY 1.04649 46 1PZ 1.12250 47 20 H 1S 0.85934 48 21 H 1S 0.86016 49 22 C 1S 1.08744 50 1PX 1.03089 51 1PY 1.00135 52 1PZ 1.12031 53 23 H 1S 0.87827 54 24 H 1S 0.86839 55 25 C 1S 1.08736 56 1PX 1.08531 57 1PY 1.01519 58 1PZ 1.05646 59 26 H 1S 0.86606 60 27 H 1S 0.87979 61 28 C 1S 1.08820 62 1PX 1.07360 63 1PY 1.04823 64 1PZ 1.05630 65 29 H 1S 0.87351 66 30 H 1S 0.86536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114990 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114998 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.052932 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.052900 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874114 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874118 7 C 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 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0.000000 4.256436 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859335 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860173 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.256445 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859336 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860156 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.239999 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.878273 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868394 25 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.244319 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866065 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879790 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.266327 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.873514 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865363 Mulliken charges: 1 1 C -0.114990 2 C -0.114998 3 C -0.052932 4 C -0.052900 5 H 0.125886 6 H 0.125882 7 C -0.266318 8 H 0.126498 9 H 0.134625 10 C -0.244320 11 H 0.120207 12 H 0.133961 13 C -0.240000 14 H 0.121730 15 H 0.131593 16 C -0.256436 17 H 0.140665 18 H 0.139827 19 C -0.256445 20 H 0.140664 21 H 0.139844 22 C -0.239999 23 H 0.121727 24 H 0.131606 25 C -0.244319 26 H 0.133935 27 H 0.120210 28 C -0.266327 29 H 0.126486 30 H 0.134637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010896 2 C 0.010885 3 C -0.052932 4 C -0.052900 7 C -0.005195 10 C 0.009847 13 C 0.013324 16 C 0.024056 19 C 0.024063 22 C 0.013334 25 C 0.009827 28 C -0.005204 APT charges: 1 1 C -0.080801 2 C -0.080796 3 C 0.026531 4 C 0.026593 5 H 0.093886 6 H 0.093880 7 C -0.266706 8 H 0.114481 9 H 0.122374 10 C -0.217431 11 H 0.110181 12 H 0.116570 13 C -0.214472 14 H 0.112351 15 H 0.122708 16 C -0.299823 17 H 0.135614 18 H 0.124491 19 C -0.299823 20 H 0.135605 21 H 0.124484 22 C -0.214459 23 H 0.112360 24 H 0.122723 25 C -0.217444 26 H 0.116562 27 H 0.110189 28 C -0.266701 29 H 0.114463 30 H 0.122381 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013085 2 C 0.013084 3 C 0.026531 4 C 0.026593 7 C -0.029851 10 C 0.009320 13 C 0.020588 16 C -0.039718 19 C -0.039734 22 C 0.020624 25 C 0.009308 28 C -0.029857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.1253 Z= -0.5663 Tot= 0.5800 N-N= 4.203053744524D+02 E-N=-7.566950302863D+02 KE=-4.371310275191D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117053 -1.182820 2 O -1.053342 -1.123377 3 O -1.004072 -1.062736 4 O -0.967175 -1.037429 5 O -0.929954 -0.999445 6 O -0.857181 -0.921038 7 O -0.818591 -0.875713 8 O -0.805942 -0.859800 9 O -0.741845 -0.805883 10 O -0.694421 -0.755249 11 O -0.670828 -0.741993 12 O -0.617029 -0.662613 13 O -0.600253 -0.628441 14 O -0.586699 -0.638734 15 O -0.564939 -0.617590 16 O -0.559922 -0.593193 17 O -0.523391 -0.568008 18 O -0.513215 -0.556707 19 O -0.507001 -0.554292 20 O -0.502092 -0.535529 21 O -0.468318 -0.509988 22 O -0.468210 -0.517843 23 O -0.461341 -0.511487 24 O -0.451479 -0.480293 25 O -0.441173 -0.477606 26 O -0.431543 -0.501120 27 O -0.431340 -0.476070 28 O -0.418388 -0.474486 29 O -0.401635 -0.465818 30 O -0.401129 -0.456564 31 O -0.389075 -0.440846 32 O -0.371681 -0.419008 33 O -0.320219 -0.404835 34 V 0.059403 -0.305490 35 V 0.134838 -0.247132 36 V 0.136144 -0.244743 37 V 0.150136 -0.220671 38 V 0.157120 -0.223384 39 V 0.160925 -0.210428 40 V 0.162381 -0.228677 41 V 0.164436 -0.232372 42 V 0.168899 -0.222472 43 V 0.178972 -0.220527 44 V 0.179523 -0.231606 45 V 0.183721 -0.245403 46 V 0.197596 -0.237550 47 V 0.199548 -0.249096 48 V 0.205377 -0.271945 49 V 0.211849 -0.256680 50 V 0.212766 -0.263455 51 V 0.216121 -0.259253 52 V 0.224261 -0.262636 53 V 0.225654 -0.251102 54 V 0.226590 -0.250206 55 V 0.231326 -0.271872 56 V 0.231572 -0.248503 57 V 0.232096 -0.253594 58 V 0.238749 -0.280657 59 V 0.239963 -0.273244 60 V 0.240533 -0.265693 61 V 0.242475 -0.269860 62 V 0.242922 -0.272465 63 V 0.245589 -0.265765 64 V 0.245762 -0.263474 65 V 0.252183 -0.230258 66 V 0.255608 -0.256000 Total kinetic energy from orbitals=-4.371310275191D+01 Exact polarizability: 113.472 0.000 76.455 0.008 -2.675 64.700 Approx polarizability: 73.348 0.000 53.679 0.006 -2.549 47.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4624 -1.9654 -1.3174 -0.0154 0.1694 0.2767 Low frequencies --- 43.1762 76.2113 93.9151 Diagonal vibrational polarizability: 6.1771206 4.5528944 8.4265662 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 -- 43.1761 76.2113 93.9151 Red. masses -- 2.5591 2.0668 2.6311 Frc consts -- 0.0028 0.0071 0.0137 IR Inten -- 0.0489 0.0055 0.0101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.01 0.00 -0.05 0.00 -0.02 -0.04 2 6 0.00 0.00 -0.06 -0.01 0.00 0.05 0.00 0.02 0.04 3 6 0.00 0.00 -0.07 0.03 0.00 0.05 -0.02 0.00 -0.03 4 6 0.00 0.00 -0.07 0.03 0.00 -0.05 -0.02 0.00 0.03 5 1 0.00 0.01 -0.06 -0.07 0.01 -0.07 -0.07 -0.10 -0.07 6 1 0.00 0.01 -0.06 -0.07 -0.01 0.07 -0.07 0.10 0.07 7 6 0.01 0.00 -0.05 0.05 0.01 0.08 0.08 -0.03 0.16 8 1 -0.10 -0.10 -0.03 0.16 0.14 0.10 0.14 0.11 0.26 9 1 0.00 0.09 -0.16 0.09 -0.12 0.18 0.15 -0.16 0.24 10 6 0.17 -0.01 0.08 -0.10 0.02 -0.03 0.02 -0.09 0.07 11 1 0.23 -0.01 0.22 -0.16 0.03 -0.17 0.04 -0.08 0.10 12 1 0.31 -0.02 -0.03 -0.24 0.06 0.08 -0.02 -0.20 0.06 13 6 0.07 0.01 0.13 -0.01 0.00 -0.06 -0.03 -0.01 -0.07 14 1 0.17 0.00 0.23 -0.10 0.01 -0.14 -0.06 -0.05 -0.13 15 1 -0.05 0.03 0.22 0.11 -0.04 -0.14 0.01 0.10 -0.06 16 6 0.01 0.00 -0.04 0.05 0.01 0.12 -0.05 -0.02 -0.13 17 1 -0.07 0.07 -0.08 0.12 -0.12 0.22 -0.05 0.06 -0.21 18 1 0.07 -0.09 -0.12 0.05 0.16 0.22 -0.10 -0.12 -0.18 19 6 -0.01 0.00 -0.04 0.05 -0.01 -0.12 -0.05 0.02 0.13 20 1 0.07 0.07 -0.08 0.12 0.12 -0.22 -0.05 -0.06 0.21 21 1 -0.07 -0.09 -0.12 0.05 -0.16 -0.21 -0.10 0.12 0.18 22 6 -0.07 0.01 0.13 -0.01 0.00 0.06 -0.03 0.01 0.07 23 1 -0.17 0.00 0.23 -0.10 -0.01 0.14 -0.06 0.05 0.13 24 1 0.05 0.03 0.22 0.11 0.04 0.14 0.01 -0.10 0.06 25 6 -0.17 -0.01 0.08 -0.10 -0.02 0.03 0.02 0.09 -0.07 26 1 -0.31 -0.02 -0.03 -0.24 -0.06 -0.08 -0.02 0.20 -0.06 27 1 -0.23 -0.01 0.22 -0.17 -0.03 0.17 0.04 0.08 -0.10 28 6 -0.01 0.00 -0.05 0.05 -0.01 -0.08 0.08 0.03 -0.16 29 1 0.10 -0.10 -0.03 0.16 -0.14 -0.10 0.14 -0.11 -0.26 30 1 0.00 0.09 -0.16 0.09 0.12 -0.18 0.15 0.16 -0.24 4 5 6 A A A Frequencies -- 194.0329 215.2136 238.8297 Red. masses -- 2.7238 2.1809 1.6368 Frc consts -- 0.0604 0.0595 0.0550 IR Inten -- 0.3964 4.4359 0.6865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.01 0.00 0.02 -0.06 0.02 -0.01 0.00 2 6 0.01 -0.09 0.01 0.00 0.02 -0.06 0.02 0.01 0.00 3 6 0.00 -0.08 0.05 0.00 0.00 -0.10 0.01 0.01 -0.01 4 6 0.00 -0.08 0.05 0.00 0.00 -0.10 0.01 -0.01 0.01 5 1 0.03 -0.11 0.03 0.04 0.09 -0.03 0.02 -0.02 0.00 6 1 -0.03 -0.11 0.03 -0.04 0.09 -0.03 0.02 0.02 0.00 7 6 0.11 -0.02 0.03 0.10 -0.01 0.05 0.04 0.00 0.01 8 1 0.15 0.04 0.05 0.15 0.12 0.14 0.13 0.09 0.01 9 1 0.18 -0.07 0.02 0.18 -0.13 0.11 0.07 -0.08 0.08 10 6 0.10 0.02 0.04 0.05 -0.01 0.01 -0.08 0.05 -0.05 11 1 0.18 0.07 0.13 0.04 -0.01 -0.02 -0.15 0.07 -0.24 12 1 0.12 -0.11 -0.02 0.01 -0.03 0.03 -0.19 0.18 0.07 13 6 -0.03 0.13 -0.08 0.07 0.00 -0.04 0.01 -0.05 0.10 14 1 -0.16 0.17 -0.18 -0.02 0.02 -0.11 0.18 -0.07 0.25 15 1 0.09 0.26 -0.13 0.17 0.00 -0.11 -0.17 -0.15 0.19 16 6 -0.11 0.01 -0.03 0.09 0.00 0.10 0.00 0.00 -0.06 17 1 -0.14 0.07 -0.07 0.11 -0.20 0.28 -0.04 0.10 -0.15 18 1 -0.23 -0.04 -0.02 0.20 0.22 0.21 0.01 -0.13 -0.15 19 6 0.11 0.01 -0.03 -0.09 0.00 0.09 0.00 0.00 0.06 20 1 0.14 0.07 -0.07 -0.11 -0.20 0.28 -0.04 -0.10 0.15 21 1 0.23 -0.04 -0.02 -0.20 0.21 0.21 0.01 0.13 0.15 22 6 0.03 0.13 -0.08 -0.07 0.00 -0.04 0.01 0.05 -0.10 23 1 0.16 0.17 -0.18 0.02 0.02 -0.11 0.18 0.07 -0.25 24 1 -0.09 0.26 -0.13 -0.17 0.00 -0.10 -0.17 0.15 -0.19 25 6 -0.10 0.02 0.04 -0.05 -0.01 0.01 -0.08 -0.05 0.05 26 1 -0.12 -0.11 -0.02 -0.01 -0.03 0.03 -0.19 -0.18 -0.07 27 1 -0.18 0.07 0.13 -0.04 -0.01 -0.02 -0.15 -0.07 0.24 28 6 -0.11 -0.02 0.03 -0.10 -0.01 0.05 0.04 0.00 -0.01 29 1 -0.15 0.04 0.05 -0.15 0.12 0.14 0.13 -0.09 -0.01 30 1 -0.18 -0.07 0.02 -0.18 -0.13 0.11 0.07 0.08 -0.08 7 8 9 A A A Frequencies -- 248.8072 377.4656 391.8271 Red. masses -- 1.6896 2.8193 4.0727 Frc consts -- 0.0616 0.2367 0.3684 IR Inten -- 0.5913 4.7238 2.7636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.02 0.00 -0.11 -0.01 0.03 0.04 2 6 0.00 0.03 0.02 -0.02 0.00 0.11 0.01 0.03 0.04 3 6 0.00 0.03 0.03 0.12 0.04 0.14 0.02 0.08 0.21 4 6 0.00 0.03 0.03 0.12 -0.04 -0.14 -0.02 0.08 0.21 5 1 -0.03 0.00 0.01 -0.12 0.13 -0.14 0.03 -0.11 0.05 6 1 0.03 0.00 0.01 -0.12 -0.12 0.13 -0.03 -0.11 0.05 7 6 -0.10 0.01 -0.04 -0.10 0.05 0.02 0.09 0.12 -0.02 8 1 -0.23 -0.16 -0.08 -0.16 -0.10 -0.07 0.14 0.19 0.01 9 1 -0.20 0.17 -0.12 -0.18 0.18 -0.05 0.11 0.05 0.04 10 6 0.05 -0.06 0.03 -0.05 0.04 0.06 0.10 -0.01 -0.11 11 1 0.11 -0.10 0.23 -0.09 -0.01 0.06 0.05 -0.08 -0.10 12 1 0.18 -0.16 -0.09 -0.04 0.06 0.06 0.11 0.01 -0.11 13 6 -0.01 0.01 -0.08 0.04 0.05 -0.03 0.13 -0.07 -0.05 14 1 -0.13 0.02 -0.20 0.02 -0.02 -0.09 0.13 0.00 -0.01 15 1 0.14 0.08 -0.16 0.07 0.09 -0.04 0.13 -0.12 -0.06 16 6 0.02 0.00 0.05 0.04 0.05 -0.07 0.08 -0.11 -0.02 17 1 0.09 -0.09 0.11 0.08 0.24 -0.28 0.18 0.03 -0.22 18 1 0.02 0.10 0.12 -0.12 -0.17 -0.17 -0.02 -0.29 -0.12 19 6 -0.02 0.00 0.05 0.05 -0.05 0.07 -0.08 -0.12 -0.02 20 1 -0.09 -0.09 0.11 0.08 -0.24 0.28 -0.18 0.03 -0.21 21 1 -0.01 0.10 0.12 -0.12 0.17 0.17 0.02 -0.29 -0.12 22 6 0.01 0.01 -0.08 0.04 -0.05 0.03 -0.13 -0.07 -0.05 23 1 0.13 0.02 -0.20 0.02 0.02 0.09 -0.13 0.00 -0.01 24 1 -0.14 0.08 -0.16 0.07 -0.09 0.04 -0.13 -0.12 -0.06 25 6 -0.05 -0.06 0.03 -0.05 -0.04 -0.06 -0.10 -0.01 -0.11 26 1 -0.18 -0.16 -0.09 -0.04 -0.06 -0.06 -0.11 0.01 -0.11 27 1 -0.11 -0.10 0.23 -0.09 0.01 -0.06 -0.05 -0.08 -0.10 28 6 0.10 0.01 -0.04 -0.10 -0.05 -0.02 -0.09 0.12 -0.02 29 1 0.23 -0.16 -0.08 -0.16 0.09 0.07 -0.14 0.19 0.01 30 1 0.20 0.17 -0.12 -0.18 -0.18 0.05 -0.11 0.05 0.04 10 11 12 A A A Frequencies -- 442.6323 443.5786 486.2224 Red. masses -- 3.5169 3.6992 3.2355 Frc consts -- 0.4060 0.4288 0.4507 IR Inten -- 2.0517 0.0364 0.1224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.15 0.20 -0.06 0.00 0.02 0.06 -0.05 2 6 0.01 -0.03 0.15 0.20 0.06 0.00 0.02 -0.06 0.05 3 6 0.00 -0.14 -0.11 0.05 0.08 0.01 0.00 -0.01 0.21 4 6 0.00 -0.14 -0.11 0.05 -0.08 -0.01 0.00 0.01 -0.21 5 1 -0.08 0.05 0.12 0.28 -0.15 0.03 -0.04 0.26 -0.06 6 1 0.08 0.04 0.12 0.28 0.15 -0.03 -0.04 -0.26 0.06 7 6 -0.05 0.07 0.01 -0.02 -0.11 0.02 0.08 0.01 -0.04 8 1 -0.09 -0.09 -0.14 -0.10 -0.25 -0.06 0.15 0.08 -0.04 9 1 -0.14 0.24 -0.09 -0.16 0.02 0.04 0.09 -0.05 0.02 10 6 -0.02 0.11 0.03 -0.06 -0.08 0.04 0.06 -0.05 -0.11 11 1 -0.14 0.03 -0.12 0.02 0.00 0.09 0.16 -0.02 0.04 12 1 -0.10 0.24 0.11 -0.05 -0.15 0.02 0.17 -0.17 -0.20 13 6 0.15 0.05 -0.02 -0.14 -0.02 0.04 -0.10 -0.05 0.00 14 1 0.06 0.07 -0.09 -0.07 -0.10 0.06 -0.04 0.05 0.12 15 1 0.24 0.09 -0.08 -0.21 -0.03 0.09 -0.18 -0.13 0.05 16 6 0.02 -0.10 -0.04 -0.01 0.15 0.02 -0.07 -0.05 0.06 17 1 -0.12 -0.10 0.03 0.07 0.09 0.05 0.02 0.07 -0.10 18 1 0.05 -0.09 -0.04 0.02 0.22 0.07 -0.23 -0.17 0.01 19 6 -0.02 -0.10 -0.04 -0.01 -0.16 -0.02 -0.07 0.05 -0.06 20 1 0.12 -0.10 0.04 0.07 -0.09 -0.05 0.02 -0.07 0.10 21 1 -0.05 -0.09 -0.04 0.02 -0.22 -0.07 -0.23 0.17 -0.01 22 6 -0.15 0.05 -0.02 -0.14 0.02 -0.04 -0.10 0.05 0.00 23 1 -0.06 0.07 -0.09 -0.07 0.10 -0.06 -0.04 -0.05 -0.12 24 1 -0.24 0.09 -0.08 -0.22 0.03 -0.09 -0.18 0.13 -0.05 25 6 0.02 0.11 0.03 -0.06 0.08 -0.04 0.06 0.05 0.11 26 1 0.10 0.24 0.11 -0.04 0.15 -0.02 0.17 0.17 0.20 27 1 0.14 0.03 -0.12 0.03 0.00 -0.09 0.16 0.02 -0.04 28 6 0.05 0.07 0.01 -0.02 0.11 -0.02 0.08 -0.01 0.04 29 1 0.09 -0.09 -0.14 -0.10 0.25 0.06 0.15 -0.08 0.04 30 1 0.14 0.24 -0.09 -0.16 -0.01 -0.04 0.09 0.05 -0.02 13 14 15 A A A Frequencies -- 492.4374 550.4475 610.5266 Red. masses -- 3.6229 2.3293 2.2651 Frc consts -- 0.5176 0.4158 0.4974 IR Inten -- 0.1258 14.3451 11.6995 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.18 -0.05 -0.03 0.03 0.10 0.13 -0.03 -0.06 2 6 0.01 0.18 0.05 0.03 0.03 0.10 0.13 0.03 0.06 3 6 -0.08 0.13 0.00 -0.01 -0.07 -0.06 -0.09 -0.02 0.04 4 6 -0.08 -0.13 0.00 0.01 -0.07 -0.06 -0.09 0.02 -0.04 5 1 0.01 -0.28 -0.06 -0.05 0.07 0.08 0.18 -0.10 -0.03 6 1 0.01 0.28 0.06 0.05 0.07 0.08 0.18 0.10 0.03 7 6 -0.04 0.20 0.03 0.02 0.10 0.00 0.02 -0.01 0.01 8 1 -0.08 0.17 0.05 0.08 0.13 -0.03 -0.10 -0.23 -0.12 9 1 -0.13 0.22 0.10 -0.02 0.09 0.08 -0.14 0.19 -0.06 10 6 0.03 -0.03 -0.08 0.04 -0.02 -0.11 0.00 0.01 0.04 11 1 0.02 -0.14 0.08 0.13 -0.03 0.09 -0.10 0.02 -0.17 12 1 0.14 -0.09 -0.16 0.18 -0.16 -0.23 -0.14 0.14 0.15 13 6 0.02 -0.08 -0.02 -0.09 -0.03 0.01 0.04 -0.01 0.01 14 1 0.10 -0.06 0.08 0.07 0.03 0.21 -0.13 0.07 -0.11 15 1 -0.07 -0.17 0.02 -0.27 -0.16 0.11 0.22 0.07 -0.09 16 6 0.04 -0.02 0.00 -0.06 -0.01 0.02 -0.06 -0.13 0.03 17 1 0.13 -0.10 0.04 -0.06 -0.15 0.17 -0.12 -0.06 -0.01 18 1 0.14 0.05 0.01 0.00 0.15 0.11 -0.07 -0.21 -0.03 19 6 0.04 0.02 0.00 0.06 -0.01 0.02 -0.06 0.13 -0.03 20 1 0.13 0.10 -0.04 0.06 -0.15 0.17 -0.12 0.06 0.01 21 1 0.14 -0.05 -0.01 0.00 0.15 0.11 -0.07 0.21 0.03 22 6 0.02 0.08 0.02 0.09 -0.03 0.01 0.04 0.01 -0.01 23 1 0.10 0.06 -0.08 -0.07 0.03 0.21 -0.13 -0.07 0.11 24 1 -0.07 0.17 -0.02 0.27 -0.16 0.11 0.22 -0.07 0.09 25 6 0.03 0.03 0.08 -0.04 -0.02 -0.11 0.00 -0.01 -0.04 26 1 0.14 0.09 0.16 -0.18 -0.16 -0.23 -0.14 -0.14 -0.15 27 1 0.02 0.14 -0.08 -0.13 -0.03 0.09 -0.10 -0.02 0.17 28 6 -0.04 -0.20 -0.03 -0.02 0.10 0.00 0.02 0.01 -0.01 29 1 -0.08 -0.17 -0.05 -0.08 0.13 -0.03 -0.10 0.23 0.12 30 1 -0.13 -0.22 -0.10 0.02 0.09 0.08 -0.14 -0.19 0.06 16 17 18 A A A Frequencies -- 702.3520 761.1297 800.7967 Red. masses -- 2.5076 1.6518 1.8783 Frc consts -- 0.7288 0.5638 0.7097 IR Inten -- 0.0634 0.5139 26.4309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.15 -0.07 0.01 0.04 -0.05 0.09 -0.04 2 6 -0.04 0.05 -0.15 0.07 0.01 0.04 0.05 0.09 -0.04 3 6 -0.05 0.14 0.10 0.01 0.02 0.02 -0.02 -0.01 -0.03 4 6 -0.05 -0.14 -0.10 -0.01 0.02 0.02 0.02 -0.01 -0.03 5 1 0.11 -0.05 0.19 -0.05 0.03 0.04 -0.06 0.20 -0.05 6 1 0.11 0.05 -0.19 0.05 0.03 0.04 0.06 0.20 -0.05 7 6 -0.01 -0.05 -0.05 0.09 -0.06 0.02 0.04 0.02 0.00 8 1 0.03 0.13 0.13 -0.11 -0.35 -0.13 -0.07 -0.07 0.00 9 1 0.14 -0.23 0.01 -0.12 0.24 -0.12 -0.07 0.13 -0.01 10 6 0.00 -0.02 0.03 0.06 -0.03 -0.01 0.03 -0.04 -0.02 11 1 -0.03 -0.01 -0.06 -0.02 0.06 -0.29 -0.03 0.02 -0.22 12 1 -0.03 0.07 0.07 -0.18 0.04 0.15 -0.09 0.07 0.08 13 6 0.04 -0.02 0.03 0.00 0.00 -0.03 -0.05 -0.04 0.07 14 1 -0.15 -0.01 -0.16 0.11 -0.03 0.07 -0.33 0.11 -0.14 15 1 0.24 0.08 -0.11 -0.14 -0.02 0.06 0.22 0.06 -0.11 16 6 0.03 0.02 0.04 0.01 0.05 -0.03 -0.07 -0.06 0.07 17 1 0.09 0.19 -0.18 0.10 -0.05 0.04 -0.18 0.10 -0.05 18 1 0.00 -0.21 -0.11 0.02 0.17 0.06 -0.07 -0.24 -0.07 19 6 0.03 -0.02 -0.04 -0.01 0.05 -0.03 0.07 -0.06 0.07 20 1 0.09 -0.19 0.18 -0.10 -0.05 0.04 0.18 0.10 -0.05 21 1 0.00 0.21 0.11 -0.01 0.17 0.06 0.07 -0.24 -0.07 22 6 0.04 0.02 -0.03 0.00 0.00 -0.03 0.05 -0.04 0.07 23 1 -0.15 0.01 0.16 -0.11 -0.03 0.07 0.33 0.11 -0.14 24 1 0.24 -0.08 0.11 0.14 -0.02 0.06 -0.22 0.06 -0.11 25 6 0.00 0.02 -0.03 -0.06 -0.03 -0.01 -0.03 -0.04 -0.02 26 1 -0.03 -0.07 -0.07 0.18 0.04 0.15 0.09 0.07 0.08 27 1 -0.03 0.01 0.06 0.02 0.06 -0.29 0.03 0.02 -0.22 28 6 -0.01 0.05 0.05 -0.09 -0.06 0.02 -0.04 0.02 0.00 29 1 0.03 -0.13 -0.13 0.11 -0.35 -0.13 0.07 -0.07 0.00 30 1 0.14 0.23 -0.01 0.12 0.24 -0.12 0.07 0.13 -0.01 19 20 21 A A A Frequencies -- 813.1695 862.2579 877.1817 Red. masses -- 1.5593 2.0047 1.8937 Frc consts -- 0.6075 0.8782 0.8585 IR Inten -- 23.9715 11.9319 6.6072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.01 -0.06 -0.02 0.08 0.05 0.00 0.02 2 6 -0.05 -0.01 -0.01 0.06 -0.02 0.08 0.05 0.00 -0.02 3 6 -0.03 0.06 0.05 0.02 -0.01 -0.04 -0.03 0.03 0.08 4 6 -0.03 -0.06 -0.05 -0.02 -0.01 -0.04 -0.03 -0.03 -0.08 5 1 -0.13 0.07 -0.01 -0.15 0.07 0.03 0.15 0.02 0.06 6 1 -0.13 -0.07 0.01 0.15 0.07 0.03 0.15 -0.02 -0.06 7 6 0.05 -0.02 0.02 0.02 -0.07 -0.01 -0.05 -0.04 -0.01 8 1 -0.15 -0.21 0.00 0.13 -0.06 -0.14 0.09 0.11 0.03 9 1 -0.01 0.16 -0.16 -0.05 -0.07 0.08 0.06 -0.20 0.08 10 6 0.08 -0.03 0.01 -0.03 0.00 -0.06 -0.05 0.06 0.05 11 1 -0.06 0.01 -0.31 0.10 0.05 0.12 0.01 0.00 0.25 12 1 -0.19 0.09 0.20 0.11 -0.12 -0.16 0.09 -0.02 -0.05 13 6 0.01 -0.01 -0.05 0.01 0.01 0.02 0.05 0.04 -0.05 14 1 0.13 -0.02 0.08 -0.05 0.00 -0.06 0.28 -0.04 0.14 15 1 -0.15 0.02 0.08 0.12 -0.09 -0.09 -0.17 0.01 0.10 16 6 -0.02 0.02 -0.05 0.09 0.10 0.06 -0.02 -0.07 -0.06 17 1 0.13 -0.14 0.07 -0.01 0.37 -0.20 0.11 -0.28 0.12 18 1 0.00 0.21 0.09 0.07 -0.21 -0.16 -0.04 0.16 0.12 19 6 -0.02 -0.02 0.05 -0.09 0.10 0.06 -0.02 0.07 0.06 20 1 0.13 0.14 -0.07 0.01 0.37 -0.20 0.11 0.28 -0.13 21 1 0.00 -0.21 -0.09 -0.07 -0.21 -0.16 -0.04 -0.16 -0.12 22 6 0.01 0.01 0.05 -0.01 0.01 0.02 0.05 -0.04 0.05 23 1 0.13 0.02 -0.08 0.05 0.00 -0.06 0.28 0.04 -0.14 24 1 -0.15 -0.02 -0.08 -0.12 -0.09 -0.09 -0.17 -0.01 -0.10 25 6 0.08 0.03 -0.01 0.03 0.00 -0.06 -0.05 -0.06 -0.05 26 1 -0.19 -0.09 -0.20 -0.11 -0.12 -0.16 0.09 0.02 0.05 27 1 -0.06 -0.01 0.31 -0.10 0.05 0.12 0.01 0.00 -0.25 28 6 0.05 0.02 -0.02 -0.02 -0.07 -0.01 -0.05 0.04 0.01 29 1 -0.15 0.21 0.00 -0.13 -0.06 -0.14 0.09 -0.11 -0.03 30 1 -0.01 -0.16 0.16 0.05 -0.07 0.09 0.06 0.20 -0.08 22 23 24 A A A Frequencies -- 926.6994 926.8262 930.1929 Red. masses -- 1.7460 2.1693 1.7500 Frc consts -- 0.8834 1.0979 0.8922 IR Inten -- 10.3299 16.5573 6.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 0.08 -0.09 0.01 -0.01 -0.01 0.08 2 6 0.03 -0.02 0.03 -0.07 -0.09 0.02 0.01 -0.01 0.08 3 6 0.00 0.02 0.01 0.00 0.01 -0.04 0.00 0.02 0.01 4 6 0.01 -0.03 0.00 0.00 0.01 -0.04 0.00 0.02 0.01 5 1 -0.07 0.25 -0.04 0.27 -0.26 0.08 -0.16 -0.07 0.00 6 1 -0.02 -0.20 0.03 -0.28 -0.31 0.09 0.16 -0.07 0.00 7 6 0.01 0.04 -0.06 0.07 0.12 0.01 -0.04 -0.02 -0.08 8 1 0.13 0.14 -0.06 -0.02 -0.03 -0.07 0.14 0.20 0.01 9 1 0.07 -0.05 -0.01 0.03 0.26 -0.18 0.08 -0.22 0.08 10 6 0.00 0.01 0.05 -0.01 0.00 0.04 0.06 -0.05 -0.01 11 1 -0.02 -0.01 0.00 -0.02 0.00 -0.02 -0.06 -0.08 -0.20 12 1 0.07 0.15 0.02 -0.02 0.01 0.03 0.05 0.23 0.05 13 6 -0.04 -0.07 0.07 -0.08 -0.09 0.04 0.01 -0.03 0.06 14 1 -0.22 -0.16 -0.20 -0.24 -0.18 -0.20 -0.16 -0.09 -0.16 15 1 0.15 0.21 -0.01 0.11 0.04 -0.06 0.15 0.23 0.00 16 6 -0.02 -0.01 -0.09 0.04 0.06 -0.02 -0.03 0.06 -0.06 17 1 0.06 -0.20 0.10 0.10 0.07 -0.07 -0.02 -0.07 0.09 18 1 0.16 0.21 0.03 0.18 0.04 -0.08 0.11 0.22 0.03 19 6 -0.01 0.00 0.09 -0.04 0.06 0.00 0.03 0.06 -0.06 20 1 0.08 0.19 -0.09 -0.08 0.11 -0.09 0.02 -0.07 0.08 21 1 0.19 -0.21 -0.02 -0.14 -0.01 -0.08 -0.11 0.22 0.03 22 6 -0.06 0.08 -0.07 0.07 -0.07 0.03 -0.01 -0.03 0.06 23 1 -0.26 0.19 0.24 0.18 -0.13 -0.15 0.16 -0.09 -0.16 24 1 0.16 -0.21 0.03 -0.08 -0.01 -0.06 -0.15 0.23 0.00 25 6 0.00 -0.01 -0.06 0.00 0.00 0.03 -0.05 -0.05 -0.01 26 1 0.06 -0.15 -0.02 0.03 -0.03 0.02 -0.05 0.23 0.05 27 1 -0.03 0.00 0.00 0.01 0.01 -0.02 0.06 -0.08 -0.20 28 6 0.02 -0.06 0.06 -0.06 0.11 0.02 0.04 -0.02 -0.08 29 1 0.12 -0.13 0.07 0.05 -0.06 -0.06 -0.14 0.20 0.01 30 1 0.07 0.00 0.04 -0.01 0.27 -0.17 -0.08 -0.22 0.08 25 26 27 A A A Frequencies -- 945.9074 951.1437 974.6537 Red. masses -- 2.2019 1.9279 2.4954 Frc consts -- 1.1608 1.0276 1.3967 IR Inten -- 0.3281 4.1729 1.5194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.01 -0.03 0.03 0.03 -0.01 -0.05 0.11 2 6 0.08 0.03 0.01 -0.03 -0.03 -0.03 -0.01 0.05 -0.11 3 6 -0.01 0.04 0.02 -0.03 0.05 -0.01 0.11 -0.11 0.03 4 6 0.01 0.04 0.02 -0.03 -0.05 0.01 0.11 0.11 -0.03 5 1 -0.16 0.08 -0.04 -0.07 0.00 0.01 0.23 -0.20 0.16 6 1 0.16 0.08 -0.04 -0.07 0.00 -0.01 0.23 0.20 -0.16 7 6 0.07 -0.04 -0.04 0.09 0.00 0.03 0.00 0.11 0.00 8 1 0.16 -0.08 -0.20 -0.03 -0.23 -0.14 -0.15 0.11 0.19 9 1 0.02 0.01 -0.02 0.04 0.20 -0.20 0.09 0.11 -0.13 10 6 -0.07 0.10 0.05 -0.06 0.09 0.04 0.01 0.01 0.08 11 1 0.16 0.22 0.28 0.16 0.23 0.25 -0.05 0.02 -0.06 12 1 0.11 -0.05 -0.10 0.01 -0.21 -0.08 -0.12 0.03 0.14 13 6 -0.06 -0.03 0.04 -0.07 -0.03 -0.02 -0.09 -0.02 -0.01 14 1 -0.13 -0.10 -0.11 -0.03 -0.05 -0.02 -0.04 -0.08 0.00 15 1 0.08 0.05 -0.03 -0.01 -0.16 -0.06 -0.15 0.05 0.07 16 6 0.02 -0.09 -0.08 0.07 -0.05 0.00 0.00 -0.06 0.01 17 1 0.13 -0.25 0.07 0.17 -0.01 -0.09 0.15 -0.07 -0.04 18 1 0.16 0.08 0.00 0.14 -0.11 -0.08 -0.29 -0.03 0.12 19 6 -0.02 -0.09 -0.08 0.07 0.05 0.00 0.00 0.06 -0.01 20 1 -0.13 -0.25 0.07 0.17 0.01 0.09 0.15 0.07 0.04 21 1 -0.16 0.08 0.00 0.14 0.11 0.08 -0.29 0.03 -0.12 22 6 0.06 -0.03 0.04 -0.07 0.03 0.02 -0.09 0.02 0.01 23 1 0.13 -0.10 -0.11 -0.03 0.05 0.02 -0.04 0.08 0.00 24 1 -0.08 0.05 -0.03 -0.01 0.16 0.06 -0.15 -0.05 -0.07 25 6 0.07 0.10 0.05 -0.06 -0.09 -0.04 0.01 -0.01 -0.08 26 1 -0.11 -0.05 -0.10 0.01 0.21 0.08 -0.12 -0.03 -0.14 27 1 -0.16 0.22 0.27 0.16 -0.23 -0.25 -0.05 -0.02 0.06 28 6 -0.07 -0.04 -0.04 0.09 0.00 -0.03 0.01 -0.11 0.00 29 1 -0.16 -0.08 -0.19 -0.03 0.23 0.14 -0.15 -0.11 -0.19 30 1 -0.02 0.01 -0.02 0.04 -0.21 0.20 0.09 -0.11 0.13 28 29 30 A A A Frequencies -- 1020.8843 1036.6429 1049.8879 Red. masses -- 1.6659 1.6516 1.9792 Frc consts -- 1.0229 1.0457 1.2854 IR Inten -- 10.6063 1.7919 2.1165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 -0.06 -0.06 0.01 -0.03 -0.03 -0.05 -0.03 2 6 0.09 0.04 -0.06 0.06 0.01 -0.03 -0.03 0.05 0.03 3 6 0.01 -0.03 0.03 0.02 -0.08 0.00 0.06 0.01 0.02 4 6 -0.01 -0.03 0.03 -0.02 -0.08 0.00 0.06 -0.01 -0.02 5 1 0.26 -0.28 0.05 -0.21 0.14 -0.09 -0.06 -0.26 -0.05 6 1 -0.26 -0.28 0.05 0.21 0.14 -0.09 -0.06 0.26 0.05 7 6 0.03 0.02 0.02 0.02 0.06 -0.04 -0.05 -0.08 0.02 8 1 0.09 -0.06 -0.15 0.06 0.10 -0.01 -0.06 0.00 0.09 9 1 -0.23 0.08 0.23 0.07 0.01 -0.05 -0.06 -0.10 0.10 10 6 -0.06 -0.03 -0.01 -0.01 0.00 0.08 0.05 0.03 -0.06 11 1 -0.08 -0.17 0.13 -0.10 -0.12 0.04 0.19 0.29 -0.14 12 1 0.09 -0.01 -0.09 0.02 0.09 0.06 -0.02 0.02 -0.01 13 6 0.07 0.00 0.03 -0.01 -0.04 -0.03 -0.06 0.04 0.06 14 1 0.05 -0.12 -0.06 0.11 -0.30 -0.08 -0.21 0.30 0.06 15 1 0.07 0.08 0.02 -0.12 0.09 0.09 0.09 0.02 -0.05 16 6 -0.03 0.04 -0.02 0.01 0.04 0.04 0.03 -0.07 -0.06 17 1 -0.23 -0.01 0.12 0.24 0.09 -0.14 0.11 -0.17 0.03 18 1 0.02 0.08 0.02 -0.32 -0.03 0.10 0.11 0.05 0.00 19 6 0.03 0.04 -0.02 -0.01 0.04 0.04 0.03 0.07 0.06 20 1 0.23 -0.01 0.12 -0.24 0.09 -0.14 0.11 0.17 -0.03 21 1 -0.02 0.08 0.02 0.32 -0.03 0.10 0.11 -0.05 0.00 22 6 -0.07 0.00 0.03 0.01 -0.04 -0.03 -0.06 -0.04 -0.06 23 1 -0.05 -0.12 -0.06 -0.11 -0.30 -0.08 -0.21 -0.30 -0.06 24 1 -0.07 0.08 0.02 0.12 0.09 0.09 0.09 -0.02 0.05 25 6 0.06 -0.03 -0.01 0.01 0.00 0.08 0.05 -0.03 0.06 26 1 -0.09 -0.01 -0.09 -0.02 0.09 0.06 -0.02 -0.02 0.01 27 1 0.08 -0.17 0.13 0.10 -0.12 0.04 0.19 -0.29 0.14 28 6 -0.03 0.02 0.02 -0.02 0.06 -0.04 -0.05 0.08 -0.02 29 1 -0.09 -0.06 -0.15 -0.06 0.10 -0.01 -0.06 0.00 -0.09 30 1 0.23 0.08 0.23 -0.07 0.01 -0.05 -0.06 0.10 -0.10 31 32 33 A A A Frequencies -- 1082.7107 1086.6160 1095.9918 Red. masses -- 1.5371 1.5096 1.4915 Frc consts -- 1.0617 1.0502 1.0556 IR Inten -- 5.0470 2.5873 0.1290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.08 0.05 -0.07 -0.01 0.05 -0.01 -0.03 2 6 0.00 -0.03 0.08 -0.05 -0.07 -0.01 0.05 0.01 0.03 3 6 -0.05 0.00 -0.06 -0.02 0.03 0.03 -0.02 0.02 -0.03 4 6 -0.05 0.00 0.06 0.02 0.03 0.03 -0.02 -0.02 0.03 5 1 0.01 -0.14 -0.07 -0.25 0.40 -0.09 0.00 0.36 -0.02 6 1 0.01 0.14 0.07 0.25 0.40 -0.09 0.00 -0.36 0.02 7 6 -0.03 -0.03 -0.03 0.04 0.01 0.03 -0.05 0.03 -0.04 8 1 0.13 0.08 -0.08 -0.01 -0.09 -0.05 -0.08 0.16 0.18 9 1 0.05 -0.11 0.00 0.09 0.10 -0.16 0.11 -0.12 -0.04 10 6 0.05 0.03 0.03 -0.04 0.00 -0.02 0.03 -0.01 0.05 11 1 -0.01 0.01 -0.06 -0.13 -0.23 0.12 0.07 0.14 -0.10 12 1 0.06 0.18 0.04 0.10 0.01 -0.10 -0.21 -0.12 0.17 13 6 -0.03 -0.02 -0.03 0.05 -0.03 0.00 -0.05 0.03 -0.05 14 1 0.02 -0.05 -0.01 0.02 -0.05 -0.03 0.04 0.10 0.09 15 1 -0.08 0.06 0.04 0.07 -0.05 -0.03 -0.10 -0.12 -0.02 16 6 0.03 0.01 0.04 -0.06 0.04 -0.01 0.04 -0.03 0.02 17 1 0.47 0.06 -0.24 -0.23 0.00 0.11 -0.09 0.05 0.00 18 1 -0.24 -0.06 0.07 0.08 0.06 -0.02 0.22 -0.13 -0.12 19 6 0.03 -0.01 -0.04 0.06 0.04 -0.01 0.04 0.03 -0.02 20 1 0.47 -0.06 0.24 0.23 0.00 0.11 -0.09 -0.05 0.00 21 1 -0.24 0.06 -0.07 -0.08 0.06 -0.02 0.22 0.13 0.12 22 6 -0.03 0.02 0.03 -0.05 -0.03 0.00 -0.05 -0.03 0.05 23 1 0.02 0.05 0.01 -0.02 -0.05 -0.03 0.04 -0.10 -0.09 24 1 -0.08 -0.06 -0.04 -0.07 -0.05 -0.03 -0.10 0.12 0.02 25 6 0.05 -0.03 -0.03 0.04 0.00 -0.02 0.03 0.01 -0.05 26 1 0.06 -0.18 -0.04 -0.10 0.01 -0.10 -0.21 0.12 -0.17 27 1 -0.01 -0.01 0.06 0.13 -0.23 0.12 0.07 -0.14 0.10 28 6 -0.03 0.03 0.03 -0.04 0.01 0.03 -0.05 -0.03 0.04 29 1 0.13 -0.08 0.08 0.01 -0.09 -0.05 -0.08 -0.16 -0.18 30 1 0.05 0.11 0.00 -0.09 0.10 -0.16 0.11 0.12 0.04 34 35 36 A A A Frequencies -- 1099.6833 1125.6432 1133.1275 Red. masses -- 1.2148 1.2016 1.2638 Frc consts -- 0.8656 0.8970 0.9561 IR Inten -- 10.1410 7.2005 3.7642 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.02 -0.05 0.01 0.03 -0.03 0.07 2 6 -0.03 -0.03 -0.01 -0.02 0.05 -0.01 0.03 0.03 -0.07 3 6 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.04 4 6 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 0.04 5 1 0.14 0.15 0.05 -0.12 0.00 -0.03 -0.19 0.39 0.00 6 1 -0.14 0.15 0.05 -0.12 0.00 0.03 -0.19 -0.39 0.00 7 6 -0.01 -0.03 0.05 0.02 -0.01 -0.03 0.01 0.02 0.02 8 1 0.09 -0.07 -0.13 0.09 -0.01 -0.12 0.03 -0.05 -0.08 9 1 -0.16 0.03 0.14 -0.17 0.01 0.19 -0.21 0.05 0.24 10 6 0.01 0.02 -0.04 -0.01 -0.03 0.00 -0.02 -0.02 0.00 11 1 -0.06 -0.10 0.02 0.15 0.24 -0.08 -0.03 -0.06 0.04 12 1 0.16 0.18 -0.09 -0.05 -0.09 0.01 -0.01 -0.01 0.01 13 6 0.01 -0.01 0.04 0.00 0.03 0.00 0.01 0.03 0.03 14 1 -0.10 0.14 0.02 0.13 -0.37 -0.13 -0.07 0.22 0.08 15 1 0.07 0.08 0.01 -0.10 0.29 0.13 0.04 -0.01 0.00 16 6 -0.01 0.00 -0.01 0.04 -0.03 0.02 0.00 -0.02 0.00 17 1 0.38 -0.06 -0.14 -0.10 0.03 0.03 0.25 -0.05 -0.09 18 1 -0.25 0.07 0.11 -0.04 -0.06 0.02 -0.20 0.02 0.08 19 6 0.01 0.00 -0.01 0.04 0.03 -0.02 0.00 0.02 0.00 20 1 -0.38 -0.06 -0.14 -0.10 -0.03 -0.03 0.25 0.05 0.09 21 1 0.25 0.07 0.11 -0.04 0.06 -0.02 -0.20 -0.02 -0.08 22 6 -0.01 -0.01 0.04 0.00 -0.03 0.00 0.01 -0.03 -0.03 23 1 0.10 0.14 0.02 0.13 0.37 0.13 -0.07 -0.22 -0.08 24 1 -0.07 0.08 0.01 -0.10 -0.29 -0.13 0.04 0.01 0.00 25 6 -0.01 0.02 -0.04 -0.01 0.03 0.00 -0.02 0.02 0.00 26 1 -0.16 0.18 -0.09 -0.05 0.09 -0.01 -0.01 0.01 -0.01 27 1 0.06 -0.10 0.02 0.15 -0.24 0.08 -0.03 0.06 -0.04 28 6 0.01 -0.03 0.05 0.02 0.01 0.03 0.01 -0.02 -0.02 29 1 -0.09 -0.07 -0.13 0.09 0.01 0.12 0.03 0.05 0.08 30 1 0.16 0.03 0.14 -0.17 0.00 -0.19 -0.21 -0.05 -0.24 37 38 39 A A A Frequencies -- 1140.3597 1153.0096 1161.9101 Red. masses -- 1.3170 1.3973 1.3674 Frc consts -- 1.0091 1.0945 1.0877 IR Inten -- 5.6129 0.3111 0.2248 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.01 0.01 0.02 -0.01 0.03 -0.07 -0.02 2 6 -0.06 -0.04 -0.01 -0.01 0.02 -0.01 0.03 0.07 0.02 3 6 -0.01 0.03 0.00 0.02 -0.05 0.03 -0.01 -0.02 -0.02 4 6 0.01 0.03 0.00 -0.02 -0.05 0.03 -0.01 0.02 0.02 5 1 -0.01 0.19 -0.01 0.05 0.10 0.02 -0.18 0.13 -0.09 6 1 0.01 0.19 -0.01 -0.05 0.10 0.02 -0.18 -0.13 0.09 7 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.01 -0.03 -0.02 8 1 0.14 0.00 -0.18 -0.26 -0.01 0.29 -0.25 0.00 0.29 9 1 -0.21 0.04 0.21 0.06 0.03 -0.10 0.18 -0.06 -0.19 10 6 0.01 -0.03 -0.01 -0.02 0.01 -0.07 -0.03 0.02 -0.03 11 1 0.08 0.12 -0.10 0.20 0.28 -0.03 0.13 0.18 0.03 12 1 -0.04 -0.05 0.02 -0.03 -0.15 -0.09 0.01 -0.07 -0.06 13 6 -0.02 0.05 0.00 0.04 0.00 0.06 0.05 -0.03 0.02 14 1 0.10 -0.27 -0.09 0.01 -0.26 -0.14 0.02 -0.15 -0.08 15 1 -0.13 0.35 0.15 0.12 0.11 0.01 0.12 -0.10 -0.05 16 6 0.03 -0.05 0.02 0.01 0.02 -0.03 -0.03 0.03 -0.01 17 1 -0.12 0.02 0.04 0.03 -0.02 0.01 0.04 -0.01 -0.01 18 1 0.05 -0.08 -0.02 -0.16 0.10 0.09 -0.27 0.06 0.10 19 6 -0.03 -0.05 0.02 -0.01 0.02 -0.03 -0.03 -0.03 0.01 20 1 0.11 0.02 0.04 -0.03 -0.02 0.01 0.04 0.01 0.01 21 1 -0.05 -0.08 -0.02 0.16 0.10 0.09 -0.27 -0.06 -0.10 22 6 0.02 0.05 0.00 -0.04 0.00 0.06 0.05 0.03 -0.02 23 1 -0.10 -0.27 -0.09 -0.01 -0.25 -0.14 0.02 0.15 0.08 24 1 0.13 0.35 0.15 -0.12 0.11 0.01 0.12 0.09 0.05 25 6 -0.01 -0.03 -0.01 0.02 0.01 -0.07 -0.03 -0.02 0.03 26 1 0.04 -0.05 0.02 0.03 -0.15 -0.09 0.01 0.07 0.06 27 1 -0.08 0.12 -0.10 -0.20 0.28 -0.03 0.13 -0.18 -0.03 28 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.01 0.03 0.02 29 1 -0.14 0.00 -0.18 0.26 -0.01 0.29 -0.25 0.00 -0.29 30 1 0.21 0.04 0.21 -0.06 0.03 -0.10 0.18 0.06 0.19 40 41 42 A A A Frequencies -- 1166.9666 1173.5067 1184.6336 Red. masses -- 1.3853 1.2984 1.8322 Frc consts -- 1.1115 1.0535 1.5149 IR Inten -- 1.1807 1.2915 1.3743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.04 -0.02 0.05 -0.01 0.06 0.03 0.04 2 6 0.00 0.05 0.04 -0.02 -0.05 0.01 -0.06 0.02 0.05 3 6 -0.01 0.03 -0.02 -0.01 -0.01 0.01 -0.02 0.06 -0.04 4 6 0.01 0.03 -0.02 -0.01 0.01 -0.01 0.02 0.06 -0.04 5 1 0.26 -0.05 0.13 0.23 -0.08 0.08 0.14 -0.04 0.07 6 1 -0.26 -0.05 0.13 0.23 0.08 -0.08 -0.14 -0.05 0.07 7 6 0.01 -0.07 0.01 -0.02 0.04 -0.01 0.01 -0.02 -0.04 8 1 -0.06 -0.06 0.08 0.12 0.06 -0.14 0.20 0.01 -0.23 9 1 0.17 -0.03 -0.20 -0.10 0.01 0.12 -0.01 -0.03 0.01 10 6 0.01 0.05 -0.02 0.00 -0.02 0.02 0.01 0.02 0.04 11 1 -0.08 -0.12 0.03 0.17 0.25 -0.05 0.17 0.25 -0.03 12 1 0.23 0.28 -0.12 -0.22 -0.32 0.11 -0.08 -0.17 0.05 13 6 -0.02 -0.02 -0.04 0.05 -0.02 0.02 0.07 -0.07 -0.02 14 1 0.06 -0.22 -0.09 0.00 0.04 0.02 0.08 -0.13 -0.04 15 1 -0.13 0.18 0.08 0.15 -0.20 -0.09 0.07 -0.20 -0.06 16 6 -0.01 -0.02 0.04 -0.03 0.04 -0.02 -0.09 0.02 0.03 17 1 -0.12 0.03 0.04 0.08 -0.01 -0.02 -0.08 -0.02 0.05 18 1 0.00 -0.11 -0.03 -0.11 0.10 0.06 -0.35 -0.02 0.09 19 6 0.01 -0.02 0.04 -0.03 -0.04 0.02 0.09 0.02 0.03 20 1 0.12 0.03 0.04 0.08 0.01 0.02 0.08 -0.02 0.05 21 1 0.00 -0.11 -0.03 -0.11 -0.10 -0.06 0.35 -0.02 0.09 22 6 0.02 -0.02 -0.04 0.05 0.02 -0.02 -0.07 -0.07 -0.03 23 1 -0.06 -0.22 -0.09 0.00 -0.03 -0.02 -0.08 -0.13 -0.04 24 1 0.13 0.18 0.08 0.15 0.20 0.09 -0.07 -0.21 -0.06 25 6 -0.01 0.05 -0.02 0.00 0.02 -0.02 -0.01 0.02 0.04 26 1 -0.23 0.29 -0.12 -0.22 0.32 -0.10 0.08 -0.17 0.05 27 1 0.08 -0.12 0.03 0.17 -0.25 0.05 -0.17 0.25 -0.03 28 6 -0.01 -0.07 0.01 -0.02 -0.04 0.01 -0.01 -0.03 -0.04 29 1 0.06 -0.06 0.08 0.12 -0.06 0.13 -0.20 0.01 -0.23 30 1 -0.17 -0.03 -0.20 -0.10 -0.01 -0.12 0.01 -0.03 0.02 43 44 45 A A A Frequencies -- 1192.1293 1198.8083 1218.1645 Red. masses -- 1.6456 2.0214 2.0035 Frc consts -- 1.3779 1.7116 1.7517 IR Inten -- 1.8255 0.3989 0.3567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.02 0.03 0.02 0.05 0.01 0.02 0.04 2 6 0.00 -0.08 0.02 -0.03 0.02 0.05 0.01 -0.02 -0.04 3 6 -0.04 0.01 -0.01 -0.02 0.07 -0.06 -0.01 -0.03 0.01 4 6 -0.04 -0.01 0.01 0.02 0.07 -0.06 -0.01 0.03 -0.01 5 1 0.30 0.10 0.10 -0.19 -0.31 -0.07 0.21 0.26 0.12 6 1 0.30 -0.10 -0.10 0.19 -0.31 -0.07 0.21 -0.26 -0.12 7 6 -0.01 0.03 0.05 0.07 0.01 -0.04 -0.05 -0.01 0.10 8 1 -0.23 -0.03 0.23 -0.09 -0.09 0.03 -0.10 -0.01 0.14 9 1 0.07 0.04 -0.08 0.16 0.02 -0.17 -0.21 0.05 0.25 10 6 -0.03 -0.03 -0.08 -0.09 -0.08 -0.02 0.07 0.10 -0.03 11 1 -0.01 -0.03 0.00 -0.11 -0.17 0.07 0.12 0.18 -0.04 12 1 -0.06 -0.15 -0.07 -0.05 -0.18 -0.06 0.12 0.21 -0.04 13 6 0.01 0.06 0.06 0.03 0.08 0.05 -0.02 -0.08 -0.04 14 1 0.00 -0.05 -0.03 -0.01 0.11 0.05 0.04 -0.23 -0.10 15 1 0.00 0.36 0.11 -0.01 0.23 0.10 0.00 -0.04 -0.04 16 6 0.03 -0.02 0.00 0.00 -0.05 0.01 -0.03 0.04 0.01 17 1 0.22 0.01 -0.11 0.11 -0.03 -0.04 -0.01 0.02 0.01 18 1 0.06 0.03 0.02 -0.25 -0.01 0.10 0.11 -0.04 -0.07 19 6 0.03 0.02 0.00 0.00 -0.05 0.01 -0.03 -0.04 -0.01 20 1 0.22 -0.01 0.10 -0.11 -0.03 -0.04 -0.01 -0.02 -0.01 21 1 0.06 -0.03 -0.02 0.25 -0.01 0.10 0.12 0.04 0.07 22 6 0.01 -0.06 -0.06 -0.03 0.08 0.05 -0.02 0.08 0.04 23 1 0.00 0.05 0.03 0.01 0.11 0.05 0.04 0.23 0.10 24 1 0.00 -0.36 -0.11 0.01 0.23 0.10 0.00 0.04 0.04 25 6 -0.03 0.03 0.08 0.08 -0.08 -0.02 0.07 -0.10 0.03 26 1 -0.06 0.16 0.07 0.05 -0.18 -0.06 0.12 -0.21 0.04 27 1 -0.01 0.02 0.00 0.11 -0.17 0.07 0.12 -0.18 0.04 28 6 -0.01 -0.03 -0.05 -0.07 0.01 -0.04 -0.05 0.01 -0.10 29 1 -0.23 0.03 -0.22 0.08 -0.09 0.03 -0.10 0.01 -0.14 30 1 0.08 -0.04 0.08 -0.16 0.02 -0.17 -0.21 -0.05 -0.25 46 47 48 A A A Frequencies -- 1241.1459 1246.7215 1251.6822 Red. masses -- 1.1280 1.6082 1.4437 Frc consts -- 1.0237 1.4727 1.3326 IR Inten -- 0.7450 4.7862 0.7091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.03 0.01 0.01 0.03 0.00 0.03 2 6 0.04 0.00 0.01 -0.03 0.01 0.01 0.03 0.00 -0.03 3 6 0.00 -0.01 0.01 0.01 -0.01 0.02 0.03 0.01 -0.01 4 6 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.03 -0.01 0.01 5 1 0.36 0.30 0.18 0.15 0.18 0.08 -0.20 -0.04 -0.07 6 1 -0.36 0.30 0.18 -0.15 0.18 0.08 -0.19 0.04 0.07 7 6 -0.02 0.01 -0.03 0.04 0.00 -0.05 -0.05 -0.01 0.03 8 1 0.13 0.06 -0.12 0.00 0.02 0.02 0.14 0.08 -0.08 9 1 0.18 -0.03 -0.23 -0.02 0.01 0.00 0.06 0.04 -0.16 10 6 -0.01 -0.03 0.00 -0.02 -0.07 0.04 0.02 0.05 -0.02 11 1 -0.05 -0.08 0.01 0.00 0.01 -0.03 -0.04 -0.06 0.03 12 1 -0.15 -0.23 0.05 0.15 0.26 -0.01 -0.19 -0.33 0.04 13 6 0.01 0.02 0.02 -0.04 0.07 0.02 0.03 -0.07 -0.01 14 1 -0.02 0.10 0.04 -0.01 -0.05 -0.03 -0.02 0.09 0.04 15 1 0.00 0.11 0.04 0.04 -0.38 -0.13 -0.04 0.34 0.13 16 6 0.00 0.00 0.00 0.08 -0.03 -0.04 -0.05 0.02 0.03 17 1 0.06 0.00 -0.03 -0.23 0.08 0.01 0.10 -0.12 0.09 18 1 0.07 0.03 0.00 -0.22 0.14 0.15 0.07 -0.16 -0.12 19 6 0.00 0.00 0.00 -0.08 -0.03 -0.04 -0.05 -0.02 -0.03 20 1 -0.06 0.00 -0.03 0.23 0.08 0.01 0.09 0.12 -0.09 21 1 -0.07 0.03 0.00 0.22 0.14 0.15 0.06 0.16 0.12 22 6 -0.01 0.02 0.02 0.04 0.07 0.02 0.03 0.07 0.01 23 1 0.02 0.10 0.04 0.01 -0.05 -0.03 -0.02 -0.09 -0.04 24 1 0.00 0.11 0.04 -0.04 -0.38 -0.13 -0.04 -0.34 -0.13 25 6 0.01 -0.03 0.00 0.02 -0.07 0.04 0.02 -0.05 0.02 26 1 0.15 -0.23 0.05 -0.15 0.27 -0.01 -0.19 0.33 -0.04 27 1 0.05 -0.08 0.01 0.00 0.01 -0.03 -0.04 0.06 -0.03 28 6 0.02 0.01 -0.03 -0.04 0.00 -0.05 -0.05 0.01 -0.03 29 1 -0.13 0.06 -0.12 0.00 0.02 0.02 0.14 -0.08 0.08 30 1 -0.18 -0.03 -0.23 0.02 0.01 0.00 0.06 -0.04 0.16 49 50 51 A A A Frequencies -- 1269.6443 1272.7043 1274.2523 Red. masses -- 1.2843 1.2128 1.3974 Frc consts -- 1.2198 1.1574 1.3368 IR Inten -- 0.0014 46.3024 6.1322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.03 0.00 2 6 -0.02 0.01 0.02 0.00 0.01 -0.01 -0.01 0.03 0.00 3 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.07 0.03 4 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.07 -0.03 5 1 0.07 -0.02 0.02 -0.09 -0.10 -0.05 -0.06 -0.06 -0.02 6 1 0.07 0.02 -0.02 0.08 -0.10 -0.05 -0.06 0.06 0.02 7 6 0.04 0.01 -0.04 -0.03 -0.02 0.04 0.03 0.00 -0.04 8 1 -0.15 -0.11 0.04 0.13 0.05 -0.08 -0.10 -0.05 0.06 9 1 -0.01 -0.09 0.15 0.02 0.06 -0.10 -0.04 -0.05 0.11 10 6 -0.03 -0.02 0.02 0.03 0.03 -0.02 -0.03 0.00 0.02 11 1 0.00 0.05 -0.07 0.00 -0.06 0.09 0.02 0.04 0.03 12 1 0.12 0.04 -0.07 -0.11 -0.05 0.06 0.01 -0.01 -0.01 13 6 0.01 0.01 -0.01 0.00 -0.02 0.00 0.03 -0.03 -0.03 14 1 0.01 0.06 0.03 -0.03 -0.02 -0.03 -0.01 0.11 0.04 15 1 -0.01 0.01 0.00 -0.01 0.03 0.02 -0.05 0.10 0.05 16 6 -0.03 0.06 0.00 0.01 -0.06 0.00 -0.06 0.00 0.02 17 1 0.23 -0.30 0.22 -0.19 0.32 -0.26 0.17 0.21 -0.30 18 1 0.06 -0.34 -0.27 0.03 0.36 0.26 0.43 0.24 0.04 19 6 -0.03 -0.06 0.00 -0.01 -0.06 0.00 -0.06 0.01 -0.02 20 1 0.23 0.30 -0.22 0.19 0.32 -0.26 0.17 -0.21 0.30 21 1 0.06 0.34 0.27 -0.02 0.36 0.26 0.43 -0.24 -0.04 22 6 0.01 -0.01 0.01 0.00 -0.02 0.00 0.03 0.03 0.03 23 1 0.01 -0.06 -0.03 0.03 -0.02 -0.03 -0.01 -0.11 -0.04 24 1 -0.01 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.10 -0.05 25 6 -0.03 0.02 -0.02 -0.03 0.03 -0.02 -0.03 0.00 -0.02 26 1 0.12 -0.05 0.07 0.11 -0.05 0.06 0.01 0.01 0.01 27 1 0.00 -0.05 0.07 0.00 -0.06 0.09 0.02 -0.04 -0.03 28 6 0.04 -0.01 0.04 0.03 -0.02 0.04 0.03 0.00 0.04 29 1 -0.15 0.11 -0.04 -0.13 0.05 -0.08 -0.10 0.05 -0.06 30 1 -0.01 0.09 -0.15 -0.02 0.06 -0.10 -0.04 0.05 -0.11 52 53 54 A A A Frequencies -- 1279.2549 1282.2887 1282.4545 Red. masses -- 1.2996 1.1279 1.2860 Frc consts -- 1.2531 1.0926 1.2462 IR Inten -- 2.2665 13.3779 39.7653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 2 6 0.00 -0.01 0.01 -0.01 0.02 0.01 0.02 -0.01 -0.01 3 6 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 4 6 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 5 1 0.09 0.09 0.05 0.06 0.06 0.03 -0.03 -0.03 -0.01 6 1 -0.09 0.09 0.05 0.06 -0.06 -0.03 0.03 -0.03 -0.01 7 6 0.03 0.04 -0.05 0.01 -0.05 0.00 -0.04 0.04 0.04 8 1 -0.25 -0.21 0.02 0.16 0.24 0.13 -0.08 -0.25 -0.24 9 1 0.06 -0.22 0.22 -0.16 0.26 -0.14 0.23 -0.26 0.07 10 6 -0.03 -0.02 0.01 -0.02 0.00 0.03 0.04 0.02 -0.05 11 1 0.11 0.10 0.10 -0.11 0.01 -0.24 0.04 -0.10 0.19 12 1 -0.01 0.15 0.03 0.19 -0.13 -0.15 -0.21 0.06 0.15 13 6 0.05 -0.01 -0.02 -0.03 0.01 0.00 -0.01 0.01 0.02 14 1 -0.09 0.05 -0.09 0.17 0.00 0.17 -0.09 -0.09 -0.12 15 1 -0.16 -0.03 0.10 0.19 0.07 -0.12 -0.05 -0.09 0.02 16 6 -0.06 -0.02 0.03 0.00 0.01 0.00 0.04 0.01 -0.02 17 1 0.09 0.14 -0.20 0.03 0.01 -0.02 -0.09 -0.09 0.14 18 1 0.23 0.15 0.04 0.03 0.01 -0.01 -0.20 -0.11 -0.02 19 6 0.06 -0.02 0.03 0.00 -0.01 0.00 -0.04 0.01 -0.02 20 1 -0.09 0.14 -0.20 0.03 -0.01 0.02 0.09 -0.09 0.14 21 1 -0.23 0.15 0.04 0.03 -0.02 0.01 0.20 -0.10 -0.02 22 6 -0.05 -0.01 -0.02 -0.02 -0.01 0.00 0.02 0.01 0.02 23 1 0.09 0.05 -0.09 0.17 -0.01 -0.18 0.08 -0.09 -0.12 24 1 0.16 -0.03 0.10 0.19 -0.07 0.12 0.04 -0.08 0.02 25 6 0.03 -0.02 0.01 -0.02 0.00 -0.04 -0.04 0.02 -0.05 26 1 0.01 0.15 0.03 0.20 0.13 0.16 0.20 0.06 0.14 27 1 -0.11 0.10 0.10 -0.11 -0.02 0.25 -0.03 -0.10 0.18 28 6 -0.03 0.04 -0.04 0.01 0.05 0.00 0.04 0.04 0.04 29 1 0.25 -0.21 0.02 0.16 -0.24 -0.14 0.07 -0.25 -0.23 30 1 -0.06 -0.22 0.22 -0.16 -0.27 0.14 -0.23 -0.25 0.07 55 56 57 A A A Frequencies -- 1286.0392 1287.6866 1292.4429 Red. masses -- 1.1373 1.1029 1.1452 Frc consts -- 1.1082 1.0775 1.1271 IR Inten -- 12.5486 18.0610 15.8902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 3 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 4 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 5 1 -0.02 -0.03 -0.01 0.01 0.00 0.01 0.11 0.08 0.05 6 1 -0.02 0.03 0.01 -0.01 0.00 0.01 0.11 -0.08 -0.05 7 6 0.01 -0.03 -0.01 -0.01 0.03 0.01 0.00 -0.02 0.01 8 1 0.14 0.25 0.16 -0.13 -0.21 -0.11 0.05 0.04 0.02 9 1 -0.17 0.27 -0.13 0.13 -0.21 0.12 -0.03 0.06 -0.04 10 6 -0.01 -0.04 -0.03 0.00 0.02 0.03 -0.01 0.01 0.03 11 1 0.13 0.00 0.27 -0.14 0.00 -0.28 -0.05 0.07 -0.20 12 1 -0.16 0.21 0.16 0.18 -0.19 -0.16 0.17 -0.12 -0.14 13 6 0.02 0.03 0.01 -0.04 -0.01 0.00 0.06 -0.01 0.00 14 1 -0.08 -0.03 -0.12 0.18 -0.02 0.18 -0.30 0.12 -0.24 15 1 -0.11 -0.12 0.04 0.21 0.10 -0.12 -0.35 -0.09 0.23 16 6 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 17 1 0.11 -0.07 0.02 -0.06 0.07 -0.04 -0.05 0.01 0.00 18 1 0.08 -0.06 -0.07 -0.02 0.08 0.06 -0.04 0.01 0.03 19 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 20 1 0.11 0.06 -0.02 0.06 0.07 -0.04 -0.05 -0.02 0.00 21 1 0.08 0.06 0.07 0.02 0.08 0.06 -0.03 -0.01 -0.03 22 6 0.02 -0.03 -0.01 0.04 -0.01 0.00 0.06 0.01 0.00 23 1 -0.08 0.03 0.12 -0.18 -0.02 0.18 -0.30 -0.12 0.25 24 1 -0.11 0.12 -0.04 -0.21 0.10 -0.12 -0.35 0.09 -0.23 25 6 -0.01 0.04 0.03 0.00 0.02 0.03 -0.01 -0.01 -0.03 26 1 -0.16 -0.21 -0.15 -0.18 -0.19 -0.16 0.17 0.12 0.14 27 1 0.13 0.00 -0.26 0.14 0.00 -0.28 -0.05 -0.07 0.20 28 6 0.01 0.03 0.01 0.01 0.03 0.01 0.00 0.02 -0.01 29 1 0.14 -0.26 -0.16 0.13 -0.21 -0.11 0.05 -0.04 -0.02 30 1 -0.17 -0.27 0.13 -0.14 -0.21 0.12 -0.03 -0.06 0.04 58 59 60 A A A Frequencies -- 1294.6954 1301.1153 1313.6665 Red. masses -- 1.1093 1.6890 1.6138 Frc consts -- 1.0955 1.6846 1.6408 IR Inten -- 24.4821 0.0252 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.09 0.11 0.07 0.01 0.08 0.00 2 6 0.00 -0.01 0.01 0.09 -0.11 -0.07 0.01 -0.08 0.00 3 6 -0.01 0.01 -0.01 -0.02 0.01 0.02 0.03 0.07 -0.03 4 6 0.01 0.01 -0.01 -0.02 -0.01 -0.02 0.03 -0.07 0.03 5 1 0.04 0.02 0.02 -0.37 -0.27 -0.16 -0.05 -0.10 -0.03 6 1 -0.04 0.02 0.02 -0.37 0.27 0.16 -0.05 0.10 0.03 7 6 0.02 0.00 -0.02 -0.03 0.04 0.01 0.02 0.02 -0.02 8 1 -0.03 0.01 0.04 -0.09 0.07 0.14 -0.10 0.07 0.19 9 1 -0.03 0.01 0.02 -0.06 0.00 0.07 -0.13 0.08 0.09 10 6 0.00 -0.02 -0.03 0.00 -0.01 0.02 -0.05 -0.03 0.02 11 1 0.12 -0.02 0.27 -0.06 0.07 -0.23 0.18 0.23 0.05 12 1 -0.18 0.20 0.15 0.13 -0.09 -0.10 0.06 0.21 -0.01 13 6 -0.04 -0.01 -0.01 0.00 0.05 0.02 0.02 -0.08 -0.05 14 1 0.29 -0.07 0.25 -0.01 -0.15 -0.12 0.02 0.26 0.18 15 1 0.31 0.14 -0.19 -0.03 -0.21 -0.02 -0.01 0.26 0.05 16 6 -0.02 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.02 17 1 0.04 0.01 -0.03 0.09 -0.02 -0.03 -0.19 0.04 0.04 18 1 0.03 0.01 -0.01 0.08 0.00 -0.03 -0.15 0.00 0.06 19 6 0.02 0.00 0.01 -0.02 0.01 0.00 0.00 0.01 -0.01 20 1 -0.04 0.01 -0.03 0.09 0.02 0.03 -0.19 -0.04 -0.04 21 1 -0.03 0.00 -0.01 0.08 0.00 0.02 -0.15 0.00 -0.06 22 6 0.04 -0.01 -0.01 0.00 -0.05 -0.02 0.02 0.08 0.05 23 1 -0.29 -0.07 0.26 -0.01 0.15 0.12 0.02 -0.26 -0.18 24 1 -0.31 0.14 -0.19 -0.03 0.21 0.02 -0.01 -0.26 -0.05 25 6 0.00 -0.02 -0.03 0.00 0.01 -0.02 -0.05 0.03 -0.02 26 1 0.18 0.20 0.15 0.13 0.09 0.10 0.06 -0.21 0.01 27 1 -0.12 -0.02 0.27 -0.06 -0.07 0.23 0.18 -0.23 -0.05 28 6 -0.02 0.00 -0.02 -0.03 -0.04 -0.01 0.02 -0.02 0.02 29 1 0.03 0.01 0.04 -0.09 -0.07 -0.14 -0.10 -0.07 -0.19 30 1 0.03 0.01 0.02 -0.06 0.00 -0.07 -0.13 -0.08 -0.09 61 62 63 A A A Frequencies -- 1322.0756 1334.1492 1336.3172 Red. masses -- 1.5789 1.4578 1.5148 Frc consts -- 1.6259 1.5288 1.5938 IR Inten -- 18.5685 9.5655 21.5774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.01 -0.01 0.02 0.01 -0.02 0.03 2 6 0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.03 3 6 -0.03 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 4 6 0.02 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 5 1 -0.03 -0.06 -0.01 0.08 0.07 0.05 0.00 0.07 0.01 6 1 0.03 -0.06 -0.01 -0.08 0.07 0.05 0.00 -0.07 -0.01 7 6 -0.03 0.00 0.04 0.04 -0.03 -0.08 -0.05 0.03 0.08 8 1 0.08 0.02 -0.07 -0.16 0.04 0.22 0.18 -0.05 -0.26 9 1 0.07 0.01 -0.10 -0.21 -0.01 0.22 0.26 -0.02 -0.27 10 6 0.02 -0.02 -0.01 0.05 0.09 0.00 -0.04 -0.09 0.00 11 1 -0.04 -0.03 -0.10 -0.22 -0.32 0.07 0.19 0.29 -0.09 12 1 0.04 -0.03 -0.02 -0.16 -0.27 0.05 0.15 0.23 -0.05 13 6 0.00 0.11 0.03 -0.02 0.01 0.02 0.02 0.02 -0.01 14 1 0.12 -0.38 -0.15 -0.01 -0.14 -0.09 0.05 0.02 0.05 15 1 0.07 -0.31 -0.12 0.01 -0.10 -0.02 0.02 0.01 -0.02 16 6 -0.08 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.00 0.01 17 1 0.26 -0.03 -0.12 0.00 0.00 -0.01 0.08 0.00 -0.04 18 1 0.21 0.01 -0.05 -0.02 0.01 0.01 0.10 0.00 -0.03 19 6 0.08 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.00 -0.01 20 1 -0.26 -0.03 -0.12 0.00 0.00 -0.01 0.08 0.00 0.04 21 1 -0.21 0.01 -0.05 0.02 0.01 0.01 0.10 0.00 0.03 22 6 0.00 0.10 0.03 0.02 0.01 0.02 0.02 -0.02 0.01 23 1 -0.12 -0.38 -0.15 0.01 -0.14 -0.09 0.05 -0.02 -0.05 24 1 -0.07 -0.31 -0.12 -0.01 -0.10 -0.02 0.02 -0.01 0.02 25 6 -0.02 -0.02 -0.01 -0.05 0.09 0.00 -0.04 0.09 0.00 26 1 -0.04 -0.03 -0.02 0.16 -0.27 0.05 0.15 -0.23 0.05 27 1 0.04 -0.02 -0.10 0.22 -0.32 0.07 0.19 -0.29 0.09 28 6 0.03 0.00 0.04 -0.04 -0.03 -0.08 -0.05 -0.03 -0.08 29 1 -0.08 0.02 -0.07 0.16 0.04 0.22 0.18 0.05 0.26 30 1 -0.07 0.01 -0.10 0.21 -0.01 0.22 0.26 0.02 0.27 64 65 66 A A A Frequencies -- 1345.3768 1389.1606 1889.8061 Red. masses -- 3.8976 4.8033 11.5489 Frc consts -- 4.1566 5.4612 24.3011 IR Inten -- 3.7696 12.1279 3.1433 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.20 0.01 -0.05 0.01 -0.04 -0.03 -0.07 0.01 2 6 -0.22 0.20 0.01 -0.05 -0.01 0.04 0.03 -0.07 0.01 3 6 0.07 -0.16 0.06 0.20 0.19 -0.11 0.66 0.12 -0.07 4 6 -0.07 -0.16 0.06 0.20 -0.19 0.11 -0.66 0.12 -0.07 5 1 -0.06 -0.05 -0.09 0.15 0.08 0.07 -0.05 0.04 0.03 6 1 0.07 -0.05 -0.09 0.15 -0.08 -0.07 0.05 0.04 0.03 7 6 0.05 -0.04 -0.02 0.02 -0.01 -0.02 0.00 0.01 0.00 8 1 0.14 -0.20 -0.36 -0.02 0.00 0.04 -0.01 0.01 0.02 9 1 0.09 -0.07 -0.02 -0.06 0.02 0.06 -0.01 0.00 0.01 10 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 11 1 -0.07 -0.16 0.08 -0.04 -0.06 0.01 0.00 0.00 0.00 12 1 -0.07 -0.05 0.04 -0.02 -0.03 0.01 0.00 0.00 0.00 13 6 -0.01 0.02 0.01 0.01 0.06 0.01 -0.01 0.00 0.00 14 1 0.00 -0.02 -0.01 0.18 -0.38 -0.07 0.00 -0.04 0.02 15 1 0.02 -0.03 -0.02 0.08 -0.18 -0.10 0.00 -0.01 -0.01 16 6 -0.01 0.03 -0.01 -0.23 -0.12 0.09 -0.11 -0.07 0.04 17 1 0.16 -0.03 -0.03 0.14 -0.04 -0.10 -0.04 -0.03 0.09 18 1 0.26 0.01 -0.09 0.13 -0.03 -0.01 -0.02 -0.03 -0.03 19 6 0.01 0.03 -0.01 -0.23 0.12 -0.09 0.11 -0.07 0.04 20 1 -0.16 -0.03 -0.03 0.14 0.04 0.10 0.04 -0.03 0.09 21 1 -0.26 0.01 -0.09 0.13 0.03 0.01 0.02 -0.03 -0.03 22 6 0.01 0.02 0.01 0.01 -0.06 -0.01 0.01 0.00 0.00 23 1 0.00 -0.02 -0.01 0.18 0.37 0.07 0.00 -0.04 0.02 24 1 -0.02 -0.03 -0.02 0.08 0.18 0.10 0.00 -0.01 -0.01 25 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 26 1 0.07 -0.05 0.04 -0.02 0.03 -0.01 0.00 0.00 0.00 27 1 0.07 -0.16 0.08 -0.04 0.06 -0.01 0.00 0.00 0.00 28 6 -0.05 -0.04 -0.02 0.02 0.01 0.02 0.00 0.01 0.00 29 1 -0.14 -0.19 -0.36 -0.02 0.00 -0.04 0.01 0.01 0.02 30 1 -0.09 -0.07 -0.02 -0.06 -0.02 -0.06 0.01 0.00 0.01 67 68 69 A A A Frequencies -- 2628.7470 2660.6926 2666.0214 Red. masses -- 1.0792 1.0788 1.0789 Frc consts -- 4.3938 4.4996 4.5181 IR Inten -- 18.2695 1.9767 9.2240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.01 -0.06 0.03 0.01 -0.08 0.00 0.00 0.00 6 1 -0.03 0.01 -0.06 0.03 -0.01 0.08 0.01 0.00 0.01 7 6 -0.04 -0.02 -0.03 0.04 0.00 0.03 0.00 0.00 0.00 8 1 0.15 -0.19 0.14 -0.22 0.24 -0.19 -0.01 0.02 -0.01 9 1 0.37 0.41 0.31 -0.25 -0.27 -0.20 -0.04 -0.04 -0.03 10 6 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 11 1 -0.05 0.04 0.02 0.18 -0.14 -0.09 -0.06 0.05 0.03 12 1 -0.05 0.02 -0.08 0.16 -0.05 0.25 -0.07 0.03 -0.11 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.04 14 1 0.00 0.00 0.00 0.05 0.03 -0.04 -0.23 -0.15 0.22 15 1 0.00 0.00 0.00 -0.06 0.02 -0.09 0.24 -0.07 0.34 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.05 17 1 0.00 0.00 0.00 0.02 0.04 0.03 -0.14 -0.31 -0.28 18 1 0.00 0.00 0.00 0.01 -0.03 0.05 -0.11 0.27 -0.37 19 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 20 1 0.00 0.00 0.00 0.02 -0.04 -0.03 0.07 -0.17 -0.15 21 1 0.00 0.00 0.00 0.01 0.03 -0.05 0.06 0.15 -0.20 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 23 1 0.00 0.00 0.00 0.05 -0.03 0.04 0.14 -0.09 0.13 24 1 0.00 0.00 0.00 -0.06 -0.02 0.09 -0.14 -0.04 0.20 25 6 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 26 1 0.05 0.02 -0.08 0.16 0.05 -0.25 0.07 0.02 -0.10 27 1 0.05 0.04 0.02 0.18 0.14 0.09 0.07 0.05 0.03 28 6 0.04 -0.02 -0.03 0.04 0.00 -0.03 0.00 0.00 0.00 29 1 -0.15 -0.19 0.14 -0.21 -0.24 0.19 -0.02 -0.02 0.02 30 1 -0.37 0.41 0.31 -0.25 0.27 0.20 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 2666.0415 2674.8432 2678.3263 Red. masses -- 1.0795 1.0838 1.0865 Frc consts -- 4.5206 4.5686 4.5922 IR Inten -- 11.7176 7.2049 27.8706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.03 0.00 0.00 -0.01 0.03 0.01 -0.07 6 1 0.01 0.00 0.03 0.00 0.00 -0.01 0.03 -0.01 0.07 7 6 0.01 0.00 0.01 -0.01 -0.01 0.00 0.02 0.00 0.02 8 1 -0.06 0.07 -0.05 -0.03 0.02 -0.02 -0.11 0.12 -0.10 9 1 -0.07 -0.08 -0.06 0.07 0.08 0.06 -0.17 -0.18 -0.14 10 6 0.00 0.00 0.00 -0.04 0.02 -0.02 0.04 -0.02 0.01 11 1 0.02 -0.02 -0.01 0.31 -0.24 -0.16 -0.25 0.19 0.13 12 1 0.01 0.00 0.01 0.24 -0.08 0.37 -0.19 0.06 -0.30 13 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.01 -0.02 14 1 -0.12 -0.08 0.11 0.03 0.02 -0.02 -0.09 -0.05 0.08 15 1 0.12 -0.03 0.17 -0.05 0.02 -0.08 0.10 -0.03 0.14 16 6 0.01 0.00 0.03 0.01 0.00 0.02 -0.01 0.00 -0.02 17 1 -0.08 -0.19 -0.17 -0.06 -0.15 -0.13 0.07 0.15 0.14 18 1 -0.06 0.16 -0.22 -0.05 0.12 -0.16 0.05 -0.11 0.15 19 6 0.02 0.00 -0.05 -0.01 0.00 0.02 -0.01 0.00 0.02 20 1 -0.14 0.32 0.29 0.06 -0.15 -0.13 0.07 -0.15 -0.14 21 1 -0.11 -0.28 0.38 0.05 0.12 -0.16 0.05 0.11 -0.15 22 6 0.00 -0.02 0.04 0.00 0.00 0.01 0.00 -0.01 0.02 23 1 -0.23 0.14 -0.21 -0.03 0.02 -0.02 -0.09 0.05 -0.08 24 1 0.23 0.07 -0.32 0.05 0.02 -0.08 0.10 0.03 -0.14 25 6 0.00 0.00 0.00 0.04 0.02 -0.02 0.04 0.02 -0.01 26 1 -0.03 -0.01 0.05 -0.24 -0.08 0.37 -0.19 -0.06 0.30 27 1 -0.01 -0.01 -0.01 -0.31 -0.24 -0.16 -0.25 -0.19 -0.13 28 6 0.01 0.00 -0.01 0.01 -0.01 0.00 0.02 0.00 -0.02 29 1 -0.06 -0.07 0.05 0.03 0.02 -0.02 -0.11 -0.12 0.10 30 1 -0.08 0.09 0.07 -0.07 0.08 0.06 -0.17 0.18 0.14 73 74 75 A A A Frequencies -- 2685.5418 2685.5799 2717.7291 Red. masses -- 1.0892 1.0894 1.0682 Frc consts -- 4.6281 4.6295 4.6487 IR Inten -- 102.6357 22.3926 20.5926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.02 0.02 0.00 -0.05 0.25 0.04 -0.64 6 1 -0.01 0.00 -0.02 0.02 0.00 0.05 0.26 -0.04 0.65 7 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 8 1 -0.02 0.02 -0.01 -0.04 0.04 -0.03 0.04 -0.05 0.04 9 1 0.03 0.03 0.02 -0.07 -0.08 -0.06 0.05 0.06 0.04 10 6 -0.02 0.01 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 11 1 0.16 -0.12 -0.08 -0.19 0.14 0.09 0.03 -0.02 -0.01 12 1 0.07 -0.02 0.12 -0.09 0.03 -0.15 0.00 0.00 0.00 13 6 0.00 0.02 -0.04 0.00 -0.02 0.04 0.00 0.00 0.00 14 1 -0.27 -0.17 0.25 0.25 0.16 -0.24 -0.01 -0.01 0.01 15 1 0.20 -0.06 0.28 -0.19 0.05 -0.26 0.00 0.00 0.00 16 6 -0.01 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 0.00 17 1 0.09 0.21 0.19 -0.08 -0.18 -0.16 0.00 0.00 0.00 18 1 0.06 -0.14 0.19 -0.05 0.12 -0.16 0.00 0.00 0.00 19 6 0.01 0.00 -0.03 0.01 0.00 -0.03 0.00 0.00 0.00 20 1 -0.09 0.20 0.19 -0.08 0.19 0.17 0.00 0.00 0.00 21 1 -0.06 -0.14 0.19 -0.05 -0.13 0.17 0.00 0.00 0.00 22 6 0.00 0.02 -0.04 0.00 0.02 -0.04 0.00 0.00 0.00 23 1 0.26 -0.17 0.25 0.26 -0.17 0.25 -0.01 0.01 -0.01 24 1 -0.20 -0.06 0.27 -0.19 -0.05 0.26 0.00 0.00 0.00 25 6 0.02 0.01 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 26 1 -0.07 -0.02 0.11 -0.10 -0.03 0.16 0.00 0.00 0.00 27 1 -0.16 -0.12 -0.08 -0.20 -0.15 -0.10 0.03 0.02 0.01 28 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 29 1 0.02 0.02 -0.02 -0.03 -0.04 0.03 0.05 0.05 -0.04 30 1 -0.03 0.03 0.02 -0.08 0.08 0.06 0.05 -0.06 -0.04 76 77 78 A A A Frequencies -- 2722.5495 2727.9441 2738.0033 Red. masses -- 1.0608 1.0614 1.0480 Frc consts -- 4.6329 4.6537 4.6287 IR Inten -- 29.3262 80.6084 1.3090 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.01 0.01 -0.03 0.00 0.00 0.00 2 6 -0.01 0.00 -0.04 -0.01 0.01 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.19 -0.03 0.46 -0.18 -0.03 0.46 0.00 0.00 0.01 6 1 0.18 -0.03 0.45 0.18 -0.03 0.45 0.00 0.00 -0.01 7 6 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.00 0.04 0.00 8 1 -0.26 0.26 -0.23 0.28 -0.28 0.25 0.32 -0.32 0.29 9 1 0.15 0.14 0.12 -0.10 -0.08 -0.08 -0.28 -0.26 -0.22 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 1 -0.05 0.04 0.02 0.06 -0.05 -0.03 0.07 -0.05 -0.03 12 1 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.02 0.01 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.03 -0.02 0.03 -0.01 -0.01 0.01 15 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 18 1 0.00 0.00 0.01 0.01 -0.02 0.03 0.01 -0.02 0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.01 0.02 0.02 21 1 0.00 0.00 0.01 -0.01 -0.02 0.03 0.01 0.02 -0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.03 -0.02 0.03 -0.01 0.01 -0.01 24 1 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.00 0.02 25 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 26 1 0.01 0.00 -0.02 0.00 0.00 0.01 -0.02 -0.01 0.02 27 1 0.05 0.04 0.02 -0.06 -0.05 -0.03 0.07 0.05 0.03 28 6 -0.01 -0.03 0.01 0.01 0.03 -0.01 0.00 -0.04 0.00 29 1 0.26 0.26 -0.23 -0.28 -0.28 0.25 0.32 0.32 -0.29 30 1 -0.15 0.14 0.12 0.10 -0.08 -0.08 -0.28 0.26 0.22 79 80 81 A A A Frequencies -- 2741.1690 2741.6269 2742.5238 Red. masses -- 1.0454 1.0459 1.0471 Frc consts -- 4.6282 4.6321 4.6402 IR Inten -- 26.2330 29.3766 12.2737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.04 0.04 -0.03 -0.02 0.03 -0.02 0.03 -0.03 0.03 9 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 10 6 -0.01 0.01 0.03 -0.01 0.01 0.03 0.00 0.00 -0.01 11 1 0.35 -0.26 -0.14 0.34 -0.25 -0.14 -0.04 0.03 0.02 12 1 -0.24 0.09 -0.33 -0.23 0.09 -0.32 0.04 -0.01 0.05 13 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 14 1 0.18 0.12 -0.19 0.16 0.11 -0.17 0.07 0.04 -0.07 15 1 0.11 -0.04 0.17 0.10 -0.04 0.16 0.03 -0.01 0.06 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 17 1 0.01 0.01 0.01 -0.03 -0.06 -0.06 0.16 0.32 0.33 18 1 0.00 0.00 -0.01 0.03 -0.05 0.08 -0.12 0.25 -0.40 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 20 1 0.01 -0.01 -0.01 0.03 -0.06 -0.06 0.15 -0.32 -0.33 21 1 0.00 -0.01 0.01 -0.03 -0.05 0.08 -0.12 -0.25 0.40 22 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 23 1 0.17 -0.12 0.18 -0.17 0.11 -0.17 0.06 -0.04 0.07 24 1 0.10 0.04 -0.17 -0.10 -0.04 0.17 0.03 0.01 -0.05 25 6 -0.01 -0.01 -0.03 0.01 0.01 0.03 0.00 0.00 0.01 26 1 -0.23 -0.09 0.32 0.24 0.09 -0.33 0.04 0.01 -0.05 27 1 0.34 0.25 0.14 -0.35 -0.26 -0.14 -0.04 -0.03 -0.02 28 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 29 1 -0.03 -0.04 0.03 0.02 0.03 -0.02 0.03 0.03 -0.03 30 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 0.02 82 83 84 A A A Frequencies -- 2743.9683 2746.1564 2746.4478 Red. masses -- 1.0467 1.0539 1.0542 Frc consts -- 4.6435 4.6825 4.6851 IR Inten -- 56.6503 30.5692 22.1649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.00 0.04 0.01 0.00 -0.02 -0.01 0.00 0.02 6 1 0.02 0.00 0.04 0.01 0.00 0.02 0.01 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.02 0.02 0.03 -0.03 0.03 0.03 -0.03 0.03 9 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 11 1 0.03 -0.02 -0.01 -0.15 0.11 0.06 -0.16 0.11 0.06 12 1 -0.01 0.00 -0.01 0.15 -0.05 0.22 0.16 -0.05 0.22 13 6 -0.01 -0.01 0.00 -0.04 -0.01 -0.01 -0.03 -0.01 -0.01 14 1 0.11 0.07 -0.11 0.25 0.17 -0.27 0.23 0.16 -0.25 15 1 0.06 -0.02 0.10 0.24 -0.09 0.38 0.23 -0.08 0.36 16 6 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 17 1 0.15 0.31 0.32 -0.03 -0.05 -0.06 -0.03 -0.06 -0.06 18 1 -0.12 0.25 -0.39 0.03 -0.07 0.11 0.04 -0.07 0.11 19 6 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 20 1 -0.15 0.31 0.33 -0.03 0.05 0.05 0.03 -0.06 -0.06 21 1 0.12 0.25 -0.39 0.03 0.07 -0.10 -0.04 -0.08 0.12 22 6 0.01 -0.01 0.00 -0.04 0.01 0.01 0.04 -0.01 -0.01 23 1 -0.11 0.07 -0.11 0.24 -0.17 0.26 -0.24 0.17 -0.27 24 1 -0.06 -0.02 0.10 0.23 0.08 -0.37 -0.24 -0.09 0.37 25 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 26 1 0.01 0.00 -0.01 0.15 0.05 -0.21 -0.16 -0.06 0.23 27 1 -0.03 -0.02 -0.01 -0.15 -0.11 -0.06 0.16 0.12 0.06 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 -0.02 0.02 0.03 0.03 -0.03 -0.03 -0.03 0.03 30 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 1038.017932513.087342976.22205 X 1.00000 0.00000 0.00000 Y 0.00000 0.99998 -0.00577 Z 0.00000 0.00577 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08344 0.03447 0.02910 Rotational constants (GHZ): 1.73864 0.71814 0.60639 Zero-point vibrational energy 671134.4 (Joules/Mol) 160.40496 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.12 109.65 135.12 279.17 309.64 (Kelvin) 343.62 357.98 543.09 563.75 636.85 638.21 699.56 708.51 791.97 878.41 1010.53 1095.09 1152.17 1169.97 1240.60 1262.07 1333.31 1333.49 1338.34 1360.95 1368.48 1402.31 1468.82 1491.50 1510.55 1557.78 1563.40 1576.89 1582.20 1619.55 1630.32 1640.72 1658.92 1671.73 1679.00 1688.41 1704.42 1715.21 1724.82 1752.66 1785.73 1793.75 1800.89 1826.73 1831.14 1833.36 1840.56 1844.93 1845.16 1850.32 1852.69 1859.53 1862.78 1872.01 1890.07 1902.17 1919.54 1922.66 1935.69 1998.69 2719.01 3782.18 3828.14 3835.81 3835.83 3848.50 3853.51 3863.89 3863.95 3910.20 3917.14 3924.90 3939.37 3943.93 3944.58 3945.88 3947.95 3951.10 3951.52 Zero-point correction= 0.255622 (Hartree/Particle) Thermal correction to Energy= 0.266320 Thermal correction to Enthalpy= 0.267264 Thermal correction to Gibbs Free Energy= 0.218999 Sum of electronic and zero-point Energies= 0.266456 Sum of electronic and thermal Energies= 0.277154 Sum of electronic and thermal Enthalpies= 0.278098 Sum of electronic and thermal Free Energies= 0.229834 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.118 43.830 101.582 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.430 Vibrational 165.341 37.869 29.993 Vibration 1 0.595 1.980 5.108 Vibration 2 0.599 1.965 3.986 Vibration 3 0.603 1.954 3.577 Vibration 4 0.635 1.848 2.189 Vibration 5 0.645 1.818 1.999 Vibration 6 0.657 1.781 1.812 Vibration 7 0.662 1.765 1.739 Vibration 8 0.748 1.518 1.049 Vibration 9 0.759 1.488 0.993 Vibration 10 0.802 1.377 0.818 Vibration 11 0.803 1.375 0.815 Vibration 12 0.842 1.281 0.693 Vibration 13 0.848 1.267 0.677 Vibration 14 0.906 1.139 0.543 Vibration 15 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.185188-100 -100.732388 -231.944894 Total V=0 0.700043D+17 16.845124 38.787333 Vib (Bot) 0.228788-114 -114.640567 -263.969660 Vib (Bot) 1 0.479085D+01 0.680413 1.566709 Vib (Bot) 2 0.270382D+01 0.431978 0.994666 Vib (Bot) 3 0.218774D+01 0.339996 0.782870 Vib (Bot) 4 0.102995D+01 0.012816 0.029509 Vib (Bot) 5 0.920931D+00 -0.035773 -0.082370 Vib (Bot) 6 0.821444D+00 -0.085422 -0.196691 Vib (Bot) 7 0.784872D+00 -0.105201 -0.242235 Vib (Bot) 8 0.479846D+00 -0.318898 -0.734290 Vib (Bot) 9 0.457590D+00 -0.339524 -0.781782 Vib (Bot) 10 0.389733D+00 -0.409233 -0.942293 Vib (Bot) 11 0.388607D+00 -0.410489 -0.945187 Vib (Bot) 12 0.342131D+00 -0.465808 -1.072562 Vib (Bot) 13 0.335988D+00 -0.473676 -1.090680 Vib (Bot) 14 0.284977D+00 -0.545190 -1.255345 Vib (Bot) 15 0.241924D+00 -0.616321 -1.419132 Vib (V=0) 0.864859D+03 2.936945 6.762566 Vib (V=0) 1 0.531687D+01 0.725656 1.670886 Vib (V=0) 2 0.324966D+01 0.511838 1.178551 Vib (V=0) 3 0.274415D+01 0.438408 1.009472 Vib (V=0) 4 0.164490D+01 0.216139 0.497679 Vib (V=0) 5 0.154791D+01 0.189745 0.436905 Vib (V=0) 6 0.146165D+01 0.164843 0.379566 Vib (V=0) 7 0.143060D+01 0.155519 0.358097 Vib (V=0) 8 0.119300D+01 0.076641 0.176473 Vib (V=0) 9 0.117778D+01 0.071065 0.163633 Vib (V=0) 10 0.113395D+01 0.054594 0.125707 Vib (V=0) 11 0.113326D+01 0.054329 0.125096 Vib (V=0) 12 0.110585D+01 0.043696 0.100614 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107551D+01 0.031615 0.072795 Vib (V=0) 15 0.105545D+01 0.023439 0.053969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.997437D+06 5.998885 13.812944 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000883 -0.000002133 0.000024601 2 6 0.000004213 0.000002070 -0.000015529 3 6 0.000001141 -0.000004594 0.000008349 4 6 -0.000004767 0.000011209 -0.000008063 5 1 0.000001972 0.000000361 -0.000007523 6 1 -0.000000627 -0.000000212 0.000004014 7 6 0.000003882 -0.000005966 0.000005575 8 1 -0.000001318 -0.000002131 0.000000179 9 1 -0.000002126 0.000002965 -0.000001500 10 6 -0.000003747 -0.000000207 0.000004311 11 1 0.000002276 0.000000658 0.000000067 12 1 -0.000000710 -0.000001009 0.000000155 13 6 -0.000005552 0.000002224 0.000002033 14 1 -0.000000220 -0.000001536 -0.000003146 15 1 -0.000000725 -0.000000061 -0.000000250 16 6 0.000004021 0.000003723 -0.000008229 17 1 0.000002888 0.000000685 0.000002750 18 1 -0.000000356 -0.000002646 0.000001127 19 6 -0.000000808 -0.000005307 0.000017903 20 1 0.000003698 0.000000990 -0.000007509 21 1 0.000003574 -0.000004104 -0.000006209 22 6 -0.000002155 -0.000002776 -0.000004144 23 1 -0.000001640 0.000000797 0.000002562 24 1 -0.000002101 0.000001065 0.000001352 25 6 -0.000001489 0.000002857 -0.000005593 26 1 -0.000000217 0.000001126 0.000000063 27 1 0.000000217 0.000000390 -0.000000601 28 6 -0.000006322 -0.000001314 0.000000692 29 1 0.000002213 -0.000001293 -0.000002358 30 1 0.000005672 0.000004168 -0.000005078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024601 RMS 0.000005037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008655 RMS 0.000002000 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00054 0.00069 0.00249 0.00271 0.00570 Eigenvalues --- 0.00667 0.00814 0.01609 0.01729 0.02289 Eigenvalues --- 0.02325 0.02579 0.02744 0.03042 0.03056 Eigenvalues --- 0.03071 0.03103 0.03111 0.03128 0.03417 Eigenvalues --- 0.03431 0.03714 0.03842 0.03874 0.04189 Eigenvalues --- 0.04368 0.04444 0.05201 0.05225 0.05575 Eigenvalues --- 0.05967 0.06164 0.06577 0.06589 0.06707 Eigenvalues --- 0.06761 0.07084 0.07109 0.07160 0.07185 Eigenvalues --- 0.07417 0.07490 0.07994 0.09304 0.09482 Eigenvalues --- 0.09797 0.10048 0.12171 0.14119 0.15524 Eigenvalues --- 0.15918 0.16394 0.17996 0.21184 0.23686 Eigenvalues --- 0.24321 0.24591 0.24651 0.25039 0.25279 Eigenvalues --- 0.25387 0.25398 0.25442 0.25450 0.25461 Eigenvalues --- 0.25474 0.25911 0.26127 0.26150 0.26679 Eigenvalues --- 0.27393 0.27464 0.29882 0.31522 0.31528 Eigenvalues --- 0.34161 0.34915 0.35213 0.35319 0.38277 Eigenvalues --- 0.39411 0.44736 0.45426 0.61953 Angle between quadratic step and forces= 78.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062905 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99044 0.00000 0.00000 -0.00002 -0.00002 2.99042 R2 2.90436 0.00000 0.00000 0.00002 0.00002 2.90438 R3 2.08458 0.00001 0.00000 0.00004 0.00004 2.08462 R4 2.88291 -0.00001 0.00000 -0.00003 -0.00003 2.88288 R5 2.90438 0.00000 0.00000 0.00000 0.00000 2.90438 R6 2.08464 0.00000 0.00000 -0.00001 -0.00001 2.08462 R7 2.88286 0.00001 0.00000 0.00001 0.00001 2.88288 R8 2.53891 0.00000 0.00000 -0.00001 -0.00001 2.53890 R9 2.78184 0.00000 0.00000 0.00000 0.00000 2.78184 R10 2.78184 0.00000 0.00000 0.00000 0.00000 2.78184 R11 2.08856 0.00000 0.00000 0.00000 0.00000 2.08857 R12 2.09958 0.00000 0.00000 -0.00002 -0.00002 2.09957 R13 2.91631 0.00000 0.00000 0.00003 0.00003 2.91635 R14 2.08814 0.00000 0.00000 -0.00001 -0.00001 2.08813 R15 2.09347 0.00000 0.00000 -0.00001 -0.00001 2.09346 R16 2.90916 0.00000 0.00000 0.00001 0.00001 2.90917 R17 2.08673 0.00000 0.00000 -0.00001 -0.00001 2.08671 R18 2.09075 0.00000 0.00000 0.00000 0.00000 2.09076 R19 2.92134 0.00001 0.00000 0.00000 0.00000 2.92134 R20 2.09398 0.00000 0.00000 -0.00002 -0.00002 2.09396 R21 2.09506 0.00000 0.00000 0.00001 0.00001 2.09506 R22 2.09392 0.00001 0.00000 0.00005 0.00005 2.09396 R23 2.09511 -0.00001 0.00000 -0.00004 -0.00004 2.09506 R24 2.92135 -0.00001 0.00000 -0.00001 -0.00001 2.92134 R25 2.08670 0.00000 0.00000 0.00001 0.00001 2.08671 R26 2.09077 0.00000 0.00000 -0.00001 -0.00001 2.09076 R27 2.90919 -0.00001 0.00000 -0.00002 -0.00002 2.90917 R28 2.09346 0.00000 0.00000 0.00001 0.00001 2.09346 R29 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 R30 2.91636 0.00000 0.00000 -0.00002 -0.00002 2.91635 R31 2.08855 0.00000 0.00000 0.00002 0.00002 2.08857 R32 2.09960 -0.00001 0.00000 -0.00004 -0.00004 2.09957 A1 1.49298 0.00000 0.00000 0.00001 0.00001 1.49299 A2 1.94943 0.00000 0.00000 -0.00004 -0.00004 1.94938 A3 2.11035 0.00000 0.00000 0.00004 0.00004 2.11039 A4 1.98645 0.00000 0.00000 -0.00006 -0.00006 1.98638 A5 1.95739 0.00000 0.00000 0.00005 0.00005 1.95744 A6 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A7 1.49299 0.00000 0.00000 0.00000 0.00000 1.49299 A8 1.94935 0.00000 0.00000 0.00004 0.00004 1.94938 A9 2.11038 0.00000 0.00000 0.00000 0.00000 2.11039 A10 1.98638 0.00000 0.00000 0.00001 0.00001 1.98638 A11 1.95746 0.00000 0.00000 -0.00002 -0.00002 1.95744 A12 1.93141 0.00000 0.00000 -0.00002 -0.00002 1.93138 A13 1.64859 0.00000 0.00000 0.00001 0.00001 1.64861 A14 2.15232 0.00000 0.00000 -0.00005 -0.00005 2.15227 A15 2.46553 0.00000 0.00000 0.00007 0.00007 2.46560 A16 1.64863 0.00000 0.00000 -0.00002 -0.00002 1.64861 A17 2.15232 -0.00001 0.00000 -0.00005 -0.00005 2.15227 A18 2.46553 0.00001 0.00000 0.00007 0.00007 2.46560 A19 1.91410 0.00000 0.00000 0.00001 0.00001 1.91411 A20 1.92007 0.00000 0.00000 -0.00001 -0.00001 1.92006 A21 1.95438 0.00000 0.00000 0.00001 0.00001 1.95440 A22 1.84980 0.00000 0.00000 -0.00002 -0.00002 1.84978 A23 1.91587 0.00000 0.00000 0.00001 0.00001 1.91588 A24 1.90671 0.00000 0.00000 -0.00001 -0.00001 1.90670 A25 1.90958 0.00000 0.00000 -0.00001 -0.00001 1.90957 A26 1.90324 0.00000 0.00000 -0.00002 -0.00002 1.90322 A27 1.97750 0.00000 0.00000 0.00006 0.00006 1.97757 A28 1.85556 0.00000 0.00000 -0.00002 -0.00002 1.85554 A29 1.91347 0.00000 0.00000 0.00000 0.00000 1.91347 A30 1.90046 0.00000 0.00000 -0.00001 -0.00001 1.90045 A31 1.91787 0.00000 0.00000 0.00003 0.00003 1.91789 A32 1.90959 0.00000 0.00000 0.00001 0.00001 1.90960 A33 1.95011 0.00000 0.00000 -0.00006 -0.00006 1.95005 A34 1.85804 0.00000 0.00000 -0.00002 -0.00002 1.85802 A35 1.91572 0.00000 0.00000 0.00003 0.00003 1.91574 A36 1.91022 0.00000 0.00000 0.00001 0.00001 1.91023 A37 1.88962 0.00000 0.00000 -0.00004 -0.00004 1.88958 A38 1.94211 0.00000 0.00000 0.00004 0.00004 1.94215 A39 1.92896 0.00000 0.00000 -0.00003 -0.00003 1.92893 A40 1.92526 0.00000 0.00000 0.00006 0.00006 1.92532 A41 1.92791 0.00000 0.00000 -0.00004 -0.00004 1.92787 A42 1.85035 0.00000 0.00000 0.00001 0.00001 1.85036 A43 1.94222 0.00000 0.00000 -0.00007 -0.00007 1.94215 A44 1.92888 0.00000 0.00000 0.00005 0.00005 1.92893 A45 1.88955 0.00000 0.00000 0.00004 0.00004 1.88958 A46 1.85036 0.00000 0.00000 0.00000 0.00000 1.85036 A47 1.92537 0.00000 0.00000 -0.00005 -0.00005 1.92532 A48 1.92785 0.00000 0.00000 0.00002 0.00002 1.92787 A49 1.91577 0.00000 0.00000 -0.00002 -0.00002 1.91574 A50 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A51 1.95003 0.00000 0.00000 0.00003 0.00003 1.95005 A52 1.85800 0.00000 0.00000 0.00002 0.00002 1.85802 A53 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A54 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A55 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A56 1.91347 0.00000 0.00000 0.00000 0.00000 1.91347 A57 1.97759 0.00000 0.00000 -0.00002 -0.00002 1.97757 A58 1.85553 0.00000 0.00000 0.00001 0.00001 1.85554 A59 1.90321 0.00000 0.00000 0.00001 0.00001 1.90322 A60 1.90957 0.00000 0.00000 0.00001 0.00001 1.90957 A61 1.95444 0.00000 0.00000 -0.00004 -0.00004 1.95440 A62 1.91411 0.00000 0.00000 0.00000 0.00000 1.91411 A63 1.92005 0.00000 0.00000 0.00001 0.00002 1.92006 A64 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A65 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A66 1.84975 0.00000 0.00000 0.00003 0.00003 1.84978 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 1.98759 0.00000 0.00000 -0.00003 -0.00003 1.98755 D3 -1.97594 0.00000 0.00000 -0.00002 -0.00002 -1.97596 D4 -1.98758 0.00000 0.00000 0.00003 0.00003 -1.98755 D5 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D6 2.31962 0.00000 0.00000 0.00005 0.00005 2.31967 D7 1.97593 0.00000 0.00000 0.00003 0.00003 1.97596 D8 -2.31971 0.00000 0.00000 0.00004 0.00004 -2.31967 D9 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 2.98380 0.00000 0.00000 0.00005 0.00005 2.98385 D12 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 D13 -1.34865 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0.00001 0.87582 D69 -1.15828 0.00000 0.00000 0.00001 0.00001 -1.15827 D70 3.00669 0.00000 0.00000 0.00002 0.00002 3.00672 D71 -1.14760 0.00000 0.00000 0.00005 0.00005 -1.14756 D72 3.10150 0.00000 0.00000 0.00004 0.00004 3.10154 D73 0.98328 0.00000 0.00000 0.00006 0.00006 0.98335 D74 0.62050 0.00000 0.00000 0.00087 0.00087 0.62138 D75 2.74941 0.00000 0.00000 0.00094 0.00094 2.75035 D76 -1.49384 0.00000 0.00000 0.00096 0.00096 -1.49288 D77 2.75262 0.00000 0.00000 0.00089 0.00089 2.75351 D78 -1.40165 0.00000 0.00000 0.00095 0.00095 -1.40070 D79 0.63828 0.00000 0.00000 0.00097 0.00097 0.63926 D80 -1.49735 0.00000 0.00000 0.00089 0.00089 -1.49646 D81 0.63156 0.00000 0.00000 0.00095 0.00095 0.63251 D82 2.67150 0.00000 0.00000 0.00097 0.00097 2.67247 D83 -2.75395 0.00000 0.00000 0.00044 0.00044 -2.75351 D84 1.49604 0.00000 0.00000 0.00042 0.00042 1.49646 D85 -0.62178 0.00000 0.00000 0.00040 0.00040 -0.62137 D86 1.40017 0.00000 0.00000 0.00053 0.00053 1.40070 D87 -0.63302 0.00000 0.00000 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Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003077 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-1.912545D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C12H18|SJP115|22-Mar-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,0.7267254152,-0.8864465308,-0.8392566342|C,-0. 844375444,-0.7065876583,-0.8985544219|C,-0.5644596416,0.7789412121,-0. 6210429571|C,0.7694102723,0.6262148498,-0.570638736|H,1.1412153336,-1. 1766377426,-1.8194835804|H,-1.2394741209,-0.9040744152,-1.9094043386|C ,-1.7453077994,-1.3302946465,0.1628586115|H,-2.4715910371,-2.010248781 5,-0.3184793433|H,-1.1425809183,-1.962687155,0.8493248189|C,-2.4962368 018,-0.2609416645,0.9839536364|H,-3.4079112486,-0.7068024739,1.4210774 499|H,-1.8622876717,0.0507454997,1.837310143|C,-2.8727938628,0.9848655 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File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 15:12:13 2018.